!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : LennardJones612_UniversalShifted__MO_959249795837_002 Supported species : Ac Ag Al Am Ar As At Au B Ba Be Bh Bi Bk Br C Ca Cd Ce Cf Cl Cm Cn Co Cr Cs Cu Db Ds Dy Er Es Eu F Fe Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Md Mg Mn Mo Mt N Na Nb Nd Ne Ni No Np O Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm U V W Xe Y Yb Zn Zr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac, PBC = TTT (Configuration in file "config-Ac-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 22808136683.9 2^p V(r_1,...,r_N) = 22808136683.9 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.80255629e+09 -1.52725354e+10 -9.95806315e+09 | -2.80255629e+09 -1.52725354e+10 -9.95806315e+09 1 2.24309527e+09 1.15040128e+10 -1.77493526e+10 | 2.24309527e+09 1.15040128e+10 -1.77493526e+10 2 1.70478992e+09 -1.04537083e+10 1.75413017e+10 | 1.70478992e+09 -1.04537083e+10 1.75413017e+10 3 -1.14532890e+09 1.42222309e+10 1.01661141e+10 | -1.14532890e+09 1.42222309e+10 1.01661141e+10 4 -2.80255629e+09 -1.52725354e+10 -9.95806315e+09 | -2.80255629e+09 -1.52725354e+10 -9.95806315e+09 5 2.24309527e+09 1.15040128e+10 -1.77493526e+10 | 2.24309527e+09 1.15040128e+10 -1.77493526e+10 6 1.70478992e+09 -1.04537083e+10 1.75413017e+10 | 1.70478992e+09 -1.04537083e+10 1.75413017e+10 7 -1.14532890e+09 1.42222309e+10 1.01661141e+10 | -1.14532890e+09 1.42222309e+10 1.01661141e+10 8 -2.80255629e+09 -1.52725354e+10 -9.95806315e+09 | -2.80255629e+09 -1.52725354e+10 -9.95806315e+09 9 2.24309527e+09 1.15040128e+10 -1.77493526e+10 | 2.24309527e+09 1.15040128e+10 -1.77493526e+10 10 1.70478992e+09 -1.04537083e+10 1.75413017e+10 | 1.70478992e+09 -1.04537083e+10 1.75413017e+10 11 -1.14532890e+09 1.42222309e+10 1.01661141e+10 | -1.14532890e+09 1.42222309e+10 1.01661141e+10 12 -2.80255629e+09 -1.52725354e+10 -9.95806315e+09 | -2.80255629e+09 -1.52725354e+10 -9.95806315e+09 13 2.24309527e+09 1.15040128e+10 -1.77493526e+10 | 2.24309527e+09 1.15040128e+10 -1.77493526e+10 14 1.70478992e+09 -1.04537083e+10 1.75413017e+10 | 1.70478992e+09 -1.04537083e+10 1.75413017e+10 15 -1.14532890e+09 1.42222309e+10 1.01661141e+10 | -1.14532890e+09 1.42222309e+10 1.01661141e+10 16 -2.80255629e+09 -1.52725354e+10 -9.95806315e+09 | -2.80255629e+09 -1.52725354e+10 -9.95806315e+09 17 2.24309527e+09 1.15040128e+10 -1.77493526e+10 | 2.24309527e+09 1.15040128e+10 -1.77493526e+10 18 1.70478992e+09 -1.04537083e+10 1.75413017e+10 | 1.70478992e+09 -1.04537083e+10 1.75413017e+10 19 -1.14532890e+09 1.42222309e+10 1.01661141e+10 | -1.14532890e+09 1.42222309e+10 1.01661141e+10 20 -2.80255629e+09 -1.52725354e+10 -9.95806315e+09 | -2.80255629e+09 -1.52725354e+10 -9.95806315e+09 21 2.24309527e+09 1.15040128e+10 -1.77493526e+10 | 2.24309527e+09 1.15040128e+10 -1.77493526e+10 22 1.70478992e+09 -1.04537083e+10 1.75413017e+10 | 1.70478992e+09 -1.04537083e+10 1.75413017e+10 23 -1.14532890e+09 1.42222309e+10 1.01661141e+10 | -1.14532890e+09 1.42222309e+10 1.01661141e+10 24 -2.80255629e+09 -1.52725354e+10 -9.95806315e+09 | -2.80255629e+09 -1.52725354e+10 -9.95806315e+09 25 2.24309527e+09 1.15040128e+10 -1.77493526e+10 | 2.24309527e+09 1.15040128e+10 -1.77493526e+10 26 1.70478992e+09 -1.04537083e+10 1.75413017e+10 | 1.70478992e+09 -1.04537083e+10 1.75413017e+10 27 -1.14532890e+09 1.42222309e+10 1.01661141e+10 | -1.14532890e+09 1.42222309e+10 1.01661141e+10 28 -2.80255629e+09 -1.52725354e+10 -9.95806315e+09 | -2.80255629e+09 -1.52725354e+10 -9.95806315e+09 29 2.24309527e+09 1.15040128e+10 -1.77493526e+10 | 2.24309527e+09 1.15040128e+10 -1.77493526e+10 30 1.70478992e+09 -1.04537083e+10 1.75413017e+10 | 1.70478992e+09 -1.04537083e+10 1.75413017e+10 31 -1.14532890e+09 1.42222309e+10 1.01661141e+10 | -1.14532890e+09 1.42222309e+10 1.01661141e+10 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac, PBC = TTF (Configuration in file "config-Ac-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1484418.83602 2^p V(r_1,...,r_N) = 1484418.83602 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.46600575e+05 6.19675391e+04 -8.31475200e+05 | -9.46600575e+05 6.19675391e+04 -8.31475200e+05 1 1.55460482e+05 2.74354119e+04 -2.33175394e+05 | 1.55460482e+05 2.74354119e+04 -2.33175394e+05 2 1.07057183e+06 2.00237470e+05 8.54002828e+05 | 1.07057183e+06 2.00237470e+05 8.54002828e+05 3 -2.79431735e+05 -2.89640421e+05 2.10647766e+05 | -2.79431735e+05 -2.89640421e+05 2.10647766e+05 4 -9.46600575e+05 6.19675391e+04 -8.31475200e+05 | -9.46600575e+05 6.19675391e+04 -8.31475200e+05 5 1.55460482e+05 2.74354119e+04 -2.33175394e+05 | 1.55460482e+05 2.74354119e+04 -2.33175394e+05 6 1.07057183e+06 2.00237470e+05 8.54002828e+05 | 1.07057183e+06 2.00237470e+05 8.54002828e+05 7 -2.79431735e+05 -2.89640421e+05 2.10647766e+05 | -2.79431735e+05 -2.89640421e+05 2.10647766e+05 8 -9.46600575e+05 6.19675391e+04 -8.31475200e+05 | -9.46600575e+05 6.19675391e+04 -8.31475200e+05 9 1.55460482e+05 2.74354119e+04 -2.33175394e+05 | 1.55460482e+05 2.74354119e+04 -2.33175394e+05 10 1.07057183e+06 2.00237470e+05 8.54002828e+05 | 1.07057183e+06 2.00237470e+05 8.54002828e+05 11 -2.79431735e+05 -2.89640421e+05 2.10647766e+05 | -2.79431735e+05 -2.89640421e+05 2.10647766e+05 12 -9.46600575e+05 6.19675391e+04 -8.31475200e+05 | -9.46600575e+05 6.19675391e+04 -8.31475200e+05 13 1.55460482e+05 2.74354119e+04 -2.33175394e+05 | 1.55460482e+05 2.74354119e+04 -2.33175394e+05 14 1.07057183e+06 2.00237470e+05 8.54002828e+05 | 1.07057183e+06 2.00237470e+05 8.54002828e+05 15 -2.79431735e+05 -2.89640421e+05 2.10647766e+05 | -2.79431735e+05 -2.89640421e+05 2.10647766e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac, PBC = TFT (Configuration in file "config-Ac-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 751253.241665 2^p V(r_1,...,r_N) = 751253.241665 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.68689029e+05 -1.96970135e+05 -1.57809014e+05 | -1.68689029e+05 -1.96970135e+05 -1.57809014e+05 1 1.14705998e+05 2.08414646e+05 2.18853667e+04 | 1.14705998e+05 2.08414646e+05 2.18853667e+04 2 1.36926294e+05 -1.78711727e+05 5.47931455e+04 | 1.36926294e+05 -1.78711727e+05 5.47931455e+04 3 -8.29432630e+04 1.67267216e+05 8.11305022e+04 | -8.29432630e+04 1.67267216e+05 8.11305022e+04 4 -1.68689029e+05 -1.96970135e+05 -1.57809014e+05 | -1.68689029e+05 -1.96970135e+05 -1.57809014e+05 5 1.14705998e+05 2.08414646e+05 2.18853667e+04 | 1.14705998e+05 2.08414646e+05 2.18853667e+04 6 1.36926294e+05 -1.78711727e+05 5.47931455e+04 | 1.36926294e+05 -1.78711727e+05 5.47931455e+04 7 -8.29432630e+04 1.67267216e+05 8.11305022e+04 | -8.29432630e+04 1.67267216e+05 8.11305022e+04 8 -1.68689029e+05 -1.96970135e+05 -1.57809014e+05 | -1.68689029e+05 -1.96970135e+05 -1.57809014e+05 9 1.14705998e+05 2.08414646e+05 2.18853667e+04 | 1.14705998e+05 2.08414646e+05 2.18853667e+04 10 1.36926294e+05 -1.78711727e+05 5.47931455e+04 | 1.36926294e+05 -1.78711727e+05 5.47931455e+04 11 -8.29432630e+04 1.67267216e+05 8.11305022e+04 | -8.29432630e+04 1.67267216e+05 8.11305022e+04 12 -1.68689029e+05 -1.96970135e+05 -1.57809014e+05 | -1.68689029e+05 -1.96970135e+05 -1.57809014e+05 13 1.14705998e+05 2.08414646e+05 2.18853667e+04 | 1.14705998e+05 2.08414646e+05 2.18853667e+04 14 1.36926294e+05 -1.78711727e+05 5.47931455e+04 | 1.36926294e+05 -1.78711727e+05 5.47931455e+04 15 -8.29432630e+04 1.67267216e+05 8.11305022e+04 | -8.29432630e+04 1.67267216e+05 8.11305022e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac, PBC = TFF (Configuration in file "config-Ac-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 240151.501054 2^p V(r_1,...,r_N) = 240151.501054 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.08353445e+04 -1.06182637e+05 -5.38568820e+04 | -6.08353445e+04 -1.06182637e+05 -5.38568820e+04 1 1.57219895e+05 9.71484544e+04 -2.57124675e+05 | 1.57219895e+05 9.71484544e+04 -2.57124675e+05 2 1.21604508e+05 -1.92046412e+05 1.53006456e+05 | 1.21604508e+05 -1.92046412e+05 1.53006456e+05 3 -2.17989059e+05 2.01080594e+05 1.57975102e+05 | -2.17989059e+05 2.01080594e+05 1.57975102e+05 4 -6.08353445e+04 -1.06182637e+05 -5.38568820e+04 | -6.08353445e+04 -1.06182637e+05 -5.38568820e+04 5 1.57219895e+05 9.71484544e+04 -2.57124675e+05 | 1.57219895e+05 9.71484544e+04 -2.57124675e+05 6 1.21604508e+05 -1.92046412e+05 1.53006456e+05 | 1.21604508e+05 -1.92046412e+05 1.53006456e+05 7 -2.17989059e+05 2.01080594e+05 1.57975102e+05 | -2.17989059e+05 2.01080594e+05 1.57975102e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac, PBC = FTT (Configuration in file "config-Ac-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2692622.67776 2^p V(r_1,...,r_N) = 2692622.67776 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.30544724e+06 -1.38260118e+06 -5.86570216e+05 | -1.30544724e+06 -1.38260118e+06 -5.86570216e+05 1 1.16877762e+06 1.48139275e+06 -9.74516192e+05 | 1.16877762e+06 1.48139275e+06 -9.74516192e+05 2 7.33411355e+05 -6.46319871e+05 7.60064341e+05 | 7.33411355e+05 -6.46319871e+05 7.60064341e+05 3 -5.96741735e+05 5.47528307e+05 8.01022067e+05 | -5.96741735e+05 5.47528307e+05 8.01022067e+05 4 -1.30544724e+06 -1.38260118e+06 -5.86570216e+05 | -1.30544724e+06 -1.38260118e+06 -5.86570216e+05 5 1.16877762e+06 1.48139275e+06 -9.74516192e+05 | 1.16877762e+06 1.48139275e+06 -9.74516192e+05 6 7.33411355e+05 -6.46319871e+05 7.60064341e+05 | 7.33411355e+05 -6.46319871e+05 7.60064341e+05 7 -5.96741735e+05 5.47528307e+05 8.01022067e+05 | -5.96741735e+05 5.47528307e+05 8.01022067e+05 8 -1.30544724e+06 -1.38260118e+06 -5.86570216e+05 | -1.30544724e+06 -1.38260118e+06 -5.86570216e+05 9 1.16877762e+06 1.48139275e+06 -9.74516192e+05 | 1.16877762e+06 1.48139275e+06 -9.74516192e+05 10 7.33411355e+05 -6.46319871e+05 7.60064341e+05 | 7.33411355e+05 -6.46319871e+05 7.60064341e+05 11 -5.96741735e+05 5.47528307e+05 8.01022067e+05 | -5.96741735e+05 5.47528307e+05 8.01022067e+05 12 -1.30544724e+06 -1.38260118e+06 -5.86570216e+05 | -1.30544724e+06 -1.38260118e+06 -5.86570216e+05 13 1.16877762e+06 1.48139275e+06 -9.74516192e+05 | 1.16877762e+06 1.48139275e+06 -9.74516192e+05 14 7.33411355e+05 -6.46319871e+05 7.60064341e+05 | 7.33411355e+05 -6.46319871e+05 7.60064341e+05 15 -5.96741735e+05 5.47528307e+05 8.01022067e+05 | -5.96741735e+05 5.47528307e+05 8.01022067e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac, PBC = FTF (Configuration in file "config-Ac-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 243812.560966 2^p V(r_1,...,r_N) = 243812.560966 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.28304905e+05 -5.21174035e+04 -1.20937511e+05 | -1.28304905e+05 -5.21174035e+04 -1.20937511e+05 1 1.15218872e+05 9.48786277e+04 -1.65217623e+05 | 1.15218872e+05 9.48786277e+04 -1.65217623e+05 2 1.94840249e+05 -1.75078111e+05 2.02553042e+05 | 1.94840249e+05 -1.75078111e+05 2.02553042e+05 3 -1.81754215e+05 1.32316887e+05 8.36020920e+04 | -1.81754215e+05 1.32316887e+05 8.36020920e+04 4 -1.28304905e+05 -5.21174035e+04 -1.20937511e+05 | -1.28304905e+05 -5.21174035e+04 -1.20937511e+05 5 1.15218872e+05 9.48786277e+04 -1.65217623e+05 | 1.15218872e+05 9.48786277e+04 -1.65217623e+05 6 1.94840249e+05 -1.75078111e+05 2.02553042e+05 | 1.94840249e+05 -1.75078111e+05 2.02553042e+05 7 -1.81754215e+05 1.32316887e+05 8.36020920e+04 | -1.81754215e+05 1.32316887e+05 8.36020920e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac, PBC = FFT (Configuration in file "config-Ac-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 732292.784845 2^p V(r_1,...,r_N) = 732292.784845 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.50265242e+05 -1.26123035e+06 1.11879308e+06 | -3.50265242e+05 -1.26123035e+06 1.11879308e+06 1 1.51186106e+05 1.30822473e+05 1.27501996e+05 | 1.51186106e+05 1.30822473e+05 1.27501996e+05 2 5.47368404e+05 -1.83596010e+05 -3.62394604e+05 | 5.47368404e+05 -1.83596010e+05 -3.62394604e+05 3 -3.48289268e+05 1.31400389e+06 -8.83900468e+05 | -3.48289268e+05 1.31400389e+06 -8.83900468e+05 4 -3.50265242e+05 -1.26123035e+06 1.11879308e+06 | -3.50265242e+05 -1.26123035e+06 1.11879308e+06 5 1.51186106e+05 1.30822473e+05 1.27501996e+05 | 1.51186106e+05 1.30822473e+05 1.27501996e+05 6 5.47368404e+05 -1.83596010e+05 -3.62394604e+05 | 5.47368404e+05 -1.83596010e+05 -3.62394604e+05 7 -3.48289268e+05 1.31400389e+06 -8.83900468e+05 | -3.48289268e+05 1.31400389e+06 -8.83900468e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTT (Configuration in file "config-Ag-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8131267.63386 2^p V(r_1,...,r_N) = 8131267.63386 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.68036184e+06 -3.26405846e+06 -3.82647788e+06 | -1.68036184e+06 -3.26405846e+06 -3.82647788e+06 1 1.11117646e+06 4.56469836e+06 -2.55845314e+06 | 1.11117646e+06 4.56469836e+06 -2.55845314e+06 2 2.65618947e+05 -4.84845792e+06 2.91172659e+06 | 2.65618947e+05 -4.84845792e+06 2.91172659e+06 3 3.03566431e+05 3.54781803e+06 3.47320443e+06 | 3.03566431e+05 3.54781803e+06 3.47320443e+06 4 -1.68036184e+06 -3.26405846e+06 -3.82647788e+06 | -1.68036184e+06 -3.26405846e+06 -3.82647788e+06 5 1.11117646e+06 4.56469836e+06 -2.55845314e+06 | 1.11117646e+06 4.56469836e+06 -2.55845314e+06 6 2.65618947e+05 -4.84845792e+06 2.91172659e+06 | 2.65618947e+05 -4.84845792e+06 2.91172659e+06 7 3.03566431e+05 3.54781803e+06 3.47320443e+06 | 3.03566431e+05 3.54781803e+06 3.47320443e+06 8 -1.68036184e+06 -3.26405846e+06 -3.82647788e+06 | -1.68036184e+06 -3.26405846e+06 -3.82647788e+06 9 1.11117646e+06 4.56469836e+06 -2.55845314e+06 | 1.11117646e+06 4.56469836e+06 -2.55845314e+06 10 2.65618947e+05 -4.84845792e+06 2.91172659e+06 | 2.65618947e+05 -4.84845792e+06 2.91172659e+06 11 3.03566431e+05 3.54781803e+06 3.47320443e+06 | 3.03566431e+05 3.54781803e+06 3.47320443e+06 12 -1.68036184e+06 -3.26405846e+06 -3.82647788e+06 | -1.68036184e+06 -3.26405846e+06 -3.82647788e+06 13 1.11117646e+06 4.56469836e+06 -2.55845314e+06 | 1.11117646e+06 4.56469836e+06 -2.55845314e+06 14 2.65618947e+05 -4.84845792e+06 2.91172659e+06 | 2.65618947e+05 -4.84845792e+06 2.91172659e+06 15 3.03566431e+05 3.54781803e+06 3.47320443e+06 | 3.03566431e+05 3.54781803e+06 3.47320443e+06 16 -1.68036184e+06 -3.26405846e+06 -3.82647788e+06 | -1.68036184e+06 -3.26405846e+06 -3.82647788e+06 17 1.11117646e+06 4.56469836e+06 -2.55845314e+06 | 1.11117646e+06 4.56469836e+06 -2.55845314e+06 18 2.65618947e+05 -4.84845792e+06 2.91172659e+06 | 2.65618947e+05 -4.84845792e+06 2.91172659e+06 19 3.03566431e+05 3.54781803e+06 3.47320443e+06 | 3.03566431e+05 3.54781803e+06 3.47320443e+06 20 -1.68036184e+06 -3.26405846e+06 -3.82647788e+06 | -1.68036184e+06 -3.26405846e+06 -3.82647788e+06 21 1.11117646e+06 4.56469836e+06 -2.55845314e+06 | 1.11117646e+06 4.56469836e+06 -2.55845314e+06 22 2.65618947e+05 -4.84845792e+06 2.91172659e+06 | 2.65618947e+05 -4.84845792e+06 2.91172659e+06 23 3.03566431e+05 3.54781803e+06 3.47320443e+06 | 3.03566431e+05 3.54781803e+06 3.47320443e+06 24 -1.68036184e+06 -3.26405846e+06 -3.82647788e+06 | -1.68036184e+06 -3.26405846e+06 -3.82647788e+06 25 1.11117646e+06 4.56469836e+06 -2.55845314e+06 | 1.11117646e+06 4.56469836e+06 -2.55845314e+06 26 2.65618947e+05 -4.84845792e+06 2.91172659e+06 | 2.65618947e+05 -4.84845792e+06 2.91172659e+06 27 3.03566431e+05 3.54781803e+06 3.47320443e+06 | 3.03566431e+05 3.54781803e+06 3.47320443e+06 28 -1.68036184e+06 -3.26405846e+06 -3.82647788e+06 | -1.68036184e+06 -3.26405846e+06 -3.82647788e+06 29 1.11117646e+06 4.56469836e+06 -2.55845314e+06 | 1.11117646e+06 4.56469836e+06 -2.55845314e+06 30 2.65618947e+05 -4.84845792e+06 2.91172659e+06 | 2.65618947e+05 -4.84845792e+06 2.91172659e+06 31 3.03566431e+05 3.54781803e+06 3.47320443e+06 | 3.03566431e+05 3.54781803e+06 3.47320443e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTF (Configuration in file "config-Ag-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5072.48435774 2^p V(r_1,...,r_N) = 5072.48435774 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.93426881e+02 -1.03529959e+03 -6.48837895e+02 | 7.93426881e+02 -1.03529959e+03 -6.48837895e+02 1 -1.21622570e+03 9.74587595e+02 -8.06798793e+02 | -1.21622570e+03 9.74587595e+02 -8.06798793e+02 2 -3.14239604e+03 3.06224980e+03 9.18698264e+02 | -3.14239604e+03 3.06224980e+03 9.18698264e+02 3 3.56519486e+03 -3.00153781e+03 5.36938423e+02 | 3.56519486e+03 -3.00153781e+03 5.36938423e+02 4 7.93426881e+02 -1.03529959e+03 -6.48837895e+02 | 7.93426881e+02 -1.03529959e+03 -6.48837895e+02 5 -1.21622570e+03 9.74587595e+02 -8.06798793e+02 | -1.21622570e+03 9.74587595e+02 -8.06798793e+02 6 -3.14239604e+03 3.06224980e+03 9.18698264e+02 | -3.14239604e+03 3.06224980e+03 9.18698264e+02 7 3.56519486e+03 -3.00153781e+03 5.36938423e+02 | 3.56519486e+03 -3.00153781e+03 5.36938423e+02 8 7.93426881e+02 -1.03529959e+03 -6.48837895e+02 | 7.93426881e+02 -1.03529959e+03 -6.48837895e+02 9 -1.21622570e+03 9.74587595e+02 -8.06798793e+02 | -1.21622570e+03 9.74587595e+02 -8.06798793e+02 10 -3.14239604e+03 3.06224980e+03 9.18698264e+02 | -3.14239604e+03 3.06224980e+03 9.18698264e+02 11 3.56519486e+03 -3.00153781e+03 5.36938423e+02 | 3.56519486e+03 -3.00153781e+03 5.36938423e+02 12 7.93426881e+02 -1.03529959e+03 -6.48837895e+02 | 7.93426881e+02 -1.03529959e+03 -6.48837895e+02 13 -1.21622570e+03 9.74587595e+02 -8.06798793e+02 | -1.21622570e+03 9.74587595e+02 -8.06798793e+02 14 -3.14239604e+03 3.06224980e+03 9.18698264e+02 | -3.14239604e+03 3.06224980e+03 9.18698264e+02 15 3.56519486e+03 -3.00153781e+03 5.36938423e+02 | 3.56519486e+03 -3.00153781e+03 5.36938423e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFT (Configuration in file "config-Ag-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 22737.4623873 2^p V(r_1,...,r_N) = 22737.4623873 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.70317981e+03 -4.19679110e+03 -5.65859216e+03 | 7.70317981e+03 -4.19679110e+03 -5.65859216e+03 1 -1.39030071e+04 9.29234990e+03 -1.69008543e+04 | -1.39030071e+04 9.29234990e+03 -1.69008543e+04 2 -7.13015301e+03 -8.98342296e+03 8.29648550e+03 | -7.13015301e+03 -8.98342296e+03 8.29648550e+03 3 1.33299803e+04 3.88786415e+03 1.42629610e+04 | 1.33299803e+04 3.88786415e+03 1.42629610e+04 4 7.70317981e+03 -4.19679110e+03 -5.65859216e+03 | 7.70317981e+03 -4.19679110e+03 -5.65859216e+03 5 -1.39030071e+04 9.29234990e+03 -1.69008543e+04 | -1.39030071e+04 9.29234990e+03 -1.69008543e+04 6 -7.13015301e+03 -8.98342296e+03 8.29648550e+03 | -7.13015301e+03 -8.98342296e+03 8.29648550e+03 7 1.33299803e+04 3.88786415e+03 1.42629610e+04 | 1.33299803e+04 3.88786415e+03 1.42629610e+04 8 7.70317981e+03 -4.19679110e+03 -5.65859216e+03 | 7.70317981e+03 -4.19679110e+03 -5.65859216e+03 9 -1.39030071e+04 9.29234990e+03 -1.69008543e+04 | -1.39030071e+04 9.29234990e+03 -1.69008543e+04 10 -7.13015301e+03 -8.98342296e+03 8.29648550e+03 | -7.13015301e+03 -8.98342296e+03 8.29648550e+03 11 1.33299803e+04 3.88786415e+03 1.42629610e+04 | 1.33299803e+04 3.88786415e+03 1.42629610e+04 12 7.70317981e+03 -4.19679110e+03 -5.65859216e+03 | 7.70317981e+03 -4.19679110e+03 -5.65859216e+03 13 -1.39030071e+04 9.29234990e+03 -1.69008543e+04 | -1.39030071e+04 9.29234990e+03 -1.69008543e+04 14 -7.13015301e+03 -8.98342296e+03 8.29648550e+03 | -7.13015301e+03 -8.98342296e+03 8.29648550e+03 15 1.33299803e+04 3.88786415e+03 1.42629610e+04 | 1.33299803e+04 3.88786415e+03 1.42629610e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFF (Configuration in file "config-Ag-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3122.65232178 2^p V(r_1,...,r_N) = 3122.65232178 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.88700730e+03 -8.16182043e+02 -5.00507504e+03 | -3.88700730e+03 -8.16182043e+02 -5.00507504e+03 1 1.09493842e+03 6.73481529e+02 -1.38936796e+03 | 1.09493842e+03 6.73481529e+02 -1.38936796e+03 2 4.30723425e+03 -2.11643421e+03 3.72221171e+03 | 4.30723425e+03 -2.11643421e+03 3.72221171e+03 3 -1.51516537e+03 2.25913473e+03 2.67223129e+03 | -1.51516537e+03 2.25913473e+03 2.67223129e+03 4 -3.88700730e+03 -8.16182043e+02 -5.00507504e+03 | -3.88700730e+03 -8.16182043e+02 -5.00507504e+03 5 1.09493842e+03 6.73481529e+02 -1.38936796e+03 | 1.09493842e+03 6.73481529e+02 -1.38936796e+03 6 4.30723425e+03 -2.11643421e+03 3.72221171e+03 | 4.30723425e+03 -2.11643421e+03 3.72221171e+03 7 -1.51516537e+03 2.25913473e+03 2.67223129e+03 | -1.51516537e+03 2.25913473e+03 2.67223129e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTT (Configuration in file "config-Ag-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 36091.9367454 2^p V(r_1,...,r_N) = 36091.9367454 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.60678995e+03 -1.04273336e+04 -1.02188693e+04 | -5.60678995e+03 -1.04273336e+04 -1.02188693e+04 1 4.98670292e+03 1.45550837e+03 -4.17974508e+03 | 4.98670292e+03 1.45550837e+03 -4.17974508e+03 2 3.25880044e+04 -3.07746750e+04 9.46287045e+03 | 3.25880044e+04 -3.07746750e+04 9.46287045e+03 3 -3.19679174e+04 3.97465002e+04 4.93574395e+03 | -3.19679174e+04 3.97465002e+04 4.93574395e+03 4 -5.60678995e+03 -1.04273336e+04 -1.02188693e+04 | -5.60678995e+03 -1.04273336e+04 -1.02188693e+04 5 4.98670292e+03 1.45550837e+03 -4.17974508e+03 | 4.98670292e+03 1.45550837e+03 -4.17974508e+03 6 3.25880044e+04 -3.07746750e+04 9.46287045e+03 | 3.25880044e+04 -3.07746750e+04 9.46287045e+03 7 -3.19679174e+04 3.97465002e+04 4.93574395e+03 | -3.19679174e+04 3.97465002e+04 4.93574395e+03 8 -5.60678995e+03 -1.04273336e+04 -1.02188693e+04 | -5.60678995e+03 -1.04273336e+04 -1.02188693e+04 9 4.98670292e+03 1.45550837e+03 -4.17974508e+03 | 4.98670292e+03 1.45550837e+03 -4.17974508e+03 10 3.25880044e+04 -3.07746750e+04 9.46287045e+03 | 3.25880044e+04 -3.07746750e+04 9.46287045e+03 11 -3.19679174e+04 3.97465002e+04 4.93574395e+03 | -3.19679174e+04 3.97465002e+04 4.93574395e+03 12 -5.60678995e+03 -1.04273336e+04 -1.02188693e+04 | -5.60678995e+03 -1.04273336e+04 -1.02188693e+04 13 4.98670292e+03 1.45550837e+03 -4.17974508e+03 | 4.98670292e+03 1.45550837e+03 -4.17974508e+03 14 3.25880044e+04 -3.07746750e+04 9.46287045e+03 | 3.25880044e+04 -3.07746750e+04 9.46287045e+03 15 -3.19679174e+04 3.97465002e+04 4.93574395e+03 | -3.19679174e+04 3.97465002e+04 4.93574395e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTF (Configuration in file "config-Ag-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1995.84195933 2^p V(r_1,...,r_N) = 1995.84195933 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.81306841e+03 3.08185413e+03 -5.65792411e+01 | -3.81306841e+03 3.08185413e+03 -5.65792411e+01 1 3.91736894e+03 -2.95871640e+03 -5.18862870e+02 | 3.91736894e+03 -2.95871640e+03 -5.18862870e+02 2 1.27369544e+03 -9.20515963e+02 7.82852126e+01 | 1.27369544e+03 -9.20515963e+02 7.82852126e+01 3 -1.37799597e+03 7.97378228e+02 4.97156899e+02 | -1.37799597e+03 7.97378228e+02 4.97156899e+02 4 -3.81306841e+03 3.08185413e+03 -5.65792411e+01 | -3.81306841e+03 3.08185413e+03 -5.65792411e+01 5 3.91736894e+03 -2.95871640e+03 -5.18862870e+02 | 3.91736894e+03 -2.95871640e+03 -5.18862870e+02 6 1.27369544e+03 -9.20515963e+02 7.82852126e+01 | 1.27369544e+03 -9.20515963e+02 7.82852126e+01 7 -1.37799597e+03 7.97378228e+02 4.97156899e+02 | -1.37799597e+03 7.97378228e+02 4.97156899e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FFT (Configuration in file "config-Ag-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 996.473412106 2^p V(r_1,...,r_N) = 996.473412106 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.11375118e+03 -6.15650332e+02 -8.97287598e+02 | -1.11375118e+03 -6.15650332e+02 -8.97287598e+02 1 3.83381458e+02 9.31813932e+02 -5.87407199e+02 | 3.83381458e+02 9.31813932e+02 -5.87407199e+02 2 1.01525103e+03 -1.00508973e+03 1.02885521e+03 | 1.01525103e+03 -1.00508973e+03 1.02885521e+03 3 -2.84881306e+02 6.88926127e+02 4.55839587e+02 | -2.84881306e+02 6.88926127e+02 4.55839587e+02 4 -1.11375118e+03 -6.15650332e+02 -8.97287598e+02 | -1.11375118e+03 -6.15650332e+02 -8.97287598e+02 5 3.83381458e+02 9.31813932e+02 -5.87407199e+02 | 3.83381458e+02 9.31813932e+02 -5.87407199e+02 6 1.01525103e+03 -1.00508973e+03 1.02885521e+03 | 1.01525103e+03 -1.00508973e+03 1.02885521e+03 7 -2.84881306e+02 6.88926127e+02 4.55839587e+02 | -2.84881306e+02 6.88926127e+02 4.55839587e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13362048.8212 2^p V(r_1,...,r_N) = 13362048.8212 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.67143103e+06 -7.33664581e+06 -1.34446439e+07 | 1.67143103e+06 -7.33664581e+06 -1.34446439e+07 1 1.74054796e+06 1.05367342e+06 7.11496397e+04 | 1.74054796e+06 1.05367342e+06 7.11496397e+04 2 4.05316471e+06 -4.09717239e+06 2.40693072e+06 | 4.05316471e+06 -4.09717239e+06 2.40693072e+06 3 -7.46514371e+06 1.03801448e+07 1.09665636e+07 | -7.46514371e+06 1.03801448e+07 1.09665636e+07 4 1.67143103e+06 -7.33664581e+06 -1.34446439e+07 | 1.67143103e+06 -7.33664581e+06 -1.34446439e+07 5 1.74054796e+06 1.05367342e+06 7.11496397e+04 | 1.74054796e+06 1.05367342e+06 7.11496397e+04 6 4.05316471e+06 -4.09717239e+06 2.40693072e+06 | 4.05316471e+06 -4.09717239e+06 2.40693072e+06 7 -7.46514371e+06 1.03801448e+07 1.09665636e+07 | -7.46514371e+06 1.03801448e+07 1.09665636e+07 8 1.67143103e+06 -7.33664581e+06 -1.34446439e+07 | 1.67143103e+06 -7.33664581e+06 -1.34446439e+07 9 1.74054796e+06 1.05367342e+06 7.11496397e+04 | 1.74054796e+06 1.05367342e+06 7.11496397e+04 10 4.05316471e+06 -4.09717239e+06 2.40693072e+06 | 4.05316471e+06 -4.09717239e+06 2.40693072e+06 11 -7.46514371e+06 1.03801448e+07 1.09665636e+07 | -7.46514371e+06 1.03801448e+07 1.09665636e+07 12 1.67143103e+06 -7.33664581e+06 -1.34446439e+07 | 1.67143103e+06 -7.33664581e+06 -1.34446439e+07 13 1.74054796e+06 1.05367342e+06 7.11496397e+04 | 1.74054796e+06 1.05367342e+06 7.11496397e+04 14 4.05316471e+06 -4.09717239e+06 2.40693072e+06 | 4.05316471e+06 -4.09717239e+06 2.40693072e+06 15 -7.46514371e+06 1.03801448e+07 1.09665636e+07 | -7.46514371e+06 1.03801448e+07 1.09665636e+07 16 1.67143103e+06 -7.33664581e+06 -1.34446439e+07 | 1.67143103e+06 -7.33664581e+06 -1.34446439e+07 17 1.74054796e+06 1.05367342e+06 7.11496397e+04 | 1.74054796e+06 1.05367342e+06 7.11496397e+04 18 4.05316471e+06 -4.09717239e+06 2.40693072e+06 | 4.05316471e+06 -4.09717239e+06 2.40693072e+06 19 -7.46514371e+06 1.03801448e+07 1.09665636e+07 | -7.46514371e+06 1.03801448e+07 1.09665636e+07 20 1.67143103e+06 -7.33664581e+06 -1.34446439e+07 | 1.67143103e+06 -7.33664581e+06 -1.34446439e+07 21 1.74054796e+06 1.05367342e+06 7.11496397e+04 | 1.74054796e+06 1.05367342e+06 7.11496397e+04 22 4.05316471e+06 -4.09717239e+06 2.40693072e+06 | 4.05316471e+06 -4.09717239e+06 2.40693072e+06 23 -7.46514371e+06 1.03801448e+07 1.09665636e+07 | -7.46514371e+06 1.03801448e+07 1.09665636e+07 24 1.67143103e+06 -7.33664581e+06 -1.34446439e+07 | 1.67143103e+06 -7.33664581e+06 -1.34446439e+07 25 1.74054796e+06 1.05367342e+06 7.11496397e+04 | 1.74054796e+06 1.05367342e+06 7.11496397e+04 26 4.05316471e+06 -4.09717239e+06 2.40693072e+06 | 4.05316471e+06 -4.09717239e+06 2.40693072e+06 27 -7.46514371e+06 1.03801448e+07 1.09665636e+07 | -7.46514371e+06 1.03801448e+07 1.09665636e+07 28 1.67143103e+06 -7.33664581e+06 -1.34446439e+07 | 1.67143103e+06 -7.33664581e+06 -1.34446439e+07 29 1.74054796e+06 1.05367342e+06 7.11496397e+04 | 1.74054796e+06 1.05367342e+06 7.11496397e+04 30 4.05316471e+06 -4.09717239e+06 2.40693072e+06 | 4.05316471e+06 -4.09717239e+06 2.40693072e+06 31 -7.46514371e+06 1.03801448e+07 1.09665636e+07 | -7.46514371e+06 1.03801448e+07 1.09665636e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 56.2920655129 2^p V(r_1,...,r_N) = 56.2920655129 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.80633620e+02 -1.23683141e+02 -1.27880735e+02 | 1.80633620e+02 -1.23683141e+02 -1.27880735e+02 1 -1.04783387e+02 1.22282043e+02 -3.32271765e+01 | -1.04783387e+02 1.22282043e+02 -3.32271765e+01 2 -1.30906472e+02 -1.32767407e+02 1.06842767e+02 | -1.30906472e+02 -1.32767407e+02 1.06842767e+02 3 5.50562381e+01 1.34168505e+02 5.42651443e+01 | 5.50562381e+01 1.34168505e+02 5.42651443e+01 4 1.80633620e+02 -1.23683141e+02 -1.27880735e+02 | 1.80633620e+02 -1.23683141e+02 -1.27880735e+02 5 -1.04783387e+02 1.22282043e+02 -3.32271765e+01 | -1.04783387e+02 1.22282043e+02 -3.32271765e+01 6 -1.30906472e+02 -1.32767407e+02 1.06842767e+02 | -1.30906472e+02 -1.32767407e+02 1.06842767e+02 7 5.50562381e+01 1.34168505e+02 5.42651443e+01 | 5.50562381e+01 1.34168505e+02 5.42651443e+01 8 1.80633620e+02 -1.23683141e+02 -1.27880735e+02 | 1.80633620e+02 -1.23683141e+02 -1.27880735e+02 9 -1.04783387e+02 1.22282043e+02 -3.32271765e+01 | -1.04783387e+02 1.22282043e+02 -3.32271765e+01 10 -1.30906472e+02 -1.32767407e+02 1.06842767e+02 | -1.30906472e+02 -1.32767407e+02 1.06842767e+02 11 5.50562381e+01 1.34168505e+02 5.42651443e+01 | 5.50562381e+01 1.34168505e+02 5.42651443e+01 12 1.80633620e+02 -1.23683141e+02 -1.27880735e+02 | 1.80633620e+02 -1.23683141e+02 -1.27880735e+02 13 -1.04783387e+02 1.22282043e+02 -3.32271765e+01 | -1.04783387e+02 1.22282043e+02 -3.32271765e+01 14 -1.30906472e+02 -1.32767407e+02 1.06842767e+02 | -1.30906472e+02 -1.32767407e+02 1.06842767e+02 15 5.50562381e+01 1.34168505e+02 5.42651443e+01 | 5.50562381e+01 1.34168505e+02 5.42651443e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 560.810811482 2^p V(r_1,...,r_N) = 560.810811482 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.65536481e+02 -1.00717048e+02 2.44876699e+02 | -6.65536481e+02 -1.00717048e+02 2.44876699e+02 1 1.12127754e+02 7.18879322e+01 2.36407746e+02 | 1.12127754e+02 7.18879322e+01 2.36407746e+02 2 6.74793418e+02 3.86761345e+01 -2.66002440e+02 | 6.74793418e+02 3.86761345e+01 -2.66002440e+02 3 -1.21384691e+02 -9.84701916e+00 -2.15282005e+02 | -1.21384691e+02 -9.84701916e+00 -2.15282005e+02 4 -6.65536481e+02 -1.00717048e+02 2.44876699e+02 | -6.65536481e+02 -1.00717048e+02 2.44876699e+02 5 1.12127754e+02 7.18879322e+01 2.36407746e+02 | 1.12127754e+02 7.18879322e+01 2.36407746e+02 6 6.74793418e+02 3.86761345e+01 -2.66002440e+02 | 6.74793418e+02 3.86761345e+01 -2.66002440e+02 7 -1.21384691e+02 -9.84701916e+00 -2.15282005e+02 | -1.21384691e+02 -9.84701916e+00 -2.15282005e+02 8 -6.65536481e+02 -1.00717048e+02 2.44876699e+02 | -6.65536481e+02 -1.00717048e+02 2.44876699e+02 9 1.12127754e+02 7.18879322e+01 2.36407746e+02 | 1.12127754e+02 7.18879322e+01 2.36407746e+02 10 6.74793418e+02 3.86761345e+01 -2.66002440e+02 | 6.74793418e+02 3.86761345e+01 -2.66002440e+02 11 -1.21384691e+02 -9.84701916e+00 -2.15282005e+02 | -1.21384691e+02 -9.84701916e+00 -2.15282005e+02 12 -6.65536481e+02 -1.00717048e+02 2.44876699e+02 | -6.65536481e+02 -1.00717048e+02 2.44876699e+02 13 1.12127754e+02 7.18879322e+01 2.36407746e+02 | 1.12127754e+02 7.18879322e+01 2.36407746e+02 14 6.74793418e+02 3.86761345e+01 -2.66002440e+02 | 6.74793418e+02 3.86761345e+01 -2.66002440e+02 15 -1.21384691e+02 -9.84701916e+00 -2.15282005e+02 | -1.21384691e+02 -9.84701916e+00 -2.15282005e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 182.627904563 2^p V(r_1,...,r_N) = 182.627904563 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.11452347e+02 -1.55419347e+02 -1.32934180e+02 | 2.11452347e+02 -1.55419347e+02 -1.32934180e+02 1 -1.05156797e+02 1.40559140e+02 -5.12916077e+01 | -1.05156797e+02 1.40559140e+02 -5.12916077e+01 2 2.80879674e+02 -4.45559855e+02 1.56425622e+02 | 2.80879674e+02 -4.45559855e+02 1.56425622e+02 3 -3.87175224e+02 4.60420062e+02 2.78001657e+01 | -3.87175224e+02 4.60420062e+02 2.78001657e+01 4 2.11452347e+02 -1.55419347e+02 -1.32934180e+02 | 2.11452347e+02 -1.55419347e+02 -1.32934180e+02 5 -1.05156797e+02 1.40559140e+02 -5.12916077e+01 | -1.05156797e+02 1.40559140e+02 -5.12916077e+01 6 2.80879674e+02 -4.45559855e+02 1.56425622e+02 | 2.80879674e+02 -4.45559855e+02 1.56425622e+02 7 -3.87175224e+02 4.60420062e+02 2.78001657e+01 | -3.87175224e+02 4.60420062e+02 2.78001657e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 712.041168138 2^p V(r_1,...,r_N) = 712.041168138 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.31773632e+02 -4.55840357e+02 -5.91711730e+01 | -2.31773632e+02 -4.55840357e+02 -5.91711730e+01 1 1.79567270e+02 -2.07191849e+02 1.48743654e+02 | 1.79567270e+02 -2.07191849e+02 1.48743654e+02 2 3.07690742e+02 1.35947164e+02 -1.81110417e+02 | 3.07690742e+02 1.35947164e+02 -1.81110417e+02 3 -2.55484381e+02 5.27085042e+02 9.15379361e+01 | -2.55484381e+02 5.27085042e+02 9.15379361e+01 4 -2.31773632e+02 -4.55840357e+02 -5.91711730e+01 | -2.31773632e+02 -4.55840357e+02 -5.91711730e+01 5 1.79567270e+02 -2.07191849e+02 1.48743654e+02 | 1.79567270e+02 -2.07191849e+02 1.48743654e+02 6 3.07690742e+02 1.35947164e+02 -1.81110417e+02 | 3.07690742e+02 1.35947164e+02 -1.81110417e+02 7 -2.55484381e+02 5.27085042e+02 9.15379361e+01 | -2.55484381e+02 5.27085042e+02 9.15379361e+01 8 -2.31773632e+02 -4.55840357e+02 -5.91711730e+01 | -2.31773632e+02 -4.55840357e+02 -5.91711730e+01 9 1.79567270e+02 -2.07191849e+02 1.48743654e+02 | 1.79567270e+02 -2.07191849e+02 1.48743654e+02 10 3.07690742e+02 1.35947164e+02 -1.81110417e+02 | 3.07690742e+02 1.35947164e+02 -1.81110417e+02 11 -2.55484381e+02 5.27085042e+02 9.15379361e+01 | -2.55484381e+02 5.27085042e+02 9.15379361e+01 12 -2.31773632e+02 -4.55840357e+02 -5.91711730e+01 | -2.31773632e+02 -4.55840357e+02 -5.91711730e+01 13 1.79567270e+02 -2.07191849e+02 1.48743654e+02 | 1.79567270e+02 -2.07191849e+02 1.48743654e+02 14 3.07690742e+02 1.35947164e+02 -1.81110417e+02 | 3.07690742e+02 1.35947164e+02 -1.81110417e+02 15 -2.55484381e+02 5.27085042e+02 9.15379361e+01 | -2.55484381e+02 5.27085042e+02 9.15379361e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 148.468899695 2^p V(r_1,...,r_N) = 148.468899695 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.83326657e+02 -4.06409492e+01 -1.68098057e+02 | -1.83326657e+02 -4.06409492e+01 -1.68098057e+02 1 9.26448529e+01 1.65463837e+02 -2.39046313e+02 | 9.26448529e+01 1.65463837e+02 -2.39046313e+02 2 2.94292826e+02 -2.40653360e+02 2.98976222e+02 | 2.94292826e+02 -2.40653360e+02 2.98976222e+02 3 -2.03611022e+02 1.15830472e+02 1.08168148e+02 | -2.03611022e+02 1.15830472e+02 1.08168148e+02 4 -1.83326657e+02 -4.06409492e+01 -1.68098057e+02 | -1.83326657e+02 -4.06409492e+01 -1.68098057e+02 5 9.26448529e+01 1.65463837e+02 -2.39046313e+02 | 9.26448529e+01 1.65463837e+02 -2.39046313e+02 6 2.94292826e+02 -2.40653360e+02 2.98976222e+02 | 2.94292826e+02 -2.40653360e+02 2.98976222e+02 7 -2.03611022e+02 1.15830472e+02 1.08168148e+02 | -2.03611022e+02 1.15830472e+02 1.08168148e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 564.79611122 2^p V(r_1,...,r_N) = 564.79611122 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.59215230e+02 -1.08438789e+03 3.13529469e+02 | -9.59215230e+02 -1.08438789e+03 3.13529469e+02 1 7.57877979e+02 1.29791095e+03 4.35975847e+02 | 7.57877979e+02 1.29791095e+03 4.35975847e+02 2 4.59110411e+02 -3.65989391e+02 -5.49986842e+02 | 4.59110411e+02 -3.65989391e+02 -5.49986842e+02 3 -2.57773161e+02 1.52466338e+02 -1.99518473e+02 | -2.57773161e+02 1.52466338e+02 -1.99518473e+02 4 -9.59215230e+02 -1.08438789e+03 3.13529469e+02 | -9.59215230e+02 -1.08438789e+03 3.13529469e+02 5 7.57877979e+02 1.29791095e+03 4.35975847e+02 | 7.57877979e+02 1.29791095e+03 4.35975847e+02 6 4.59110411e+02 -3.65989391e+02 -5.49986842e+02 | 4.59110411e+02 -3.65989391e+02 -5.49986842e+02 7 -2.57773161e+02 1.52466338e+02 -1.99518473e+02 | -2.57773161e+02 1.52466338e+02 -1.99518473e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am, PBC = TTT (Configuration in file "config-Am-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 30300436.8856 2^p V(r_1,...,r_N) = 30300436.8856 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.19556052e+07 -2.78976042e+07 -9.60802438e+05 | -1.19556052e+07 -2.78976042e+07 -9.60802438e+05 1 1.20985326e+07 2.75473955e+07 -1.93310585e+06 | 1.20985326e+07 2.75473955e+07 -1.93310585e+06 2 1.08157326e+07 -5.36705295e+06 1.43039817e+06 | 1.08157326e+07 -5.36705295e+06 1.43039817e+06 3 -1.09586600e+07 5.71726173e+06 1.46351012e+06 | -1.09586600e+07 5.71726173e+06 1.46351012e+06 4 -1.19556052e+07 -2.78976042e+07 -9.60802438e+05 | -1.19556052e+07 -2.78976042e+07 -9.60802438e+05 5 1.20985326e+07 2.75473955e+07 -1.93310585e+06 | 1.20985326e+07 2.75473955e+07 -1.93310585e+06 6 1.08157326e+07 -5.36705295e+06 1.43039817e+06 | 1.08157326e+07 -5.36705295e+06 1.43039817e+06 7 -1.09586600e+07 5.71726173e+06 1.46351012e+06 | -1.09586600e+07 5.71726173e+06 1.46351012e+06 8 -1.19556052e+07 -2.78976042e+07 -9.60802438e+05 | -1.19556052e+07 -2.78976042e+07 -9.60802438e+05 9 1.20985326e+07 2.75473955e+07 -1.93310585e+06 | 1.20985326e+07 2.75473955e+07 -1.93310585e+06 10 1.08157326e+07 -5.36705295e+06 1.43039817e+06 | 1.08157326e+07 -5.36705295e+06 1.43039817e+06 11 -1.09586600e+07 5.71726173e+06 1.46351012e+06 | -1.09586600e+07 5.71726173e+06 1.46351012e+06 12 -1.19556052e+07 -2.78976042e+07 -9.60802438e+05 | -1.19556052e+07 -2.78976042e+07 -9.60802438e+05 13 1.20985326e+07 2.75473955e+07 -1.93310585e+06 | 1.20985326e+07 2.75473955e+07 -1.93310585e+06 14 1.08157326e+07 -5.36705295e+06 1.43039817e+06 | 1.08157326e+07 -5.36705295e+06 1.43039817e+06 15 -1.09586600e+07 5.71726173e+06 1.46351012e+06 | -1.09586600e+07 5.71726173e+06 1.46351012e+06 16 -1.19556052e+07 -2.78976042e+07 -9.60802438e+05 | -1.19556052e+07 -2.78976042e+07 -9.60802438e+05 17 1.20985326e+07 2.75473955e+07 -1.93310585e+06 | 1.20985326e+07 2.75473955e+07 -1.93310585e+06 18 1.08157326e+07 -5.36705295e+06 1.43039817e+06 | 1.08157326e+07 -5.36705295e+06 1.43039817e+06 19 -1.09586600e+07 5.71726173e+06 1.46351012e+06 | -1.09586600e+07 5.71726173e+06 1.46351012e+06 20 -1.19556052e+07 -2.78976042e+07 -9.60802438e+05 | -1.19556052e+07 -2.78976042e+07 -9.60802438e+05 21 1.20985326e+07 2.75473955e+07 -1.93310585e+06 | 1.20985326e+07 2.75473955e+07 -1.93310585e+06 22 1.08157326e+07 -5.36705295e+06 1.43039817e+06 | 1.08157326e+07 -5.36705295e+06 1.43039817e+06 23 -1.09586600e+07 5.71726173e+06 1.46351012e+06 | -1.09586600e+07 5.71726173e+06 1.46351012e+06 24 -1.19556052e+07 -2.78976042e+07 -9.60802438e+05 | -1.19556052e+07 -2.78976042e+07 -9.60802438e+05 25 1.20985326e+07 2.75473955e+07 -1.93310585e+06 | 1.20985326e+07 2.75473955e+07 -1.93310585e+06 26 1.08157326e+07 -5.36705295e+06 1.43039817e+06 | 1.08157326e+07 -5.36705295e+06 1.43039817e+06 27 -1.09586600e+07 5.71726173e+06 1.46351012e+06 | -1.09586600e+07 5.71726173e+06 1.46351012e+06 28 -1.19556052e+07 -2.78976042e+07 -9.60802438e+05 | -1.19556052e+07 -2.78976042e+07 -9.60802438e+05 29 1.20985326e+07 2.75473955e+07 -1.93310585e+06 | 1.20985326e+07 2.75473955e+07 -1.93310585e+06 30 1.08157326e+07 -5.36705295e+06 1.43039817e+06 | 1.08157326e+07 -5.36705295e+06 1.43039817e+06 31 -1.09586600e+07 5.71726173e+06 1.46351012e+06 | -1.09586600e+07 5.71726173e+06 1.46351012e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am, PBC = TTF (Configuration in file "config-Am-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 36922.6776394 2^p V(r_1,...,r_N) = 36922.6776394 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.27443285e+04 5.15584230e+03 -1.02016759e+04 | -1.27443285e+04 5.15584230e+03 -1.02016759e+04 1 9.20175247e+03 3.16844539e+03 -1.29760985e+04 | 9.20175247e+03 3.16844539e+03 -1.29760985e+04 2 1.24186222e+04 -1.55028507e+04 1.70384198e+04 | 1.24186222e+04 -1.55028507e+04 1.70384198e+04 3 -8.87604621e+03 7.17856299e+03 6.13935462e+03 | -8.87604621e+03 7.17856299e+03 6.13935462e+03 4 -1.27443285e+04 5.15584230e+03 -1.02016759e+04 | -1.27443285e+04 5.15584230e+03 -1.02016759e+04 5 9.20175247e+03 3.16844539e+03 -1.29760985e+04 | 9.20175247e+03 3.16844539e+03 -1.29760985e+04 6 1.24186222e+04 -1.55028507e+04 1.70384198e+04 | 1.24186222e+04 -1.55028507e+04 1.70384198e+04 7 -8.87604621e+03 7.17856299e+03 6.13935462e+03 | -8.87604621e+03 7.17856299e+03 6.13935462e+03 8 -1.27443285e+04 5.15584230e+03 -1.02016759e+04 | -1.27443285e+04 5.15584230e+03 -1.02016759e+04 9 9.20175247e+03 3.16844539e+03 -1.29760985e+04 | 9.20175247e+03 3.16844539e+03 -1.29760985e+04 10 1.24186222e+04 -1.55028507e+04 1.70384198e+04 | 1.24186222e+04 -1.55028507e+04 1.70384198e+04 11 -8.87604621e+03 7.17856299e+03 6.13935462e+03 | -8.87604621e+03 7.17856299e+03 6.13935462e+03 12 -1.27443285e+04 5.15584230e+03 -1.02016759e+04 | -1.27443285e+04 5.15584230e+03 -1.02016759e+04 13 9.20175247e+03 3.16844539e+03 -1.29760985e+04 | 9.20175247e+03 3.16844539e+03 -1.29760985e+04 14 1.24186222e+04 -1.55028507e+04 1.70384198e+04 | 1.24186222e+04 -1.55028507e+04 1.70384198e+04 15 -8.87604621e+03 7.17856299e+03 6.13935462e+03 | -8.87604621e+03 7.17856299e+03 6.13935462e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am, PBC = TFT (Configuration in file "config-Am-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 22503.075426 2^p V(r_1,...,r_N) = 22503.075426 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.57586614e+03 -5.03179416e+03 1.25527934e+03 | -2.57586614e+03 -5.03179416e+03 1.25527934e+03 1 9.93253041e+03 6.69950994e+03 8.74071757e+03 | 9.93253041e+03 6.69950994e+03 8.74071757e+03 2 1.62170009e+03 -6.08567375e+03 -2.51924825e+03 | 1.62170009e+03 -6.08567375e+03 -2.51924825e+03 3 -8.97836436e+03 4.41795796e+03 -7.47674866e+03 | -8.97836436e+03 4.41795796e+03 -7.47674866e+03 4 -2.57586614e+03 -5.03179416e+03 1.25527934e+03 | -2.57586614e+03 -5.03179416e+03 1.25527934e+03 5 9.93253041e+03 6.69950994e+03 8.74071757e+03 | 9.93253041e+03 6.69950994e+03 8.74071757e+03 6 1.62170009e+03 -6.08567375e+03 -2.51924825e+03 | 1.62170009e+03 -6.08567375e+03 -2.51924825e+03 7 -8.97836436e+03 4.41795796e+03 -7.47674866e+03 | -8.97836436e+03 4.41795796e+03 -7.47674866e+03 8 -2.57586614e+03 -5.03179416e+03 1.25527934e+03 | -2.57586614e+03 -5.03179416e+03 1.25527934e+03 9 9.93253041e+03 6.69950994e+03 8.74071757e+03 | 9.93253041e+03 6.69950994e+03 8.74071757e+03 10 1.62170009e+03 -6.08567375e+03 -2.51924825e+03 | 1.62170009e+03 -6.08567375e+03 -2.51924825e+03 11 -8.97836436e+03 4.41795796e+03 -7.47674866e+03 | -8.97836436e+03 4.41795796e+03 -7.47674866e+03 12 -2.57586614e+03 -5.03179416e+03 1.25527934e+03 | -2.57586614e+03 -5.03179416e+03 1.25527934e+03 13 9.93253041e+03 6.69950994e+03 8.74071757e+03 | 9.93253041e+03 6.69950994e+03 8.74071757e+03 14 1.62170009e+03 -6.08567375e+03 -2.51924825e+03 | 1.62170009e+03 -6.08567375e+03 -2.51924825e+03 15 -8.97836436e+03 4.41795796e+03 -7.47674866e+03 | -8.97836436e+03 4.41795796e+03 -7.47674866e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am, PBC = TFF (Configuration in file "config-Am-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19624.2299564 2^p V(r_1,...,r_N) = 19624.2299564 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.99072116e+03 -7.61485331e+03 -1.27526341e+04 | 7.99072116e+03 -7.61485331e+03 -1.27526341e+04 1 3.93727373e+03 6.40752144e+03 -8.29872111e+03 | 3.93727373e+03 6.40752144e+03 -8.29872111e+03 2 -2.96871979e+04 -2.58200975e+04 1.28927259e+04 | -2.96871979e+04 -2.58200975e+04 1.28927259e+04 3 1.77592030e+04 2.70274294e+04 8.15862923e+03 | 1.77592030e+04 2.70274294e+04 8.15862923e+03 4 7.99072116e+03 -7.61485331e+03 -1.27526341e+04 | 7.99072116e+03 -7.61485331e+03 -1.27526341e+04 5 3.93727373e+03 6.40752144e+03 -8.29872111e+03 | 3.93727373e+03 6.40752144e+03 -8.29872111e+03 6 -2.96871979e+04 -2.58200975e+04 1.28927259e+04 | -2.96871979e+04 -2.58200975e+04 1.28927259e+04 7 1.77592030e+04 2.70274294e+04 8.15862923e+03 | 1.77592030e+04 2.70274294e+04 8.15862923e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am, PBC = FTT (Configuration in file "config-Am-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 29720.7663042 2^p V(r_1,...,r_N) = 29720.7663042 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.62887382e+03 1.81322558e+03 1.14328938e+04 | -7.62887382e+03 1.81322558e+03 1.14328938e+04 1 5.30378503e+03 -2.11169528e+03 -6.60966580e+03 | 5.30378503e+03 -2.11169528e+03 -6.60966580e+03 2 1.09715250e+04 6.36158538e+03 4.41448982e+02 | 1.09715250e+04 6.36158538e+03 4.41448982e+02 3 -8.64643616e+03 -6.06311568e+03 -5.26467698e+03 | -8.64643616e+03 -6.06311568e+03 -5.26467698e+03 4 -7.62887382e+03 1.81322558e+03 1.14328938e+04 | -7.62887382e+03 1.81322558e+03 1.14328938e+04 5 5.30378503e+03 -2.11169528e+03 -6.60966580e+03 | 5.30378503e+03 -2.11169528e+03 -6.60966580e+03 6 1.09715250e+04 6.36158538e+03 4.41448982e+02 | 1.09715250e+04 6.36158538e+03 4.41448982e+02 7 -8.64643616e+03 -6.06311568e+03 -5.26467698e+03 | -8.64643616e+03 -6.06311568e+03 -5.26467698e+03 8 -7.62887382e+03 1.81322558e+03 1.14328938e+04 | -7.62887382e+03 1.81322558e+03 1.14328938e+04 9 5.30378503e+03 -2.11169528e+03 -6.60966580e+03 | 5.30378503e+03 -2.11169528e+03 -6.60966580e+03 10 1.09715250e+04 6.36158538e+03 4.41448982e+02 | 1.09715250e+04 6.36158538e+03 4.41448982e+02 11 -8.64643616e+03 -6.06311568e+03 -5.26467698e+03 | -8.64643616e+03 -6.06311568e+03 -5.26467698e+03 12 -7.62887382e+03 1.81322558e+03 1.14328938e+04 | -7.62887382e+03 1.81322558e+03 1.14328938e+04 13 5.30378503e+03 -2.11169528e+03 -6.60966580e+03 | 5.30378503e+03 -2.11169528e+03 -6.60966580e+03 14 1.09715250e+04 6.36158538e+03 4.41448982e+02 | 1.09715250e+04 6.36158538e+03 4.41448982e+02 15 -8.64643616e+03 -6.06311568e+03 -5.26467698e+03 | -8.64643616e+03 -6.06311568e+03 -5.26467698e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am, PBC = FTF (Configuration in file "config-Am-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5425.07154382 2^p V(r_1,...,r_N) = 5425.07154382 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.48764038e+03 -8.15793548e+03 -9.11801869e+03 | -1.48764038e+03 -8.15793548e+03 -9.11801869e+03 1 1.52476278e+03 7.67621279e+02 -1.18636457e+03 | 1.52476278e+03 7.67621279e+02 -1.18636457e+03 2 1.46649019e+03 -7.42503334e+00 1.32268938e+03 | 1.46649019e+03 -7.42503334e+00 1.32268938e+03 3 -1.50361259e+03 7.39773923e+03 8.98169387e+03 | -1.50361259e+03 7.39773923e+03 8.98169387e+03 4 -1.48764038e+03 -8.15793548e+03 -9.11801869e+03 | -1.48764038e+03 -8.15793548e+03 -9.11801869e+03 5 1.52476278e+03 7.67621279e+02 -1.18636457e+03 | 1.52476278e+03 7.67621279e+02 -1.18636457e+03 6 1.46649019e+03 -7.42503334e+00 1.32268938e+03 | 1.46649019e+03 -7.42503334e+00 1.32268938e+03 7 -1.50361259e+03 7.39773923e+03 8.98169387e+03 | -1.50361259e+03 7.39773923e+03 8.98169387e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am, PBC = FFT (Configuration in file "config-Am-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3878.28197627 2^p V(r_1,...,r_N) = 3878.28197627 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.06767269e+03 -4.76819439e+03 2.29859570e+03 | -2.06767269e+03 -4.76819439e+03 2.29859570e+03 1 1.12008874e+03 9.42051661e+02 -7.63267964e+01 | 1.12008874e+03 9.42051661e+02 -7.63267964e+01 2 2.13634637e+03 -1.17378570e+03 1.33156914e+03 | 2.13634637e+03 -1.17378570e+03 1.33156914e+03 3 -1.18876242e+03 4.99992842e+03 -3.55383805e+03 | -1.18876242e+03 4.99992842e+03 -3.55383805e+03 4 -2.06767269e+03 -4.76819439e+03 2.29859570e+03 | -2.06767269e+03 -4.76819439e+03 2.29859570e+03 5 1.12008874e+03 9.42051661e+02 -7.63267964e+01 | 1.12008874e+03 9.42051661e+02 -7.63267964e+01 6 2.13634637e+03 -1.17378570e+03 1.33156914e+03 | 2.13634637e+03 -1.17378570e+03 1.33156914e+03 7 -1.18876242e+03 4.99992842e+03 -3.55383805e+03 | -1.18876242e+03 4.99992842e+03 -3.55383805e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = TTT (Configuration in file "config-Ar-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3385.93346479 2^p V(r_1,...,r_N) = 3385.93346479 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.31182829e+03 -4.91484259e+02 -6.93812615e+02 | -1.31182829e+03 -4.91484259e+02 -6.93812615e+02 1 1.68433845e+03 2.91235154e+02 -2.24602515e+02 | 1.68433845e+03 2.91235154e+02 -2.24602515e+02 2 8.57884024e+02 -2.54319381e+03 9.54984337e+02 | 8.57884024e+02 -2.54319381e+03 9.54984337e+02 3 -1.23039418e+03 2.74344291e+03 -3.65692075e+01 | -1.23039418e+03 2.74344291e+03 -3.65692075e+01 4 -1.31182829e+03 -4.91484259e+02 -6.93812615e+02 | -1.31182829e+03 -4.91484259e+02 -6.93812615e+02 5 1.68433845e+03 2.91235154e+02 -2.24602515e+02 | 1.68433845e+03 2.91235154e+02 -2.24602515e+02 6 8.57884024e+02 -2.54319381e+03 9.54984337e+02 | 8.57884024e+02 -2.54319381e+03 9.54984337e+02 7 -1.23039418e+03 2.74344291e+03 -3.65692075e+01 | -1.23039418e+03 2.74344291e+03 -3.65692075e+01 8 -1.31182829e+03 -4.91484259e+02 -6.93812615e+02 | -1.31182829e+03 -4.91484259e+02 -6.93812615e+02 9 1.68433845e+03 2.91235154e+02 -2.24602515e+02 | 1.68433845e+03 2.91235154e+02 -2.24602515e+02 10 8.57884024e+02 -2.54319381e+03 9.54984337e+02 | 8.57884024e+02 -2.54319381e+03 9.54984337e+02 11 -1.23039418e+03 2.74344291e+03 -3.65692075e+01 | -1.23039418e+03 2.74344291e+03 -3.65692075e+01 12 -1.31182829e+03 -4.91484259e+02 -6.93812615e+02 | -1.31182829e+03 -4.91484259e+02 -6.93812615e+02 13 1.68433845e+03 2.91235154e+02 -2.24602515e+02 | 1.68433845e+03 2.91235154e+02 -2.24602515e+02 14 8.57884024e+02 -2.54319381e+03 9.54984337e+02 | 8.57884024e+02 -2.54319381e+03 9.54984337e+02 15 -1.23039418e+03 2.74344291e+03 -3.65692075e+01 | -1.23039418e+03 2.74344291e+03 -3.65692075e+01 16 -1.31182829e+03 -4.91484259e+02 -6.93812615e+02 | -1.31182829e+03 -4.91484259e+02 -6.93812615e+02 17 1.68433845e+03 2.91235154e+02 -2.24602515e+02 | 1.68433845e+03 2.91235154e+02 -2.24602515e+02 18 8.57884024e+02 -2.54319381e+03 9.54984337e+02 | 8.57884024e+02 -2.54319381e+03 9.54984337e+02 19 -1.23039418e+03 2.74344291e+03 -3.65692075e+01 | -1.23039418e+03 2.74344291e+03 -3.65692075e+01 20 -1.31182829e+03 -4.91484259e+02 -6.93812615e+02 | -1.31182829e+03 -4.91484259e+02 -6.93812615e+02 21 1.68433845e+03 2.91235154e+02 -2.24602515e+02 | 1.68433845e+03 2.91235154e+02 -2.24602515e+02 22 8.57884024e+02 -2.54319381e+03 9.54984337e+02 | 8.57884024e+02 -2.54319381e+03 9.54984337e+02 23 -1.23039418e+03 2.74344291e+03 -3.65692075e+01 | -1.23039418e+03 2.74344291e+03 -3.65692075e+01 24 -1.31182829e+03 -4.91484259e+02 -6.93812615e+02 | -1.31182829e+03 -4.91484259e+02 -6.93812615e+02 25 1.68433845e+03 2.91235154e+02 -2.24602515e+02 | 1.68433845e+03 2.91235154e+02 -2.24602515e+02 26 8.57884024e+02 -2.54319381e+03 9.54984337e+02 | 8.57884024e+02 -2.54319381e+03 9.54984337e+02 27 -1.23039418e+03 2.74344291e+03 -3.65692075e+01 | -1.23039418e+03 2.74344291e+03 -3.65692075e+01 28 -1.31182829e+03 -4.91484259e+02 -6.93812615e+02 | -1.31182829e+03 -4.91484259e+02 -6.93812615e+02 29 1.68433845e+03 2.91235154e+02 -2.24602515e+02 | 1.68433845e+03 2.91235154e+02 -2.24602515e+02 30 8.57884024e+02 -2.54319381e+03 9.54984337e+02 | 8.57884024e+02 -2.54319381e+03 9.54984337e+02 31 -1.23039418e+03 2.74344291e+03 -3.65692075e+01 | -1.23039418e+03 2.74344291e+03 -3.65692075e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = TTF (Configuration in file "config-Ar-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 544410.100821 2^p V(r_1,...,r_N) = 544410.100821 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.20653947e+05 -2.41499321e+05 -2.87113570e+05 | -3.20653947e+05 -2.41499321e+05 -2.87113570e+05 1 8.31077635e+05 1.12269114e+06 -7.96588806e+05 | 8.31077635e+05 1.12269114e+06 -7.96588806e+05 2 -2.26177256e+05 -1.39641392e+06 8.32024853e+05 | -2.26177256e+05 -1.39641392e+06 8.32024853e+05 3 -2.84246431e+05 5.15222107e+05 2.51677523e+05 | -2.84246431e+05 5.15222107e+05 2.51677523e+05 4 -3.20653947e+05 -2.41499321e+05 -2.87113570e+05 | -3.20653947e+05 -2.41499321e+05 -2.87113570e+05 5 8.31077635e+05 1.12269114e+06 -7.96588806e+05 | 8.31077635e+05 1.12269114e+06 -7.96588806e+05 6 -2.26177256e+05 -1.39641392e+06 8.32024853e+05 | -2.26177256e+05 -1.39641392e+06 8.32024853e+05 7 -2.84246431e+05 5.15222107e+05 2.51677523e+05 | -2.84246431e+05 5.15222107e+05 2.51677523e+05 8 -3.20653947e+05 -2.41499321e+05 -2.87113570e+05 | -3.20653947e+05 -2.41499321e+05 -2.87113570e+05 9 8.31077635e+05 1.12269114e+06 -7.96588806e+05 | 8.31077635e+05 1.12269114e+06 -7.96588806e+05 10 -2.26177256e+05 -1.39641392e+06 8.32024853e+05 | -2.26177256e+05 -1.39641392e+06 8.32024853e+05 11 -2.84246431e+05 5.15222107e+05 2.51677523e+05 | -2.84246431e+05 5.15222107e+05 2.51677523e+05 12 -3.20653947e+05 -2.41499321e+05 -2.87113570e+05 | -3.20653947e+05 -2.41499321e+05 -2.87113570e+05 13 8.31077635e+05 1.12269114e+06 -7.96588806e+05 | 8.31077635e+05 1.12269114e+06 -7.96588806e+05 14 -2.26177256e+05 -1.39641392e+06 8.32024853e+05 | -2.26177256e+05 -1.39641392e+06 8.32024853e+05 15 -2.84246431e+05 5.15222107e+05 2.51677523e+05 | -2.84246431e+05 5.15222107e+05 2.51677523e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = TFT (Configuration in file "config-Ar-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 56596.1491408 2^p V(r_1,...,r_N) = 56596.1491408 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.11668539e+04 -1.73574154e+04 -1.01638938e+05 | 1.11668539e+04 -1.73574154e+04 -1.01638938e+05 1 2.40464315e+04 2.67081589e+04 -6.90594010e+04 | 2.40464315e+04 2.67081589e+04 -6.90594010e+04 2 -2.63999208e+03 -3.51030522e+04 9.96452813e+04 | -2.63999208e+03 -3.51030522e+04 9.96452813e+04 3 -3.25732933e+04 2.57523087e+04 7.10530574e+04 | -3.25732933e+04 2.57523087e+04 7.10530574e+04 4 1.11668539e+04 -1.73574154e+04 -1.01638938e+05 | 1.11668539e+04 -1.73574154e+04 -1.01638938e+05 5 2.40464315e+04 2.67081589e+04 -6.90594010e+04 | 2.40464315e+04 2.67081589e+04 -6.90594010e+04 6 -2.63999208e+03 -3.51030522e+04 9.96452813e+04 | -2.63999208e+03 -3.51030522e+04 9.96452813e+04 7 -3.25732933e+04 2.57523087e+04 7.10530574e+04 | -3.25732933e+04 2.57523087e+04 7.10530574e+04 8 1.11668539e+04 -1.73574154e+04 -1.01638938e+05 | 1.11668539e+04 -1.73574154e+04 -1.01638938e+05 9 2.40464315e+04 2.67081589e+04 -6.90594010e+04 | 2.40464315e+04 2.67081589e+04 -6.90594010e+04 10 -2.63999208e+03 -3.51030522e+04 9.96452813e+04 | -2.63999208e+03 -3.51030522e+04 9.96452813e+04 11 -3.25732933e+04 2.57523087e+04 7.10530574e+04 | -3.25732933e+04 2.57523087e+04 7.10530574e+04 12 1.11668539e+04 -1.73574154e+04 -1.01638938e+05 | 1.11668539e+04 -1.73574154e+04 -1.01638938e+05 13 2.40464315e+04 2.67081589e+04 -6.90594010e+04 | 2.40464315e+04 2.67081589e+04 -6.90594010e+04 14 -2.63999208e+03 -3.51030522e+04 9.96452813e+04 | -2.63999208e+03 -3.51030522e+04 9.96452813e+04 15 -3.25732933e+04 2.57523087e+04 7.10530574e+04 | -3.25732933e+04 2.57523087e+04 7.10530574e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = TFF (Configuration in file "config-Ar-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1449.92507701 2^p V(r_1,...,r_N) = 1449.92507701 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.42168159e+03 -9.43919821e+02 -9.70955602e+02 | -1.42168159e+03 -9.43919821e+02 -9.70955602e+02 1 1.90814363e+03 3.39617250e+03 -4.58880895e+03 | 1.90814363e+03 3.39617250e+03 -4.58880895e+03 2 9.60205765e+02 -3.45487045e+03 4.71298422e+03 | 9.60205765e+02 -3.45487045e+03 4.71298422e+03 3 -1.44666781e+03 1.00261778e+03 8.46780326e+02 | -1.44666781e+03 1.00261778e+03 8.46780326e+02 4 -1.42168159e+03 -9.43919821e+02 -9.70955602e+02 | -1.42168159e+03 -9.43919821e+02 -9.70955602e+02 5 1.90814363e+03 3.39617250e+03 -4.58880895e+03 | 1.90814363e+03 3.39617250e+03 -4.58880895e+03 6 9.60205765e+02 -3.45487045e+03 4.71298422e+03 | 9.60205765e+02 -3.45487045e+03 4.71298422e+03 7 -1.44666781e+03 1.00261778e+03 8.46780326e+02 | -1.44666781e+03 1.00261778e+03 8.46780326e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = FTT (Configuration in file "config-Ar-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6800.55782607 2^p V(r_1,...,r_N) = 6800.55782607 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.31552073e+03 -3.60178755e+03 -1.26818251e+04 | -6.31552073e+03 -3.60178755e+03 -1.26818251e+04 1 4.32151297e+03 2.65026824e+03 -1.30275946e+03 | 4.32151297e+03 2.65026824e+03 -1.30275946e+03 2 2.45361622e+03 -5.26634387e+03 7.13193526e+03 | 2.45361622e+03 -5.26634387e+03 7.13193526e+03 3 -4.59608462e+02 6.21786318e+03 6.85264935e+03 | -4.59608462e+02 6.21786318e+03 6.85264935e+03 4 -6.31552073e+03 -3.60178755e+03 -1.26818251e+04 | -6.31552073e+03 -3.60178755e+03 -1.26818251e+04 5 4.32151297e+03 2.65026824e+03 -1.30275946e+03 | 4.32151297e+03 2.65026824e+03 -1.30275946e+03 6 2.45361622e+03 -5.26634387e+03 7.13193526e+03 | 2.45361622e+03 -5.26634387e+03 7.13193526e+03 7 -4.59608462e+02 6.21786318e+03 6.85264935e+03 | -4.59608462e+02 6.21786318e+03 6.85264935e+03 8 -6.31552073e+03 -3.60178755e+03 -1.26818251e+04 | -6.31552073e+03 -3.60178755e+03 -1.26818251e+04 9 4.32151297e+03 2.65026824e+03 -1.30275946e+03 | 4.32151297e+03 2.65026824e+03 -1.30275946e+03 10 2.45361622e+03 -5.26634387e+03 7.13193526e+03 | 2.45361622e+03 -5.26634387e+03 7.13193526e+03 11 -4.59608462e+02 6.21786318e+03 6.85264935e+03 | -4.59608462e+02 6.21786318e+03 6.85264935e+03 12 -6.31552073e+03 -3.60178755e+03 -1.26818251e+04 | -6.31552073e+03 -3.60178755e+03 -1.26818251e+04 13 4.32151297e+03 2.65026824e+03 -1.30275946e+03 | 4.32151297e+03 2.65026824e+03 -1.30275946e+03 14 2.45361622e+03 -5.26634387e+03 7.13193526e+03 | 2.45361622e+03 -5.26634387e+03 7.13193526e+03 15 -4.59608462e+02 6.21786318e+03 6.85264935e+03 | -4.59608462e+02 6.21786318e+03 6.85264935e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = FTF (Configuration in file "config-Ar-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1141.25015303 2^p V(r_1,...,r_N) = 1141.25015303 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.56345547e+03 -1.52782724e+02 -1.93218174e+03 | -2.56345547e+03 -1.52782724e+02 -1.93218174e+03 1 1.30035554e+03 2.18936830e+03 -1.70020769e+03 | 1.30035554e+03 2.18936830e+03 -1.70020769e+03 2 1.74178533e+03 -2.84704201e+03 2.94971075e+03 | 1.74178533e+03 -2.84704201e+03 2.94971075e+03 3 -4.78685400e+02 8.10456434e+02 6.82678682e+02 | -4.78685400e+02 8.10456434e+02 6.82678682e+02 4 -2.56345547e+03 -1.52782724e+02 -1.93218174e+03 | -2.56345547e+03 -1.52782724e+02 -1.93218174e+03 5 1.30035554e+03 2.18936830e+03 -1.70020769e+03 | 1.30035554e+03 2.18936830e+03 -1.70020769e+03 6 1.74178533e+03 -2.84704201e+03 2.94971075e+03 | 1.74178533e+03 -2.84704201e+03 2.94971075e+03 7 -4.78685400e+02 8.10456434e+02 6.82678682e+02 | -4.78685400e+02 8.10456434e+02 6.82678682e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = FFT (Configuration in file "config-Ar-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3397.78530888 2^p V(r_1,...,r_N) = 3397.78530888 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.44262701e+03 -3.80937515e+03 -8.32830693e+03 | -7.44262701e+03 -3.80937515e+03 -8.32830693e+03 1 1.11661513e+03 4.74714713e+03 -2.60619696e+03 | 1.11661513e+03 4.74714713e+03 -2.60619696e+03 2 1.07311203e+04 -4.68717265e+03 7.41529498e+03 | 1.07311203e+04 -4.68717265e+03 7.41529498e+03 3 -4.40510839e+03 3.74940067e+03 3.51920891e+03 | -4.40510839e+03 3.74940067e+03 3.51920891e+03 4 -7.44262701e+03 -3.80937515e+03 -8.32830693e+03 | -7.44262701e+03 -3.80937515e+03 -8.32830693e+03 5 1.11661513e+03 4.74714713e+03 -2.60619696e+03 | 1.11661513e+03 4.74714713e+03 -2.60619696e+03 6 1.07311203e+04 -4.68717265e+03 7.41529498e+03 | 1.07311203e+04 -4.68717265e+03 7.41529498e+03 7 -4.40510839e+03 3.74940067e+03 3.51920891e+03 | -4.40510839e+03 3.74940067e+03 3.51920891e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = TTT (Configuration in file "config-As-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4721153.05528 2^p V(r_1,...,r_N) = 4721153.05528 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.88068571e+05 -2.09832385e+06 -3.07855555e+06 | -4.88068571e+05 -2.09832385e+06 -3.07855555e+06 1 1.87006369e+06 1.86712903e+06 -1.10821266e+06 | 1.87006369e+06 1.86712903e+06 -1.10821266e+06 2 5.71006391e+04 -1.54594498e+06 1.02585630e+06 | 5.71006391e+04 -1.54594498e+06 1.02585630e+06 3 -1.43909576e+06 1.77713979e+06 3.16091191e+06 | -1.43909576e+06 1.77713979e+06 3.16091191e+06 4 -4.88068571e+05 -2.09832385e+06 -3.07855555e+06 | -4.88068571e+05 -2.09832385e+06 -3.07855555e+06 5 1.87006369e+06 1.86712903e+06 -1.10821266e+06 | 1.87006369e+06 1.86712903e+06 -1.10821266e+06 6 5.71006391e+04 -1.54594498e+06 1.02585630e+06 | 5.71006391e+04 -1.54594498e+06 1.02585630e+06 7 -1.43909576e+06 1.77713979e+06 3.16091191e+06 | -1.43909576e+06 1.77713979e+06 3.16091191e+06 8 -4.88068571e+05 -2.09832385e+06 -3.07855555e+06 | -4.88068571e+05 -2.09832385e+06 -3.07855555e+06 9 1.87006369e+06 1.86712903e+06 -1.10821266e+06 | 1.87006369e+06 1.86712903e+06 -1.10821266e+06 10 5.71006391e+04 -1.54594498e+06 1.02585630e+06 | 5.71006391e+04 -1.54594498e+06 1.02585630e+06 11 -1.43909576e+06 1.77713979e+06 3.16091191e+06 | -1.43909576e+06 1.77713979e+06 3.16091191e+06 12 -4.88068571e+05 -2.09832385e+06 -3.07855555e+06 | -4.88068571e+05 -2.09832385e+06 -3.07855555e+06 13 1.87006369e+06 1.86712903e+06 -1.10821266e+06 | 1.87006369e+06 1.86712903e+06 -1.10821266e+06 14 5.71006391e+04 -1.54594498e+06 1.02585630e+06 | 5.71006391e+04 -1.54594498e+06 1.02585630e+06 15 -1.43909576e+06 1.77713979e+06 3.16091191e+06 | -1.43909576e+06 1.77713979e+06 3.16091191e+06 16 -4.88068571e+05 -2.09832385e+06 -3.07855555e+06 | -4.88068571e+05 -2.09832385e+06 -3.07855555e+06 17 1.87006369e+06 1.86712903e+06 -1.10821266e+06 | 1.87006369e+06 1.86712903e+06 -1.10821266e+06 18 5.71006391e+04 -1.54594498e+06 1.02585630e+06 | 5.71006391e+04 -1.54594498e+06 1.02585630e+06 19 -1.43909576e+06 1.77713979e+06 3.16091191e+06 | -1.43909576e+06 1.77713979e+06 3.16091191e+06 20 -4.88068571e+05 -2.09832385e+06 -3.07855555e+06 | -4.88068571e+05 -2.09832385e+06 -3.07855555e+06 21 1.87006369e+06 1.86712903e+06 -1.10821266e+06 | 1.87006369e+06 1.86712903e+06 -1.10821266e+06 22 5.71006391e+04 -1.54594498e+06 1.02585630e+06 | 5.71006391e+04 -1.54594498e+06 1.02585630e+06 23 -1.43909576e+06 1.77713979e+06 3.16091191e+06 | -1.43909576e+06 1.77713979e+06 3.16091191e+06 24 -4.88068571e+05 -2.09832385e+06 -3.07855555e+06 | -4.88068571e+05 -2.09832385e+06 -3.07855555e+06 25 1.87006369e+06 1.86712903e+06 -1.10821266e+06 | 1.87006369e+06 1.86712903e+06 -1.10821266e+06 26 5.71006391e+04 -1.54594498e+06 1.02585630e+06 | 5.71006391e+04 -1.54594498e+06 1.02585630e+06 27 -1.43909576e+06 1.77713979e+06 3.16091191e+06 | -1.43909576e+06 1.77713979e+06 3.16091191e+06 28 -4.88068571e+05 -2.09832385e+06 -3.07855555e+06 | -4.88068571e+05 -2.09832385e+06 -3.07855555e+06 29 1.87006369e+06 1.86712903e+06 -1.10821266e+06 | 1.87006369e+06 1.86712903e+06 -1.10821266e+06 30 5.71006391e+04 -1.54594498e+06 1.02585630e+06 | 5.71006391e+04 -1.54594498e+06 1.02585630e+06 31 -1.43909576e+06 1.77713979e+06 3.16091191e+06 | -1.43909576e+06 1.77713979e+06 3.16091191e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = TTF (Configuration in file "config-As-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 478.831876273 2^p V(r_1,...,r_N) = 478.831876273 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.43334586e+02 3.80692385e+02 -1.84591259e+02 | -4.43334586e+02 3.80692385e+02 -1.84591259e+02 1 7.01082068e+02 -3.31679719e+02 -2.48200252e+02 | 7.01082068e+02 -3.31679719e+02 -2.48200252e+02 2 2.88781061e+02 2.84479010e+02 1.37411465e+02 | 2.88781061e+02 2.84479010e+02 1.37411465e+02 3 -5.46528543e+02 -3.33491677e+02 2.95380045e+02 | -5.46528543e+02 -3.33491677e+02 2.95380045e+02 4 -4.43334586e+02 3.80692385e+02 -1.84591259e+02 | -4.43334586e+02 3.80692385e+02 -1.84591259e+02 5 7.01082068e+02 -3.31679719e+02 -2.48200252e+02 | 7.01082068e+02 -3.31679719e+02 -2.48200252e+02 6 2.88781061e+02 2.84479010e+02 1.37411465e+02 | 2.88781061e+02 2.84479010e+02 1.37411465e+02 7 -5.46528543e+02 -3.33491677e+02 2.95380045e+02 | -5.46528543e+02 -3.33491677e+02 2.95380045e+02 8 -4.43334586e+02 3.80692385e+02 -1.84591259e+02 | -4.43334586e+02 3.80692385e+02 -1.84591259e+02 9 7.01082068e+02 -3.31679719e+02 -2.48200252e+02 | 7.01082068e+02 -3.31679719e+02 -2.48200252e+02 10 2.88781061e+02 2.84479010e+02 1.37411465e+02 | 2.88781061e+02 2.84479010e+02 1.37411465e+02 11 -5.46528543e+02 -3.33491677e+02 2.95380045e+02 | -5.46528543e+02 -3.33491677e+02 2.95380045e+02 12 -4.43334586e+02 3.80692385e+02 -1.84591259e+02 | -4.43334586e+02 3.80692385e+02 -1.84591259e+02 13 7.01082068e+02 -3.31679719e+02 -2.48200252e+02 | 7.01082068e+02 -3.31679719e+02 -2.48200252e+02 14 2.88781061e+02 2.84479010e+02 1.37411465e+02 | 2.88781061e+02 2.84479010e+02 1.37411465e+02 15 -5.46528543e+02 -3.33491677e+02 2.95380045e+02 | -5.46528543e+02 -3.33491677e+02 2.95380045e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = TFT (Configuration in file "config-As-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1878.52216971 2^p V(r_1,...,r_N) = 1878.52216971 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.07252564e+03 -3.01434228e+02 1.00554792e+03 | -1.07252564e+03 -3.01434228e+02 1.00554792e+03 1 1.66875539e+03 4.98446256e+02 1.56466369e+03 | 1.66875539e+03 4.98446256e+02 1.56466369e+03 2 9.84884712e+02 -5.73032332e+02 -8.52459351e+02 | 9.84884712e+02 -5.73032332e+02 -8.52459351e+02 3 -1.58111446e+03 3.76020304e+02 -1.71775226e+03 | -1.58111446e+03 3.76020304e+02 -1.71775226e+03 4 -1.07252564e+03 -3.01434228e+02 1.00554792e+03 | -1.07252564e+03 -3.01434228e+02 1.00554792e+03 5 1.66875539e+03 4.98446256e+02 1.56466369e+03 | 1.66875539e+03 4.98446256e+02 1.56466369e+03 6 9.84884712e+02 -5.73032332e+02 -8.52459351e+02 | 9.84884712e+02 -5.73032332e+02 -8.52459351e+02 7 -1.58111446e+03 3.76020304e+02 -1.71775226e+03 | -1.58111446e+03 3.76020304e+02 -1.71775226e+03 8 -1.07252564e+03 -3.01434228e+02 1.00554792e+03 | -1.07252564e+03 -3.01434228e+02 1.00554792e+03 9 1.66875539e+03 4.98446256e+02 1.56466369e+03 | 1.66875539e+03 4.98446256e+02 1.56466369e+03 10 9.84884712e+02 -5.73032332e+02 -8.52459351e+02 | 9.84884712e+02 -5.73032332e+02 -8.52459351e+02 11 -1.58111446e+03 3.76020304e+02 -1.71775226e+03 | -1.58111446e+03 3.76020304e+02 -1.71775226e+03 12 -1.07252564e+03 -3.01434228e+02 1.00554792e+03 | -1.07252564e+03 -3.01434228e+02 1.00554792e+03 13 1.66875539e+03 4.98446256e+02 1.56466369e+03 | 1.66875539e+03 4.98446256e+02 1.56466369e+03 14 9.84884712e+02 -5.73032332e+02 -8.52459351e+02 | 9.84884712e+02 -5.73032332e+02 -8.52459351e+02 15 -1.58111446e+03 3.76020304e+02 -1.71775226e+03 | -1.58111446e+03 3.76020304e+02 -1.71775226e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = TFF (Configuration in file "config-As-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 891.454657212 2^p V(r_1,...,r_N) = 891.454657212 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.29686041e+02 -7.44061125e+02 -4.57590677e+02 | -1.29686041e+02 -7.44061125e+02 -4.57590677e+02 1 8.85413428e+02 3.93181639e+02 -1.02121306e+03 | 8.85413428e+02 3.93181639e+02 -1.02121306e+03 2 -1.22380061e+03 -9.07017795e+02 6.68354422e+02 | -1.22380061e+03 -9.07017795e+02 6.68354422e+02 3 4.68073223e+02 1.25789728e+03 8.10449314e+02 | 4.68073223e+02 1.25789728e+03 8.10449314e+02 4 -1.29686041e+02 -7.44061125e+02 -4.57590677e+02 | -1.29686041e+02 -7.44061125e+02 -4.57590677e+02 5 8.85413428e+02 3.93181639e+02 -1.02121306e+03 | 8.85413428e+02 3.93181639e+02 -1.02121306e+03 6 -1.22380061e+03 -9.07017795e+02 6.68354422e+02 | -1.22380061e+03 -9.07017795e+02 6.68354422e+02 7 4.68073223e+02 1.25789728e+03 8.10449314e+02 | 4.68073223e+02 1.25789728e+03 8.10449314e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = FTT (Configuration in file "config-As-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 438.396978477 2^p V(r_1,...,r_N) = 438.396978477 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.58161612e+02 1.68626609e+01 -1.25382683e+02 | -1.58161612e+02 1.68626609e+01 -1.25382683e+02 1 1.21120858e+02 2.93518404e+02 5.66152725e+02 | 1.21120858e+02 2.93518404e+02 5.66152725e+02 2 2.10348583e+02 -2.48830623e+02 -5.80685819e+02 | 2.10348583e+02 -2.48830623e+02 -5.80685819e+02 3 -1.73307829e+02 -6.15504419e+01 1.39915777e+02 | -1.73307829e+02 -6.15504419e+01 1.39915777e+02 4 -1.58161612e+02 1.68626609e+01 -1.25382683e+02 | -1.58161612e+02 1.68626609e+01 -1.25382683e+02 5 1.21120858e+02 2.93518404e+02 5.66152725e+02 | 1.21120858e+02 2.93518404e+02 5.66152725e+02 6 2.10348583e+02 -2.48830623e+02 -5.80685819e+02 | 2.10348583e+02 -2.48830623e+02 -5.80685819e+02 7 -1.73307829e+02 -6.15504419e+01 1.39915777e+02 | -1.73307829e+02 -6.15504419e+01 1.39915777e+02 8 -1.58161612e+02 1.68626609e+01 -1.25382683e+02 | -1.58161612e+02 1.68626609e+01 -1.25382683e+02 9 1.21120858e+02 2.93518404e+02 5.66152725e+02 | 1.21120858e+02 2.93518404e+02 5.66152725e+02 10 2.10348583e+02 -2.48830623e+02 -5.80685819e+02 | 2.10348583e+02 -2.48830623e+02 -5.80685819e+02 11 -1.73307829e+02 -6.15504419e+01 1.39915777e+02 | -1.73307829e+02 -6.15504419e+01 1.39915777e+02 12 -1.58161612e+02 1.68626609e+01 -1.25382683e+02 | -1.58161612e+02 1.68626609e+01 -1.25382683e+02 13 1.21120858e+02 2.93518404e+02 5.66152725e+02 | 1.21120858e+02 2.93518404e+02 5.66152725e+02 14 2.10348583e+02 -2.48830623e+02 -5.80685819e+02 | 2.10348583e+02 -2.48830623e+02 -5.80685819e+02 15 -1.73307829e+02 -6.15504419e+01 1.39915777e+02 | -1.73307829e+02 -6.15504419e+01 1.39915777e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = FTF (Configuration in file "config-As-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 44.8552158282 2^p V(r_1,...,r_N) = 44.8552158282 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.55746940e+01 -3.44991026e+00 -6.98737001e+01 | -5.55746940e+01 -3.44991026e+00 -6.98737001e+01 1 9.14419265e+01 -2.76643765e+02 -3.09962596e+02 | 9.14419265e+01 -2.76643765e+02 -3.09962596e+02 2 5.55839254e+01 1.92533218e+02 3.16978986e+02 | 5.55839254e+01 1.92533218e+02 3.16978986e+02 3 -9.14511578e+01 8.75604579e+01 6.28573095e+01 | -9.14511578e+01 8.75604579e+01 6.28573095e+01 4 -5.55746940e+01 -3.44991026e+00 -6.98737001e+01 | -5.55746940e+01 -3.44991026e+00 -6.98737001e+01 5 9.14419265e+01 -2.76643765e+02 -3.09962596e+02 | 9.14419265e+01 -2.76643765e+02 -3.09962596e+02 6 5.55839254e+01 1.92533218e+02 3.16978986e+02 | 5.55839254e+01 1.92533218e+02 3.16978986e+02 7 -9.14511578e+01 8.75604579e+01 6.28573095e+01 | -9.14511578e+01 8.75604579e+01 6.28573095e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = FFT (Configuration in file "config-As-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -57.5506617598 2^p V(r_1,...,r_N) = -57.5506617598 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.26375836e+00 -7.24264345e+00 -1.65817941e+00 | -2.26375836e+00 -7.24264345e+00 -1.65817941e+00 1 1.23377899e+02 1.66609906e+01 9.56852924e+01 | 1.23377899e+02 1.66609906e+01 9.56852924e+01 2 8.72176658e+00 -7.80835074e+00 7.25517597e+00 | 8.72176658e+00 -7.80835074e+00 7.25517597e+00 3 -1.29835907e+02 -1.60999641e+00 -1.01282289e+02 | -1.29835907e+02 -1.60999641e+00 -1.01282289e+02 4 -2.26375836e+00 -7.24264345e+00 -1.65817941e+00 | -2.26375836e+00 -7.24264345e+00 -1.65817941e+00 5 1.23377899e+02 1.66609906e+01 9.56852924e+01 | 1.23377899e+02 1.66609906e+01 9.56852924e+01 6 8.72176658e+00 -7.80835074e+00 7.25517597e+00 | 8.72176658e+00 -7.80835074e+00 7.25517597e+00 7 -1.29835907e+02 -1.60999641e+00 -1.01282289e+02 | -1.29835907e+02 -1.60999641e+00 -1.01282289e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At, PBC = TTT (Configuration in file "config-At-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7770471.04654 2^p V(r_1,...,r_N) = 7770471.04654 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.36401225e+06 -5.32079999e+05 -4.30911520e+06 | -4.36401225e+06 -5.32079999e+05 -4.30911520e+06 1 1.16580420e+06 1.11201385e+06 -1.67121026e+06 | 1.16580420e+06 1.11201385e+06 -1.67121026e+06 2 5.14949491e+06 -2.04678555e+06 3.90397367e+06 | 5.14949491e+06 -2.04678555e+06 3.90397367e+06 3 -1.95128685e+06 1.46685170e+06 2.07635179e+06 | -1.95128685e+06 1.46685170e+06 2.07635179e+06 4 -4.36401225e+06 -5.32079999e+05 -4.30911520e+06 | -4.36401225e+06 -5.32079999e+05 -4.30911520e+06 5 1.16580420e+06 1.11201385e+06 -1.67121026e+06 | 1.16580420e+06 1.11201385e+06 -1.67121026e+06 6 5.14949491e+06 -2.04678555e+06 3.90397367e+06 | 5.14949491e+06 -2.04678555e+06 3.90397367e+06 7 -1.95128685e+06 1.46685170e+06 2.07635179e+06 | -1.95128685e+06 1.46685170e+06 2.07635179e+06 8 -4.36401225e+06 -5.32079999e+05 -4.30911520e+06 | -4.36401225e+06 -5.32079999e+05 -4.30911520e+06 9 1.16580420e+06 1.11201385e+06 -1.67121026e+06 | 1.16580420e+06 1.11201385e+06 -1.67121026e+06 10 5.14949491e+06 -2.04678555e+06 3.90397367e+06 | 5.14949491e+06 -2.04678555e+06 3.90397367e+06 11 -1.95128685e+06 1.46685170e+06 2.07635179e+06 | -1.95128685e+06 1.46685170e+06 2.07635179e+06 12 -4.36401225e+06 -5.32079999e+05 -4.30911520e+06 | -4.36401225e+06 -5.32079999e+05 -4.30911520e+06 13 1.16580420e+06 1.11201385e+06 -1.67121026e+06 | 1.16580420e+06 1.11201385e+06 -1.67121026e+06 14 5.14949491e+06 -2.04678555e+06 3.90397367e+06 | 5.14949491e+06 -2.04678555e+06 3.90397367e+06 15 -1.95128685e+06 1.46685170e+06 2.07635179e+06 | -1.95128685e+06 1.46685170e+06 2.07635179e+06 16 -4.36401225e+06 -5.32079999e+05 -4.30911520e+06 | -4.36401225e+06 -5.32079999e+05 -4.30911520e+06 17 1.16580420e+06 1.11201385e+06 -1.67121026e+06 | 1.16580420e+06 1.11201385e+06 -1.67121026e+06 18 5.14949491e+06 -2.04678555e+06 3.90397367e+06 | 5.14949491e+06 -2.04678555e+06 3.90397367e+06 19 -1.95128685e+06 1.46685170e+06 2.07635179e+06 | -1.95128685e+06 1.46685170e+06 2.07635179e+06 20 -4.36401225e+06 -5.32079999e+05 -4.30911520e+06 | -4.36401225e+06 -5.32079999e+05 -4.30911520e+06 21 1.16580420e+06 1.11201385e+06 -1.67121026e+06 | 1.16580420e+06 1.11201385e+06 -1.67121026e+06 22 5.14949491e+06 -2.04678555e+06 3.90397367e+06 | 5.14949491e+06 -2.04678555e+06 3.90397367e+06 23 -1.95128685e+06 1.46685170e+06 2.07635179e+06 | -1.95128685e+06 1.46685170e+06 2.07635179e+06 24 -4.36401225e+06 -5.32079999e+05 -4.30911520e+06 | -4.36401225e+06 -5.32079999e+05 -4.30911520e+06 25 1.16580420e+06 1.11201385e+06 -1.67121026e+06 | 1.16580420e+06 1.11201385e+06 -1.67121026e+06 26 5.14949491e+06 -2.04678555e+06 3.90397367e+06 | 5.14949491e+06 -2.04678555e+06 3.90397367e+06 27 -1.95128685e+06 1.46685170e+06 2.07635179e+06 | -1.95128685e+06 1.46685170e+06 2.07635179e+06 28 -4.36401225e+06 -5.32079999e+05 -4.30911520e+06 | -4.36401225e+06 -5.32079999e+05 -4.30911520e+06 29 1.16580420e+06 1.11201385e+06 -1.67121026e+06 | 1.16580420e+06 1.11201385e+06 -1.67121026e+06 30 5.14949491e+06 -2.04678555e+06 3.90397367e+06 | 5.14949491e+06 -2.04678555e+06 3.90397367e+06 31 -1.95128685e+06 1.46685170e+06 2.07635179e+06 | -1.95128685e+06 1.46685170e+06 2.07635179e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At, PBC = TTF (Configuration in file "config-At-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6891.99489001 2^p V(r_1,...,r_N) = 6891.99489001 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.40237467e+02 1.55160207e+03 -1.07841373e+03 | -5.40237467e+02 1.55160207e+03 -1.07841373e+03 1 -3.61866823e+02 -3.26232415e+03 -3.41707544e+03 | -3.61866823e+02 -3.26232415e+03 -3.41707544e+03 2 -9.02492424e+02 1.21800124e+03 2.82007388e+03 | -9.02492424e+02 1.21800124e+03 2.82007388e+03 3 1.80459671e+03 4.92720843e+02 1.67541529e+03 | 1.80459671e+03 4.92720843e+02 1.67541529e+03 4 -5.40237467e+02 1.55160207e+03 -1.07841373e+03 | -5.40237467e+02 1.55160207e+03 -1.07841373e+03 5 -3.61866823e+02 -3.26232415e+03 -3.41707544e+03 | -3.61866823e+02 -3.26232415e+03 -3.41707544e+03 6 -9.02492424e+02 1.21800124e+03 2.82007388e+03 | -9.02492424e+02 1.21800124e+03 2.82007388e+03 7 1.80459671e+03 4.92720843e+02 1.67541529e+03 | 1.80459671e+03 4.92720843e+02 1.67541529e+03 8 -5.40237467e+02 1.55160207e+03 -1.07841373e+03 | -5.40237467e+02 1.55160207e+03 -1.07841373e+03 9 -3.61866823e+02 -3.26232415e+03 -3.41707544e+03 | -3.61866823e+02 -3.26232415e+03 -3.41707544e+03 10 -9.02492424e+02 1.21800124e+03 2.82007388e+03 | -9.02492424e+02 1.21800124e+03 2.82007388e+03 11 1.80459671e+03 4.92720843e+02 1.67541529e+03 | 1.80459671e+03 4.92720843e+02 1.67541529e+03 12 -5.40237467e+02 1.55160207e+03 -1.07841373e+03 | -5.40237467e+02 1.55160207e+03 -1.07841373e+03 13 -3.61866823e+02 -3.26232415e+03 -3.41707544e+03 | -3.61866823e+02 -3.26232415e+03 -3.41707544e+03 14 -9.02492424e+02 1.21800124e+03 2.82007388e+03 | -9.02492424e+02 1.21800124e+03 2.82007388e+03 15 1.80459671e+03 4.92720843e+02 1.67541529e+03 | 1.80459671e+03 4.92720843e+02 1.67541529e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At, PBC = TFT (Configuration in file "config-At-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5850.66758862 2^p V(r_1,...,r_N) = 5850.66758862 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.52296532e+03 -1.87579780e+03 1.66697498e+03 | -2.52296532e+03 -1.87579780e+03 1.66697498e+03 1 1.87790509e+03 2.47323252e+03 4.90632178e+02 | 1.87790509e+03 2.47323252e+03 4.90632178e+02 2 1.55906519e+03 -1.53875761e+03 -2.45614412e+03 | 1.55906519e+03 -1.53875761e+03 -2.45614412e+03 3 -9.14004960e+02 9.41322896e+02 2.98536966e+02 | -9.14004960e+02 9.41322896e+02 2.98536966e+02 4 -2.52296532e+03 -1.87579780e+03 1.66697498e+03 | -2.52296532e+03 -1.87579780e+03 1.66697498e+03 5 1.87790509e+03 2.47323252e+03 4.90632178e+02 | 1.87790509e+03 2.47323252e+03 4.90632178e+02 6 1.55906519e+03 -1.53875761e+03 -2.45614412e+03 | 1.55906519e+03 -1.53875761e+03 -2.45614412e+03 7 -9.14004960e+02 9.41322896e+02 2.98536966e+02 | -9.14004960e+02 9.41322896e+02 2.98536966e+02 8 -2.52296532e+03 -1.87579780e+03 1.66697498e+03 | -2.52296532e+03 -1.87579780e+03 1.66697498e+03 9 1.87790509e+03 2.47323252e+03 4.90632178e+02 | 1.87790509e+03 2.47323252e+03 4.90632178e+02 10 1.55906519e+03 -1.53875761e+03 -2.45614412e+03 | 1.55906519e+03 -1.53875761e+03 -2.45614412e+03 11 -9.14004960e+02 9.41322896e+02 2.98536966e+02 | -9.14004960e+02 9.41322896e+02 2.98536966e+02 12 -2.52296532e+03 -1.87579780e+03 1.66697498e+03 | -2.52296532e+03 -1.87579780e+03 1.66697498e+03 13 1.87790509e+03 2.47323252e+03 4.90632178e+02 | 1.87790509e+03 2.47323252e+03 4.90632178e+02 14 1.55906519e+03 -1.53875761e+03 -2.45614412e+03 | 1.55906519e+03 -1.53875761e+03 -2.45614412e+03 15 -9.14004960e+02 9.41322896e+02 2.98536966e+02 | -9.14004960e+02 9.41322896e+02 2.98536966e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At, PBC = TFF (Configuration in file "config-At-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4013.07110654 2^p V(r_1,...,r_N) = 4013.07110654 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.47383189e+03 -6.22575443e+03 -2.01934136e+03 | -5.47383189e+03 -6.22575443e+03 -2.01934136e+03 1 5.01417814e+03 5.32115885e+03 -1.30564111e+03 | 5.01417814e+03 5.32115885e+03 -1.30564111e+03 2 1.90458892e+03 -1.92545311e+03 1.42588134e+03 | 1.90458892e+03 -1.92545311e+03 1.42588134e+03 3 -1.44493517e+03 2.83004869e+03 1.89910114e+03 | -1.44493517e+03 2.83004869e+03 1.89910114e+03 4 -5.47383189e+03 -6.22575443e+03 -2.01934136e+03 | -5.47383189e+03 -6.22575443e+03 -2.01934136e+03 5 5.01417814e+03 5.32115885e+03 -1.30564111e+03 | 5.01417814e+03 5.32115885e+03 -1.30564111e+03 6 1.90458892e+03 -1.92545311e+03 1.42588134e+03 | 1.90458892e+03 -1.92545311e+03 1.42588134e+03 7 -1.44493517e+03 2.83004869e+03 1.89910114e+03 | -1.44493517e+03 2.83004869e+03 1.89910114e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At, PBC = FTT (Configuration in file "config-At-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8943.10802004 2^p V(r_1,...,r_N) = 8943.10802004 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.46163417e+03 -2.42252636e+03 6.12710477e+03 | -4.46163417e+03 -2.42252636e+03 6.12710477e+03 1 1.12548637e+03 1.45448990e+03 8.27392354e+02 | 1.12548637e+03 1.45448990e+03 8.27392354e+02 2 5.36975977e+03 -1.56936171e+03 -4.65566988e+03 | 5.36975977e+03 -1.56936171e+03 -4.65566988e+03 3 -2.03361197e+03 2.53739816e+03 -2.29882724e+03 | -2.03361197e+03 2.53739816e+03 -2.29882724e+03 4 -4.46163417e+03 -2.42252636e+03 6.12710477e+03 | -4.46163417e+03 -2.42252636e+03 6.12710477e+03 5 1.12548637e+03 1.45448990e+03 8.27392354e+02 | 1.12548637e+03 1.45448990e+03 8.27392354e+02 6 5.36975977e+03 -1.56936171e+03 -4.65566988e+03 | 5.36975977e+03 -1.56936171e+03 -4.65566988e+03 7 -2.03361197e+03 2.53739816e+03 -2.29882724e+03 | -2.03361197e+03 2.53739816e+03 -2.29882724e+03 8 -4.46163417e+03 -2.42252636e+03 6.12710477e+03 | -4.46163417e+03 -2.42252636e+03 6.12710477e+03 9 1.12548637e+03 1.45448990e+03 8.27392354e+02 | 1.12548637e+03 1.45448990e+03 8.27392354e+02 10 5.36975977e+03 -1.56936171e+03 -4.65566988e+03 | 5.36975977e+03 -1.56936171e+03 -4.65566988e+03 11 -2.03361197e+03 2.53739816e+03 -2.29882724e+03 | -2.03361197e+03 2.53739816e+03 -2.29882724e+03 12 -4.46163417e+03 -2.42252636e+03 6.12710477e+03 | -4.46163417e+03 -2.42252636e+03 6.12710477e+03 13 1.12548637e+03 1.45448990e+03 8.27392354e+02 | 1.12548637e+03 1.45448990e+03 8.27392354e+02 14 5.36975977e+03 -1.56936171e+03 -4.65566988e+03 | 5.36975977e+03 -1.56936171e+03 -4.65566988e+03 15 -2.03361197e+03 2.53739816e+03 -2.29882724e+03 | -2.03361197e+03 2.53739816e+03 -2.29882724e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At, PBC = FTF (Configuration in file "config-At-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6766.37157253 2^p V(r_1,...,r_N) = 6766.37157253 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.70134875e+03 -1.25139686e+04 -1.17197192e+04 | -1.70134875e+03 -1.25139686e+04 -1.17197192e+04 1 3.80373445e+03 1.78411764e+03 -1.81045455e+03 | 3.80373445e+03 1.78411764e+03 -1.81045455e+03 2 1.91322546e+03 -8.59673781e+02 1.81528630e+03 | 1.91322546e+03 -8.59673781e+02 1.81528630e+03 3 -4.01561116e+03 1.15895248e+04 1.17148875e+04 | -4.01561116e+03 1.15895248e+04 1.17148875e+04 4 -1.70134875e+03 -1.25139686e+04 -1.17197192e+04 | -1.70134875e+03 -1.25139686e+04 -1.17197192e+04 5 3.80373445e+03 1.78411764e+03 -1.81045455e+03 | 3.80373445e+03 1.78411764e+03 -1.81045455e+03 6 1.91322546e+03 -8.59673781e+02 1.81528630e+03 | 1.91322546e+03 -8.59673781e+02 1.81528630e+03 7 -4.01561116e+03 1.15895248e+04 1.17148875e+04 | -4.01561116e+03 1.15895248e+04 1.17148875e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At, PBC = FFT (Configuration in file "config-At-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 846.099606268 2^p V(r_1,...,r_N) = 846.099606268 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.55818012e+02 -7.89326927e+02 3.38949800e+02 | -4.55818012e+02 -7.89326927e+02 3.38949800e+02 1 1.67939545e+02 4.66206655e+02 1.43144775e+02 | 1.67939545e+02 4.66206655e+02 1.43144775e+02 2 8.20113293e+02 -7.45086339e+02 -3.49368493e+02 | 8.20113293e+02 -7.45086339e+02 -3.49368493e+02 3 -5.32234826e+02 1.06820661e+03 -1.32726082e+02 | -5.32234826e+02 1.06820661e+03 -1.32726082e+02 4 -4.55818012e+02 -7.89326927e+02 3.38949800e+02 | -4.55818012e+02 -7.89326927e+02 3.38949800e+02 5 1.67939545e+02 4.66206655e+02 1.43144775e+02 | 1.67939545e+02 4.66206655e+02 1.43144775e+02 6 8.20113293e+02 -7.45086339e+02 -3.49368493e+02 | 8.20113293e+02 -7.45086339e+02 -3.49368493e+02 7 -5.32234826e+02 1.06820661e+03 -1.32726082e+02 | -5.32234826e+02 1.06820661e+03 -1.32726082e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTT (Configuration in file "config-Au-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14483057.6062 2^p V(r_1,...,r_N) = 14483057.6062 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.59650340e+06 -2.67350469e+06 -1.48713597e+06 | -4.59650340e+06 -2.67350469e+06 -1.48713597e+06 1 -2.39417788e+06 8.95666287e+06 -1.32392319e+07 | -2.39417788e+06 8.95666287e+06 -1.32392319e+07 2 7.97480807e+06 -7.23070621e+06 1.41046980e+07 | 7.97480807e+06 -7.23070621e+06 1.41046980e+07 3 -9.84126788e+05 9.47548035e+05 6.21669883e+05 | -9.84126788e+05 9.47548035e+05 6.21669883e+05 4 -4.59650340e+06 -2.67350469e+06 -1.48713597e+06 | -4.59650340e+06 -2.67350469e+06 -1.48713597e+06 5 -2.39417788e+06 8.95666287e+06 -1.32392319e+07 | -2.39417788e+06 8.95666287e+06 -1.32392319e+07 6 7.97480807e+06 -7.23070621e+06 1.41046980e+07 | 7.97480807e+06 -7.23070621e+06 1.41046980e+07 7 -9.84126788e+05 9.47548035e+05 6.21669883e+05 | -9.84126788e+05 9.47548035e+05 6.21669883e+05 8 -4.59650340e+06 -2.67350469e+06 -1.48713597e+06 | -4.59650340e+06 -2.67350469e+06 -1.48713597e+06 9 -2.39417788e+06 8.95666287e+06 -1.32392319e+07 | -2.39417788e+06 8.95666287e+06 -1.32392319e+07 10 7.97480807e+06 -7.23070621e+06 1.41046980e+07 | 7.97480807e+06 -7.23070621e+06 1.41046980e+07 11 -9.84126788e+05 9.47548035e+05 6.21669883e+05 | -9.84126788e+05 9.47548035e+05 6.21669883e+05 12 -4.59650340e+06 -2.67350469e+06 -1.48713597e+06 | -4.59650340e+06 -2.67350469e+06 -1.48713597e+06 13 -2.39417788e+06 8.95666287e+06 -1.32392319e+07 | -2.39417788e+06 8.95666287e+06 -1.32392319e+07 14 7.97480807e+06 -7.23070621e+06 1.41046980e+07 | 7.97480807e+06 -7.23070621e+06 1.41046980e+07 15 -9.84126788e+05 9.47548035e+05 6.21669883e+05 | -9.84126788e+05 9.47548035e+05 6.21669883e+05 16 -4.59650340e+06 -2.67350469e+06 -1.48713597e+06 | -4.59650340e+06 -2.67350469e+06 -1.48713597e+06 17 -2.39417788e+06 8.95666287e+06 -1.32392319e+07 | -2.39417788e+06 8.95666287e+06 -1.32392319e+07 18 7.97480807e+06 -7.23070621e+06 1.41046980e+07 | 7.97480807e+06 -7.23070621e+06 1.41046980e+07 19 -9.84126788e+05 9.47548035e+05 6.21669883e+05 | -9.84126788e+05 9.47548035e+05 6.21669883e+05 20 -4.59650340e+06 -2.67350469e+06 -1.48713597e+06 | -4.59650340e+06 -2.67350469e+06 -1.48713597e+06 21 -2.39417788e+06 8.95666287e+06 -1.32392319e+07 | -2.39417788e+06 8.95666287e+06 -1.32392319e+07 22 7.97480807e+06 -7.23070621e+06 1.41046980e+07 | 7.97480807e+06 -7.23070621e+06 1.41046980e+07 23 -9.84126788e+05 9.47548035e+05 6.21669883e+05 | -9.84126788e+05 9.47548035e+05 6.21669883e+05 24 -4.59650340e+06 -2.67350469e+06 -1.48713597e+06 | -4.59650340e+06 -2.67350469e+06 -1.48713597e+06 25 -2.39417788e+06 8.95666287e+06 -1.32392319e+07 | -2.39417788e+06 8.95666287e+06 -1.32392319e+07 26 7.97480807e+06 -7.23070621e+06 1.41046980e+07 | 7.97480807e+06 -7.23070621e+06 1.41046980e+07 27 -9.84126788e+05 9.47548035e+05 6.21669883e+05 | -9.84126788e+05 9.47548035e+05 6.21669883e+05 28 -4.59650340e+06 -2.67350469e+06 -1.48713597e+06 | -4.59650340e+06 -2.67350469e+06 -1.48713597e+06 29 -2.39417788e+06 8.95666287e+06 -1.32392319e+07 | -2.39417788e+06 8.95666287e+06 -1.32392319e+07 30 7.97480807e+06 -7.23070621e+06 1.41046980e+07 | 7.97480807e+06 -7.23070621e+06 1.41046980e+07 31 -9.84126788e+05 9.47548035e+05 6.21669883e+05 | -9.84126788e+05 9.47548035e+05 6.21669883e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTF (Configuration in file "config-Au-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17502.503947 2^p V(r_1,...,r_N) = 17502.503947 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.64452759e+03 -9.57109849e+02 -6.53086396e+03 | -5.64452759e+03 -9.57109849e+02 -6.53086396e+03 1 1.76817736e+03 -1.27630049e+04 -1.44113043e+04 | 1.76817736e+03 -1.27630049e+04 -1.44113043e+04 2 6.05287066e+03 1.23639053e+04 1.66641971e+04 | 6.05287066e+03 1.23639053e+04 1.66641971e+04 3 -2.17652044e+03 1.35620936e+03 4.27797118e+03 | -2.17652044e+03 1.35620936e+03 4.27797118e+03 4 -5.64452759e+03 -9.57109849e+02 -6.53086396e+03 | -5.64452759e+03 -9.57109849e+02 -6.53086396e+03 5 1.76817736e+03 -1.27630049e+04 -1.44113043e+04 | 1.76817736e+03 -1.27630049e+04 -1.44113043e+04 6 6.05287066e+03 1.23639053e+04 1.66641971e+04 | 6.05287066e+03 1.23639053e+04 1.66641971e+04 7 -2.17652044e+03 1.35620936e+03 4.27797118e+03 | -2.17652044e+03 1.35620936e+03 4.27797118e+03 8 -5.64452759e+03 -9.57109849e+02 -6.53086396e+03 | -5.64452759e+03 -9.57109849e+02 -6.53086396e+03 9 1.76817736e+03 -1.27630049e+04 -1.44113043e+04 | 1.76817736e+03 -1.27630049e+04 -1.44113043e+04 10 6.05287066e+03 1.23639053e+04 1.66641971e+04 | 6.05287066e+03 1.23639053e+04 1.66641971e+04 11 -2.17652044e+03 1.35620936e+03 4.27797118e+03 | -2.17652044e+03 1.35620936e+03 4.27797118e+03 12 -5.64452759e+03 -9.57109849e+02 -6.53086396e+03 | -5.64452759e+03 -9.57109849e+02 -6.53086396e+03 13 1.76817736e+03 -1.27630049e+04 -1.44113043e+04 | 1.76817736e+03 -1.27630049e+04 -1.44113043e+04 14 6.05287066e+03 1.23639053e+04 1.66641971e+04 | 6.05287066e+03 1.23639053e+04 1.66641971e+04 15 -2.17652044e+03 1.35620936e+03 4.27797118e+03 | -2.17652044e+03 1.35620936e+03 4.27797118e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFT (Configuration in file "config-Au-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9302.42501071 2^p V(r_1,...,r_N) = 9302.42501071 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.51851518e+03 -2.64122752e+03 7.81176231e+03 | 8.51851518e+03 -2.64122752e+03 7.81176231e+03 1 2.98579337e+03 6.01150770e+02 -2.57818495e+03 | 2.98579337e+03 6.01150770e+02 -2.57818495e+03 2 -8.34696487e+03 1.50815212e+03 -8.43578461e+03 | -8.34696487e+03 1.50815212e+03 -8.43578461e+03 3 -3.15734368e+03 5.31924632e+02 3.20220725e+03 | -3.15734368e+03 5.31924632e+02 3.20220725e+03 4 8.51851518e+03 -2.64122752e+03 7.81176231e+03 | 8.51851518e+03 -2.64122752e+03 7.81176231e+03 5 2.98579337e+03 6.01150770e+02 -2.57818495e+03 | 2.98579337e+03 6.01150770e+02 -2.57818495e+03 6 -8.34696487e+03 1.50815212e+03 -8.43578461e+03 | -8.34696487e+03 1.50815212e+03 -8.43578461e+03 7 -3.15734368e+03 5.31924632e+02 3.20220725e+03 | -3.15734368e+03 5.31924632e+02 3.20220725e+03 8 8.51851518e+03 -2.64122752e+03 7.81176231e+03 | 8.51851518e+03 -2.64122752e+03 7.81176231e+03 9 2.98579337e+03 6.01150770e+02 -2.57818495e+03 | 2.98579337e+03 6.01150770e+02 -2.57818495e+03 10 -8.34696487e+03 1.50815212e+03 -8.43578461e+03 | -8.34696487e+03 1.50815212e+03 -8.43578461e+03 11 -3.15734368e+03 5.31924632e+02 3.20220725e+03 | -3.15734368e+03 5.31924632e+02 3.20220725e+03 12 8.51851518e+03 -2.64122752e+03 7.81176231e+03 | 8.51851518e+03 -2.64122752e+03 7.81176231e+03 13 2.98579337e+03 6.01150770e+02 -2.57818495e+03 | 2.98579337e+03 6.01150770e+02 -2.57818495e+03 14 -8.34696487e+03 1.50815212e+03 -8.43578461e+03 | -8.34696487e+03 1.50815212e+03 -8.43578461e+03 15 -3.15734368e+03 5.31924632e+02 3.20220725e+03 | -3.15734368e+03 5.31924632e+02 3.20220725e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFF (Configuration in file "config-Au-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 713.929774363 2^p V(r_1,...,r_N) = 713.929774363 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.43368219e+02 -5.20800041e+02 -1.20264127e+03 | -8.43368219e+02 -5.20800041e+02 -1.20264127e+03 1 1.46532093e+02 2.17014419e+02 -3.34697896e+02 | 1.46532093e+02 2.17014419e+02 -3.34697896e+02 2 8.24049210e+02 -2.72286489e+02 1.12948153e+03 | 8.24049210e+02 -2.72286489e+02 1.12948153e+03 3 -1.27213084e+02 5.76072111e+02 4.07857636e+02 | -1.27213084e+02 5.76072111e+02 4.07857636e+02 4 -8.43368219e+02 -5.20800041e+02 -1.20264127e+03 | -8.43368219e+02 -5.20800041e+02 -1.20264127e+03 5 1.46532093e+02 2.17014419e+02 -3.34697896e+02 | 1.46532093e+02 2.17014419e+02 -3.34697896e+02 6 8.24049210e+02 -2.72286489e+02 1.12948153e+03 | 8.24049210e+02 -2.72286489e+02 1.12948153e+03 7 -1.27213084e+02 5.76072111e+02 4.07857636e+02 | -1.27213084e+02 5.76072111e+02 4.07857636e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTT (Configuration in file "config-Au-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3522.57293096 2^p V(r_1,...,r_N) = 3522.57293096 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.68198994e+03 -1.69021275e+03 -1.45858583e+03 | -1.68198994e+03 -1.69021275e+03 -1.45858583e+03 1 1.22989081e+03 1.42488535e+03 6.34759191e+02 | 1.22989081e+03 1.42488535e+03 6.34759191e+02 2 1.41861543e+03 -9.32260151e+02 2.43994126e+02 | 1.41861543e+03 -9.32260151e+02 2.43994126e+02 3 -9.66516293e+02 1.19758755e+03 5.79832515e+02 | -9.66516293e+02 1.19758755e+03 5.79832515e+02 4 -1.68198994e+03 -1.69021275e+03 -1.45858583e+03 | -1.68198994e+03 -1.69021275e+03 -1.45858583e+03 5 1.22989081e+03 1.42488535e+03 6.34759191e+02 | 1.22989081e+03 1.42488535e+03 6.34759191e+02 6 1.41861543e+03 -9.32260151e+02 2.43994126e+02 | 1.41861543e+03 -9.32260151e+02 2.43994126e+02 7 -9.66516293e+02 1.19758755e+03 5.79832515e+02 | -9.66516293e+02 1.19758755e+03 5.79832515e+02 8 -1.68198994e+03 -1.69021275e+03 -1.45858583e+03 | -1.68198994e+03 -1.69021275e+03 -1.45858583e+03 9 1.22989081e+03 1.42488535e+03 6.34759191e+02 | 1.22989081e+03 1.42488535e+03 6.34759191e+02 10 1.41861543e+03 -9.32260151e+02 2.43994126e+02 | 1.41861543e+03 -9.32260151e+02 2.43994126e+02 11 -9.66516293e+02 1.19758755e+03 5.79832515e+02 | -9.66516293e+02 1.19758755e+03 5.79832515e+02 12 -1.68198994e+03 -1.69021275e+03 -1.45858583e+03 | -1.68198994e+03 -1.69021275e+03 -1.45858583e+03 13 1.22989081e+03 1.42488535e+03 6.34759191e+02 | 1.22989081e+03 1.42488535e+03 6.34759191e+02 14 1.41861543e+03 -9.32260151e+02 2.43994126e+02 | 1.41861543e+03 -9.32260151e+02 2.43994126e+02 15 -9.66516293e+02 1.19758755e+03 5.79832515e+02 | -9.66516293e+02 1.19758755e+03 5.79832515e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTF (Configuration in file "config-Au-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1165.75427939 2^p V(r_1,...,r_N) = 1165.75427939 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.23179011e+03 -1.72588681e+03 -4.17326665e+02 | -2.23179011e+03 -1.72588681e+03 -4.17326665e+02 1 2.14467736e+03 1.96016629e+03 -7.86087868e+02 | 2.14467736e+03 1.96016629e+03 -7.86087868e+02 2 3.56436812e+02 -4.04267591e+02 7.19996643e+02 | 3.56436812e+02 -4.04267591e+02 7.19996643e+02 3 -2.69324060e+02 1.69988105e+02 4.83417891e+02 | -2.69324060e+02 1.69988105e+02 4.83417891e+02 4 -2.23179011e+03 -1.72588681e+03 -4.17326665e+02 | -2.23179011e+03 -1.72588681e+03 -4.17326665e+02 5 2.14467736e+03 1.96016629e+03 -7.86087868e+02 | 2.14467736e+03 1.96016629e+03 -7.86087868e+02 6 3.56436812e+02 -4.04267591e+02 7.19996643e+02 | 3.56436812e+02 -4.04267591e+02 7.19996643e+02 7 -2.69324060e+02 1.69988105e+02 4.83417891e+02 | -2.69324060e+02 1.69988105e+02 4.83417891e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FFT (Configuration in file "config-Au-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 587.781527245 2^p V(r_1,...,r_N) = 587.781527245 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.93348135e+02 -2.65832583e+02 -3.60605425e+02 | -3.93348135e+02 -2.65832583e+02 -3.60605425e+02 1 7.23841094e+02 3.73171181e+02 -7.09132756e+02 | 7.23841094e+02 3.73171181e+02 -7.09132756e+02 2 4.16211239e+02 -5.93946500e+02 3.98131950e+02 | 4.16211239e+02 -5.93946500e+02 3.98131950e+02 3 -7.46704198e+02 4.86607902e+02 6.71606231e+02 | -7.46704198e+02 4.86607902e+02 6.71606231e+02 4 -3.93348135e+02 -2.65832583e+02 -3.60605425e+02 | -3.93348135e+02 -2.65832583e+02 -3.60605425e+02 5 7.23841094e+02 3.73171181e+02 -7.09132756e+02 | 7.23841094e+02 3.73171181e+02 -7.09132756e+02 6 4.16211239e+02 -5.93946500e+02 3.98131950e+02 | 4.16211239e+02 -5.93946500e+02 3.98131950e+02 7 -7.46704198e+02 4.86607902e+02 6.71606231e+02 | -7.46704198e+02 4.86607902e+02 6.71606231e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TTT (Configuration in file "config-B-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 694590.872592 2^p V(r_1,...,r_N) = 694590.872592 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.47959971e+05 -5.54750177e+05 -4.77251870e+05 | -4.47959971e+05 -5.54750177e+05 -4.77251870e+05 1 8.46538208e+05 5.49562459e+05 2.27495899e+05 | 8.46538208e+05 5.49562459e+05 2.27495899e+05 2 9.97107635e+03 -3.18292967e+04 2.82874552e+04 | 9.97107635e+03 -3.18292967e+04 2.82874552e+04 3 -4.08549313e+05 3.70170155e+04 2.21468516e+05 | -4.08549313e+05 3.70170155e+04 2.21468516e+05 4 -4.47959971e+05 -5.54750177e+05 -4.77251870e+05 | -4.47959971e+05 -5.54750177e+05 -4.77251870e+05 5 8.46538208e+05 5.49562459e+05 2.27495899e+05 | 8.46538208e+05 5.49562459e+05 2.27495899e+05 6 9.97107635e+03 -3.18292967e+04 2.82874552e+04 | 9.97107635e+03 -3.18292967e+04 2.82874552e+04 7 -4.08549313e+05 3.70170155e+04 2.21468516e+05 | -4.08549313e+05 3.70170155e+04 2.21468516e+05 8 -4.47959971e+05 -5.54750177e+05 -4.77251870e+05 | -4.47959971e+05 -5.54750177e+05 -4.77251870e+05 9 8.46538208e+05 5.49562459e+05 2.27495899e+05 | 8.46538208e+05 5.49562459e+05 2.27495899e+05 10 9.97107635e+03 -3.18292967e+04 2.82874552e+04 | 9.97107635e+03 -3.18292967e+04 2.82874552e+04 11 -4.08549313e+05 3.70170155e+04 2.21468516e+05 | -4.08549313e+05 3.70170155e+04 2.21468516e+05 12 -4.47959971e+05 -5.54750177e+05 -4.77251870e+05 | -4.47959971e+05 -5.54750177e+05 -4.77251870e+05 13 8.46538208e+05 5.49562459e+05 2.27495899e+05 | 8.46538208e+05 5.49562459e+05 2.27495899e+05 14 9.97107635e+03 -3.18292967e+04 2.82874552e+04 | 9.97107635e+03 -3.18292967e+04 2.82874552e+04 15 -4.08549313e+05 3.70170155e+04 2.21468516e+05 | -4.08549313e+05 3.70170155e+04 2.21468516e+05 16 -4.47959971e+05 -5.54750177e+05 -4.77251870e+05 | -4.47959971e+05 -5.54750177e+05 -4.77251870e+05 17 8.46538208e+05 5.49562459e+05 2.27495899e+05 | 8.46538208e+05 5.49562459e+05 2.27495899e+05 18 9.97107635e+03 -3.18292967e+04 2.82874552e+04 | 9.97107635e+03 -3.18292967e+04 2.82874552e+04 19 -4.08549313e+05 3.70170155e+04 2.21468516e+05 | -4.08549313e+05 3.70170155e+04 2.21468516e+05 20 -4.47959971e+05 -5.54750177e+05 -4.77251870e+05 | -4.47959971e+05 -5.54750177e+05 -4.77251870e+05 21 8.46538208e+05 5.49562459e+05 2.27495899e+05 | 8.46538208e+05 5.49562459e+05 2.27495899e+05 22 9.97107635e+03 -3.18292967e+04 2.82874552e+04 | 9.97107635e+03 -3.18292967e+04 2.82874552e+04 23 -4.08549313e+05 3.70170155e+04 2.21468516e+05 | -4.08549313e+05 3.70170155e+04 2.21468516e+05 24 -4.47959971e+05 -5.54750177e+05 -4.77251870e+05 | -4.47959971e+05 -5.54750177e+05 -4.77251870e+05 25 8.46538208e+05 5.49562459e+05 2.27495899e+05 | 8.46538208e+05 5.49562459e+05 2.27495899e+05 26 9.97107635e+03 -3.18292967e+04 2.82874552e+04 | 9.97107635e+03 -3.18292967e+04 2.82874552e+04 27 -4.08549313e+05 3.70170155e+04 2.21468516e+05 | -4.08549313e+05 3.70170155e+04 2.21468516e+05 28 -4.47959971e+05 -5.54750177e+05 -4.77251870e+05 | -4.47959971e+05 -5.54750177e+05 -4.77251870e+05 29 8.46538208e+05 5.49562459e+05 2.27495899e+05 | 8.46538208e+05 5.49562459e+05 2.27495899e+05 30 9.97107635e+03 -3.18292967e+04 2.82874552e+04 | 9.97107635e+03 -3.18292967e+04 2.82874552e+04 31 -4.08549313e+05 3.70170155e+04 2.21468516e+05 | -4.08549313e+05 3.70170155e+04 2.21468516e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TTF (Configuration in file "config-B-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -101.454218649 2^p V(r_1,...,r_N) = -101.454218649 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.70372279e+00 1.27905897e+00 8.90696714e+00 | -1.70372279e+00 1.27905897e+00 8.90696714e+00 1 1.21102631e+00 -6.87609166e-01 1.04892263e+01 | 1.21102631e+00 -6.87609166e-01 1.04892263e+01 2 1.52736941e+01 -1.88255211e+01 -9.31434633e+00 | 1.52736941e+01 -1.88255211e+01 -9.31434633e+00 3 -1.47809976e+01 1.82340713e+01 -1.00818471e+01 | -1.47809976e+01 1.82340713e+01 -1.00818471e+01 4 -1.70372279e+00 1.27905897e+00 8.90696714e+00 | -1.70372279e+00 1.27905897e+00 8.90696714e+00 5 1.21102631e+00 -6.87609166e-01 1.04892263e+01 | 1.21102631e+00 -6.87609166e-01 1.04892263e+01 6 1.52736941e+01 -1.88255211e+01 -9.31434633e+00 | 1.52736941e+01 -1.88255211e+01 -9.31434633e+00 7 -1.47809976e+01 1.82340713e+01 -1.00818471e+01 | -1.47809976e+01 1.82340713e+01 -1.00818471e+01 8 -1.70372279e+00 1.27905897e+00 8.90696714e+00 | -1.70372279e+00 1.27905897e+00 8.90696714e+00 9 1.21102631e+00 -6.87609166e-01 1.04892263e+01 | 1.21102631e+00 -6.87609166e-01 1.04892263e+01 10 1.52736941e+01 -1.88255211e+01 -9.31434633e+00 | 1.52736941e+01 -1.88255211e+01 -9.31434633e+00 11 -1.47809976e+01 1.82340713e+01 -1.00818471e+01 | -1.47809976e+01 1.82340713e+01 -1.00818471e+01 12 -1.70372279e+00 1.27905897e+00 8.90696714e+00 | -1.70372279e+00 1.27905897e+00 8.90696714e+00 13 1.21102631e+00 -6.87609166e-01 1.04892263e+01 | 1.21102631e+00 -6.87609166e-01 1.04892263e+01 14 1.52736941e+01 -1.88255211e+01 -9.31434633e+00 | 1.52736941e+01 -1.88255211e+01 -9.31434633e+00 15 -1.47809976e+01 1.82340713e+01 -1.00818471e+01 | -1.47809976e+01 1.82340713e+01 -1.00818471e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TFT (Configuration in file "config-B-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -96.5637834306 2^p V(r_1,...,r_N) = -96.5637834306 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.64200870e+00 8.98127347e+00 -8.69506347e-02 | 2.64200870e+00 8.98127347e+00 -8.69506347e-02 1 -2.41454308e+00 -9.17818367e+00 3.67110753e-01 | -2.41454308e+00 -9.17818367e+00 3.67110753e-01 2 -1.15969398e+00 5.51160969e+00 1.26433506e+00 | -1.15969398e+00 5.51160969e+00 1.26433506e+00 3 9.32228356e-01 -5.31469950e+00 -1.54449518e+00 | 9.32228356e-01 -5.31469950e+00 -1.54449518e+00 4 2.64200870e+00 8.98127347e+00 -8.69506347e-02 | 2.64200870e+00 8.98127347e+00 -8.69506347e-02 5 -2.41454308e+00 -9.17818367e+00 3.67110753e-01 | -2.41454308e+00 -9.17818367e+00 3.67110753e-01 6 -1.15969398e+00 5.51160969e+00 1.26433506e+00 | -1.15969398e+00 5.51160969e+00 1.26433506e+00 7 9.32228356e-01 -5.31469950e+00 -1.54449518e+00 | 9.32228356e-01 -5.31469950e+00 -1.54449518e+00 8 2.64200870e+00 8.98127347e+00 -8.69506347e-02 | 2.64200870e+00 8.98127347e+00 -8.69506347e-02 9 -2.41454308e+00 -9.17818367e+00 3.67110753e-01 | -2.41454308e+00 -9.17818367e+00 3.67110753e-01 10 -1.15969398e+00 5.51160969e+00 1.26433506e+00 | -1.15969398e+00 5.51160969e+00 1.26433506e+00 11 9.32228356e-01 -5.31469950e+00 -1.54449518e+00 | 9.32228356e-01 -5.31469950e+00 -1.54449518e+00 12 2.64200870e+00 8.98127347e+00 -8.69506347e-02 | 2.64200870e+00 8.98127347e+00 -8.69506347e-02 13 -2.41454308e+00 -9.17818367e+00 3.67110753e-01 | -2.41454308e+00 -9.17818367e+00 3.67110753e-01 14 -1.15969398e+00 5.51160969e+00 1.26433506e+00 | -1.15969398e+00 5.51160969e+00 1.26433506e+00 15 9.32228356e-01 -5.31469950e+00 -1.54449518e+00 | 9.32228356e-01 -5.31469950e+00 -1.54449518e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TFF (Configuration in file "config-B-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -30.3316930961 2^p V(r_1,...,r_N) = -30.3316930961 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.54083299e-01 7.83549135e+00 6.86425069e+00 | -2.54083299e-01 7.83549135e+00 6.86425069e+00 1 -7.68396764e+00 2.73669531e+01 -2.74538910e+01 | -7.68396764e+00 2.73669531e+01 -2.74538910e+01 2 8.61567722e+00 -2.76350338e+01 2.80959109e+01 | 8.61567722e+00 -2.76350338e+01 2.80959109e+01 3 -6.77626283e-01 -7.56741063e+00 -7.50627066e+00 | -6.77626283e-01 -7.56741063e+00 -7.50627066e+00 4 -2.54083299e-01 7.83549135e+00 6.86425069e+00 | -2.54083299e-01 7.83549135e+00 6.86425069e+00 5 -7.68396764e+00 2.73669531e+01 -2.74538910e+01 | -7.68396764e+00 2.73669531e+01 -2.74538910e+01 6 8.61567722e+00 -2.76350338e+01 2.80959109e+01 | 8.61567722e+00 -2.76350338e+01 2.80959109e+01 7 -6.77626283e-01 -7.56741063e+00 -7.50627066e+00 | -6.77626283e-01 -7.56741063e+00 -7.50627066e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = FTT (Configuration in file "config-B-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -95.3715834219 2^p V(r_1,...,r_N) = -95.3715834219 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.31622690e+00 1.09684706e+00 1.12314535e+00 | 6.31622690e+00 1.09684706e+00 1.12314535e+00 1 -7.72515194e+00 2.38115978e+00 2.10840737e+00 | -7.72515194e+00 2.38115978e+00 2.10840737e+00 2 -7.08028643e+00 -1.78984280e+00 -1.23282319e+00 | -7.08028643e+00 -1.78984280e+00 -1.23282319e+00 3 8.48921147e+00 -1.68816403e+00 -1.99872953e+00 | 8.48921147e+00 -1.68816403e+00 -1.99872953e+00 4 6.31622690e+00 1.09684706e+00 1.12314535e+00 | 6.31622690e+00 1.09684706e+00 1.12314535e+00 5 -7.72515194e+00 2.38115978e+00 2.10840737e+00 | -7.72515194e+00 2.38115978e+00 2.10840737e+00 6 -7.08028643e+00 -1.78984280e+00 -1.23282319e+00 | -7.08028643e+00 -1.78984280e+00 -1.23282319e+00 7 8.48921147e+00 -1.68816403e+00 -1.99872953e+00 | 8.48921147e+00 -1.68816403e+00 -1.99872953e+00 8 6.31622690e+00 1.09684706e+00 1.12314535e+00 | 6.31622690e+00 1.09684706e+00 1.12314535e+00 9 -7.72515194e+00 2.38115978e+00 2.10840737e+00 | -7.72515194e+00 2.38115978e+00 2.10840737e+00 10 -7.08028643e+00 -1.78984280e+00 -1.23282319e+00 | -7.08028643e+00 -1.78984280e+00 -1.23282319e+00 11 8.48921147e+00 -1.68816403e+00 -1.99872953e+00 | 8.48921147e+00 -1.68816403e+00 -1.99872953e+00 12 6.31622690e+00 1.09684706e+00 1.12314535e+00 | 6.31622690e+00 1.09684706e+00 1.12314535e+00 13 -7.72515194e+00 2.38115978e+00 2.10840737e+00 | -7.72515194e+00 2.38115978e+00 2.10840737e+00 14 -7.08028643e+00 -1.78984280e+00 -1.23282319e+00 | -7.08028643e+00 -1.78984280e+00 -1.23282319e+00 15 8.48921147e+00 -1.68816403e+00 -1.99872953e+00 | 8.48921147e+00 -1.68816403e+00 -1.99872953e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = FTF (Configuration in file "config-B-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -16.4464315345 2^p V(r_1,...,r_N) = -16.4464315345 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.59802368e+00 1.07937446e-01 2.44867724e+00 | 2.59802368e+00 1.07937446e-01 2.44867724e+00 1 -3.20099629e+00 -1.26637674e+00 5.03817466e+00 | -3.20099629e+00 -1.26637674e+00 5.03817466e+00 2 -4.22274185e+00 1.94622744e+00 -4.38754853e+00 | -4.22274185e+00 1.94622744e+00 -4.38754853e+00 3 4.82571446e+00 -7.87788152e-01 -3.09930337e+00 | 4.82571446e+00 -7.87788152e-01 -3.09930337e+00 4 2.59802368e+00 1.07937446e-01 2.44867724e+00 | 2.59802368e+00 1.07937446e-01 2.44867724e+00 5 -3.20099629e+00 -1.26637674e+00 5.03817466e+00 | -3.20099629e+00 -1.26637674e+00 5.03817466e+00 6 -4.22274185e+00 1.94622744e+00 -4.38754853e+00 | -4.22274185e+00 1.94622744e+00 -4.38754853e+00 7 4.82571446e+00 -7.87788152e-01 -3.09930337e+00 | 4.82571446e+00 -7.87788152e-01 -3.09930337e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = FFT (Configuration in file "config-B-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -21.4781979194 2^p V(r_1,...,r_N) = -21.4781979194 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.07064027e+00 4.95638592e+00 -1.13939987e+00 | 5.07064027e+00 4.95638592e+00 -1.13939987e+00 1 -3.66676155e+00 -5.48712247e+00 -1.13896031e+00 | -3.66676155e+00 -5.48712247e+00 -1.13896031e+00 2 -5.30967149e+00 5.10043321e+00 2.69030079e+00 | -5.30967149e+00 5.10043321e+00 2.69030079e+00 3 3.90579277e+00 -4.56969665e+00 -4.11940618e-01 | 3.90579277e+00 -4.56969665e+00 -4.11940618e-01 4 5.07064027e+00 4.95638592e+00 -1.13939987e+00 | 5.07064027e+00 4.95638592e+00 -1.13939987e+00 5 -3.66676155e+00 -5.48712247e+00 -1.13896031e+00 | -3.66676155e+00 -5.48712247e+00 -1.13896031e+00 6 -5.30967149e+00 5.10043321e+00 2.69030079e+00 | -5.30967149e+00 5.10043321e+00 2.69030079e+00 7 3.90579277e+00 -4.56969665e+00 -4.11940618e-01 | 3.90579277e+00 -4.56969665e+00 -4.11940618e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba, PBC = TTT (Configuration in file "config-Ba-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3135896149.19 2^p V(r_1,...,r_N) = 3135896149.19 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.65156842e+08 -7.16411000e+08 -8.40058290e+08 | -6.65156842e+08 -7.16411000e+08 -8.40058290e+08 1 1.12618323e+09 1.03474220e+08 -1.31485611e+09 | 1.12618323e+09 1.03474220e+08 -1.31485611e+09 2 1.65303715e+09 -8.91049430e+08 1.28392990e+09 | 1.65303715e+09 -8.91049430e+08 1.28392990e+09 3 -2.11406354e+09 1.50398621e+09 8.70984500e+08 | -2.11406354e+09 1.50398621e+09 8.70984500e+08 4 -6.65156842e+08 -7.16411000e+08 -8.40058290e+08 | -6.65156842e+08 -7.16411000e+08 -8.40058290e+08 5 1.12618323e+09 1.03474220e+08 -1.31485611e+09 | 1.12618323e+09 1.03474220e+08 -1.31485611e+09 6 1.65303715e+09 -8.91049430e+08 1.28392990e+09 | 1.65303715e+09 -8.91049430e+08 1.28392990e+09 7 -2.11406354e+09 1.50398621e+09 8.70984500e+08 | -2.11406354e+09 1.50398621e+09 8.70984500e+08 8 -6.65156842e+08 -7.16411000e+08 -8.40058290e+08 | -6.65156842e+08 -7.16411000e+08 -8.40058290e+08 9 1.12618323e+09 1.03474220e+08 -1.31485611e+09 | 1.12618323e+09 1.03474220e+08 -1.31485611e+09 10 1.65303715e+09 -8.91049430e+08 1.28392990e+09 | 1.65303715e+09 -8.91049430e+08 1.28392990e+09 11 -2.11406354e+09 1.50398621e+09 8.70984500e+08 | -2.11406354e+09 1.50398621e+09 8.70984500e+08 12 -6.65156842e+08 -7.16411000e+08 -8.40058290e+08 | -6.65156842e+08 -7.16411000e+08 -8.40058290e+08 13 1.12618323e+09 1.03474220e+08 -1.31485611e+09 | 1.12618323e+09 1.03474220e+08 -1.31485611e+09 14 1.65303715e+09 -8.91049430e+08 1.28392990e+09 | 1.65303715e+09 -8.91049430e+08 1.28392990e+09 15 -2.11406354e+09 1.50398621e+09 8.70984500e+08 | -2.11406354e+09 1.50398621e+09 8.70984500e+08 16 -6.65156842e+08 -7.16411000e+08 -8.40058290e+08 | -6.65156842e+08 -7.16411000e+08 -8.40058290e+08 17 1.12618323e+09 1.03474220e+08 -1.31485611e+09 | 1.12618323e+09 1.03474220e+08 -1.31485611e+09 18 1.65303715e+09 -8.91049430e+08 1.28392990e+09 | 1.65303715e+09 -8.91049430e+08 1.28392990e+09 19 -2.11406354e+09 1.50398621e+09 8.70984500e+08 | -2.11406354e+09 1.50398621e+09 8.70984500e+08 20 -6.65156842e+08 -7.16411000e+08 -8.40058290e+08 | -6.65156842e+08 -7.16411000e+08 -8.40058290e+08 21 1.12618323e+09 1.03474220e+08 -1.31485611e+09 | 1.12618323e+09 1.03474220e+08 -1.31485611e+09 22 1.65303715e+09 -8.91049430e+08 1.28392990e+09 | 1.65303715e+09 -8.91049430e+08 1.28392990e+09 23 -2.11406354e+09 1.50398621e+09 8.70984500e+08 | -2.11406354e+09 1.50398621e+09 8.70984500e+08 24 -6.65156842e+08 -7.16411000e+08 -8.40058290e+08 | -6.65156842e+08 -7.16411000e+08 -8.40058290e+08 25 1.12618323e+09 1.03474220e+08 -1.31485611e+09 | 1.12618323e+09 1.03474220e+08 -1.31485611e+09 26 1.65303715e+09 -8.91049430e+08 1.28392990e+09 | 1.65303715e+09 -8.91049430e+08 1.28392990e+09 27 -2.11406354e+09 1.50398621e+09 8.70984500e+08 | -2.11406354e+09 1.50398621e+09 8.70984500e+08 28 -6.65156842e+08 -7.16411000e+08 -8.40058290e+08 | -6.65156842e+08 -7.16411000e+08 -8.40058290e+08 29 1.12618323e+09 1.03474220e+08 -1.31485611e+09 | 1.12618323e+09 1.03474220e+08 -1.31485611e+09 30 1.65303715e+09 -8.91049430e+08 1.28392990e+09 | 1.65303715e+09 -8.91049430e+08 1.28392990e+09 31 -2.11406354e+09 1.50398621e+09 8.70984500e+08 | -2.11406354e+09 1.50398621e+09 8.70984500e+08 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba, PBC = TTF (Configuration in file "config-Ba-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1865653.4341 2^p V(r_1,...,r_N) = 1865653.4341 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.16547936e+06 -5.26940013e+05 -8.57221216e+05 | -1.16547936e+06 -5.26940013e+05 -8.57221216e+05 1 6.86501546e+05 6.30490443e+05 -3.51133801e+05 | 6.86501546e+05 6.30490443e+05 -3.51133801e+05 2 7.03893966e+05 -2.82366188e+05 9.28833481e+05 | 7.03893966e+05 -2.82366188e+05 9.28833481e+05 3 -2.24916157e+05 1.78815758e+05 2.79521536e+05 | -2.24916157e+05 1.78815758e+05 2.79521536e+05 4 -1.16547936e+06 -5.26940013e+05 -8.57221216e+05 | -1.16547936e+06 -5.26940013e+05 -8.57221216e+05 5 6.86501546e+05 6.30490443e+05 -3.51133801e+05 | 6.86501546e+05 6.30490443e+05 -3.51133801e+05 6 7.03893966e+05 -2.82366188e+05 9.28833481e+05 | 7.03893966e+05 -2.82366188e+05 9.28833481e+05 7 -2.24916157e+05 1.78815758e+05 2.79521536e+05 | -2.24916157e+05 1.78815758e+05 2.79521536e+05 8 -1.16547936e+06 -5.26940013e+05 -8.57221216e+05 | -1.16547936e+06 -5.26940013e+05 -8.57221216e+05 9 6.86501546e+05 6.30490443e+05 -3.51133801e+05 | 6.86501546e+05 6.30490443e+05 -3.51133801e+05 10 7.03893966e+05 -2.82366188e+05 9.28833481e+05 | 7.03893966e+05 -2.82366188e+05 9.28833481e+05 11 -2.24916157e+05 1.78815758e+05 2.79521536e+05 | -2.24916157e+05 1.78815758e+05 2.79521536e+05 12 -1.16547936e+06 -5.26940013e+05 -8.57221216e+05 | -1.16547936e+06 -5.26940013e+05 -8.57221216e+05 13 6.86501546e+05 6.30490443e+05 -3.51133801e+05 | 6.86501546e+05 6.30490443e+05 -3.51133801e+05 14 7.03893966e+05 -2.82366188e+05 9.28833481e+05 | 7.03893966e+05 -2.82366188e+05 9.28833481e+05 15 -2.24916157e+05 1.78815758e+05 2.79521536e+05 | -2.24916157e+05 1.78815758e+05 2.79521536e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba, PBC = TFT (Configuration in file "config-Ba-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1883370.09481 2^p V(r_1,...,r_N) = 1883370.09481 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.14591468e+05 -2.45044637e+05 6.06138466e+05 | 5.14591468e+05 -2.45044637e+05 6.06138466e+05 1 6.63149667e+05 4.90023582e+05 1.21162754e+06 | 6.63149667e+05 4.90023582e+05 1.21162754e+06 2 -4.15899590e+05 -5.39029420e+05 -1.00583919e+06 | -4.15899590e+05 -5.39029420e+05 -1.00583919e+06 3 -7.61841545e+05 2.94050475e+05 -8.11926809e+05 | -7.61841545e+05 2.94050475e+05 -8.11926809e+05 4 5.14591468e+05 -2.45044637e+05 6.06138466e+05 | 5.14591468e+05 -2.45044637e+05 6.06138466e+05 5 6.63149667e+05 4.90023582e+05 1.21162754e+06 | 6.63149667e+05 4.90023582e+05 1.21162754e+06 6 -4.15899590e+05 -5.39029420e+05 -1.00583919e+06 | -4.15899590e+05 -5.39029420e+05 -1.00583919e+06 7 -7.61841545e+05 2.94050475e+05 -8.11926809e+05 | -7.61841545e+05 2.94050475e+05 -8.11926809e+05 8 5.14591468e+05 -2.45044637e+05 6.06138466e+05 | 5.14591468e+05 -2.45044637e+05 6.06138466e+05 9 6.63149667e+05 4.90023582e+05 1.21162754e+06 | 6.63149667e+05 4.90023582e+05 1.21162754e+06 10 -4.15899590e+05 -5.39029420e+05 -1.00583919e+06 | -4.15899590e+05 -5.39029420e+05 -1.00583919e+06 11 -7.61841545e+05 2.94050475e+05 -8.11926809e+05 | -7.61841545e+05 2.94050475e+05 -8.11926809e+05 12 5.14591468e+05 -2.45044637e+05 6.06138466e+05 | 5.14591468e+05 -2.45044637e+05 6.06138466e+05 13 6.63149667e+05 4.90023582e+05 1.21162754e+06 | 6.63149667e+05 4.90023582e+05 1.21162754e+06 14 -4.15899590e+05 -5.39029420e+05 -1.00583919e+06 | -4.15899590e+05 -5.39029420e+05 -1.00583919e+06 15 -7.61841545e+05 2.94050475e+05 -8.11926809e+05 | -7.61841545e+05 2.94050475e+05 -8.11926809e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba, PBC = TFF (Configuration in file "config-Ba-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 328042.366532 2^p V(r_1,...,r_N) = 328042.366532 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.10851849e+04 -2.69792244e+05 -1.63434751e+05 | -9.10851849e+04 -2.69792244e+05 -1.63434751e+05 1 1.33033818e+05 2.59718403e+05 -8.15813431e+04 | 1.33033818e+05 2.59718403e+05 -8.15813431e+04 2 7.96317479e+04 -2.64553861e+05 6.53343164e+04 | 7.96317479e+04 -2.64553861e+05 6.53343164e+04 3 -1.21580381e+05 2.74627702e+05 1.79681777e+05 | -1.21580381e+05 2.74627702e+05 1.79681777e+05 4 -9.10851849e+04 -2.69792244e+05 -1.63434751e+05 | -9.10851849e+04 -2.69792244e+05 -1.63434751e+05 5 1.33033818e+05 2.59718403e+05 -8.15813431e+04 | 1.33033818e+05 2.59718403e+05 -8.15813431e+04 6 7.96317479e+04 -2.64553861e+05 6.53343164e+04 | 7.96317479e+04 -2.64553861e+05 6.53343164e+04 7 -1.21580381e+05 2.74627702e+05 1.79681777e+05 | -1.21580381e+05 2.74627702e+05 1.79681777e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba, PBC = FTT (Configuration in file "config-Ba-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 758152.054234 2^p V(r_1,...,r_N) = 758152.054234 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.52258286e+04 -2.68651908e+05 2.33648907e+05 | -3.52258286e+04 -2.68651908e+05 2.33648907e+05 1 1.11733278e+04 -3.02819517e+05 -2.53782042e+05 | 1.11733278e+04 -3.02819517e+05 -2.53782042e+05 2 1.04319541e+05 3.31027416e+05 2.65414716e+05 | 1.04319541e+05 3.31027416e+05 2.65414716e+05 3 -8.02670403e+04 2.40444009e+05 -2.45281581e+05 | -8.02670403e+04 2.40444009e+05 -2.45281581e+05 4 -3.52258286e+04 -2.68651908e+05 2.33648907e+05 | -3.52258286e+04 -2.68651908e+05 2.33648907e+05 5 1.11733278e+04 -3.02819517e+05 -2.53782042e+05 | 1.11733278e+04 -3.02819517e+05 -2.53782042e+05 6 1.04319541e+05 3.31027416e+05 2.65414716e+05 | 1.04319541e+05 3.31027416e+05 2.65414716e+05 7 -8.02670403e+04 2.40444009e+05 -2.45281581e+05 | -8.02670403e+04 2.40444009e+05 -2.45281581e+05 8 -3.52258286e+04 -2.68651908e+05 2.33648907e+05 | -3.52258286e+04 -2.68651908e+05 2.33648907e+05 9 1.11733278e+04 -3.02819517e+05 -2.53782042e+05 | 1.11733278e+04 -3.02819517e+05 -2.53782042e+05 10 1.04319541e+05 3.31027416e+05 2.65414716e+05 | 1.04319541e+05 3.31027416e+05 2.65414716e+05 11 -8.02670403e+04 2.40444009e+05 -2.45281581e+05 | -8.02670403e+04 2.40444009e+05 -2.45281581e+05 12 -3.52258286e+04 -2.68651908e+05 2.33648907e+05 | -3.52258286e+04 -2.68651908e+05 2.33648907e+05 13 1.11733278e+04 -3.02819517e+05 -2.53782042e+05 | 1.11733278e+04 -3.02819517e+05 -2.53782042e+05 14 1.04319541e+05 3.31027416e+05 2.65414716e+05 | 1.04319541e+05 3.31027416e+05 2.65414716e+05 15 -8.02670403e+04 2.40444009e+05 -2.45281581e+05 | -8.02670403e+04 2.40444009e+05 -2.45281581e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba, PBC = FTF (Configuration in file "config-Ba-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1370986.17188 2^p V(r_1,...,r_N) = 1370986.17188 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.93323069e+05 -4.17036871e+05 -2.27401831e+05 | -4.93323069e+05 -4.17036871e+05 -2.27401831e+05 1 2.43302416e+06 -2.08840230e+05 -2.75844834e+06 | 2.43302416e+06 -2.08840230e+05 -2.75844834e+06 2 3.66249091e+05 3.68333665e+05 3.76551549e+05 | 3.66249091e+05 3.68333665e+05 3.76551549e+05 3 -2.30595018e+06 2.57543437e+05 2.60929862e+06 | -2.30595018e+06 2.57543437e+05 2.60929862e+06 4 -4.93323069e+05 -4.17036871e+05 -2.27401831e+05 | -4.93323069e+05 -4.17036871e+05 -2.27401831e+05 5 2.43302416e+06 -2.08840230e+05 -2.75844834e+06 | 2.43302416e+06 -2.08840230e+05 -2.75844834e+06 6 3.66249091e+05 3.68333665e+05 3.76551549e+05 | 3.66249091e+05 3.68333665e+05 3.76551549e+05 7 -2.30595018e+06 2.57543437e+05 2.60929862e+06 | -2.30595018e+06 2.57543437e+05 2.60929862e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba, PBC = FFT (Configuration in file "config-Ba-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 524600.372272 2^p V(r_1,...,r_N) = 524600.372272 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.66169839e+04 -7.28990620e+04 -4.07489951e+04 | -9.66169839e+04 -7.28990620e+04 -4.07489951e+04 1 4.82445690e+05 1.78197001e+05 -3.38365192e+05 | 4.82445690e+05 1.78197001e+05 -3.38365192e+05 2 3.51526079e+05 -4.54447254e+05 1.23356020e+05 | 3.51526079e+05 -4.54447254e+05 1.23356020e+05 3 -7.37354786e+05 3.49149315e+05 2.55758167e+05 | -7.37354786e+05 3.49149315e+05 2.55758167e+05 4 -9.66169839e+04 -7.28990620e+04 -4.07489951e+04 | -9.66169839e+04 -7.28990620e+04 -4.07489951e+04 5 4.82445690e+05 1.78197001e+05 -3.38365192e+05 | 4.82445690e+05 1.78197001e+05 -3.38365192e+05 6 3.51526079e+05 -4.54447254e+05 1.23356020e+05 | 3.51526079e+05 -4.54447254e+05 1.23356020e+05 7 -7.37354786e+05 3.49149315e+05 2.55758167e+05 | -7.37354786e+05 3.49149315e+05 2.55758167e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = TTT (Configuration in file "config-Be-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 83100.6442223 2^p V(r_1,...,r_N) = 83100.6442223 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.14585306e+04 1.81990326e+04 -9.00587163e+04 | -4.14585306e+04 1.81990326e+04 -9.00587163e+04 1 7.53611383e+03 2.84594737e+03 -8.13282383e+03 | 7.53611383e+03 2.84594737e+03 -8.13282383e+03 2 4.32147430e+04 -4.57963131e+04 8.63766389e+04 | 4.32147430e+04 -4.57963131e+04 8.63766389e+04 3 -9.29232620e+03 2.47513331e+04 1.18149012e+04 | -9.29232620e+03 2.47513331e+04 1.18149012e+04 4 -4.14585306e+04 1.81990326e+04 -9.00587163e+04 | -4.14585306e+04 1.81990326e+04 -9.00587163e+04 5 7.53611383e+03 2.84594737e+03 -8.13282383e+03 | 7.53611383e+03 2.84594737e+03 -8.13282383e+03 6 4.32147430e+04 -4.57963131e+04 8.63766389e+04 | 4.32147430e+04 -4.57963131e+04 8.63766389e+04 7 -9.29232620e+03 2.47513331e+04 1.18149012e+04 | -9.29232620e+03 2.47513331e+04 1.18149012e+04 8 -4.14585306e+04 1.81990326e+04 -9.00587163e+04 | -4.14585306e+04 1.81990326e+04 -9.00587163e+04 9 7.53611383e+03 2.84594737e+03 -8.13282383e+03 | 7.53611383e+03 2.84594737e+03 -8.13282383e+03 10 4.32147430e+04 -4.57963131e+04 8.63766389e+04 | 4.32147430e+04 -4.57963131e+04 8.63766389e+04 11 -9.29232620e+03 2.47513331e+04 1.18149012e+04 | -9.29232620e+03 2.47513331e+04 1.18149012e+04 12 -4.14585306e+04 1.81990326e+04 -9.00587163e+04 | -4.14585306e+04 1.81990326e+04 -9.00587163e+04 13 7.53611383e+03 2.84594737e+03 -8.13282383e+03 | 7.53611383e+03 2.84594737e+03 -8.13282383e+03 14 4.32147430e+04 -4.57963131e+04 8.63766389e+04 | 4.32147430e+04 -4.57963131e+04 8.63766389e+04 15 -9.29232620e+03 2.47513331e+04 1.18149012e+04 | -9.29232620e+03 2.47513331e+04 1.18149012e+04 16 -4.14585306e+04 1.81990326e+04 -9.00587163e+04 | -4.14585306e+04 1.81990326e+04 -9.00587163e+04 17 7.53611383e+03 2.84594737e+03 -8.13282383e+03 | 7.53611383e+03 2.84594737e+03 -8.13282383e+03 18 4.32147430e+04 -4.57963131e+04 8.63766389e+04 | 4.32147430e+04 -4.57963131e+04 8.63766389e+04 19 -9.29232620e+03 2.47513331e+04 1.18149012e+04 | -9.29232620e+03 2.47513331e+04 1.18149012e+04 20 -4.14585306e+04 1.81990326e+04 -9.00587163e+04 | -4.14585306e+04 1.81990326e+04 -9.00587163e+04 21 7.53611383e+03 2.84594737e+03 -8.13282383e+03 | 7.53611383e+03 2.84594737e+03 -8.13282383e+03 22 4.32147430e+04 -4.57963131e+04 8.63766389e+04 | 4.32147430e+04 -4.57963131e+04 8.63766389e+04 23 -9.29232620e+03 2.47513331e+04 1.18149012e+04 | -9.29232620e+03 2.47513331e+04 1.18149012e+04 24 -4.14585306e+04 1.81990326e+04 -9.00587163e+04 | -4.14585306e+04 1.81990326e+04 -9.00587163e+04 25 7.53611383e+03 2.84594737e+03 -8.13282383e+03 | 7.53611383e+03 2.84594737e+03 -8.13282383e+03 26 4.32147430e+04 -4.57963131e+04 8.63766389e+04 | 4.32147430e+04 -4.57963131e+04 8.63766389e+04 27 -9.29232620e+03 2.47513331e+04 1.18149012e+04 | -9.29232620e+03 2.47513331e+04 1.18149012e+04 28 -4.14585306e+04 1.81990326e+04 -9.00587163e+04 | -4.14585306e+04 1.81990326e+04 -9.00587163e+04 29 7.53611383e+03 2.84594737e+03 -8.13282383e+03 | 7.53611383e+03 2.84594737e+03 -8.13282383e+03 30 4.32147430e+04 -4.57963131e+04 8.63766389e+04 | 4.32147430e+04 -4.57963131e+04 8.63766389e+04 31 -9.29232620e+03 2.47513331e+04 1.18149012e+04 | -9.29232620e+03 2.47513331e+04 1.18149012e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = TTF (Configuration in file "config-Be-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -27.2731605188 2^p V(r_1,...,r_N) = -27.2731605188 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.96881695e+00 -1.62301716e+00 2.05887238e+00 | -1.96881695e+00 -1.62301716e+00 2.05887238e+00 1 2.25899051e+00 1.43484970e+00 1.94017044e+00 | 2.25899051e+00 1.43484970e+00 1.94017044e+00 2 -6.79461315e+00 7.19280580e+00 -2.12760228e+00 | -6.79461315e+00 7.19280580e+00 -2.12760228e+00 3 6.50443960e+00 -7.00463835e+00 -1.87144055e+00 | 6.50443960e+00 -7.00463835e+00 -1.87144055e+00 4 -1.96881695e+00 -1.62301716e+00 2.05887238e+00 | -1.96881695e+00 -1.62301716e+00 2.05887238e+00 5 2.25899051e+00 1.43484970e+00 1.94017044e+00 | 2.25899051e+00 1.43484970e+00 1.94017044e+00 6 -6.79461315e+00 7.19280580e+00 -2.12760228e+00 | -6.79461315e+00 7.19280580e+00 -2.12760228e+00 7 6.50443960e+00 -7.00463835e+00 -1.87144055e+00 | 6.50443960e+00 -7.00463835e+00 -1.87144055e+00 8 -1.96881695e+00 -1.62301716e+00 2.05887238e+00 | -1.96881695e+00 -1.62301716e+00 2.05887238e+00 9 2.25899051e+00 1.43484970e+00 1.94017044e+00 | 2.25899051e+00 1.43484970e+00 1.94017044e+00 10 -6.79461315e+00 7.19280580e+00 -2.12760228e+00 | -6.79461315e+00 7.19280580e+00 -2.12760228e+00 11 6.50443960e+00 -7.00463835e+00 -1.87144055e+00 | 6.50443960e+00 -7.00463835e+00 -1.87144055e+00 12 -1.96881695e+00 -1.62301716e+00 2.05887238e+00 | -1.96881695e+00 -1.62301716e+00 2.05887238e+00 13 2.25899051e+00 1.43484970e+00 1.94017044e+00 | 2.25899051e+00 1.43484970e+00 1.94017044e+00 14 -6.79461315e+00 7.19280580e+00 -2.12760228e+00 | -6.79461315e+00 7.19280580e+00 -2.12760228e+00 15 6.50443960e+00 -7.00463835e+00 -1.87144055e+00 | 6.50443960e+00 -7.00463835e+00 -1.87144055e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = TFT (Configuration in file "config-Be-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -30.4912762143 2^p V(r_1,...,r_N) = -30.4912762143 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.09750841e+00 2.19796963e+00 2.44085735e+00 | -2.09750841e+00 2.19796963e+00 2.44085735e+00 1 -6.81814264e-01 -1.75995727e+00 -6.57643731e-01 | -6.81814264e-01 -1.75995727e+00 -6.57643731e-01 2 2.21138297e+00 2.01717875e+00 -2.25430338e+00 | 2.21138297e+00 2.01717875e+00 -2.25430338e+00 3 5.67939702e-01 -2.45519111e+00 4.71089757e-01 | 5.67939702e-01 -2.45519111e+00 4.71089757e-01 4 -2.09750841e+00 2.19796963e+00 2.44085735e+00 | -2.09750841e+00 2.19796963e+00 2.44085735e+00 5 -6.81814264e-01 -1.75995727e+00 -6.57643731e-01 | -6.81814264e-01 -1.75995727e+00 -6.57643731e-01 6 2.21138297e+00 2.01717875e+00 -2.25430338e+00 | 2.21138297e+00 2.01717875e+00 -2.25430338e+00 7 5.67939702e-01 -2.45519111e+00 4.71089757e-01 | 5.67939702e-01 -2.45519111e+00 4.71089757e-01 8 -2.09750841e+00 2.19796963e+00 2.44085735e+00 | -2.09750841e+00 2.19796963e+00 2.44085735e+00 9 -6.81814264e-01 -1.75995727e+00 -6.57643731e-01 | -6.81814264e-01 -1.75995727e+00 -6.57643731e-01 10 2.21138297e+00 2.01717875e+00 -2.25430338e+00 | 2.21138297e+00 2.01717875e+00 -2.25430338e+00 11 5.67939702e-01 -2.45519111e+00 4.71089757e-01 | 5.67939702e-01 -2.45519111e+00 4.71089757e-01 12 -2.09750841e+00 2.19796963e+00 2.44085735e+00 | -2.09750841e+00 2.19796963e+00 2.44085735e+00 13 -6.81814264e-01 -1.75995727e+00 -6.57643731e-01 | -6.81814264e-01 -1.75995727e+00 -6.57643731e-01 14 2.21138297e+00 2.01717875e+00 -2.25430338e+00 | 2.21138297e+00 2.01717875e+00 -2.25430338e+00 15 5.67939702e-01 -2.45519111e+00 4.71089757e-01 | 5.67939702e-01 -2.45519111e+00 4.71089757e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = TFF (Configuration in file "config-Be-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.57411782235 2^p V(r_1,...,r_N) = -8.57411782235 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.98365765e-02 1.52233767e+00 1.64787906e+00 | 8.98365765e-02 1.52233767e+00 1.64787906e+00 1 7.93947119e-01 -1.50152956e+00 6.29861309e-01 | 7.93947119e-01 -1.50152956e+00 6.29861309e-01 2 -3.73798593e-01 1.26068447e+00 -1.57912872e+00 | -3.73798593e-01 1.26068447e+00 -1.57912872e+00 3 -5.09985102e-01 -1.28149257e+00 -6.98611647e-01 | -5.09985102e-01 -1.28149257e+00 -6.98611647e-01 4 8.98365765e-02 1.52233767e+00 1.64787906e+00 | 8.98365765e-02 1.52233767e+00 1.64787906e+00 5 7.93947119e-01 -1.50152956e+00 6.29861309e-01 | 7.93947119e-01 -1.50152956e+00 6.29861309e-01 6 -3.73798593e-01 1.26068447e+00 -1.57912872e+00 | -3.73798593e-01 1.26068447e+00 -1.57912872e+00 7 -5.09985102e-01 -1.28149257e+00 -6.98611647e-01 | -5.09985102e-01 -1.28149257e+00 -6.98611647e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = FTT (Configuration in file "config-Be-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -24.3111416512 2^p V(r_1,...,r_N) = -24.3111416512 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.76557740e+00 -1.18776266e+00 -1.05713474e+00 | 1.76557740e+00 -1.18776266e+00 -1.05713474e+00 1 -5.14782904e+00 1.25729550e+01 1.16917666e+01 | -5.14782904e+00 1.25729550e+01 1.16917666e+01 2 1.20335633e+00 -1.21089698e+01 -1.16709828e+01 | 1.20335633e+00 -1.21089698e+01 -1.16709828e+01 3 2.17889531e+00 7.23777525e-01 1.03635099e+00 | 2.17889531e+00 7.23777525e-01 1.03635099e+00 4 1.76557740e+00 -1.18776266e+00 -1.05713474e+00 | 1.76557740e+00 -1.18776266e+00 -1.05713474e+00 5 -5.14782904e+00 1.25729550e+01 1.16917666e+01 | -5.14782904e+00 1.25729550e+01 1.16917666e+01 6 1.20335633e+00 -1.21089698e+01 -1.16709828e+01 | 1.20335633e+00 -1.21089698e+01 -1.16709828e+01 7 2.17889531e+00 7.23777525e-01 1.03635099e+00 | 2.17889531e+00 7.23777525e-01 1.03635099e+00 8 1.76557740e+00 -1.18776266e+00 -1.05713474e+00 | 1.76557740e+00 -1.18776266e+00 -1.05713474e+00 9 -5.14782904e+00 1.25729550e+01 1.16917666e+01 | -5.14782904e+00 1.25729550e+01 1.16917666e+01 10 1.20335633e+00 -1.21089698e+01 -1.16709828e+01 | 1.20335633e+00 -1.21089698e+01 -1.16709828e+01 11 2.17889531e+00 7.23777525e-01 1.03635099e+00 | 2.17889531e+00 7.23777525e-01 1.03635099e+00 12 1.76557740e+00 -1.18776266e+00 -1.05713474e+00 | 1.76557740e+00 -1.18776266e+00 -1.05713474e+00 13 -5.14782904e+00 1.25729550e+01 1.16917666e+01 | -5.14782904e+00 1.25729550e+01 1.16917666e+01 14 1.20335633e+00 -1.21089698e+01 -1.16709828e+01 | 1.20335633e+00 -1.21089698e+01 -1.16709828e+01 15 2.17889531e+00 7.23777525e-01 1.03635099e+00 | 2.17889531e+00 7.23777525e-01 1.03635099e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = FTF (Configuration in file "config-Be-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.71739326913 2^p V(r_1,...,r_N) = -6.71739326913 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.32961797e+00 -1.00212908e+01 -1.05333143e+01 | 1.32961797e+00 -1.00212908e+01 -1.05333143e+01 1 -1.01848634e+00 6.40817184e-01 1.47492870e+00 | -1.01848634e+00 6.40817184e-01 1.47492870e+00 2 -1.55801883e+00 -6.64704591e-02 -1.70016617e+00 | -1.55801883e+00 -6.64704591e-02 -1.70016617e+00 3 1.24688720e+00 9.44694404e+00 1.07585518e+01 | 1.24688720e+00 9.44694404e+00 1.07585518e+01 4 1.32961797e+00 -1.00212908e+01 -1.05333143e+01 | 1.32961797e+00 -1.00212908e+01 -1.05333143e+01 5 -1.01848634e+00 6.40817184e-01 1.47492870e+00 | -1.01848634e+00 6.40817184e-01 1.47492870e+00 6 -1.55801883e+00 -6.64704591e-02 -1.70016617e+00 | -1.55801883e+00 -6.64704591e-02 -1.70016617e+00 7 1.24688720e+00 9.44694404e+00 1.07585518e+01 | 1.24688720e+00 9.44694404e+00 1.07585518e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = FFT (Configuration in file "config-Be-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.50191972474 2^p V(r_1,...,r_N) = -8.50191972474 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.57925848e+00 1.79775308e+00 1.15353426e-01 | 1.57925848e+00 1.79775308e+00 1.15353426e-01 1 -1.65378512e+00 7.07497959e-01 -1.80584362e+00 | -1.65378512e+00 7.07497959e-01 -1.80584362e+00 2 -1.59289133e+00 -8.78231721e-01 1.80039576e+00 | -1.59289133e+00 -8.78231721e-01 1.80039576e+00 3 1.66741797e+00 -1.62701932e+00 -1.09905570e-01 | 1.66741797e+00 -1.62701932e+00 -1.09905570e-01 4 1.57925848e+00 1.79775308e+00 1.15353426e-01 | 1.57925848e+00 1.79775308e+00 1.15353426e-01 5 -1.65378512e+00 7.07497959e-01 -1.80584362e+00 | -1.65378512e+00 7.07497959e-01 -1.80584362e+00 6 -1.59289133e+00 -8.78231721e-01 1.80039576e+00 | -1.59289133e+00 -8.78231721e-01 1.80039576e+00 7 1.66741797e+00 -1.62701932e+00 -1.09905570e-01 | 1.66741797e+00 -1.62701932e+00 -1.09905570e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh, PBC = TTT (Configuration in file "config-Bh-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 175134416.455 2^p V(r_1,...,r_N) = 175134416.455 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.13372225e+07 -7.00597713e+07 -6.32137230e+07 | -7.13372225e+07 -7.00597713e+07 -6.32137230e+07 1 1.16917218e+08 4.87934116e+07 -4.34532494e+07 | 1.16917218e+08 4.87934116e+07 -4.34532494e+07 2 8.47240615e+07 -8.18854117e+06 3.02517099e+07 | 8.47240615e+07 -8.18854117e+06 3.02517099e+07 3 -1.30304057e+08 2.94549009e+07 7.64152626e+07 | -1.30304057e+08 2.94549009e+07 7.64152626e+07 4 -7.13372225e+07 -7.00597713e+07 -6.32137230e+07 | -7.13372225e+07 -7.00597713e+07 -6.32137230e+07 5 1.16917218e+08 4.87934116e+07 -4.34532494e+07 | 1.16917218e+08 4.87934116e+07 -4.34532494e+07 6 8.47240615e+07 -8.18854117e+06 3.02517099e+07 | 8.47240615e+07 -8.18854117e+06 3.02517099e+07 7 -1.30304057e+08 2.94549009e+07 7.64152626e+07 | -1.30304057e+08 2.94549009e+07 7.64152626e+07 8 -7.13372225e+07 -7.00597713e+07 -6.32137230e+07 | -7.13372225e+07 -7.00597713e+07 -6.32137230e+07 9 1.16917218e+08 4.87934116e+07 -4.34532494e+07 | 1.16917218e+08 4.87934116e+07 -4.34532494e+07 10 8.47240615e+07 -8.18854117e+06 3.02517099e+07 | 8.47240615e+07 -8.18854117e+06 3.02517099e+07 11 -1.30304057e+08 2.94549009e+07 7.64152626e+07 | -1.30304057e+08 2.94549009e+07 7.64152626e+07 12 -7.13372225e+07 -7.00597713e+07 -6.32137230e+07 | -7.13372225e+07 -7.00597713e+07 -6.32137230e+07 13 1.16917218e+08 4.87934116e+07 -4.34532494e+07 | 1.16917218e+08 4.87934116e+07 -4.34532494e+07 14 8.47240615e+07 -8.18854117e+06 3.02517099e+07 | 8.47240615e+07 -8.18854117e+06 3.02517099e+07 15 -1.30304057e+08 2.94549009e+07 7.64152626e+07 | -1.30304057e+08 2.94549009e+07 7.64152626e+07 16 -7.13372225e+07 -7.00597713e+07 -6.32137230e+07 | -7.13372225e+07 -7.00597713e+07 -6.32137230e+07 17 1.16917218e+08 4.87934116e+07 -4.34532494e+07 | 1.16917218e+08 4.87934116e+07 -4.34532494e+07 18 8.47240615e+07 -8.18854117e+06 3.02517099e+07 | 8.47240615e+07 -8.18854117e+06 3.02517099e+07 19 -1.30304057e+08 2.94549009e+07 7.64152626e+07 | -1.30304057e+08 2.94549009e+07 7.64152626e+07 20 -7.13372225e+07 -7.00597713e+07 -6.32137230e+07 | -7.13372225e+07 -7.00597713e+07 -6.32137230e+07 21 1.16917218e+08 4.87934116e+07 -4.34532494e+07 | 1.16917218e+08 4.87934116e+07 -4.34532494e+07 22 8.47240615e+07 -8.18854117e+06 3.02517099e+07 | 8.47240615e+07 -8.18854117e+06 3.02517099e+07 23 -1.30304057e+08 2.94549009e+07 7.64152626e+07 | -1.30304057e+08 2.94549009e+07 7.64152626e+07 24 -7.13372225e+07 -7.00597713e+07 -6.32137230e+07 | -7.13372225e+07 -7.00597713e+07 -6.32137230e+07 25 1.16917218e+08 4.87934116e+07 -4.34532494e+07 | 1.16917218e+08 4.87934116e+07 -4.34532494e+07 26 8.47240615e+07 -8.18854117e+06 3.02517099e+07 | 8.47240615e+07 -8.18854117e+06 3.02517099e+07 27 -1.30304057e+08 2.94549009e+07 7.64152626e+07 | -1.30304057e+08 2.94549009e+07 7.64152626e+07 28 -7.13372225e+07 -7.00597713e+07 -6.32137230e+07 | -7.13372225e+07 -7.00597713e+07 -6.32137230e+07 29 1.16917218e+08 4.87934116e+07 -4.34532494e+07 | 1.16917218e+08 4.87934116e+07 -4.34532494e+07 30 8.47240615e+07 -8.18854117e+06 3.02517099e+07 | 8.47240615e+07 -8.18854117e+06 3.02517099e+07 31 -1.30304057e+08 2.94549009e+07 7.64152626e+07 | -1.30304057e+08 2.94549009e+07 7.64152626e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh, PBC = TTF (Configuration in file "config-Bh-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4685.85937481 2^p V(r_1,...,r_N) = 4685.85937481 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.62613956e+03 2.45187536e+02 -1.95913981e+03 | 1.62613956e+03 2.45187536e+02 -1.95913981e+03 1 -9.17962575e+02 1.31884043e+02 -8.81377277e+02 | -9.17962575e+02 1.31884043e+02 -8.81377277e+02 2 -1.10699763e+03 1.05319687e+03 1.75437080e+03 | -1.10699763e+03 1.05319687e+03 1.75437080e+03 3 3.98820646e+02 -1.43026845e+03 1.08614629e+03 | 3.98820646e+02 -1.43026845e+03 1.08614629e+03 4 1.62613956e+03 2.45187536e+02 -1.95913981e+03 | 1.62613956e+03 2.45187536e+02 -1.95913981e+03 5 -9.17962575e+02 1.31884043e+02 -8.81377277e+02 | -9.17962575e+02 1.31884043e+02 -8.81377277e+02 6 -1.10699763e+03 1.05319687e+03 1.75437080e+03 | -1.10699763e+03 1.05319687e+03 1.75437080e+03 7 3.98820646e+02 -1.43026845e+03 1.08614629e+03 | 3.98820646e+02 -1.43026845e+03 1.08614629e+03 8 1.62613956e+03 2.45187536e+02 -1.95913981e+03 | 1.62613956e+03 2.45187536e+02 -1.95913981e+03 9 -9.17962575e+02 1.31884043e+02 -8.81377277e+02 | -9.17962575e+02 1.31884043e+02 -8.81377277e+02 10 -1.10699763e+03 1.05319687e+03 1.75437080e+03 | -1.10699763e+03 1.05319687e+03 1.75437080e+03 11 3.98820646e+02 -1.43026845e+03 1.08614629e+03 | 3.98820646e+02 -1.43026845e+03 1.08614629e+03 12 1.62613956e+03 2.45187536e+02 -1.95913981e+03 | 1.62613956e+03 2.45187536e+02 -1.95913981e+03 13 -9.17962575e+02 1.31884043e+02 -8.81377277e+02 | -9.17962575e+02 1.31884043e+02 -8.81377277e+02 14 -1.10699763e+03 1.05319687e+03 1.75437080e+03 | -1.10699763e+03 1.05319687e+03 1.75437080e+03 15 3.98820646e+02 -1.43026845e+03 1.08614629e+03 | 3.98820646e+02 -1.43026845e+03 1.08614629e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh, PBC = TFT (Configuration in file "config-Bh-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6781.62333597 2^p V(r_1,...,r_N) = 6781.62333597 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.22584687e+03 -9.58063142e+02 1.53032015e+03 | -1.22584687e+03 -9.58063142e+02 1.53032015e+03 1 3.71217860e+03 1.25060871e+03 -4.36496961e+03 | 3.71217860e+03 1.25060871e+03 -4.36496961e+03 2 1.29783039e+03 -1.31625251e+03 -8.99559533e+02 | 1.29783039e+03 -1.31625251e+03 -8.99559533e+02 3 -3.78416213e+03 1.02370695e+03 3.73420899e+03 | -3.78416213e+03 1.02370695e+03 3.73420899e+03 4 -1.22584687e+03 -9.58063142e+02 1.53032015e+03 | -1.22584687e+03 -9.58063142e+02 1.53032015e+03 5 3.71217860e+03 1.25060871e+03 -4.36496961e+03 | 3.71217860e+03 1.25060871e+03 -4.36496961e+03 6 1.29783039e+03 -1.31625251e+03 -8.99559533e+02 | 1.29783039e+03 -1.31625251e+03 -8.99559533e+02 7 -3.78416213e+03 1.02370695e+03 3.73420899e+03 | -3.78416213e+03 1.02370695e+03 3.73420899e+03 8 -1.22584687e+03 -9.58063142e+02 1.53032015e+03 | -1.22584687e+03 -9.58063142e+02 1.53032015e+03 9 3.71217860e+03 1.25060871e+03 -4.36496961e+03 | 3.71217860e+03 1.25060871e+03 -4.36496961e+03 10 1.29783039e+03 -1.31625251e+03 -8.99559533e+02 | 1.29783039e+03 -1.31625251e+03 -8.99559533e+02 11 -3.78416213e+03 1.02370695e+03 3.73420899e+03 | -3.78416213e+03 1.02370695e+03 3.73420899e+03 12 -1.22584687e+03 -9.58063142e+02 1.53032015e+03 | -1.22584687e+03 -9.58063142e+02 1.53032015e+03 13 3.71217860e+03 1.25060871e+03 -4.36496961e+03 | 3.71217860e+03 1.25060871e+03 -4.36496961e+03 14 1.29783039e+03 -1.31625251e+03 -8.99559533e+02 | 1.29783039e+03 -1.31625251e+03 -8.99559533e+02 15 -3.78416213e+03 1.02370695e+03 3.73420899e+03 | -3.78416213e+03 1.02370695e+03 3.73420899e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh, PBC = TFF (Configuration in file "config-Bh-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3828.03148827 2^p V(r_1,...,r_N) = 3828.03148827 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.57634763e+02 -9.57029384e+02 -3.08322244e+03 | -6.57634763e+02 -9.57029384e+02 -3.08322244e+03 1 -2.74655381e+03 7.55841455e+02 -4.97343550e+03 | -2.74655381e+03 7.55841455e+02 -4.97343550e+03 2 6.94927404e+02 -6.10004955e+02 3.24036095e+03 | 6.94927404e+02 -6.10004955e+02 3.24036095e+03 3 2.70926117e+03 8.11192885e+02 4.81629699e+03 | 2.70926117e+03 8.11192885e+02 4.81629699e+03 4 -6.57634763e+02 -9.57029384e+02 -3.08322244e+03 | -6.57634763e+02 -9.57029384e+02 -3.08322244e+03 5 -2.74655381e+03 7.55841455e+02 -4.97343550e+03 | -2.74655381e+03 7.55841455e+02 -4.97343550e+03 6 6.94927404e+02 -6.10004955e+02 3.24036095e+03 | 6.94927404e+02 -6.10004955e+02 3.24036095e+03 7 2.70926117e+03 8.11192885e+02 4.81629699e+03 | 2.70926117e+03 8.11192885e+02 4.81629699e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh, PBC = FTT (Configuration in file "config-Bh-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14169.6042822 2^p V(r_1,...,r_N) = 14169.6042822 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.31197396e+03 2.71205311e+03 -2.94303324e+03 | -2.31197396e+03 2.71205311e+03 -2.94303324e+03 1 1.54603185e+03 -8.26361441e+03 7.47208188e+03 | 1.54603185e+03 -8.26361441e+03 7.47208188e+03 2 4.08910337e+03 7.95461739e+03 -7.47452395e+03 | 4.08910337e+03 7.95461739e+03 -7.47452395e+03 3 -3.32316126e+03 -2.40305609e+03 2.94547531e+03 | -3.32316126e+03 -2.40305609e+03 2.94547531e+03 4 -2.31197396e+03 2.71205311e+03 -2.94303324e+03 | -2.31197396e+03 2.71205311e+03 -2.94303324e+03 5 1.54603185e+03 -8.26361441e+03 7.47208188e+03 | 1.54603185e+03 -8.26361441e+03 7.47208188e+03 6 4.08910337e+03 7.95461739e+03 -7.47452395e+03 | 4.08910337e+03 7.95461739e+03 -7.47452395e+03 7 -3.32316126e+03 -2.40305609e+03 2.94547531e+03 | -3.32316126e+03 -2.40305609e+03 2.94547531e+03 8 -2.31197396e+03 2.71205311e+03 -2.94303324e+03 | -2.31197396e+03 2.71205311e+03 -2.94303324e+03 9 1.54603185e+03 -8.26361441e+03 7.47208188e+03 | 1.54603185e+03 -8.26361441e+03 7.47208188e+03 10 4.08910337e+03 7.95461739e+03 -7.47452395e+03 | 4.08910337e+03 7.95461739e+03 -7.47452395e+03 11 -3.32316126e+03 -2.40305609e+03 2.94547531e+03 | -3.32316126e+03 -2.40305609e+03 2.94547531e+03 12 -2.31197396e+03 2.71205311e+03 -2.94303324e+03 | -2.31197396e+03 2.71205311e+03 -2.94303324e+03 13 1.54603185e+03 -8.26361441e+03 7.47208188e+03 | 1.54603185e+03 -8.26361441e+03 7.47208188e+03 14 4.08910337e+03 7.95461739e+03 -7.47452395e+03 | 4.08910337e+03 7.95461739e+03 -7.47452395e+03 15 -3.32316126e+03 -2.40305609e+03 2.94547531e+03 | -3.32316126e+03 -2.40305609e+03 2.94547531e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh, PBC = FTF (Configuration in file "config-Bh-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2063.00815017 2^p V(r_1,...,r_N) = 2063.00815017 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.79435721e+02 -9.56696852e+02 -2.26339097e+03 | -7.79435721e+02 -9.56696852e+02 -2.26339097e+03 1 1.08431277e+03 1.40849906e+03 -2.00919285e+03 | 1.08431277e+03 1.40849906e+03 -2.00919285e+03 2 8.07183573e+02 -1.61743947e+03 2.78804575e+03 | 8.07183573e+02 -1.61743947e+03 2.78804575e+03 3 -1.11206062e+03 1.16563726e+03 1.48453807e+03 | -1.11206062e+03 1.16563726e+03 1.48453807e+03 4 -7.79435721e+02 -9.56696852e+02 -2.26339097e+03 | -7.79435721e+02 -9.56696852e+02 -2.26339097e+03 5 1.08431277e+03 1.40849906e+03 -2.00919285e+03 | 1.08431277e+03 1.40849906e+03 -2.00919285e+03 6 8.07183573e+02 -1.61743947e+03 2.78804575e+03 | 8.07183573e+02 -1.61743947e+03 2.78804575e+03 7 -1.11206062e+03 1.16563726e+03 1.48453807e+03 | -1.11206062e+03 1.16563726e+03 1.48453807e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh, PBC = FFT (Configuration in file "config-Bh-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4556.17073704 2^p V(r_1,...,r_N) = 4556.17073704 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.23466370e+03 -8.54834371e+03 7.18016915e+03 | -1.23466370e+03 -8.54834371e+03 7.18016915e+03 1 1.46895922e+03 2.82946642e+03 -1.25650709e+03 | 1.46895922e+03 2.82946642e+03 -1.25650709e+03 2 8.63567134e+02 -2.35840946e+03 1.10413658e+03 | 8.63567134e+02 -2.35840946e+03 1.10413658e+03 3 -1.09786265e+03 8.07728675e+03 -7.02779863e+03 | -1.09786265e+03 8.07728675e+03 -7.02779863e+03 4 -1.23466370e+03 -8.54834371e+03 7.18016915e+03 | -1.23466370e+03 -8.54834371e+03 7.18016915e+03 5 1.46895922e+03 2.82946642e+03 -1.25650709e+03 | 1.46895922e+03 2.82946642e+03 -1.25650709e+03 6 8.63567134e+02 -2.35840946e+03 1.10413658e+03 | 8.63567134e+02 -2.35840946e+03 1.10413658e+03 7 -1.09786265e+03 8.07728675e+03 -7.02779863e+03 | -1.09786265e+03 8.07728675e+03 -7.02779863e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi, PBC = TTT (Configuration in file "config-Bi-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 364704847.109 2^p V(r_1,...,r_N) = 364704847.109 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.21582056e+07 -1.25586111e+08 -2.03099382e+08 | -8.21582056e+07 -1.25586111e+08 -2.03099382e+08 1 3.61638141e+08 6.14816242e+07 -2.32404257e+08 | 3.61638141e+08 6.14816242e+07 -2.32404257e+08 2 9.12065325e+06 -1.71355524e+07 7.04978825e+06 | 9.12065325e+06 -1.71355524e+07 7.04978825e+06 3 -2.88600589e+08 8.12400388e+07 4.28453851e+08 | -2.88600589e+08 8.12400388e+07 4.28453851e+08 4 -8.21582056e+07 -1.25586111e+08 -2.03099382e+08 | -8.21582056e+07 -1.25586111e+08 -2.03099382e+08 5 3.61638141e+08 6.14816242e+07 -2.32404257e+08 | 3.61638141e+08 6.14816242e+07 -2.32404257e+08 6 9.12065325e+06 -1.71355524e+07 7.04978825e+06 | 9.12065325e+06 -1.71355524e+07 7.04978825e+06 7 -2.88600589e+08 8.12400388e+07 4.28453851e+08 | -2.88600589e+08 8.12400388e+07 4.28453851e+08 8 -8.21582056e+07 -1.25586111e+08 -2.03099382e+08 | -8.21582056e+07 -1.25586111e+08 -2.03099382e+08 9 3.61638141e+08 6.14816242e+07 -2.32404257e+08 | 3.61638141e+08 6.14816242e+07 -2.32404257e+08 10 9.12065325e+06 -1.71355524e+07 7.04978825e+06 | 9.12065325e+06 -1.71355524e+07 7.04978825e+06 11 -2.88600589e+08 8.12400388e+07 4.28453851e+08 | -2.88600589e+08 8.12400388e+07 4.28453851e+08 12 -8.21582056e+07 -1.25586111e+08 -2.03099382e+08 | -8.21582056e+07 -1.25586111e+08 -2.03099382e+08 13 3.61638141e+08 6.14816242e+07 -2.32404257e+08 | 3.61638141e+08 6.14816242e+07 -2.32404257e+08 14 9.12065325e+06 -1.71355524e+07 7.04978825e+06 | 9.12065325e+06 -1.71355524e+07 7.04978825e+06 15 -2.88600589e+08 8.12400388e+07 4.28453851e+08 | -2.88600589e+08 8.12400388e+07 4.28453851e+08 16 -8.21582056e+07 -1.25586111e+08 -2.03099382e+08 | -8.21582056e+07 -1.25586111e+08 -2.03099382e+08 17 3.61638141e+08 6.14816242e+07 -2.32404257e+08 | 3.61638141e+08 6.14816242e+07 -2.32404257e+08 18 9.12065325e+06 -1.71355524e+07 7.04978825e+06 | 9.12065325e+06 -1.71355524e+07 7.04978825e+06 19 -2.88600589e+08 8.12400388e+07 4.28453851e+08 | -2.88600589e+08 8.12400388e+07 4.28453851e+08 20 -8.21582056e+07 -1.25586111e+08 -2.03099382e+08 | -8.21582056e+07 -1.25586111e+08 -2.03099382e+08 21 3.61638141e+08 6.14816242e+07 -2.32404257e+08 | 3.61638141e+08 6.14816242e+07 -2.32404257e+08 22 9.12065325e+06 -1.71355524e+07 7.04978825e+06 | 9.12065325e+06 -1.71355524e+07 7.04978825e+06 23 -2.88600589e+08 8.12400388e+07 4.28453851e+08 | -2.88600589e+08 8.12400388e+07 4.28453851e+08 24 -8.21582056e+07 -1.25586111e+08 -2.03099382e+08 | -8.21582056e+07 -1.25586111e+08 -2.03099382e+08 25 3.61638141e+08 6.14816242e+07 -2.32404257e+08 | 3.61638141e+08 6.14816242e+07 -2.32404257e+08 26 9.12065325e+06 -1.71355524e+07 7.04978825e+06 | 9.12065325e+06 -1.71355524e+07 7.04978825e+06 27 -2.88600589e+08 8.12400388e+07 4.28453851e+08 | -2.88600589e+08 8.12400388e+07 4.28453851e+08 28 -8.21582056e+07 -1.25586111e+08 -2.03099382e+08 | -8.21582056e+07 -1.25586111e+08 -2.03099382e+08 29 3.61638141e+08 6.14816242e+07 -2.32404257e+08 | 3.61638141e+08 6.14816242e+07 -2.32404257e+08 30 9.12065325e+06 -1.71355524e+07 7.04978825e+06 | 9.12065325e+06 -1.71355524e+07 7.04978825e+06 31 -2.88600589e+08 8.12400388e+07 4.28453851e+08 | -2.88600589e+08 8.12400388e+07 4.28453851e+08 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi, PBC = TTF (Configuration in file "config-Bi-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18385.908223 2^p V(r_1,...,r_N) = 18385.908223 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.28137825e+03 -1.47130464e+03 -7.71191102e+03 | 6.28137825e+03 -1.47130464e+03 -7.71191102e+03 1 -8.53291674e+02 3.86896350e+03 -6.68115690e+03 | -8.53291674e+02 3.86896350e+03 -6.68115690e+03 2 -3.84025012e+03 -7.01312514e+03 1.04242165e+04 | -3.84025012e+03 -7.01312514e+03 1.04242165e+04 3 -1.58783645e+03 4.61546628e+03 3.96885145e+03 | -1.58783645e+03 4.61546628e+03 3.96885145e+03 4 6.28137825e+03 -1.47130464e+03 -7.71191102e+03 | 6.28137825e+03 -1.47130464e+03 -7.71191102e+03 5 -8.53291674e+02 3.86896350e+03 -6.68115690e+03 | -8.53291674e+02 3.86896350e+03 -6.68115690e+03 6 -3.84025012e+03 -7.01312514e+03 1.04242165e+04 | -3.84025012e+03 -7.01312514e+03 1.04242165e+04 7 -1.58783645e+03 4.61546628e+03 3.96885145e+03 | -1.58783645e+03 4.61546628e+03 3.96885145e+03 8 6.28137825e+03 -1.47130464e+03 -7.71191102e+03 | 6.28137825e+03 -1.47130464e+03 -7.71191102e+03 9 -8.53291674e+02 3.86896350e+03 -6.68115690e+03 | -8.53291674e+02 3.86896350e+03 -6.68115690e+03 10 -3.84025012e+03 -7.01312514e+03 1.04242165e+04 | -3.84025012e+03 -7.01312514e+03 1.04242165e+04 11 -1.58783645e+03 4.61546628e+03 3.96885145e+03 | -1.58783645e+03 4.61546628e+03 3.96885145e+03 12 6.28137825e+03 -1.47130464e+03 -7.71191102e+03 | 6.28137825e+03 -1.47130464e+03 -7.71191102e+03 13 -8.53291674e+02 3.86896350e+03 -6.68115690e+03 | -8.53291674e+02 3.86896350e+03 -6.68115690e+03 14 -3.84025012e+03 -7.01312514e+03 1.04242165e+04 | -3.84025012e+03 -7.01312514e+03 1.04242165e+04 15 -1.58783645e+03 4.61546628e+03 3.96885145e+03 | -1.58783645e+03 4.61546628e+03 3.96885145e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi, PBC = TFT (Configuration in file "config-Bi-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9004.82450536 2^p V(r_1,...,r_N) = 9004.82450536 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.42070148e+02 -3.55069517e+03 1.66533242e+03 | 8.42070148e+02 -3.55069517e+03 1.66533242e+03 1 -4.01869407e+03 1.59365290e+03 4.32121552e+03 | -4.01869407e+03 1.59365290e+03 4.32121552e+03 2 -6.34138427e+02 -9.70322969e+02 6.52283166e+02 | -6.34138427e+02 -9.70322969e+02 6.52283166e+02 3 3.81076234e+03 2.92736523e+03 -6.63883111e+03 | 3.81076234e+03 2.92736523e+03 -6.63883111e+03 4 8.42070148e+02 -3.55069517e+03 1.66533242e+03 | 8.42070148e+02 -3.55069517e+03 1.66533242e+03 5 -4.01869407e+03 1.59365290e+03 4.32121552e+03 | -4.01869407e+03 1.59365290e+03 4.32121552e+03 6 -6.34138427e+02 -9.70322969e+02 6.52283166e+02 | -6.34138427e+02 -9.70322969e+02 6.52283166e+02 7 3.81076234e+03 2.92736523e+03 -6.63883111e+03 | 3.81076234e+03 2.92736523e+03 -6.63883111e+03 8 8.42070148e+02 -3.55069517e+03 1.66533242e+03 | 8.42070148e+02 -3.55069517e+03 1.66533242e+03 9 -4.01869407e+03 1.59365290e+03 4.32121552e+03 | -4.01869407e+03 1.59365290e+03 4.32121552e+03 10 -6.34138427e+02 -9.70322969e+02 6.52283166e+02 | -6.34138427e+02 -9.70322969e+02 6.52283166e+02 11 3.81076234e+03 2.92736523e+03 -6.63883111e+03 | 3.81076234e+03 2.92736523e+03 -6.63883111e+03 12 8.42070148e+02 -3.55069517e+03 1.66533242e+03 | 8.42070148e+02 -3.55069517e+03 1.66533242e+03 13 -4.01869407e+03 1.59365290e+03 4.32121552e+03 | -4.01869407e+03 1.59365290e+03 4.32121552e+03 14 -6.34138427e+02 -9.70322969e+02 6.52283166e+02 | -6.34138427e+02 -9.70322969e+02 6.52283166e+02 15 3.81076234e+03 2.92736523e+03 -6.63883111e+03 | 3.81076234e+03 2.92736523e+03 -6.63883111e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi, PBC = TFF (Configuration in file "config-Bi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 817.161168697 2^p V(r_1,...,r_N) = 817.161168697 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.46774465e+02 -1.05474091e+03 -7.81470994e+02 | -7.46774465e+02 -1.05474091e+03 -7.81470994e+02 1 5.78545912e+02 8.53707180e+02 -2.95816228e+02 | 5.78545912e+02 8.53707180e+02 -2.95816228e+02 2 3.13067024e+02 -4.51351292e+02 5.17813233e+02 | 3.13067024e+02 -4.51351292e+02 5.17813233e+02 3 -1.44838471e+02 6.52385018e+02 5.59473989e+02 | -1.44838471e+02 6.52385018e+02 5.59473989e+02 4 -7.46774465e+02 -1.05474091e+03 -7.81470994e+02 | -7.46774465e+02 -1.05474091e+03 -7.81470994e+02 5 5.78545912e+02 8.53707180e+02 -2.95816228e+02 | 5.78545912e+02 8.53707180e+02 -2.95816228e+02 6 3.13067024e+02 -4.51351292e+02 5.17813233e+02 | 3.13067024e+02 -4.51351292e+02 5.17813233e+02 7 -1.44838471e+02 6.52385018e+02 5.59473989e+02 | -1.44838471e+02 6.52385018e+02 5.59473989e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi, PBC = FTT (Configuration in file "config-Bi-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14684.1597327 2^p V(r_1,...,r_N) = 14684.1597327 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.13436479e+04 8.81895682e+03 -3.40010388e+03 | -1.13436479e+04 8.81895682e+03 -3.40010388e+03 1 9.19498153e+03 -9.94662731e+03 -2.84510098e+03 | 9.19498153e+03 -9.94662731e+03 -2.84510098e+03 2 3.70601023e+03 3.33661547e+03 5.29390763e+03 | 3.70601023e+03 3.33661547e+03 5.29390763e+03 3 -1.55734385e+03 -2.20894498e+03 9.51297229e+02 | -1.55734385e+03 -2.20894498e+03 9.51297229e+02 4 -1.13436479e+04 8.81895682e+03 -3.40010388e+03 | -1.13436479e+04 8.81895682e+03 -3.40010388e+03 5 9.19498153e+03 -9.94662731e+03 -2.84510098e+03 | 9.19498153e+03 -9.94662731e+03 -2.84510098e+03 6 3.70601023e+03 3.33661547e+03 5.29390763e+03 | 3.70601023e+03 3.33661547e+03 5.29390763e+03 7 -1.55734385e+03 -2.20894498e+03 9.51297229e+02 | -1.55734385e+03 -2.20894498e+03 9.51297229e+02 8 -1.13436479e+04 8.81895682e+03 -3.40010388e+03 | -1.13436479e+04 8.81895682e+03 -3.40010388e+03 9 9.19498153e+03 -9.94662731e+03 -2.84510098e+03 | 9.19498153e+03 -9.94662731e+03 -2.84510098e+03 10 3.70601023e+03 3.33661547e+03 5.29390763e+03 | 3.70601023e+03 3.33661547e+03 5.29390763e+03 11 -1.55734385e+03 -2.20894498e+03 9.51297229e+02 | -1.55734385e+03 -2.20894498e+03 9.51297229e+02 12 -1.13436479e+04 8.81895682e+03 -3.40010388e+03 | -1.13436479e+04 8.81895682e+03 -3.40010388e+03 13 9.19498153e+03 -9.94662731e+03 -2.84510098e+03 | 9.19498153e+03 -9.94662731e+03 -2.84510098e+03 14 3.70601023e+03 3.33661547e+03 5.29390763e+03 | 3.70601023e+03 3.33661547e+03 5.29390763e+03 15 -1.55734385e+03 -2.20894498e+03 9.51297229e+02 | -1.55734385e+03 -2.20894498e+03 9.51297229e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi, PBC = FTF (Configuration in file "config-Bi-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2823.60550792 2^p V(r_1,...,r_N) = 2823.60550792 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.11845141e+03 8.12810893e+02 -1.55777645e+03 | -1.11845141e+03 8.12810893e+02 -1.55777645e+03 1 7.53941395e+02 -4.20389946e+03 -4.36899798e+03 | 7.53941395e+02 -4.20389946e+03 -4.36899798e+03 2 8.90359109e+02 3.50692735e+03 4.42634061e+03 | 8.90359109e+02 3.50692735e+03 4.42634061e+03 3 -5.25849090e+02 -1.15838790e+02 1.50043382e+03 | -5.25849090e+02 -1.15838790e+02 1.50043382e+03 4 -1.11845141e+03 8.12810893e+02 -1.55777645e+03 | -1.11845141e+03 8.12810893e+02 -1.55777645e+03 5 7.53941395e+02 -4.20389946e+03 -4.36899798e+03 | 7.53941395e+02 -4.20389946e+03 -4.36899798e+03 6 8.90359109e+02 3.50692735e+03 4.42634061e+03 | 8.90359109e+02 3.50692735e+03 4.42634061e+03 7 -5.25849090e+02 -1.15838790e+02 1.50043382e+03 | -5.25849090e+02 -1.15838790e+02 1.50043382e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi, PBC = FFT (Configuration in file "config-Bi-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13985.8380975 2^p V(r_1,...,r_N) = 13985.8380975 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.89325332e+04 -7.65014801e+03 -1.49606981e+04 | -1.89325332e+04 -7.65014801e+03 -1.49606981e+04 1 1.44300213e+04 9.31614238e+03 -1.08047102e+04 | 1.44300213e+04 9.31614238e+03 -1.08047102e+04 2 1.49889234e+04 -6.65872652e+03 1.41117641e+04 | 1.49889234e+04 -6.65872652e+03 1.41117641e+04 3 -1.04864115e+04 4.99273215e+03 1.16536442e+04 | -1.04864115e+04 4.99273215e+03 1.16536442e+04 4 -1.89325332e+04 -7.65014801e+03 -1.49606981e+04 | -1.89325332e+04 -7.65014801e+03 -1.49606981e+04 5 1.44300213e+04 9.31614238e+03 -1.08047102e+04 | 1.44300213e+04 9.31614238e+03 -1.08047102e+04 6 1.49889234e+04 -6.65872652e+03 1.41117641e+04 | 1.49889234e+04 -6.65872652e+03 1.41117641e+04 7 -1.04864115e+04 4.99273215e+03 1.16536442e+04 | -1.04864115e+04 4.99273215e+03 1.16536442e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk, PBC = TTT (Configuration in file "config-Bk-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 164418928.811 2^p V(r_1,...,r_N) = 164418928.811 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.28416561e+07 -2.86771067e+07 -2.51521666e+07 | -2.28416561e+07 -2.86771067e+07 -2.51521666e+07 1 1.19844458e+08 7.51502954e+07 -1.24160537e+08 | 1.19844458e+08 7.51502954e+07 -1.24160537e+08 2 4.16259160e+07 -1.79110059e+07 3.11513990e+07 | 4.16259160e+07 -1.79110059e+07 3.11513990e+07 3 -1.38628718e+08 -2.85621827e+07 1.18161304e+08 | -1.38628718e+08 -2.85621827e+07 1.18161304e+08 4 -2.28416561e+07 -2.86771067e+07 -2.51521666e+07 | -2.28416561e+07 -2.86771067e+07 -2.51521666e+07 5 1.19844458e+08 7.51502954e+07 -1.24160537e+08 | 1.19844458e+08 7.51502954e+07 -1.24160537e+08 6 4.16259160e+07 -1.79110059e+07 3.11513990e+07 | 4.16259160e+07 -1.79110059e+07 3.11513990e+07 7 -1.38628718e+08 -2.85621827e+07 1.18161304e+08 | -1.38628718e+08 -2.85621827e+07 1.18161304e+08 8 -2.28416561e+07 -2.86771067e+07 -2.51521666e+07 | -2.28416561e+07 -2.86771067e+07 -2.51521666e+07 9 1.19844458e+08 7.51502954e+07 -1.24160537e+08 | 1.19844458e+08 7.51502954e+07 -1.24160537e+08 10 4.16259160e+07 -1.79110059e+07 3.11513990e+07 | 4.16259160e+07 -1.79110059e+07 3.11513990e+07 11 -1.38628718e+08 -2.85621827e+07 1.18161304e+08 | -1.38628718e+08 -2.85621827e+07 1.18161304e+08 12 -2.28416561e+07 -2.86771067e+07 -2.51521666e+07 | -2.28416561e+07 -2.86771067e+07 -2.51521666e+07 13 1.19844458e+08 7.51502954e+07 -1.24160537e+08 | 1.19844458e+08 7.51502954e+07 -1.24160537e+08 14 4.16259160e+07 -1.79110059e+07 3.11513990e+07 | 4.16259160e+07 -1.79110059e+07 3.11513990e+07 15 -1.38628718e+08 -2.85621827e+07 1.18161304e+08 | -1.38628718e+08 -2.85621827e+07 1.18161304e+08 16 -2.28416561e+07 -2.86771067e+07 -2.51521666e+07 | -2.28416561e+07 -2.86771067e+07 -2.51521666e+07 17 1.19844458e+08 7.51502954e+07 -1.24160537e+08 | 1.19844458e+08 7.51502954e+07 -1.24160537e+08 18 4.16259160e+07 -1.79110059e+07 3.11513990e+07 | 4.16259160e+07 -1.79110059e+07 3.11513990e+07 19 -1.38628718e+08 -2.85621827e+07 1.18161304e+08 | -1.38628718e+08 -2.85621827e+07 1.18161304e+08 20 -2.28416561e+07 -2.86771067e+07 -2.51521666e+07 | -2.28416561e+07 -2.86771067e+07 -2.51521666e+07 21 1.19844458e+08 7.51502954e+07 -1.24160537e+08 | 1.19844458e+08 7.51502954e+07 -1.24160537e+08 22 4.16259160e+07 -1.79110059e+07 3.11513990e+07 | 4.16259160e+07 -1.79110059e+07 3.11513990e+07 23 -1.38628718e+08 -2.85621827e+07 1.18161304e+08 | -1.38628718e+08 -2.85621827e+07 1.18161304e+08 24 -2.28416561e+07 -2.86771067e+07 -2.51521666e+07 | -2.28416561e+07 -2.86771067e+07 -2.51521666e+07 25 1.19844458e+08 7.51502954e+07 -1.24160537e+08 | 1.19844458e+08 7.51502954e+07 -1.24160537e+08 26 4.16259160e+07 -1.79110059e+07 3.11513990e+07 | 4.16259160e+07 -1.79110059e+07 3.11513990e+07 27 -1.38628718e+08 -2.85621827e+07 1.18161304e+08 | -1.38628718e+08 -2.85621827e+07 1.18161304e+08 28 -2.28416561e+07 -2.86771067e+07 -2.51521666e+07 | -2.28416561e+07 -2.86771067e+07 -2.51521666e+07 29 1.19844458e+08 7.51502954e+07 -1.24160537e+08 | 1.19844458e+08 7.51502954e+07 -1.24160537e+08 30 4.16259160e+07 -1.79110059e+07 3.11513990e+07 | 4.16259160e+07 -1.79110059e+07 3.11513990e+07 31 -1.38628718e+08 -2.85621827e+07 1.18161304e+08 | -1.38628718e+08 -2.85621827e+07 1.18161304e+08 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk, PBC = TTF (Configuration in file "config-Bk-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 43011.8271919 2^p V(r_1,...,r_N) = 43011.8271919 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.33447716e+04 -2.78595013e+04 -7.20596238e+03 | -2.33447716e+04 -2.78595013e+04 -7.20596238e+03 1 2.38030857e+04 2.45890447e+04 -7.59389994e+03 | 2.38030857e+04 2.45890447e+04 -7.59389994e+03 2 -7.83132607e+03 -1.05580834e+04 4.94418680e+03 | -7.83132607e+03 -1.05580834e+04 4.94418680e+03 3 7.37301195e+03 1.38285401e+04 9.85567552e+03 | 7.37301195e+03 1.38285401e+04 9.85567552e+03 4 -2.33447716e+04 -2.78595013e+04 -7.20596238e+03 | -2.33447716e+04 -2.78595013e+04 -7.20596238e+03 5 2.38030857e+04 2.45890447e+04 -7.59389994e+03 | 2.38030857e+04 2.45890447e+04 -7.59389994e+03 6 -7.83132607e+03 -1.05580834e+04 4.94418680e+03 | -7.83132607e+03 -1.05580834e+04 4.94418680e+03 7 7.37301195e+03 1.38285401e+04 9.85567552e+03 | 7.37301195e+03 1.38285401e+04 9.85567552e+03 8 -2.33447716e+04 -2.78595013e+04 -7.20596238e+03 | -2.33447716e+04 -2.78595013e+04 -7.20596238e+03 9 2.38030857e+04 2.45890447e+04 -7.59389994e+03 | 2.38030857e+04 2.45890447e+04 -7.59389994e+03 10 -7.83132607e+03 -1.05580834e+04 4.94418680e+03 | -7.83132607e+03 -1.05580834e+04 4.94418680e+03 11 7.37301195e+03 1.38285401e+04 9.85567552e+03 | 7.37301195e+03 1.38285401e+04 9.85567552e+03 12 -2.33447716e+04 -2.78595013e+04 -7.20596238e+03 | -2.33447716e+04 -2.78595013e+04 -7.20596238e+03 13 2.38030857e+04 2.45890447e+04 -7.59389994e+03 | 2.38030857e+04 2.45890447e+04 -7.59389994e+03 14 -7.83132607e+03 -1.05580834e+04 4.94418680e+03 | -7.83132607e+03 -1.05580834e+04 4.94418680e+03 15 7.37301195e+03 1.38285401e+04 9.85567552e+03 | 7.37301195e+03 1.38285401e+04 9.85567552e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk, PBC = TFT (Configuration in file "config-Bk-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 23066.3734977 2^p V(r_1,...,r_N) = 23066.3734977 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.89147667e+03 -3.98091128e+03 -6.91595358e+03 | 4.89147667e+03 -3.98091128e+03 -6.91595358e+03 1 3.88810204e+03 6.34540467e+03 -9.08297424e+03 | 3.88810204e+03 6.34540467e+03 -9.08297424e+03 2 -4.25225712e+03 -6.04273568e+03 1.10974851e+04 | -4.25225712e+03 -6.04273568e+03 1.10974851e+04 3 -4.52732159e+03 3.67824229e+03 4.90144273e+03 | -4.52732159e+03 3.67824229e+03 4.90144273e+03 4 4.89147667e+03 -3.98091128e+03 -6.91595358e+03 | 4.89147667e+03 -3.98091128e+03 -6.91595358e+03 5 3.88810204e+03 6.34540467e+03 -9.08297424e+03 | 3.88810204e+03 6.34540467e+03 -9.08297424e+03 6 -4.25225712e+03 -6.04273568e+03 1.10974851e+04 | -4.25225712e+03 -6.04273568e+03 1.10974851e+04 7 -4.52732159e+03 3.67824229e+03 4.90144273e+03 | -4.52732159e+03 3.67824229e+03 4.90144273e+03 8 4.89147667e+03 -3.98091128e+03 -6.91595358e+03 | 4.89147667e+03 -3.98091128e+03 -6.91595358e+03 9 3.88810204e+03 6.34540467e+03 -9.08297424e+03 | 3.88810204e+03 6.34540467e+03 -9.08297424e+03 10 -4.25225712e+03 -6.04273568e+03 1.10974851e+04 | -4.25225712e+03 -6.04273568e+03 1.10974851e+04 11 -4.52732159e+03 3.67824229e+03 4.90144273e+03 | -4.52732159e+03 3.67824229e+03 4.90144273e+03 12 4.89147667e+03 -3.98091128e+03 -6.91595358e+03 | 4.89147667e+03 -3.98091128e+03 -6.91595358e+03 13 3.88810204e+03 6.34540467e+03 -9.08297424e+03 | 3.88810204e+03 6.34540467e+03 -9.08297424e+03 14 -4.25225712e+03 -6.04273568e+03 1.10974851e+04 | -4.25225712e+03 -6.04273568e+03 1.10974851e+04 15 -4.52732159e+03 3.67824229e+03 4.90144273e+03 | -4.52732159e+03 3.67824229e+03 4.90144273e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk, PBC = TFF (Configuration in file "config-Bk-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19298.2062525 2^p V(r_1,...,r_N) = 19298.2062525 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.41614631e+03 -7.10054221e+03 -1.19172944e+04 | -4.41614631e+03 -7.10054221e+03 -1.19172944e+04 1 -2.78100320e+03 9.66853430e+03 -1.75973029e+04 | -2.78100320e+03 9.66853430e+03 -1.75973029e+04 2 1.15934380e+04 -1.55509472e+04 1.11817270e+04 | 1.15934380e+04 -1.55509472e+04 1.11817270e+04 3 -4.39628846e+03 1.29829551e+04 1.83328703e+04 | -4.39628846e+03 1.29829551e+04 1.83328703e+04 4 -4.41614631e+03 -7.10054221e+03 -1.19172944e+04 | -4.41614631e+03 -7.10054221e+03 -1.19172944e+04 5 -2.78100320e+03 9.66853430e+03 -1.75973029e+04 | -2.78100320e+03 9.66853430e+03 -1.75973029e+04 6 1.15934380e+04 -1.55509472e+04 1.11817270e+04 | 1.15934380e+04 -1.55509472e+04 1.11817270e+04 7 -4.39628846e+03 1.29829551e+04 1.83328703e+04 | -4.39628846e+03 1.29829551e+04 1.83328703e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk, PBC = FTT (Configuration in file "config-Bk-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 164844.817588 2^p V(r_1,...,r_N) = 164844.817588 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.85579669e+04 6.11277445e+04 -1.69186908e+04 | -7.85579669e+04 6.11277445e+04 -1.69186908e+04 1 8.01418298e+04 -6.18818586e+04 1.13712152e+04 | 8.01418298e+04 -6.18818586e+04 1.13712152e+04 2 9.56680401e+04 -9.29443776e+04 -2.02684913e+04 | 9.56680401e+04 -9.29443776e+04 -2.02684913e+04 3 -9.72519031e+04 9.36984917e+04 2.58159670e+04 | -9.72519031e+04 9.36984917e+04 2.58159670e+04 4 -7.85579669e+04 6.11277445e+04 -1.69186908e+04 | -7.85579669e+04 6.11277445e+04 -1.69186908e+04 5 8.01418298e+04 -6.18818586e+04 1.13712152e+04 | 8.01418298e+04 -6.18818586e+04 1.13712152e+04 6 9.56680401e+04 -9.29443776e+04 -2.02684913e+04 | 9.56680401e+04 -9.29443776e+04 -2.02684913e+04 7 -9.72519031e+04 9.36984917e+04 2.58159670e+04 | -9.72519031e+04 9.36984917e+04 2.58159670e+04 8 -7.85579669e+04 6.11277445e+04 -1.69186908e+04 | -7.85579669e+04 6.11277445e+04 -1.69186908e+04 9 8.01418298e+04 -6.18818586e+04 1.13712152e+04 | 8.01418298e+04 -6.18818586e+04 1.13712152e+04 10 9.56680401e+04 -9.29443776e+04 -2.02684913e+04 | 9.56680401e+04 -9.29443776e+04 -2.02684913e+04 11 -9.72519031e+04 9.36984917e+04 2.58159670e+04 | -9.72519031e+04 9.36984917e+04 2.58159670e+04 12 -7.85579669e+04 6.11277445e+04 -1.69186908e+04 | -7.85579669e+04 6.11277445e+04 -1.69186908e+04 13 8.01418298e+04 -6.18818586e+04 1.13712152e+04 | 8.01418298e+04 -6.18818586e+04 1.13712152e+04 14 9.56680401e+04 -9.29443776e+04 -2.02684913e+04 | 9.56680401e+04 -9.29443776e+04 -2.02684913e+04 15 -9.72519031e+04 9.36984917e+04 2.58159670e+04 | -9.72519031e+04 9.36984917e+04 2.58159670e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk, PBC = FTF (Configuration in file "config-Bk-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20408.2906976 2^p V(r_1,...,r_N) = 20408.2906976 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.48435815e+04 -1.18968686e+04 -1.24755704e+04 | -1.48435815e+04 -1.18968686e+04 -1.24755704e+04 1 7.60525442e+03 2.92263683e+04 -2.13997458e+04 | 7.60525442e+03 2.92263683e+04 -2.13997458e+04 2 1.22906326e+04 -2.29689446e+04 2.48464916e+04 | 1.22906326e+04 -2.29689446e+04 2.48464916e+04 3 -5.05230545e+03 5.63944489e+03 9.02882456e+03 | -5.05230545e+03 5.63944489e+03 9.02882456e+03 4 -1.48435815e+04 -1.18968686e+04 -1.24755704e+04 | -1.48435815e+04 -1.18968686e+04 -1.24755704e+04 5 7.60525442e+03 2.92263683e+04 -2.13997458e+04 | 7.60525442e+03 2.92263683e+04 -2.13997458e+04 6 1.22906326e+04 -2.29689446e+04 2.48464916e+04 | 1.22906326e+04 -2.29689446e+04 2.48464916e+04 7 -5.05230545e+03 5.63944489e+03 9.02882456e+03 | -5.05230545e+03 5.63944489e+03 9.02882456e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk, PBC = FFT (Configuration in file "config-Bk-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12881.4360953 2^p V(r_1,...,r_N) = 12881.4360953 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.35682048e+03 -2.20511089e+04 1.84121175e+04 | -3.35682048e+03 -2.20511089e+04 1.84121175e+04 1 2.35919399e+03 2.36045768e+03 1.06317262e+03 | 2.35919399e+03 2.36045768e+03 1.06317262e+03 2 7.71517581e+03 -4.15741024e+03 -3.11321791e+03 | 7.71517581e+03 -4.15741024e+03 -3.11321791e+03 3 -6.71754931e+03 2.38480614e+04 -1.63620722e+04 | -6.71754931e+03 2.38480614e+04 -1.63620722e+04 4 -3.35682048e+03 -2.20511089e+04 1.84121175e+04 | -3.35682048e+03 -2.20511089e+04 1.84121175e+04 5 2.35919399e+03 2.36045768e+03 1.06317262e+03 | 2.35919399e+03 2.36045768e+03 1.06317262e+03 6 7.71517581e+03 -4.15741024e+03 -3.11321791e+03 | 7.71517581e+03 -4.15741024e+03 -3.11321791e+03 7 -6.71754931e+03 2.38480614e+04 -1.63620722e+04 | -6.71754931e+03 2.38480614e+04 -1.63620722e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TTT (Configuration in file "config-Br-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 23286450.9655 2^p V(r_1,...,r_N) = 23286450.9655 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.09859100e+07 -6.33158688e+05 -1.38235236e+07 | -1.09859100e+07 -6.33158688e+05 -1.38235236e+07 1 5.05164211e+06 5.00227168e+06 -4.93227812e+06 | 5.05164211e+06 5.00227168e+06 -4.93227812e+06 2 1.36246109e+07 -1.83153466e+07 1.19186737e+07 | 1.36246109e+07 -1.83153466e+07 1.19186737e+07 3 -7.69034302e+06 1.39462336e+07 6.83712797e+06 | -7.69034302e+06 1.39462336e+07 6.83712797e+06 4 -1.09859100e+07 -6.33158688e+05 -1.38235236e+07 | -1.09859100e+07 -6.33158688e+05 -1.38235236e+07 5 5.05164211e+06 5.00227168e+06 -4.93227812e+06 | 5.05164211e+06 5.00227168e+06 -4.93227812e+06 6 1.36246109e+07 -1.83153466e+07 1.19186737e+07 | 1.36246109e+07 -1.83153466e+07 1.19186737e+07 7 -7.69034302e+06 1.39462336e+07 6.83712797e+06 | -7.69034302e+06 1.39462336e+07 6.83712797e+06 8 -1.09859100e+07 -6.33158688e+05 -1.38235236e+07 | -1.09859100e+07 -6.33158688e+05 -1.38235236e+07 9 5.05164211e+06 5.00227168e+06 -4.93227812e+06 | 5.05164211e+06 5.00227168e+06 -4.93227812e+06 10 1.36246109e+07 -1.83153466e+07 1.19186737e+07 | 1.36246109e+07 -1.83153466e+07 1.19186737e+07 11 -7.69034302e+06 1.39462336e+07 6.83712797e+06 | -7.69034302e+06 1.39462336e+07 6.83712797e+06 12 -1.09859100e+07 -6.33158688e+05 -1.38235236e+07 | -1.09859100e+07 -6.33158688e+05 -1.38235236e+07 13 5.05164211e+06 5.00227168e+06 -4.93227812e+06 | 5.05164211e+06 5.00227168e+06 -4.93227812e+06 14 1.36246109e+07 -1.83153466e+07 1.19186737e+07 | 1.36246109e+07 -1.83153466e+07 1.19186737e+07 15 -7.69034302e+06 1.39462336e+07 6.83712797e+06 | -7.69034302e+06 1.39462336e+07 6.83712797e+06 16 -1.09859100e+07 -6.33158688e+05 -1.38235236e+07 | -1.09859100e+07 -6.33158688e+05 -1.38235236e+07 17 5.05164211e+06 5.00227168e+06 -4.93227812e+06 | 5.05164211e+06 5.00227168e+06 -4.93227812e+06 18 1.36246109e+07 -1.83153466e+07 1.19186737e+07 | 1.36246109e+07 -1.83153466e+07 1.19186737e+07 19 -7.69034302e+06 1.39462336e+07 6.83712797e+06 | -7.69034302e+06 1.39462336e+07 6.83712797e+06 20 -1.09859100e+07 -6.33158688e+05 -1.38235236e+07 | -1.09859100e+07 -6.33158688e+05 -1.38235236e+07 21 5.05164211e+06 5.00227168e+06 -4.93227812e+06 | 5.05164211e+06 5.00227168e+06 -4.93227812e+06 22 1.36246109e+07 -1.83153466e+07 1.19186737e+07 | 1.36246109e+07 -1.83153466e+07 1.19186737e+07 23 -7.69034302e+06 1.39462336e+07 6.83712797e+06 | -7.69034302e+06 1.39462336e+07 6.83712797e+06 24 -1.09859100e+07 -6.33158688e+05 -1.38235236e+07 | -1.09859100e+07 -6.33158688e+05 -1.38235236e+07 25 5.05164211e+06 5.00227168e+06 -4.93227812e+06 | 5.05164211e+06 5.00227168e+06 -4.93227812e+06 26 1.36246109e+07 -1.83153466e+07 1.19186737e+07 | 1.36246109e+07 -1.83153466e+07 1.19186737e+07 27 -7.69034302e+06 1.39462336e+07 6.83712797e+06 | -7.69034302e+06 1.39462336e+07 6.83712797e+06 28 -1.09859100e+07 -6.33158688e+05 -1.38235236e+07 | -1.09859100e+07 -6.33158688e+05 -1.38235236e+07 29 5.05164211e+06 5.00227168e+06 -4.93227812e+06 | 5.05164211e+06 5.00227168e+06 -4.93227812e+06 30 1.36246109e+07 -1.83153466e+07 1.19186737e+07 | 1.36246109e+07 -1.83153466e+07 1.19186737e+07 31 -7.69034302e+06 1.39462336e+07 6.83712797e+06 | -7.69034302e+06 1.39462336e+07 6.83712797e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TTF (Configuration in file "config-Br-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 494.585187966 2^p V(r_1,...,r_N) = 494.585187966 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.99218389e+02 1.35761925e+02 -5.95551503e+02 | 6.99218389e+02 1.35761925e+02 -5.95551503e+02 1 -1.40377069e+02 -2.29807138e+02 -1.32690986e+02 | -1.40377069e+02 -2.29807138e+02 -1.32690986e+02 2 -5.31184785e+02 1.36130530e+02 6.36542760e+02 | -5.31184785e+02 1.36130530e+02 6.36542760e+02 3 -2.76565355e+01 -4.20853174e+01 9.16997288e+01 | -2.76565355e+01 -4.20853174e+01 9.16997288e+01 4 6.99218389e+02 1.35761925e+02 -5.95551503e+02 | 6.99218389e+02 1.35761925e+02 -5.95551503e+02 5 -1.40377069e+02 -2.29807138e+02 -1.32690986e+02 | -1.40377069e+02 -2.29807138e+02 -1.32690986e+02 6 -5.31184785e+02 1.36130530e+02 6.36542760e+02 | -5.31184785e+02 1.36130530e+02 6.36542760e+02 7 -2.76565355e+01 -4.20853174e+01 9.16997288e+01 | -2.76565355e+01 -4.20853174e+01 9.16997288e+01 8 6.99218389e+02 1.35761925e+02 -5.95551503e+02 | 6.99218389e+02 1.35761925e+02 -5.95551503e+02 9 -1.40377069e+02 -2.29807138e+02 -1.32690986e+02 | -1.40377069e+02 -2.29807138e+02 -1.32690986e+02 10 -5.31184785e+02 1.36130530e+02 6.36542760e+02 | -5.31184785e+02 1.36130530e+02 6.36542760e+02 11 -2.76565355e+01 -4.20853174e+01 9.16997288e+01 | -2.76565355e+01 -4.20853174e+01 9.16997288e+01 12 6.99218389e+02 1.35761925e+02 -5.95551503e+02 | 6.99218389e+02 1.35761925e+02 -5.95551503e+02 13 -1.40377069e+02 -2.29807138e+02 -1.32690986e+02 | -1.40377069e+02 -2.29807138e+02 -1.32690986e+02 14 -5.31184785e+02 1.36130530e+02 6.36542760e+02 | -5.31184785e+02 1.36130530e+02 6.36542760e+02 15 -2.76565355e+01 -4.20853174e+01 9.16997288e+01 | -2.76565355e+01 -4.20853174e+01 9.16997288e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TFT (Configuration in file "config-Br-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 355.636841457 2^p V(r_1,...,r_N) = 355.636841457 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.89102114e+02 -1.52401388e+02 -1.28223208e+02 | -1.89102114e+02 -1.52401388e+02 -1.28223208e+02 1 1.03631134e+02 1.52270561e+02 -1.28480740e+02 | 1.03631134e+02 1.52270561e+02 -1.28480740e+02 2 3.80440306e+02 -3.14640471e+02 1.43468700e+02 | 3.80440306e+02 -3.14640471e+02 1.43468700e+02 3 -2.94969325e+02 3.14771298e+02 1.13235248e+02 | -2.94969325e+02 3.14771298e+02 1.13235248e+02 4 -1.89102114e+02 -1.52401388e+02 -1.28223208e+02 | -1.89102114e+02 -1.52401388e+02 -1.28223208e+02 5 1.03631134e+02 1.52270561e+02 -1.28480740e+02 | 1.03631134e+02 1.52270561e+02 -1.28480740e+02 6 3.80440306e+02 -3.14640471e+02 1.43468700e+02 | 3.80440306e+02 -3.14640471e+02 1.43468700e+02 7 -2.94969325e+02 3.14771298e+02 1.13235248e+02 | -2.94969325e+02 3.14771298e+02 1.13235248e+02 8 -1.89102114e+02 -1.52401388e+02 -1.28223208e+02 | -1.89102114e+02 -1.52401388e+02 -1.28223208e+02 9 1.03631134e+02 1.52270561e+02 -1.28480740e+02 | 1.03631134e+02 1.52270561e+02 -1.28480740e+02 10 3.80440306e+02 -3.14640471e+02 1.43468700e+02 | 3.80440306e+02 -3.14640471e+02 1.43468700e+02 11 -2.94969325e+02 3.14771298e+02 1.13235248e+02 | -2.94969325e+02 3.14771298e+02 1.13235248e+02 12 -1.89102114e+02 -1.52401388e+02 -1.28223208e+02 | -1.89102114e+02 -1.52401388e+02 -1.28223208e+02 13 1.03631134e+02 1.52270561e+02 -1.28480740e+02 | 1.03631134e+02 1.52270561e+02 -1.28480740e+02 14 3.80440306e+02 -3.14640471e+02 1.43468700e+02 | 3.80440306e+02 -3.14640471e+02 1.43468700e+02 15 -2.94969325e+02 3.14771298e+02 1.13235248e+02 | -2.94969325e+02 3.14771298e+02 1.13235248e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TFF (Configuration in file "config-Br-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 675.425460375 2^p V(r_1,...,r_N) = 675.425460375 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.81376403e+02 -1.99295294e+02 -5.35787128e+02 | 4.81376403e+02 -1.99295294e+02 -5.35787128e+02 1 2.46811840e+01 1.17780333e+03 -1.29278004e+03 | 2.46811840e+01 1.17780333e+03 -1.29278004e+03 2 -2.70010782e+02 -1.10893602e+03 1.54337741e+03 | -2.70010782e+02 -1.10893602e+03 1.54337741e+03 3 -2.36046805e+02 1.30427983e+02 2.85189757e+02 | -2.36046805e+02 1.30427983e+02 2.85189757e+02 4 4.81376403e+02 -1.99295294e+02 -5.35787128e+02 | 4.81376403e+02 -1.99295294e+02 -5.35787128e+02 5 2.46811840e+01 1.17780333e+03 -1.29278004e+03 | 2.46811840e+01 1.17780333e+03 -1.29278004e+03 6 -2.70010782e+02 -1.10893602e+03 1.54337741e+03 | -2.70010782e+02 -1.10893602e+03 1.54337741e+03 7 -2.36046805e+02 1.30427983e+02 2.85189757e+02 | -2.36046805e+02 1.30427983e+02 2.85189757e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = FTT (Configuration in file "config-Br-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 221.207238577 2^p V(r_1,...,r_N) = 221.207238577 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.96787476e+02 -4.98502852e+01 -2.78233691e+02 | -2.96787476e+02 -4.98502852e+01 -2.78233691e+02 1 5.84074399e+01 5.84712029e+01 -8.16895894e+01 | 5.84074399e+01 5.84712029e+01 -8.16895894e+01 2 3.83925093e+02 -1.32044825e+02 2.73624113e+02 | 3.83925093e+02 -1.32044825e+02 2.73624113e+02 3 -1.45545058e+02 1.23423907e+02 8.62991666e+01 | -1.45545058e+02 1.23423907e+02 8.62991666e+01 4 -2.96787476e+02 -4.98502852e+01 -2.78233691e+02 | -2.96787476e+02 -4.98502852e+01 -2.78233691e+02 5 5.84074399e+01 5.84712029e+01 -8.16895894e+01 | 5.84074399e+01 5.84712029e+01 -8.16895894e+01 6 3.83925093e+02 -1.32044825e+02 2.73624113e+02 | 3.83925093e+02 -1.32044825e+02 2.73624113e+02 7 -1.45545058e+02 1.23423907e+02 8.62991666e+01 | -1.45545058e+02 1.23423907e+02 8.62991666e+01 8 -2.96787476e+02 -4.98502852e+01 -2.78233691e+02 | -2.96787476e+02 -4.98502852e+01 -2.78233691e+02 9 5.84074399e+01 5.84712029e+01 -8.16895894e+01 | 5.84074399e+01 5.84712029e+01 -8.16895894e+01 10 3.83925093e+02 -1.32044825e+02 2.73624113e+02 | 3.83925093e+02 -1.32044825e+02 2.73624113e+02 11 -1.45545058e+02 1.23423907e+02 8.62991666e+01 | -1.45545058e+02 1.23423907e+02 8.62991666e+01 12 -2.96787476e+02 -4.98502852e+01 -2.78233691e+02 | -2.96787476e+02 -4.98502852e+01 -2.78233691e+02 13 5.84074399e+01 5.84712029e+01 -8.16895894e+01 | 5.84074399e+01 5.84712029e+01 -8.16895894e+01 14 3.83925093e+02 -1.32044825e+02 2.73624113e+02 | 3.83925093e+02 -1.32044825e+02 2.73624113e+02 15 -1.45545058e+02 1.23423907e+02 8.62991666e+01 | -1.45545058e+02 1.23423907e+02 8.62991666e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = FTF (Configuration in file "config-Br-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 257.45414926 2^p V(r_1,...,r_N) = 257.45414926 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.57754126e+02 6.92527999e+01 -3.29916445e+02 | -4.57754126e+02 6.92527999e+01 -3.29916445e+02 1 1.29569330e+02 -2.09408455e+02 -3.40398476e+02 | 1.29569330e+02 -2.09408455e+02 -3.40398476e+02 2 4.51538204e+02 2.20170285e+02 6.06879973e+02 | 4.51538204e+02 2.20170285e+02 6.06879973e+02 3 -1.23353407e+02 -8.00146304e+01 6.34349473e+01 | -1.23353407e+02 -8.00146304e+01 6.34349473e+01 4 -4.57754126e+02 6.92527999e+01 -3.29916445e+02 | -4.57754126e+02 6.92527999e+01 -3.29916445e+02 5 1.29569330e+02 -2.09408455e+02 -3.40398476e+02 | 1.29569330e+02 -2.09408455e+02 -3.40398476e+02 6 4.51538204e+02 2.20170285e+02 6.06879973e+02 | 4.51538204e+02 2.20170285e+02 6.06879973e+02 7 -1.23353407e+02 -8.00146304e+01 6.34349473e+01 | -1.23353407e+02 -8.00146304e+01 6.34349473e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = FFT (Configuration in file "config-Br-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 70.7792469614 2^p V(r_1,...,r_N) = 70.7792469614 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.74070731e+02 -2.40843898e+01 -1.37715455e+02 | -1.74070731e+02 -2.40843898e+01 -1.37715455e+02 1 1.50175943e+02 2.08639200e+01 9.18311251e+01 | 1.50175943e+02 2.08639200e+01 9.18311251e+01 2 1.89549582e+02 -4.78957589e+01 1.36693621e+02 | 1.89549582e+02 -4.78957589e+01 1.36693621e+02 3 -1.65654794e+02 5.11162287e+01 -9.08092912e+01 | -1.65654794e+02 5.11162287e+01 -9.08092912e+01 4 -1.74070731e+02 -2.40843898e+01 -1.37715455e+02 | -1.74070731e+02 -2.40843898e+01 -1.37715455e+02 5 1.50175943e+02 2.08639200e+01 9.18311251e+01 | 1.50175943e+02 2.08639200e+01 9.18311251e+01 6 1.89549582e+02 -4.78957589e+01 1.36693621e+02 | 1.89549582e+02 -4.78957589e+01 1.36693621e+02 7 -1.65654794e+02 5.11162287e+01 -9.08092912e+01 | -1.65654794e+02 5.11162287e+01 -9.08092912e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 83829.9440377 2^p V(r_1,...,r_N) = 83829.9440377 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.18192364e+04 -5.83252296e+04 -4.55447952e+04 | -2.18192364e+04 -5.83252296e+04 -4.55447952e+04 1 2.08465403e+04 3.74716967e+04 -4.90036632e+04 | 2.08465403e+04 3.74716967e+04 -4.90036632e+04 2 -6.21713137e+03 -3.69016183e+04 4.88172330e+04 | -6.21713137e+03 -3.69016183e+04 4.88172330e+04 3 7.18982745e+03 5.77551513e+04 4.57312253e+04 | 7.18982745e+03 5.77551513e+04 4.57312253e+04 4 -2.18192364e+04 -5.83252296e+04 -4.55447952e+04 | -2.18192364e+04 -5.83252296e+04 -4.55447952e+04 5 2.08465403e+04 3.74716967e+04 -4.90036632e+04 | 2.08465403e+04 3.74716967e+04 -4.90036632e+04 6 -6.21713137e+03 -3.69016183e+04 4.88172330e+04 | -6.21713137e+03 -3.69016183e+04 4.88172330e+04 7 7.18982745e+03 5.77551513e+04 4.57312253e+04 | 7.18982745e+03 5.77551513e+04 4.57312253e+04 8 -2.18192364e+04 -5.83252296e+04 -4.55447952e+04 | -2.18192364e+04 -5.83252296e+04 -4.55447952e+04 9 2.08465403e+04 3.74716967e+04 -4.90036632e+04 | 2.08465403e+04 3.74716967e+04 -4.90036632e+04 10 -6.21713137e+03 -3.69016183e+04 4.88172330e+04 | -6.21713137e+03 -3.69016183e+04 4.88172330e+04 11 7.18982745e+03 5.77551513e+04 4.57312253e+04 | 7.18982745e+03 5.77551513e+04 4.57312253e+04 12 -2.18192364e+04 -5.83252296e+04 -4.55447952e+04 | -2.18192364e+04 -5.83252296e+04 -4.55447952e+04 13 2.08465403e+04 3.74716967e+04 -4.90036632e+04 | 2.08465403e+04 3.74716967e+04 -4.90036632e+04 14 -6.21713137e+03 -3.69016183e+04 4.88172330e+04 | -6.21713137e+03 -3.69016183e+04 4.88172330e+04 15 7.18982745e+03 5.77551513e+04 4.57312253e+04 | 7.18982745e+03 5.77551513e+04 4.57312253e+04 16 -2.18192364e+04 -5.83252296e+04 -4.55447952e+04 | -2.18192364e+04 -5.83252296e+04 -4.55447952e+04 17 2.08465403e+04 3.74716967e+04 -4.90036632e+04 | 2.08465403e+04 3.74716967e+04 -4.90036632e+04 18 -6.21713137e+03 -3.69016183e+04 4.88172330e+04 | -6.21713137e+03 -3.69016183e+04 4.88172330e+04 19 7.18982745e+03 5.77551513e+04 4.57312253e+04 | 7.18982745e+03 5.77551513e+04 4.57312253e+04 20 -2.18192364e+04 -5.83252296e+04 -4.55447952e+04 | -2.18192364e+04 -5.83252296e+04 -4.55447952e+04 21 2.08465403e+04 3.74716967e+04 -4.90036632e+04 | 2.08465403e+04 3.74716967e+04 -4.90036632e+04 22 -6.21713137e+03 -3.69016183e+04 4.88172330e+04 | -6.21713137e+03 -3.69016183e+04 4.88172330e+04 23 7.18982745e+03 5.77551513e+04 4.57312253e+04 | 7.18982745e+03 5.77551513e+04 4.57312253e+04 24 -2.18192364e+04 -5.83252296e+04 -4.55447952e+04 | -2.18192364e+04 -5.83252296e+04 -4.55447952e+04 25 2.08465403e+04 3.74716967e+04 -4.90036632e+04 | 2.08465403e+04 3.74716967e+04 -4.90036632e+04 26 -6.21713137e+03 -3.69016183e+04 4.88172330e+04 | -6.21713137e+03 -3.69016183e+04 4.88172330e+04 27 7.18982745e+03 5.77551513e+04 4.57312253e+04 | 7.18982745e+03 5.77551513e+04 4.57312253e+04 28 -2.18192364e+04 -5.83252296e+04 -4.55447952e+04 | -2.18192364e+04 -5.83252296e+04 -4.55447952e+04 29 2.08465403e+04 3.74716967e+04 -4.90036632e+04 | 2.08465403e+04 3.74716967e+04 -4.90036632e+04 30 -6.21713137e+03 -3.69016183e+04 4.88172330e+04 | -6.21713137e+03 -3.69016183e+04 4.88172330e+04 31 7.18982745e+03 5.77551513e+04 4.57312253e+04 | 7.18982745e+03 5.77551513e+04 4.57312253e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -116.504562427 2^p V(r_1,...,r_N) = -116.504562427 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.87848389e+00 7.85262638e+00 1.06086312e+01 | -5.87848389e+00 7.85262638e+00 1.06086312e+01 1 3.66263678e+00 -9.48501370e+00 1.14456138e+01 | 3.66263678e+00 -9.48501370e+00 1.14456138e+01 2 -1.55124870e+00 5.47004820e+00 -1.15568399e+01 | -1.55124870e+00 5.47004820e+00 -1.15568399e+01 3 3.76709581e+00 -3.83766088e+00 -1.04974050e+01 | 3.76709581e+00 -3.83766088e+00 -1.04974050e+01 4 -5.87848389e+00 7.85262638e+00 1.06086312e+01 | -5.87848389e+00 7.85262638e+00 1.06086312e+01 5 3.66263678e+00 -9.48501370e+00 1.14456138e+01 | 3.66263678e+00 -9.48501370e+00 1.14456138e+01 6 -1.55124870e+00 5.47004820e+00 -1.15568399e+01 | -1.55124870e+00 5.47004820e+00 -1.15568399e+01 7 3.76709581e+00 -3.83766088e+00 -1.04974050e+01 | 3.76709581e+00 -3.83766088e+00 -1.04974050e+01 8 -5.87848389e+00 7.85262638e+00 1.06086312e+01 | -5.87848389e+00 7.85262638e+00 1.06086312e+01 9 3.66263678e+00 -9.48501370e+00 1.14456138e+01 | 3.66263678e+00 -9.48501370e+00 1.14456138e+01 10 -1.55124870e+00 5.47004820e+00 -1.15568399e+01 | -1.55124870e+00 5.47004820e+00 -1.15568399e+01 11 3.76709581e+00 -3.83766088e+00 -1.04974050e+01 | 3.76709581e+00 -3.83766088e+00 -1.04974050e+01 12 -5.87848389e+00 7.85262638e+00 1.06086312e+01 | -5.87848389e+00 7.85262638e+00 1.06086312e+01 13 3.66263678e+00 -9.48501370e+00 1.14456138e+01 | 3.66263678e+00 -9.48501370e+00 1.14456138e+01 14 -1.55124870e+00 5.47004820e+00 -1.15568399e+01 | -1.55124870e+00 5.47004820e+00 -1.15568399e+01 15 3.76709581e+00 -3.83766088e+00 -1.04974050e+01 | 3.76709581e+00 -3.83766088e+00 -1.04974050e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -136.085149446 2^p V(r_1,...,r_N) = -136.085149446 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.28374433e-01 1.52082656e+01 4.02195474e+00 | -4.28374433e-01 1.52082656e+01 4.02195474e+00 1 -6.13720769e+00 -1.50266023e+01 2.60249533e+00 | -6.13720769e+00 -1.50266023e+01 2.60249533e+00 2 3.05321765e+00 1.45968675e+01 -2.40990584e+00 | 3.05321765e+00 1.45968675e+01 -2.40990584e+00 3 3.51236446e+00 -1.47785307e+01 -4.21454424e+00 | 3.51236446e+00 -1.47785307e+01 -4.21454424e+00 4 -4.28374433e-01 1.52082656e+01 4.02195474e+00 | -4.28374433e-01 1.52082656e+01 4.02195474e+00 5 -6.13720769e+00 -1.50266023e+01 2.60249533e+00 | -6.13720769e+00 -1.50266023e+01 2.60249533e+00 6 3.05321765e+00 1.45968675e+01 -2.40990584e+00 | 3.05321765e+00 1.45968675e+01 -2.40990584e+00 7 3.51236446e+00 -1.47785307e+01 -4.21454424e+00 | 3.51236446e+00 -1.47785307e+01 -4.21454424e+00 8 -4.28374433e-01 1.52082656e+01 4.02195474e+00 | -4.28374433e-01 1.52082656e+01 4.02195474e+00 9 -6.13720769e+00 -1.50266023e+01 2.60249533e+00 | -6.13720769e+00 -1.50266023e+01 2.60249533e+00 10 3.05321765e+00 1.45968675e+01 -2.40990584e+00 | 3.05321765e+00 1.45968675e+01 -2.40990584e+00 11 3.51236446e+00 -1.47785307e+01 -4.21454424e+00 | 3.51236446e+00 -1.47785307e+01 -4.21454424e+00 12 -4.28374433e-01 1.52082656e+01 4.02195474e+00 | -4.28374433e-01 1.52082656e+01 4.02195474e+00 13 -6.13720769e+00 -1.50266023e+01 2.60249533e+00 | -6.13720769e+00 -1.50266023e+01 2.60249533e+00 14 3.05321765e+00 1.45968675e+01 -2.40990584e+00 | 3.05321765e+00 1.45968675e+01 -2.40990584e+00 15 3.51236446e+00 -1.47785307e+01 -4.21454424e+00 | 3.51236446e+00 -1.47785307e+01 -4.21454424e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -56.7463764248 2^p V(r_1,...,r_N) = -56.7463764248 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.95818866e+00 1.67558045e+01 1.49310009e+01 | -5.95818866e+00 1.67558045e+01 1.49310009e+01 1 6.79352088e+00 -1.34474568e+01 1.14119644e+01 | 6.79352088e+00 -1.34474568e+01 1.14119644e+01 2 2.39151253e+00 1.05287954e+01 -1.09211064e+01 | 2.39151253e+00 1.05287954e+01 -1.09211064e+01 3 -3.22684475e+00 -1.38371431e+01 -1.54218589e+01 | -3.22684475e+00 -1.38371431e+01 -1.54218589e+01 4 -5.95818866e+00 1.67558045e+01 1.49310009e+01 | -5.95818866e+00 1.67558045e+01 1.49310009e+01 5 6.79352088e+00 -1.34474568e+01 1.14119644e+01 | 6.79352088e+00 -1.34474568e+01 1.14119644e+01 6 2.39151253e+00 1.05287954e+01 -1.09211064e+01 | 2.39151253e+00 1.05287954e+01 -1.09211064e+01 7 -3.22684475e+00 -1.38371431e+01 -1.54218589e+01 | -3.22684475e+00 -1.38371431e+01 -1.54218589e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -138.088813744 2^p V(r_1,...,r_N) = -138.088813744 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.65142039e+01 -6.54180162e+00 5.34929211e+00 | 1.65142039e+01 -6.54180162e+00 5.34929211e+00 1 -1.52368929e+01 3.70357856e+00 5.24073130e+00 | -1.52368929e+01 3.70357856e+00 5.24073130e+00 2 -1.64476036e+01 -4.07936809e+00 -5.82229661e+00 | -1.64476036e+01 -4.07936809e+00 -5.82229661e+00 3 1.51702926e+01 6.91759116e+00 -4.76772680e+00 | 1.51702926e+01 6.91759116e+00 -4.76772680e+00 4 1.65142039e+01 -6.54180162e+00 5.34929211e+00 | 1.65142039e+01 -6.54180162e+00 5.34929211e+00 5 -1.52368929e+01 3.70357856e+00 5.24073130e+00 | -1.52368929e+01 3.70357856e+00 5.24073130e+00 6 -1.64476036e+01 -4.07936809e+00 -5.82229661e+00 | -1.64476036e+01 -4.07936809e+00 -5.82229661e+00 7 1.51702926e+01 6.91759116e+00 -4.76772680e+00 | 1.51702926e+01 6.91759116e+00 -4.76772680e+00 8 1.65142039e+01 -6.54180162e+00 5.34929211e+00 | 1.65142039e+01 -6.54180162e+00 5.34929211e+00 9 -1.52368929e+01 3.70357856e+00 5.24073130e+00 | -1.52368929e+01 3.70357856e+00 5.24073130e+00 10 -1.64476036e+01 -4.07936809e+00 -5.82229661e+00 | -1.64476036e+01 -4.07936809e+00 -5.82229661e+00 11 1.51702926e+01 6.91759116e+00 -4.76772680e+00 | 1.51702926e+01 6.91759116e+00 -4.76772680e+00 12 1.65142039e+01 -6.54180162e+00 5.34929211e+00 | 1.65142039e+01 -6.54180162e+00 5.34929211e+00 13 -1.52368929e+01 3.70357856e+00 5.24073130e+00 | -1.52368929e+01 3.70357856e+00 5.24073130e+00 14 -1.64476036e+01 -4.07936809e+00 -5.82229661e+00 | -1.64476036e+01 -4.07936809e+00 -5.82229661e+00 15 1.51702926e+01 6.91759116e+00 -4.76772680e+00 | 1.51702926e+01 6.91759116e+00 -4.76772680e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -32.7363546046 2^p V(r_1,...,r_N) = -32.7363546046 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.87553333e+00 1.86618532e+00 5.58913881e+00 | 4.87553333e+00 1.86618532e+00 5.58913881e+00 1 -5.89390085e+00 3.39368138e+01 -2.80521198e+01 | -5.89390085e+00 3.39368138e+01 -2.80521198e+01 2 -9.44251366e+00 -3.10028667e+01 3.16855251e+01 | -9.44251366e+00 -3.10028667e+01 3.16855251e+01 3 1.04608812e+01 -4.80013245e+00 -9.22254404e+00 | 1.04608812e+01 -4.80013245e+00 -9.22254404e+00 4 4.87553333e+00 1.86618532e+00 5.58913881e+00 | 4.87553333e+00 1.86618532e+00 5.58913881e+00 5 -5.89390085e+00 3.39368138e+01 -2.80521198e+01 | -5.89390085e+00 3.39368138e+01 -2.80521198e+01 6 -9.44251366e+00 -3.10028667e+01 3.16855251e+01 | -9.44251366e+00 -3.10028667e+01 3.16855251e+01 7 1.04608812e+01 -4.80013245e+00 -9.22254404e+00 | 1.04608812e+01 -4.80013245e+00 -9.22254404e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -38.9743158827 2^p V(r_1,...,r_N) = -38.9743158827 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.28867447e+01 7.09297539e+00 -2.15932341e+00 | 1.28867447e+01 7.09297539e+00 -2.15932341e+00 1 -1.16946993e+01 -7.88041416e+00 -2.15271075e+00 | -1.16946993e+01 -7.88041416e+00 -2.15271075e+00 2 -1.00618440e+01 1.18984992e+01 2.64169401e+00 | -1.00618440e+01 1.18984992e+01 2.64169401e+00 3 8.86979854e+00 -1.11110604e+01 1.67034014e+00 | 8.86979854e+00 -1.11110604e+01 1.67034014e+00 4 1.28867447e+01 7.09297539e+00 -2.15932341e+00 | 1.28867447e+01 7.09297539e+00 -2.15932341e+00 5 -1.16946993e+01 -7.88041416e+00 -2.15271075e+00 | -1.16946993e+01 -7.88041416e+00 -2.15271075e+00 6 -1.00618440e+01 1.18984992e+01 2.64169401e+00 | -1.00618440e+01 1.18984992e+01 2.64169401e+00 7 8.86979854e+00 -1.11110604e+01 1.67034014e+00 | 8.86979854e+00 -1.11110604e+01 1.67034014e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TTT (Configuration in file "config-Ca-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 55822162.4929 2^p V(r_1,...,r_N) = 55822162.4929 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.25756899e+07 -9.69805792e+06 -8.49579761e+06 | -3.25756899e+07 -9.69805792e+06 -8.49579761e+06 1 1.78955452e+07 2.80024806e+07 -3.52919644e+07 | 1.78955452e+07 2.80024806e+07 -3.52919644e+07 2 2.14094202e+07 -1.84684180e+07 3.04014279e+06 | 2.14094202e+07 -1.84684180e+07 3.04014279e+06 3 -6.72927551e+06 1.63995366e+05 4.07476193e+07 | -6.72927551e+06 1.63995366e+05 4.07476193e+07 4 -3.25756899e+07 -9.69805792e+06 -8.49579761e+06 | -3.25756899e+07 -9.69805792e+06 -8.49579761e+06 5 1.78955452e+07 2.80024806e+07 -3.52919644e+07 | 1.78955452e+07 2.80024806e+07 -3.52919644e+07 6 2.14094202e+07 -1.84684180e+07 3.04014279e+06 | 2.14094202e+07 -1.84684180e+07 3.04014279e+06 7 -6.72927551e+06 1.63995366e+05 4.07476193e+07 | -6.72927551e+06 1.63995366e+05 4.07476193e+07 8 -3.25756899e+07 -9.69805792e+06 -8.49579761e+06 | -3.25756899e+07 -9.69805792e+06 -8.49579761e+06 9 1.78955452e+07 2.80024806e+07 -3.52919644e+07 | 1.78955452e+07 2.80024806e+07 -3.52919644e+07 10 2.14094202e+07 -1.84684180e+07 3.04014279e+06 | 2.14094202e+07 -1.84684180e+07 3.04014279e+06 11 -6.72927551e+06 1.63995366e+05 4.07476193e+07 | -6.72927551e+06 1.63995366e+05 4.07476193e+07 12 -3.25756899e+07 -9.69805792e+06 -8.49579761e+06 | -3.25756899e+07 -9.69805792e+06 -8.49579761e+06 13 1.78955452e+07 2.80024806e+07 -3.52919644e+07 | 1.78955452e+07 2.80024806e+07 -3.52919644e+07 14 2.14094202e+07 -1.84684180e+07 3.04014279e+06 | 2.14094202e+07 -1.84684180e+07 3.04014279e+06 15 -6.72927551e+06 1.63995366e+05 4.07476193e+07 | -6.72927551e+06 1.63995366e+05 4.07476193e+07 16 -3.25756899e+07 -9.69805792e+06 -8.49579761e+06 | -3.25756899e+07 -9.69805792e+06 -8.49579761e+06 17 1.78955452e+07 2.80024806e+07 -3.52919644e+07 | 1.78955452e+07 2.80024806e+07 -3.52919644e+07 18 2.14094202e+07 -1.84684180e+07 3.04014279e+06 | 2.14094202e+07 -1.84684180e+07 3.04014279e+06 19 -6.72927551e+06 1.63995366e+05 4.07476193e+07 | -6.72927551e+06 1.63995366e+05 4.07476193e+07 20 -3.25756899e+07 -9.69805792e+06 -8.49579761e+06 | -3.25756899e+07 -9.69805792e+06 -8.49579761e+06 21 1.78955452e+07 2.80024806e+07 -3.52919644e+07 | 1.78955452e+07 2.80024806e+07 -3.52919644e+07 22 2.14094202e+07 -1.84684180e+07 3.04014279e+06 | 2.14094202e+07 -1.84684180e+07 3.04014279e+06 23 -6.72927551e+06 1.63995366e+05 4.07476193e+07 | -6.72927551e+06 1.63995366e+05 4.07476193e+07 24 -3.25756899e+07 -9.69805792e+06 -8.49579761e+06 | -3.25756899e+07 -9.69805792e+06 -8.49579761e+06 25 1.78955452e+07 2.80024806e+07 -3.52919644e+07 | 1.78955452e+07 2.80024806e+07 -3.52919644e+07 26 2.14094202e+07 -1.84684180e+07 3.04014279e+06 | 2.14094202e+07 -1.84684180e+07 3.04014279e+06 27 -6.72927551e+06 1.63995366e+05 4.07476193e+07 | -6.72927551e+06 1.63995366e+05 4.07476193e+07 28 -3.25756899e+07 -9.69805792e+06 -8.49579761e+06 | -3.25756899e+07 -9.69805792e+06 -8.49579761e+06 29 1.78955452e+07 2.80024806e+07 -3.52919644e+07 | 1.78955452e+07 2.80024806e+07 -3.52919644e+07 30 2.14094202e+07 -1.84684180e+07 3.04014279e+06 | 2.14094202e+07 -1.84684180e+07 3.04014279e+06 31 -6.72927551e+06 1.63995366e+05 4.07476193e+07 | -6.72927551e+06 1.63995366e+05 4.07476193e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TTF (Configuration in file "config-Ca-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9744.1213698 2^p V(r_1,...,r_N) = 9744.1213698 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.23879004e+03 5.16413423e+03 -2.29220758e+03 | 4.23879004e+03 5.16413423e+03 -2.29220758e+03 1 -5.77472741e+03 -3.59354193e+03 -2.93991974e+03 | -5.77472741e+03 -3.59354193e+03 -2.93991974e+03 2 -6.55489836e+02 -7.00294452e+02 1.24154483e+03 | -6.55489836e+02 -7.00294452e+02 1.24154483e+03 3 2.19142721e+03 -8.70297849e+02 3.99058249e+03 | 2.19142721e+03 -8.70297849e+02 3.99058249e+03 4 4.23879004e+03 5.16413423e+03 -2.29220758e+03 | 4.23879004e+03 5.16413423e+03 -2.29220758e+03 5 -5.77472741e+03 -3.59354193e+03 -2.93991974e+03 | -5.77472741e+03 -3.59354193e+03 -2.93991974e+03 6 -6.55489836e+02 -7.00294452e+02 1.24154483e+03 | -6.55489836e+02 -7.00294452e+02 1.24154483e+03 7 2.19142721e+03 -8.70297849e+02 3.99058249e+03 | 2.19142721e+03 -8.70297849e+02 3.99058249e+03 8 4.23879004e+03 5.16413423e+03 -2.29220758e+03 | 4.23879004e+03 5.16413423e+03 -2.29220758e+03 9 -5.77472741e+03 -3.59354193e+03 -2.93991974e+03 | -5.77472741e+03 -3.59354193e+03 -2.93991974e+03 10 -6.55489836e+02 -7.00294452e+02 1.24154483e+03 | -6.55489836e+02 -7.00294452e+02 1.24154483e+03 11 2.19142721e+03 -8.70297849e+02 3.99058249e+03 | 2.19142721e+03 -8.70297849e+02 3.99058249e+03 12 4.23879004e+03 5.16413423e+03 -2.29220758e+03 | 4.23879004e+03 5.16413423e+03 -2.29220758e+03 13 -5.77472741e+03 -3.59354193e+03 -2.93991974e+03 | -5.77472741e+03 -3.59354193e+03 -2.93991974e+03 14 -6.55489836e+02 -7.00294452e+02 1.24154483e+03 | -6.55489836e+02 -7.00294452e+02 1.24154483e+03 15 2.19142721e+03 -8.70297849e+02 3.99058249e+03 | 2.19142721e+03 -8.70297849e+02 3.99058249e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TFT (Configuration in file "config-Ca-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6543.13441206 2^p V(r_1,...,r_N) = 6543.13441206 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.89468015e+03 -5.72022914e+02 1.90351841e+03 | 1.89468015e+03 -5.72022914e+02 1.90351841e+03 1 -2.99476046e+03 1.24947001e+03 1.64132379e+03 | -2.99476046e+03 1.24947001e+03 1.64132379e+03 2 -2.00900463e+03 -1.38479837e+03 -1.60482159e+03 | -2.00900463e+03 -1.38479837e+03 -1.60482159e+03 3 3.10908494e+03 7.07351272e+02 -1.94002061e+03 | 3.10908494e+03 7.07351272e+02 -1.94002061e+03 4 1.89468015e+03 -5.72022914e+02 1.90351841e+03 | 1.89468015e+03 -5.72022914e+02 1.90351841e+03 5 -2.99476046e+03 1.24947001e+03 1.64132379e+03 | -2.99476046e+03 1.24947001e+03 1.64132379e+03 6 -2.00900463e+03 -1.38479837e+03 -1.60482159e+03 | -2.00900463e+03 -1.38479837e+03 -1.60482159e+03 7 3.10908494e+03 7.07351272e+02 -1.94002061e+03 | 3.10908494e+03 7.07351272e+02 -1.94002061e+03 8 1.89468015e+03 -5.72022914e+02 1.90351841e+03 | 1.89468015e+03 -5.72022914e+02 1.90351841e+03 9 -2.99476046e+03 1.24947001e+03 1.64132379e+03 | -2.99476046e+03 1.24947001e+03 1.64132379e+03 10 -2.00900463e+03 -1.38479837e+03 -1.60482159e+03 | -2.00900463e+03 -1.38479837e+03 -1.60482159e+03 11 3.10908494e+03 7.07351272e+02 -1.94002061e+03 | 3.10908494e+03 7.07351272e+02 -1.94002061e+03 12 1.89468015e+03 -5.72022914e+02 1.90351841e+03 | 1.89468015e+03 -5.72022914e+02 1.90351841e+03 13 -2.99476046e+03 1.24947001e+03 1.64132379e+03 | -2.99476046e+03 1.24947001e+03 1.64132379e+03 14 -2.00900463e+03 -1.38479837e+03 -1.60482159e+03 | -2.00900463e+03 -1.38479837e+03 -1.60482159e+03 15 3.10908494e+03 7.07351272e+02 -1.94002061e+03 | 3.10908494e+03 7.07351272e+02 -1.94002061e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TFF (Configuration in file "config-Ca-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2669.29634027 2^p V(r_1,...,r_N) = 2669.29634027 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.56733771e+02 -6.42135458e+02 -6.18832643e+02 | -2.56733771e+02 -6.42135458e+02 -6.18832643e+02 1 2.11704622e+03 1.86849667e+03 -3.08131304e+03 | 2.11704622e+03 1.86849667e+03 -3.08131304e+03 2 -6.78974653e+02 -2.45198955e+03 1.05444335e+03 | -6.78974653e+02 -2.45198955e+03 1.05444335e+03 3 -1.18133779e+03 1.22562834e+03 2.64570233e+03 | -1.18133779e+03 1.22562834e+03 2.64570233e+03 4 -2.56733771e+02 -6.42135458e+02 -6.18832643e+02 | -2.56733771e+02 -6.42135458e+02 -6.18832643e+02 5 2.11704622e+03 1.86849667e+03 -3.08131304e+03 | 2.11704622e+03 1.86849667e+03 -3.08131304e+03 6 -6.78974653e+02 -2.45198955e+03 1.05444335e+03 | -6.78974653e+02 -2.45198955e+03 1.05444335e+03 7 -1.18133779e+03 1.22562834e+03 2.64570233e+03 | -1.18133779e+03 1.22562834e+03 2.64570233e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = FTT (Configuration in file "config-Ca-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18913.8753545 2^p V(r_1,...,r_N) = 18913.8753545 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.49908421e+03 1.75675343e+04 1.48864042e+04 | -4.49908421e+03 1.75675343e+04 1.48864042e+04 1 8.00857246e+03 -3.87608223e+03 4.78499488e+03 | 8.00857246e+03 -3.87608223e+03 4.78499488e+03 2 9.70634159e+02 9.86961409e+02 -1.24721885e+03 | 9.70634159e+02 9.86961409e+02 -1.24721885e+03 3 -4.48012241e+03 -1.46784135e+04 -1.84241802e+04 | -4.48012241e+03 -1.46784135e+04 -1.84241802e+04 4 -4.49908421e+03 1.75675343e+04 1.48864042e+04 | -4.49908421e+03 1.75675343e+04 1.48864042e+04 5 8.00857246e+03 -3.87608223e+03 4.78499488e+03 | 8.00857246e+03 -3.87608223e+03 4.78499488e+03 6 9.70634159e+02 9.86961409e+02 -1.24721885e+03 | 9.70634159e+02 9.86961409e+02 -1.24721885e+03 7 -4.48012241e+03 -1.46784135e+04 -1.84241802e+04 | -4.48012241e+03 -1.46784135e+04 -1.84241802e+04 8 -4.49908421e+03 1.75675343e+04 1.48864042e+04 | -4.49908421e+03 1.75675343e+04 1.48864042e+04 9 8.00857246e+03 -3.87608223e+03 4.78499488e+03 | 8.00857246e+03 -3.87608223e+03 4.78499488e+03 10 9.70634159e+02 9.86961409e+02 -1.24721885e+03 | 9.70634159e+02 9.86961409e+02 -1.24721885e+03 11 -4.48012241e+03 -1.46784135e+04 -1.84241802e+04 | -4.48012241e+03 -1.46784135e+04 -1.84241802e+04 12 -4.49908421e+03 1.75675343e+04 1.48864042e+04 | -4.49908421e+03 1.75675343e+04 1.48864042e+04 13 8.00857246e+03 -3.87608223e+03 4.78499488e+03 | 8.00857246e+03 -3.87608223e+03 4.78499488e+03 14 9.70634159e+02 9.86961409e+02 -1.24721885e+03 | 9.70634159e+02 9.86961409e+02 -1.24721885e+03 15 -4.48012241e+03 -1.46784135e+04 -1.84241802e+04 | -4.48012241e+03 -1.46784135e+04 -1.84241802e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = FTF (Configuration in file "config-Ca-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3663.12230173 2^p V(r_1,...,r_N) = 3663.12230173 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.95580591e+03 -3.59614306e+03 -4.42766958e+03 | -1.95580591e+03 -3.59614306e+03 -4.42766958e+03 1 1.84598480e+03 3.02305788e+02 -2.02083492e+03 | 1.84598480e+03 3.02305788e+02 -2.02083492e+03 2 2.04838157e+03 -1.02415432e+03 1.00333862e+03 | 2.04838157e+03 -1.02415432e+03 1.00333862e+03 3 -1.93856045e+03 4.31799159e+03 5.44516588e+03 | -1.93856045e+03 4.31799159e+03 5.44516588e+03 4 -1.95580591e+03 -3.59614306e+03 -4.42766958e+03 | -1.95580591e+03 -3.59614306e+03 -4.42766958e+03 5 1.84598480e+03 3.02305788e+02 -2.02083492e+03 | 1.84598480e+03 3.02305788e+02 -2.02083492e+03 6 2.04838157e+03 -1.02415432e+03 1.00333862e+03 | 2.04838157e+03 -1.02415432e+03 1.00333862e+03 7 -1.93856045e+03 4.31799159e+03 5.44516588e+03 | -1.93856045e+03 4.31799159e+03 5.44516588e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = FFT (Configuration in file "config-Ca-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1627.3118193 2^p V(r_1,...,r_N) = 1627.3118193 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.15726560e+02 -1.16866292e+03 1.11223735e+03 | -8.15726560e+02 -1.16866292e+03 1.11223735e+03 1 5.60482707e+02 9.52456939e+02 6.82778462e+02 | 5.60482707e+02 9.52456939e+02 6.82778462e+02 2 1.31446778e+03 -1.55362762e+03 -8.88855219e+02 | 1.31446778e+03 -1.55362762e+03 -8.88855219e+02 3 -1.05922393e+03 1.76983360e+03 -9.06160593e+02 | -1.05922393e+03 1.76983360e+03 -9.06160593e+02 4 -8.15726560e+02 -1.16866292e+03 1.11223735e+03 | -8.15726560e+02 -1.16866292e+03 1.11223735e+03 5 5.60482707e+02 9.52456939e+02 6.82778462e+02 | 5.60482707e+02 9.52456939e+02 6.82778462e+02 6 1.31446778e+03 -1.55362762e+03 -8.88855219e+02 | 1.31446778e+03 -1.55362762e+03 -8.88855219e+02 7 -1.05922393e+03 1.76983360e+03 -9.06160593e+02 | -1.05922393e+03 1.76983360e+03 -9.06160593e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTT (Configuration in file "config-Cd-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19958383.3574 2^p V(r_1,...,r_N) = 19958383.3574 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.76048279e+07 -1.47141341e+07 -9.67368449e+06 | -1.76048279e+07 -1.47141341e+07 -9.67368449e+06 1 9.76243954e+06 1.17376330e+07 -5.72661569e+06 | 9.76243954e+06 1.17376330e+07 -5.72661569e+06 2 1.03281652e+07 -5.68428665e+06 3.95153273e+06 | 1.03281652e+07 -5.68428665e+06 3.95153273e+06 3 -2.48577680e+06 8.66078767e+06 1.14487674e+07 | -2.48577680e+06 8.66078767e+06 1.14487674e+07 4 -1.76048279e+07 -1.47141341e+07 -9.67368449e+06 | -1.76048279e+07 -1.47141341e+07 -9.67368449e+06 5 9.76243954e+06 1.17376330e+07 -5.72661569e+06 | 9.76243954e+06 1.17376330e+07 -5.72661569e+06 6 1.03281652e+07 -5.68428665e+06 3.95153273e+06 | 1.03281652e+07 -5.68428665e+06 3.95153273e+06 7 -2.48577680e+06 8.66078767e+06 1.14487674e+07 | -2.48577680e+06 8.66078767e+06 1.14487674e+07 8 -1.76048279e+07 -1.47141341e+07 -9.67368449e+06 | -1.76048279e+07 -1.47141341e+07 -9.67368449e+06 9 9.76243954e+06 1.17376330e+07 -5.72661569e+06 | 9.76243954e+06 1.17376330e+07 -5.72661569e+06 10 1.03281652e+07 -5.68428665e+06 3.95153273e+06 | 1.03281652e+07 -5.68428665e+06 3.95153273e+06 11 -2.48577680e+06 8.66078767e+06 1.14487674e+07 | -2.48577680e+06 8.66078767e+06 1.14487674e+07 12 -1.76048279e+07 -1.47141341e+07 -9.67368449e+06 | -1.76048279e+07 -1.47141341e+07 -9.67368449e+06 13 9.76243954e+06 1.17376330e+07 -5.72661569e+06 | 9.76243954e+06 1.17376330e+07 -5.72661569e+06 14 1.03281652e+07 -5.68428665e+06 3.95153273e+06 | 1.03281652e+07 -5.68428665e+06 3.95153273e+06 15 -2.48577680e+06 8.66078767e+06 1.14487674e+07 | -2.48577680e+06 8.66078767e+06 1.14487674e+07 16 -1.76048279e+07 -1.47141341e+07 -9.67368449e+06 | -1.76048279e+07 -1.47141341e+07 -9.67368449e+06 17 9.76243954e+06 1.17376330e+07 -5.72661569e+06 | 9.76243954e+06 1.17376330e+07 -5.72661569e+06 18 1.03281652e+07 -5.68428665e+06 3.95153273e+06 | 1.03281652e+07 -5.68428665e+06 3.95153273e+06 19 -2.48577680e+06 8.66078767e+06 1.14487674e+07 | -2.48577680e+06 8.66078767e+06 1.14487674e+07 20 -1.76048279e+07 -1.47141341e+07 -9.67368449e+06 | -1.76048279e+07 -1.47141341e+07 -9.67368449e+06 21 9.76243954e+06 1.17376330e+07 -5.72661569e+06 | 9.76243954e+06 1.17376330e+07 -5.72661569e+06 22 1.03281652e+07 -5.68428665e+06 3.95153273e+06 | 1.03281652e+07 -5.68428665e+06 3.95153273e+06 23 -2.48577680e+06 8.66078767e+06 1.14487674e+07 | -2.48577680e+06 8.66078767e+06 1.14487674e+07 24 -1.76048279e+07 -1.47141341e+07 -9.67368449e+06 | -1.76048279e+07 -1.47141341e+07 -9.67368449e+06 25 9.76243954e+06 1.17376330e+07 -5.72661569e+06 | 9.76243954e+06 1.17376330e+07 -5.72661569e+06 26 1.03281652e+07 -5.68428665e+06 3.95153273e+06 | 1.03281652e+07 -5.68428665e+06 3.95153273e+06 27 -2.48577680e+06 8.66078767e+06 1.14487674e+07 | -2.48577680e+06 8.66078767e+06 1.14487674e+07 28 -1.76048279e+07 -1.47141341e+07 -9.67368449e+06 | -1.76048279e+07 -1.47141341e+07 -9.67368449e+06 29 9.76243954e+06 1.17376330e+07 -5.72661569e+06 | 9.76243954e+06 1.17376330e+07 -5.72661569e+06 30 1.03281652e+07 -5.68428665e+06 3.95153273e+06 | 1.03281652e+07 -5.68428665e+06 3.95153273e+06 31 -2.48577680e+06 8.66078767e+06 1.14487674e+07 | -2.48577680e+06 8.66078767e+06 1.14487674e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTF (Configuration in file "config-Cd-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 155.199314367 2^p V(r_1,...,r_N) = 155.199314367 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.09451568e+01 6.16696211e+01 -2.89655998e+01 | 7.09451568e+01 6.16696211e+01 -2.89655998e+01 1 -6.29419401e+01 -1.08866498e+02 -6.92462907e+01 | -6.29419401e+01 -1.08866498e+02 -6.92462907e+01 2 -3.10158842e+01 7.92703001e+01 7.85018216e+01 | -3.10158842e+01 7.92703001e+01 7.85018216e+01 3 2.30126675e+01 -3.20734236e+01 1.97100690e+01 | 2.30126675e+01 -3.20734236e+01 1.97100690e+01 4 7.09451568e+01 6.16696211e+01 -2.89655998e+01 | 7.09451568e+01 6.16696211e+01 -2.89655998e+01 5 -6.29419401e+01 -1.08866498e+02 -6.92462907e+01 | -6.29419401e+01 -1.08866498e+02 -6.92462907e+01 6 -3.10158842e+01 7.92703001e+01 7.85018216e+01 | -3.10158842e+01 7.92703001e+01 7.85018216e+01 7 2.30126675e+01 -3.20734236e+01 1.97100690e+01 | 2.30126675e+01 -3.20734236e+01 1.97100690e+01 8 7.09451568e+01 6.16696211e+01 -2.89655998e+01 | 7.09451568e+01 6.16696211e+01 -2.89655998e+01 9 -6.29419401e+01 -1.08866498e+02 -6.92462907e+01 | -6.29419401e+01 -1.08866498e+02 -6.92462907e+01 10 -3.10158842e+01 7.92703001e+01 7.85018216e+01 | -3.10158842e+01 7.92703001e+01 7.85018216e+01 11 2.30126675e+01 -3.20734236e+01 1.97100690e+01 | 2.30126675e+01 -3.20734236e+01 1.97100690e+01 12 7.09451568e+01 6.16696211e+01 -2.89655998e+01 | 7.09451568e+01 6.16696211e+01 -2.89655998e+01 13 -6.29419401e+01 -1.08866498e+02 -6.92462907e+01 | -6.29419401e+01 -1.08866498e+02 -6.92462907e+01 14 -3.10158842e+01 7.92703001e+01 7.85018216e+01 | -3.10158842e+01 7.92703001e+01 7.85018216e+01 15 2.30126675e+01 -3.20734236e+01 1.97100690e+01 | 2.30126675e+01 -3.20734236e+01 1.97100690e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFT (Configuration in file "config-Cd-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 127.307168841 2^p V(r_1,...,r_N) = 127.307168841 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.97311753e+01 -3.18352239e+01 -3.32762463e+01 | -3.97311753e+01 -3.18352239e+01 -3.32762463e+01 1 9.56784918e+01 1.78221625e+01 -8.04715882e+01 | 9.56784918e+01 1.78221625e+01 -8.04715882e+01 2 2.03087619e+01 -1.49418870e+01 3.17540099e+01 | 2.03087619e+01 -1.49418870e+01 3.17540099e+01 3 -7.62560785e+01 2.89549485e+01 8.19938246e+01 | -7.62560785e+01 2.89549485e+01 8.19938246e+01 4 -3.97311753e+01 -3.18352239e+01 -3.32762463e+01 | -3.97311753e+01 -3.18352239e+01 -3.32762463e+01 5 9.56784918e+01 1.78221625e+01 -8.04715882e+01 | 9.56784918e+01 1.78221625e+01 -8.04715882e+01 6 2.03087619e+01 -1.49418870e+01 3.17540099e+01 | 2.03087619e+01 -1.49418870e+01 3.17540099e+01 7 -7.62560785e+01 2.89549485e+01 8.19938246e+01 | -7.62560785e+01 2.89549485e+01 8.19938246e+01 8 -3.97311753e+01 -3.18352239e+01 -3.32762463e+01 | -3.97311753e+01 -3.18352239e+01 -3.32762463e+01 9 9.56784918e+01 1.78221625e+01 -8.04715882e+01 | 9.56784918e+01 1.78221625e+01 -8.04715882e+01 10 2.03087619e+01 -1.49418870e+01 3.17540099e+01 | 2.03087619e+01 -1.49418870e+01 3.17540099e+01 11 -7.62560785e+01 2.89549485e+01 8.19938246e+01 | -7.62560785e+01 2.89549485e+01 8.19938246e+01 12 -3.97311753e+01 -3.18352239e+01 -3.32762463e+01 | -3.97311753e+01 -3.18352239e+01 -3.32762463e+01 13 9.56784918e+01 1.78221625e+01 -8.04715882e+01 | 9.56784918e+01 1.78221625e+01 -8.04715882e+01 14 2.03087619e+01 -1.49418870e+01 3.17540099e+01 | 2.03087619e+01 -1.49418870e+01 3.17540099e+01 15 -7.62560785e+01 2.89549485e+01 8.19938246e+01 | -7.62560785e+01 2.89549485e+01 8.19938246e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFF (Configuration in file "config-Cd-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 30.7115661821 2^p V(r_1,...,r_N) = 30.7115661821 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.38255139e+01 -2.39481965e+00 -5.32365559e+01 | 4.38255139e+01 -2.39481965e+00 -5.32365559e+01 1 -9.12348900e+00 7.47875995e+00 -1.28844141e+01 | -9.12348900e+00 7.47875995e+00 -1.28844141e+01 2 -4.09202494e+01 -9.46063294e+00 5.44774664e+01 | -4.09202494e+01 -9.46063294e+00 5.44774664e+01 3 6.21822453e+00 4.37669263e+00 1.16435036e+01 | 6.21822453e+00 4.37669263e+00 1.16435036e+01 4 4.38255139e+01 -2.39481965e+00 -5.32365559e+01 | 4.38255139e+01 -2.39481965e+00 -5.32365559e+01 5 -9.12348900e+00 7.47875995e+00 -1.28844141e+01 | -9.12348900e+00 7.47875995e+00 -1.28844141e+01 6 -4.09202494e+01 -9.46063294e+00 5.44774664e+01 | -4.09202494e+01 -9.46063294e+00 5.44774664e+01 7 6.21822453e+00 4.37669263e+00 1.16435036e+01 | 6.21822453e+00 4.37669263e+00 1.16435036e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTT (Configuration in file "config-Cd-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 176.036049704 2^p V(r_1,...,r_N) = 176.036049704 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.98456102e+01 2.45749704e+01 -8.03911470e+00 | -2.98456102e+01 2.45749704e+01 -8.03911470e+00 1 7.76089239e+01 2.21850201e+01 -7.96332278e+00 | 7.76089239e+01 2.21850201e+01 -7.96332278e+00 2 8.40821492e+01 -8.47614736e+01 -1.23358292e+01 | 8.40821492e+01 -8.47614736e+01 -1.23358292e+01 3 -1.31845463e+02 3.80014831e+01 2.83382667e+01 | -1.31845463e+02 3.80014831e+01 2.83382667e+01 4 -2.98456102e+01 2.45749704e+01 -8.03911470e+00 | -2.98456102e+01 2.45749704e+01 -8.03911470e+00 5 7.76089239e+01 2.21850201e+01 -7.96332278e+00 | 7.76089239e+01 2.21850201e+01 -7.96332278e+00 6 8.40821492e+01 -8.47614736e+01 -1.23358292e+01 | 8.40821492e+01 -8.47614736e+01 -1.23358292e+01 7 -1.31845463e+02 3.80014831e+01 2.83382667e+01 | -1.31845463e+02 3.80014831e+01 2.83382667e+01 8 -2.98456102e+01 2.45749704e+01 -8.03911470e+00 | -2.98456102e+01 2.45749704e+01 -8.03911470e+00 9 7.76089239e+01 2.21850201e+01 -7.96332278e+00 | 7.76089239e+01 2.21850201e+01 -7.96332278e+00 10 8.40821492e+01 -8.47614736e+01 -1.23358292e+01 | 8.40821492e+01 -8.47614736e+01 -1.23358292e+01 11 -1.31845463e+02 3.80014831e+01 2.83382667e+01 | -1.31845463e+02 3.80014831e+01 2.83382667e+01 12 -2.98456102e+01 2.45749704e+01 -8.03911470e+00 | -2.98456102e+01 2.45749704e+01 -8.03911470e+00 13 7.76089239e+01 2.21850201e+01 -7.96332278e+00 | 7.76089239e+01 2.21850201e+01 -7.96332278e+00 14 8.40821492e+01 -8.47614736e+01 -1.23358292e+01 | 8.40821492e+01 -8.47614736e+01 -1.23358292e+01 15 -1.31845463e+02 3.80014831e+01 2.83382667e+01 | -1.31845463e+02 3.80014831e+01 2.83382667e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTF (Configuration in file "config-Cd-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 135.473154371 2^p V(r_1,...,r_N) = 135.473154371 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.52675308e+01 -6.38604772e+01 -5.12051940e+01 | -7.52675308e+01 -6.38604772e+01 -5.12051940e+01 1 2.43544940e+02 6.49403774e+01 -1.89228599e+02 | 2.43544940e+02 6.49403774e+01 -1.89228599e+02 2 3.40302956e+01 -5.33370462e+01 7.04934685e+01 | 3.40302956e+01 -5.33370462e+01 7.04934685e+01 3 -2.02307705e+02 5.22571460e+01 1.69940324e+02 | -2.02307705e+02 5.22571460e+01 1.69940324e+02 4 -7.52675308e+01 -6.38604772e+01 -5.12051940e+01 | -7.52675308e+01 -6.38604772e+01 -5.12051940e+01 5 2.43544940e+02 6.49403774e+01 -1.89228599e+02 | 2.43544940e+02 6.49403774e+01 -1.89228599e+02 6 3.40302956e+01 -5.33370462e+01 7.04934685e+01 | 3.40302956e+01 -5.33370462e+01 7.04934685e+01 7 -2.02307705e+02 5.22571460e+01 1.69940324e+02 | -2.02307705e+02 5.22571460e+01 1.69940324e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FFT (Configuration in file "config-Cd-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 88.532861109 2^p V(r_1,...,r_N) = 88.532861109 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.32215422e+01 -1.42873820e+02 1.64034787e+02 | -3.32215422e+01 -1.42873820e+02 1.64034787e+02 1 1.75268213e+01 3.79042837e+01 2.76332574e+01 | 1.75268213e+01 3.79042837e+01 2.76332574e+01 2 4.60257924e+01 -4.39971052e+01 -4.02351864e+01 | 4.60257924e+01 -4.39971052e+01 -4.02351864e+01 3 -3.03310715e+01 1.48966641e+02 -1.51432858e+02 | -3.03310715e+01 1.48966641e+02 -1.51432858e+02 4 -3.32215422e+01 -1.42873820e+02 1.64034787e+02 | -3.32215422e+01 -1.42873820e+02 1.64034787e+02 5 1.75268213e+01 3.79042837e+01 2.76332574e+01 | 1.75268213e+01 3.79042837e+01 2.76332574e+01 6 4.60257924e+01 -4.39971052e+01 -4.02351864e+01 | 4.60257924e+01 -4.39971052e+01 -4.02351864e+01 7 -3.03310715e+01 1.48966641e+02 -1.51432858e+02 | -3.03310715e+01 1.48966641e+02 -1.51432858e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = TTT (Configuration in file "config-Ce-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 618277686.068 2^p V(r_1,...,r_N) = 618277686.068 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.09311064e+08 -3.99126979e+08 -3.26857050e+07 | -5.09311064e+08 -3.99126979e+08 -3.26857050e+07 1 4.27195702e+08 3.95002751e+08 -1.47726324e+08 | 4.27195702e+08 3.95002751e+08 -1.47726324e+08 2 1.15421802e+08 -7.74919482e+07 8.29943634e+07 | 1.15421802e+08 -7.74919482e+07 8.29943634e+07 3 -3.33064397e+07 8.16161760e+07 9.74176658e+07 | -3.33064397e+07 8.16161760e+07 9.74176658e+07 4 -5.09311064e+08 -3.99126979e+08 -3.26857050e+07 | -5.09311064e+08 -3.99126979e+08 -3.26857050e+07 5 4.27195702e+08 3.95002751e+08 -1.47726324e+08 | 4.27195702e+08 3.95002751e+08 -1.47726324e+08 6 1.15421802e+08 -7.74919482e+07 8.29943634e+07 | 1.15421802e+08 -7.74919482e+07 8.29943634e+07 7 -3.33064397e+07 8.16161760e+07 9.74176658e+07 | -3.33064397e+07 8.16161760e+07 9.74176658e+07 8 -5.09311064e+08 -3.99126979e+08 -3.26857050e+07 | -5.09311064e+08 -3.99126979e+08 -3.26857050e+07 9 4.27195702e+08 3.95002751e+08 -1.47726324e+08 | 4.27195702e+08 3.95002751e+08 -1.47726324e+08 10 1.15421802e+08 -7.74919482e+07 8.29943634e+07 | 1.15421802e+08 -7.74919482e+07 8.29943634e+07 11 -3.33064397e+07 8.16161760e+07 9.74176658e+07 | -3.33064397e+07 8.16161760e+07 9.74176658e+07 12 -5.09311064e+08 -3.99126979e+08 -3.26857050e+07 | -5.09311064e+08 -3.99126979e+08 -3.26857050e+07 13 4.27195702e+08 3.95002751e+08 -1.47726324e+08 | 4.27195702e+08 3.95002751e+08 -1.47726324e+08 14 1.15421802e+08 -7.74919482e+07 8.29943634e+07 | 1.15421802e+08 -7.74919482e+07 8.29943634e+07 15 -3.33064397e+07 8.16161760e+07 9.74176658e+07 | -3.33064397e+07 8.16161760e+07 9.74176658e+07 16 -5.09311064e+08 -3.99126979e+08 -3.26857050e+07 | -5.09311064e+08 -3.99126979e+08 -3.26857050e+07 17 4.27195702e+08 3.95002751e+08 -1.47726324e+08 | 4.27195702e+08 3.95002751e+08 -1.47726324e+08 18 1.15421802e+08 -7.74919482e+07 8.29943634e+07 | 1.15421802e+08 -7.74919482e+07 8.29943634e+07 19 -3.33064397e+07 8.16161760e+07 9.74176658e+07 | -3.33064397e+07 8.16161760e+07 9.74176658e+07 20 -5.09311064e+08 -3.99126979e+08 -3.26857050e+07 | -5.09311064e+08 -3.99126979e+08 -3.26857050e+07 21 4.27195702e+08 3.95002751e+08 -1.47726324e+08 | 4.27195702e+08 3.95002751e+08 -1.47726324e+08 22 1.15421802e+08 -7.74919482e+07 8.29943634e+07 | 1.15421802e+08 -7.74919482e+07 8.29943634e+07 23 -3.33064397e+07 8.16161760e+07 9.74176658e+07 | -3.33064397e+07 8.16161760e+07 9.74176658e+07 24 -5.09311064e+08 -3.99126979e+08 -3.26857050e+07 | -5.09311064e+08 -3.99126979e+08 -3.26857050e+07 25 4.27195702e+08 3.95002751e+08 -1.47726324e+08 | 4.27195702e+08 3.95002751e+08 -1.47726324e+08 26 1.15421802e+08 -7.74919482e+07 8.29943634e+07 | 1.15421802e+08 -7.74919482e+07 8.29943634e+07 27 -3.33064397e+07 8.16161760e+07 9.74176658e+07 | -3.33064397e+07 8.16161760e+07 9.74176658e+07 28 -5.09311064e+08 -3.99126979e+08 -3.26857050e+07 | -5.09311064e+08 -3.99126979e+08 -3.26857050e+07 29 4.27195702e+08 3.95002751e+08 -1.47726324e+08 | 4.27195702e+08 3.95002751e+08 -1.47726324e+08 30 1.15421802e+08 -7.74919482e+07 8.29943634e+07 | 1.15421802e+08 -7.74919482e+07 8.29943634e+07 31 -3.33064397e+07 8.16161760e+07 9.74176658e+07 | -3.33064397e+07 8.16161760e+07 9.74176658e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = TTF (Configuration in file "config-Ce-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1410940.84506 2^p V(r_1,...,r_N) = 1410940.84506 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.38652832e+06 1.28897148e+06 -3.08681869e+05 | -1.38652832e+06 1.28897148e+06 -3.08681869e+05 1 1.44495747e+06 -1.27774693e+06 1.19691651e+05 | 1.44495747e+06 -1.27774693e+06 1.19691651e+05 2 1.93467629e+05 -6.07920325e+04 1.06865537e+05 | 1.93467629e+05 -6.07920325e+04 1.06865537e+05 3 -2.51896782e+05 4.95674820e+04 8.21246810e+04 | -2.51896782e+05 4.95674820e+04 8.21246810e+04 4 -1.38652832e+06 1.28897148e+06 -3.08681869e+05 | -1.38652832e+06 1.28897148e+06 -3.08681869e+05 5 1.44495747e+06 -1.27774693e+06 1.19691651e+05 | 1.44495747e+06 -1.27774693e+06 1.19691651e+05 6 1.93467629e+05 -6.07920325e+04 1.06865537e+05 | 1.93467629e+05 -6.07920325e+04 1.06865537e+05 7 -2.51896782e+05 4.95674820e+04 8.21246810e+04 | -2.51896782e+05 4.95674820e+04 8.21246810e+04 8 -1.38652832e+06 1.28897148e+06 -3.08681869e+05 | -1.38652832e+06 1.28897148e+06 -3.08681869e+05 9 1.44495747e+06 -1.27774693e+06 1.19691651e+05 | 1.44495747e+06 -1.27774693e+06 1.19691651e+05 10 1.93467629e+05 -6.07920325e+04 1.06865537e+05 | 1.93467629e+05 -6.07920325e+04 1.06865537e+05 11 -2.51896782e+05 4.95674820e+04 8.21246810e+04 | -2.51896782e+05 4.95674820e+04 8.21246810e+04 12 -1.38652832e+06 1.28897148e+06 -3.08681869e+05 | -1.38652832e+06 1.28897148e+06 -3.08681869e+05 13 1.44495747e+06 -1.27774693e+06 1.19691651e+05 | 1.44495747e+06 -1.27774693e+06 1.19691651e+05 14 1.93467629e+05 -6.07920325e+04 1.06865537e+05 | 1.93467629e+05 -6.07920325e+04 1.06865537e+05 15 -2.51896782e+05 4.95674820e+04 8.21246810e+04 | -2.51896782e+05 4.95674820e+04 8.21246810e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = TFT (Configuration in file "config-Ce-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 445656.111856 2^p V(r_1,...,r_N) = 445656.111857 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.07955829e+04 -4.13558016e+04 4.69382216e+04 | -5.07955829e+04 -4.13558016e+04 4.69382216e+04 1 2.06593205e+05 4.13067723e+04 1.21353709e+05 | 2.06593205e+05 4.13067723e+04 1.21353709e+05 2 6.45852380e+04 -6.42951199e+04 -4.39564814e+04 | 6.45852380e+04 -6.42951199e+04 -4.39564814e+04 3 -2.20382860e+05 6.43441491e+04 -1.24335449e+05 | -2.20382860e+05 6.43441491e+04 -1.24335449e+05 4 -5.07955829e+04 -4.13558016e+04 4.69382216e+04 | -5.07955829e+04 -4.13558016e+04 4.69382216e+04 5 2.06593205e+05 4.13067723e+04 1.21353709e+05 | 2.06593205e+05 4.13067723e+04 1.21353709e+05 6 6.45852380e+04 -6.42951199e+04 -4.39564814e+04 | 6.45852380e+04 -6.42951199e+04 -4.39564814e+04 7 -2.20382860e+05 6.43441491e+04 -1.24335449e+05 | -2.20382860e+05 6.43441491e+04 -1.24335449e+05 8 -5.07955829e+04 -4.13558016e+04 4.69382216e+04 | -5.07955829e+04 -4.13558016e+04 4.69382216e+04 9 2.06593205e+05 4.13067723e+04 1.21353709e+05 | 2.06593205e+05 4.13067723e+04 1.21353709e+05 10 6.45852380e+04 -6.42951199e+04 -4.39564814e+04 | 6.45852380e+04 -6.42951199e+04 -4.39564814e+04 11 -2.20382860e+05 6.43441491e+04 -1.24335449e+05 | -2.20382860e+05 6.43441491e+04 -1.24335449e+05 12 -5.07955829e+04 -4.13558016e+04 4.69382216e+04 | -5.07955829e+04 -4.13558016e+04 4.69382216e+04 13 2.06593205e+05 4.13067723e+04 1.21353709e+05 | 2.06593205e+05 4.13067723e+04 1.21353709e+05 14 6.45852380e+04 -6.42951199e+04 -4.39564814e+04 | 6.45852380e+04 -6.42951199e+04 -4.39564814e+04 15 -2.20382860e+05 6.43441491e+04 -1.24335449e+05 | -2.20382860e+05 6.43441491e+04 -1.24335449e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = TFF (Configuration in file "config-Ce-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 194682.699325 2^p V(r_1,...,r_N) = 194682.699325 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.37421007e+05 -7.05761645e+04 -2.39459878e+05 | -1.37421007e+05 -7.05761645e+04 -2.39459878e+05 1 2.54491206e+04 3.18288937e+04 -3.61802354e+04 | 2.54491206e+04 3.18288937e+04 -3.61802354e+04 2 2.46967205e+05 -1.81577473e+05 1.63918212e+05 | 2.46967205e+05 -1.81577473e+05 1.63918212e+05 3 -1.34995319e+05 2.20324743e+05 1.11721902e+05 | -1.34995319e+05 2.20324743e+05 1.11721902e+05 4 -1.37421007e+05 -7.05761645e+04 -2.39459878e+05 | -1.37421007e+05 -7.05761645e+04 -2.39459878e+05 5 2.54491206e+04 3.18288937e+04 -3.61802354e+04 | 2.54491206e+04 3.18288937e+04 -3.61802354e+04 6 2.46967205e+05 -1.81577473e+05 1.63918212e+05 | 2.46967205e+05 -1.81577473e+05 1.63918212e+05 7 -1.34995319e+05 2.20324743e+05 1.11721902e+05 | -1.34995319e+05 2.20324743e+05 1.11721902e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = FTT (Configuration in file "config-Ce-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1182978.85292 2^p V(r_1,...,r_N) = 1182978.85292 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.57438649e+05 -5.28309237e+05 -2.05008943e+05 | -4.57438649e+05 -5.28309237e+05 -2.05008943e+05 1 5.11231568e+05 6.11369047e+05 -4.40904223e+05 | 5.11231568e+05 6.11369047e+05 -4.40904223e+05 2 2.63025674e+05 -3.30845817e+05 3.18885097e+05 | 2.63025674e+05 -3.30845817e+05 3.18885097e+05 3 -3.16818594e+05 2.47786008e+05 3.27028069e+05 | -3.16818594e+05 2.47786008e+05 3.27028069e+05 4 -4.57438649e+05 -5.28309237e+05 -2.05008943e+05 | -4.57438649e+05 -5.28309237e+05 -2.05008943e+05 5 5.11231568e+05 6.11369047e+05 -4.40904223e+05 | 5.11231568e+05 6.11369047e+05 -4.40904223e+05 6 2.63025674e+05 -3.30845817e+05 3.18885097e+05 | 2.63025674e+05 -3.30845817e+05 3.18885097e+05 7 -3.16818594e+05 2.47786008e+05 3.27028069e+05 | -3.16818594e+05 2.47786008e+05 3.27028069e+05 8 -4.57438649e+05 -5.28309237e+05 -2.05008943e+05 | -4.57438649e+05 -5.28309237e+05 -2.05008943e+05 9 5.11231568e+05 6.11369047e+05 -4.40904223e+05 | 5.11231568e+05 6.11369047e+05 -4.40904223e+05 10 2.63025674e+05 -3.30845817e+05 3.18885097e+05 | 2.63025674e+05 -3.30845817e+05 3.18885097e+05 11 -3.16818594e+05 2.47786008e+05 3.27028069e+05 | -3.16818594e+05 2.47786008e+05 3.27028069e+05 12 -4.57438649e+05 -5.28309237e+05 -2.05008943e+05 | -4.57438649e+05 -5.28309237e+05 -2.05008943e+05 13 5.11231568e+05 6.11369047e+05 -4.40904223e+05 | 5.11231568e+05 6.11369047e+05 -4.40904223e+05 14 2.63025674e+05 -3.30845817e+05 3.18885097e+05 | 2.63025674e+05 -3.30845817e+05 3.18885097e+05 15 -3.16818594e+05 2.47786008e+05 3.27028069e+05 | -3.16818594e+05 2.47786008e+05 3.27028069e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = FTF (Configuration in file "config-Ce-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 471539.328775 2^p V(r_1,...,r_N) = 471539.328775 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.32144316e+05 -1.30398810e+05 -1.25590757e+05 | -1.32144316e+05 -1.30398810e+05 -1.25590757e+05 1 1.34091049e+05 9.02133342e+04 -3.78431426e+04 | 1.34091049e+05 9.02133342e+04 -3.78431426e+04 2 1.05343677e+06 -8.02997404e+05 8.32148127e+04 | 1.05343677e+06 -8.02997404e+05 8.32148127e+04 3 -1.05538350e+06 8.43182881e+05 8.02190871e+04 | -1.05538350e+06 8.43182881e+05 8.02190871e+04 4 -1.32144316e+05 -1.30398810e+05 -1.25590757e+05 | -1.32144316e+05 -1.30398810e+05 -1.25590757e+05 5 1.34091049e+05 9.02133342e+04 -3.78431426e+04 | 1.34091049e+05 9.02133342e+04 -3.78431426e+04 6 1.05343677e+06 -8.02997404e+05 8.32148127e+04 | 1.05343677e+06 -8.02997404e+05 8.32148127e+04 7 -1.05538350e+06 8.43182881e+05 8.02190871e+04 | -1.05538350e+06 8.43182881e+05 8.02190871e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = FFT (Configuration in file "config-Ce-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 476154.891241 2^p V(r_1,...,r_N) = 476154.891241 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.96820630e+05 -1.78043111e+05 2.47308205e+05 | -3.96820630e+05 -1.78043111e+05 2.47308205e+05 1 4.86759061e+05 1.05632778e+05 3.44209385e+05 | 4.86759061e+05 1.05632778e+05 3.44209385e+05 2 4.34165396e+05 -8.78251697e+04 -1.98941602e+05 | 4.34165396e+05 -8.78251697e+04 -1.98941602e+05 3 -5.24103827e+05 1.60235503e+05 -3.92575988e+05 | -5.24103827e+05 1.60235503e+05 -3.92575988e+05 4 -3.96820630e+05 -1.78043111e+05 2.47308205e+05 | -3.96820630e+05 -1.78043111e+05 2.47308205e+05 5 4.86759061e+05 1.05632778e+05 3.44209385e+05 | 4.86759061e+05 1.05632778e+05 3.44209385e+05 6 4.34165396e+05 -8.78251697e+04 -1.98941602e+05 | 4.34165396e+05 -8.78251697e+04 -1.98941602e+05 7 -5.24103827e+05 1.60235503e+05 -3.92575988e+05 | -5.24103827e+05 1.60235503e+05 -3.92575988e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf, PBC = TTT (Configuration in file "config-Cf-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4779897722.68 2^p V(r_1,...,r_N) = 4779897722.68 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.45182078e+09 -5.08530583e+09 -8.49340586e+09 | -5.45182078e+09 -5.08530583e+09 -8.49340586e+09 1 -4.57800270e+07 1.88707048e+08 -2.91473376e+08 | -4.57800270e+07 1.88707048e+08 -2.91473376e+08 2 1.47374665e+08 -2.06889414e+08 2.73938658e+08 | 1.47374665e+08 -2.06889414e+08 2.73938658e+08 3 5.35022614e+09 5.10348820e+09 8.51094058e+09 | 5.35022614e+09 5.10348820e+09 8.51094058e+09 4 -5.45182078e+09 -5.08530583e+09 -8.49340586e+09 | -5.45182078e+09 -5.08530583e+09 -8.49340586e+09 5 -4.57800270e+07 1.88707048e+08 -2.91473376e+08 | -4.57800270e+07 1.88707048e+08 -2.91473376e+08 6 1.47374665e+08 -2.06889414e+08 2.73938658e+08 | 1.47374665e+08 -2.06889414e+08 2.73938658e+08 7 5.35022614e+09 5.10348820e+09 8.51094058e+09 | 5.35022614e+09 5.10348820e+09 8.51094058e+09 8 -5.45182078e+09 -5.08530583e+09 -8.49340586e+09 | -5.45182078e+09 -5.08530583e+09 -8.49340586e+09 9 -4.57800270e+07 1.88707048e+08 -2.91473376e+08 | -4.57800270e+07 1.88707048e+08 -2.91473376e+08 10 1.47374665e+08 -2.06889414e+08 2.73938658e+08 | 1.47374665e+08 -2.06889414e+08 2.73938658e+08 11 5.35022614e+09 5.10348820e+09 8.51094058e+09 | 5.35022614e+09 5.10348820e+09 8.51094058e+09 12 -5.45182078e+09 -5.08530583e+09 -8.49340586e+09 | -5.45182078e+09 -5.08530583e+09 -8.49340586e+09 13 -4.57800270e+07 1.88707048e+08 -2.91473376e+08 | -4.57800270e+07 1.88707048e+08 -2.91473376e+08 14 1.47374665e+08 -2.06889414e+08 2.73938658e+08 | 1.47374665e+08 -2.06889414e+08 2.73938658e+08 15 5.35022614e+09 5.10348820e+09 8.51094058e+09 | 5.35022614e+09 5.10348820e+09 8.51094058e+09 16 -5.45182078e+09 -5.08530583e+09 -8.49340586e+09 | -5.45182078e+09 -5.08530583e+09 -8.49340586e+09 17 -4.57800270e+07 1.88707048e+08 -2.91473376e+08 | -4.57800270e+07 1.88707048e+08 -2.91473376e+08 18 1.47374665e+08 -2.06889414e+08 2.73938658e+08 | 1.47374665e+08 -2.06889414e+08 2.73938658e+08 19 5.35022614e+09 5.10348820e+09 8.51094058e+09 | 5.35022614e+09 5.10348820e+09 8.51094058e+09 20 -5.45182078e+09 -5.08530583e+09 -8.49340586e+09 | -5.45182078e+09 -5.08530583e+09 -8.49340586e+09 21 -4.57800270e+07 1.88707048e+08 -2.91473376e+08 | -4.57800270e+07 1.88707048e+08 -2.91473376e+08 22 1.47374665e+08 -2.06889414e+08 2.73938658e+08 | 1.47374665e+08 -2.06889414e+08 2.73938658e+08 23 5.35022614e+09 5.10348820e+09 8.51094058e+09 | 5.35022614e+09 5.10348820e+09 8.51094058e+09 24 -5.45182078e+09 -5.08530583e+09 -8.49340586e+09 | -5.45182078e+09 -5.08530583e+09 -8.49340586e+09 25 -4.57800270e+07 1.88707048e+08 -2.91473376e+08 | -4.57800270e+07 1.88707048e+08 -2.91473376e+08 26 1.47374665e+08 -2.06889414e+08 2.73938658e+08 | 1.47374665e+08 -2.06889414e+08 2.73938658e+08 27 5.35022614e+09 5.10348820e+09 8.51094058e+09 | 5.35022614e+09 5.10348820e+09 8.51094058e+09 28 -5.45182078e+09 -5.08530583e+09 -8.49340586e+09 | -5.45182078e+09 -5.08530583e+09 -8.49340586e+09 29 -4.57800270e+07 1.88707048e+08 -2.91473376e+08 | -4.57800270e+07 1.88707048e+08 -2.91473376e+08 30 1.47374665e+08 -2.06889414e+08 2.73938658e+08 | 1.47374665e+08 -2.06889414e+08 2.73938658e+08 31 5.35022614e+09 5.10348820e+09 8.51094058e+09 | 5.35022614e+09 5.10348820e+09 8.51094058e+09 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf, PBC = TTF (Configuration in file "config-Cf-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16626.986814 2^p V(r_1,...,r_N) = 16626.986814 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.02281730e+03 1.20673720e+03 -1.74620764e+03 | 1.02281730e+03 1.20673720e+03 -1.74620764e+03 1 -1.32718979e+03 3.72652504e+03 -7.60266968e+03 | -1.32718979e+03 3.72652504e+03 -7.60266968e+03 2 -5.90284574e+03 -1.10568474e+04 5.86262346e+03 | -5.90284574e+03 -1.10568474e+04 5.86262346e+03 3 6.20721823e+03 6.12358512e+03 3.48625386e+03 | 6.20721823e+03 6.12358512e+03 3.48625386e+03 4 1.02281730e+03 1.20673720e+03 -1.74620764e+03 | 1.02281730e+03 1.20673720e+03 -1.74620764e+03 5 -1.32718979e+03 3.72652504e+03 -7.60266968e+03 | -1.32718979e+03 3.72652504e+03 -7.60266968e+03 6 -5.90284574e+03 -1.10568474e+04 5.86262346e+03 | -5.90284574e+03 -1.10568474e+04 5.86262346e+03 7 6.20721823e+03 6.12358512e+03 3.48625386e+03 | 6.20721823e+03 6.12358512e+03 3.48625386e+03 8 1.02281730e+03 1.20673720e+03 -1.74620764e+03 | 1.02281730e+03 1.20673720e+03 -1.74620764e+03 9 -1.32718979e+03 3.72652504e+03 -7.60266968e+03 | -1.32718979e+03 3.72652504e+03 -7.60266968e+03 10 -5.90284574e+03 -1.10568474e+04 5.86262346e+03 | -5.90284574e+03 -1.10568474e+04 5.86262346e+03 11 6.20721823e+03 6.12358512e+03 3.48625386e+03 | 6.20721823e+03 6.12358512e+03 3.48625386e+03 12 1.02281730e+03 1.20673720e+03 -1.74620764e+03 | 1.02281730e+03 1.20673720e+03 -1.74620764e+03 13 -1.32718979e+03 3.72652504e+03 -7.60266968e+03 | -1.32718979e+03 3.72652504e+03 -7.60266968e+03 14 -5.90284574e+03 -1.10568474e+04 5.86262346e+03 | -5.90284574e+03 -1.10568474e+04 5.86262346e+03 15 6.20721823e+03 6.12358512e+03 3.48625386e+03 | 6.20721823e+03 6.12358512e+03 3.48625386e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf, PBC = TFT (Configuration in file "config-Cf-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 32311.1872661 2^p V(r_1,...,r_N) = 32311.1872661 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.68315338e+03 -1.42022823e+04 -1.44872371e+04 | 3.68315338e+03 -1.42022823e+04 -1.44872371e+04 1 -2.98278197e+03 3.96779161e+03 2.36471440e+03 | -2.98278197e+03 3.96779161e+03 2.36471440e+03 2 -1.50133821e+04 -1.62671235e+04 1.41641398e+03 | -1.50133821e+04 -1.62671235e+04 1.41641398e+03 3 1.43130107e+04 2.65016142e+04 1.07061087e+04 | 1.43130107e+04 2.65016142e+04 1.07061087e+04 4 3.68315338e+03 -1.42022823e+04 -1.44872371e+04 | 3.68315338e+03 -1.42022823e+04 -1.44872371e+04 5 -2.98278197e+03 3.96779161e+03 2.36471440e+03 | -2.98278197e+03 3.96779161e+03 2.36471440e+03 6 -1.50133821e+04 -1.62671235e+04 1.41641398e+03 | -1.50133821e+04 -1.62671235e+04 1.41641398e+03 7 1.43130107e+04 2.65016142e+04 1.07061087e+04 | 1.43130107e+04 2.65016142e+04 1.07061087e+04 8 3.68315338e+03 -1.42022823e+04 -1.44872371e+04 | 3.68315338e+03 -1.42022823e+04 -1.44872371e+04 9 -2.98278197e+03 3.96779161e+03 2.36471440e+03 | -2.98278197e+03 3.96779161e+03 2.36471440e+03 10 -1.50133821e+04 -1.62671235e+04 1.41641398e+03 | -1.50133821e+04 -1.62671235e+04 1.41641398e+03 11 1.43130107e+04 2.65016142e+04 1.07061087e+04 | 1.43130107e+04 2.65016142e+04 1.07061087e+04 12 3.68315338e+03 -1.42022823e+04 -1.44872371e+04 | 3.68315338e+03 -1.42022823e+04 -1.44872371e+04 13 -2.98278197e+03 3.96779161e+03 2.36471440e+03 | -2.98278197e+03 3.96779161e+03 2.36471440e+03 14 -1.50133821e+04 -1.62671235e+04 1.41641398e+03 | -1.50133821e+04 -1.62671235e+04 1.41641398e+03 15 1.43130107e+04 2.65016142e+04 1.07061087e+04 | 1.43130107e+04 2.65016142e+04 1.07061087e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf, PBC = TFF (Configuration in file "config-Cf-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 26044.8646876 2^p V(r_1,...,r_N) = 26044.8646876 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.85611430e+04 -2.85976392e+04 -2.52000474e+04 | 4.85611430e+04 -2.85976392e+04 -2.52000474e+04 1 -2.83786616e+04 2.98010181e+04 -1.02892867e+04 | -2.83786616e+04 2.98010181e+04 -1.02892867e+04 2 -2.21258964e+04 -1.11460985e+04 2.40887117e+04 | -2.21258964e+04 -1.11460985e+04 2.40887117e+04 3 1.94341494e+03 9.94271960e+03 1.14006225e+04 | 1.94341494e+03 9.94271960e+03 1.14006225e+04 4 4.85611430e+04 -2.85976392e+04 -2.52000474e+04 | 4.85611430e+04 -2.85976392e+04 -2.52000474e+04 5 -2.83786616e+04 2.98010181e+04 -1.02892867e+04 | -2.83786616e+04 2.98010181e+04 -1.02892867e+04 6 -2.21258964e+04 -1.11460985e+04 2.40887117e+04 | -2.21258964e+04 -1.11460985e+04 2.40887117e+04 7 1.94341494e+03 9.94271960e+03 1.14006225e+04 | 1.94341494e+03 9.94271960e+03 1.14006225e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf, PBC = FTT (Configuration in file "config-Cf-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7525.07588322 2^p V(r_1,...,r_N) = 7525.07588322 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.29090896e+03 -1.76541964e+03 3.32248315e+02 | -2.29090896e+03 -1.76541964e+03 3.32248315e+02 1 1.93766768e+03 2.46458220e+03 -1.42651776e+03 | 1.93766768e+03 2.46458220e+03 -1.42651776e+03 2 1.34617381e+03 -1.46105528e+03 1.71615027e+03 | 1.34617381e+03 -1.46105528e+03 1.71615027e+03 3 -9.92932532e+02 7.61892714e+02 -6.21880816e+02 | -9.92932532e+02 7.61892714e+02 -6.21880816e+02 4 -2.29090896e+03 -1.76541964e+03 3.32248315e+02 | -2.29090896e+03 -1.76541964e+03 3.32248315e+02 5 1.93766768e+03 2.46458220e+03 -1.42651776e+03 | 1.93766768e+03 2.46458220e+03 -1.42651776e+03 6 1.34617381e+03 -1.46105528e+03 1.71615027e+03 | 1.34617381e+03 -1.46105528e+03 1.71615027e+03 7 -9.92932532e+02 7.61892714e+02 -6.21880816e+02 | -9.92932532e+02 7.61892714e+02 -6.21880816e+02 8 -2.29090896e+03 -1.76541964e+03 3.32248315e+02 | -2.29090896e+03 -1.76541964e+03 3.32248315e+02 9 1.93766768e+03 2.46458220e+03 -1.42651776e+03 | 1.93766768e+03 2.46458220e+03 -1.42651776e+03 10 1.34617381e+03 -1.46105528e+03 1.71615027e+03 | 1.34617381e+03 -1.46105528e+03 1.71615027e+03 11 -9.92932532e+02 7.61892714e+02 -6.21880816e+02 | -9.92932532e+02 7.61892714e+02 -6.21880816e+02 12 -2.29090896e+03 -1.76541964e+03 3.32248315e+02 | -2.29090896e+03 -1.76541964e+03 3.32248315e+02 13 1.93766768e+03 2.46458220e+03 -1.42651776e+03 | 1.93766768e+03 2.46458220e+03 -1.42651776e+03 14 1.34617381e+03 -1.46105528e+03 1.71615027e+03 | 1.34617381e+03 -1.46105528e+03 1.71615027e+03 15 -9.92932532e+02 7.61892714e+02 -6.21880816e+02 | -9.92932532e+02 7.61892714e+02 -6.21880816e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf, PBC = FTF (Configuration in file "config-Cf-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2262.44255604 2^p V(r_1,...,r_N) = 2262.44255604 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.19276918e+03 4.37365567e+02 -1.42912929e+03 | -1.19276918e+03 4.37365567e+02 -1.42912929e+03 1 1.79177960e+03 -6.27290881e+02 -1.21735464e+03 | 1.79177960e+03 -6.27290881e+02 -1.21735464e+03 2 1.32599593e+03 5.20444740e+02 1.18975361e+03 | 1.32599593e+03 5.20444740e+02 1.18975361e+03 3 -1.92500635e+03 -3.30519426e+02 1.45673032e+03 | -1.92500635e+03 -3.30519426e+02 1.45673032e+03 4 -1.19276918e+03 4.37365567e+02 -1.42912929e+03 | -1.19276918e+03 4.37365567e+02 -1.42912929e+03 5 1.79177960e+03 -6.27290881e+02 -1.21735464e+03 | 1.79177960e+03 -6.27290881e+02 -1.21735464e+03 6 1.32599593e+03 5.20444740e+02 1.18975361e+03 | 1.32599593e+03 5.20444740e+02 1.18975361e+03 7 -1.92500635e+03 -3.30519426e+02 1.45673032e+03 | -1.92500635e+03 -3.30519426e+02 1.45673032e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf, PBC = FFT (Configuration in file "config-Cf-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2213.49802593 2^p V(r_1,...,r_N) = 2213.49802593 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.30006468e+03 -2.80732668e+03 1.90712806e+03 | -1.30006468e+03 -2.80732668e+03 1.90712806e+03 1 1.34852231e+03 5.15255274e+02 -7.63124472e+02 | 1.34852231e+03 5.15255274e+02 -7.63124472e+02 2 3.77408884e+02 -4.96458285e+02 3.73640477e+01 | 3.77408884e+02 -4.96458285e+02 3.73640477e+01 3 -4.25866511e+02 2.78852969e+03 -1.18136764e+03 | -4.25866511e+02 2.78852969e+03 -1.18136764e+03 4 -1.30006468e+03 -2.80732668e+03 1.90712806e+03 | -1.30006468e+03 -2.80732668e+03 1.90712806e+03 5 1.34852231e+03 5.15255274e+02 -7.63124472e+02 | 1.34852231e+03 5.15255274e+02 -7.63124472e+02 6 3.77408884e+02 -4.96458285e+02 3.73640477e+01 | 3.77408884e+02 -4.96458285e+02 3.73640477e+01 7 -4.25866511e+02 2.78852969e+03 -1.18136764e+03 | -4.25866511e+02 2.78852969e+03 -1.18136764e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TTT (Configuration in file "config-Cl-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 57624.7448199 2^p V(r_1,...,r_N) = 57624.7448199 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.90218294e+03 -1.31941464e+04 -7.59770452e+03 | -6.90218294e+03 -1.31941464e+04 -7.59770452e+03 1 7.52596098e+03 3.27416328e+04 -3.62407781e+04 | 7.52596098e+03 3.27416328e+04 -3.62407781e+04 2 1.50102779e+04 -2.33666320e+04 3.23081412e+04 | 1.50102779e+04 -2.33666320e+04 3.23081412e+04 3 -1.56340559e+04 3.81914555e+03 1.15303415e+04 | -1.56340559e+04 3.81914555e+03 1.15303415e+04 4 -6.90218294e+03 -1.31941464e+04 -7.59770452e+03 | -6.90218294e+03 -1.31941464e+04 -7.59770452e+03 5 7.52596098e+03 3.27416328e+04 -3.62407781e+04 | 7.52596098e+03 3.27416328e+04 -3.62407781e+04 6 1.50102779e+04 -2.33666320e+04 3.23081412e+04 | 1.50102779e+04 -2.33666320e+04 3.23081412e+04 7 -1.56340559e+04 3.81914555e+03 1.15303415e+04 | -1.56340559e+04 3.81914555e+03 1.15303415e+04 8 -6.90218294e+03 -1.31941464e+04 -7.59770452e+03 | -6.90218294e+03 -1.31941464e+04 -7.59770452e+03 9 7.52596098e+03 3.27416328e+04 -3.62407781e+04 | 7.52596098e+03 3.27416328e+04 -3.62407781e+04 10 1.50102779e+04 -2.33666320e+04 3.23081412e+04 | 1.50102779e+04 -2.33666320e+04 3.23081412e+04 11 -1.56340559e+04 3.81914555e+03 1.15303415e+04 | -1.56340559e+04 3.81914555e+03 1.15303415e+04 12 -6.90218294e+03 -1.31941464e+04 -7.59770452e+03 | -6.90218294e+03 -1.31941464e+04 -7.59770452e+03 13 7.52596098e+03 3.27416328e+04 -3.62407781e+04 | 7.52596098e+03 3.27416328e+04 -3.62407781e+04 14 1.50102779e+04 -2.33666320e+04 3.23081412e+04 | 1.50102779e+04 -2.33666320e+04 3.23081412e+04 15 -1.56340559e+04 3.81914555e+03 1.15303415e+04 | -1.56340559e+04 3.81914555e+03 1.15303415e+04 16 -6.90218294e+03 -1.31941464e+04 -7.59770452e+03 | -6.90218294e+03 -1.31941464e+04 -7.59770452e+03 17 7.52596098e+03 3.27416328e+04 -3.62407781e+04 | 7.52596098e+03 3.27416328e+04 -3.62407781e+04 18 1.50102779e+04 -2.33666320e+04 3.23081412e+04 | 1.50102779e+04 -2.33666320e+04 3.23081412e+04 19 -1.56340559e+04 3.81914555e+03 1.15303415e+04 | -1.56340559e+04 3.81914555e+03 1.15303415e+04 20 -6.90218294e+03 -1.31941464e+04 -7.59770452e+03 | -6.90218294e+03 -1.31941464e+04 -7.59770452e+03 21 7.52596098e+03 3.27416328e+04 -3.62407781e+04 | 7.52596098e+03 3.27416328e+04 -3.62407781e+04 22 1.50102779e+04 -2.33666320e+04 3.23081412e+04 | 1.50102779e+04 -2.33666320e+04 3.23081412e+04 23 -1.56340559e+04 3.81914555e+03 1.15303415e+04 | -1.56340559e+04 3.81914555e+03 1.15303415e+04 24 -6.90218294e+03 -1.31941464e+04 -7.59770452e+03 | -6.90218294e+03 -1.31941464e+04 -7.59770452e+03 25 7.52596098e+03 3.27416328e+04 -3.62407781e+04 | 7.52596098e+03 3.27416328e+04 -3.62407781e+04 26 1.50102779e+04 -2.33666320e+04 3.23081412e+04 | 1.50102779e+04 -2.33666320e+04 3.23081412e+04 27 -1.56340559e+04 3.81914555e+03 1.15303415e+04 | -1.56340559e+04 3.81914555e+03 1.15303415e+04 28 -6.90218294e+03 -1.31941464e+04 -7.59770452e+03 | -6.90218294e+03 -1.31941464e+04 -7.59770452e+03 29 7.52596098e+03 3.27416328e+04 -3.62407781e+04 | 7.52596098e+03 3.27416328e+04 -3.62407781e+04 30 1.50102779e+04 -2.33666320e+04 3.23081412e+04 | 1.50102779e+04 -2.33666320e+04 3.23081412e+04 31 -1.56340559e+04 3.81914555e+03 1.15303415e+04 | -1.56340559e+04 3.81914555e+03 1.15303415e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TTF (Configuration in file "config-Cl-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -73.461340438 2^p V(r_1,...,r_N) = -73.461340438 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.18093300e+02 1.26046945e+02 -5.00105919e+01 | -2.18093300e+02 1.26046945e+02 -5.00105919e+01 1 1.65203758e+02 -1.49824585e+02 -1.39011063e-01 | 1.65203758e+02 -1.49824585e+02 -1.39011063e-01 2 2.86230273e+02 -1.78717127e+02 5.16731826e+01 | 2.86230273e+02 -1.78717127e+02 5.16731826e+01 3 -2.33340732e+02 2.02494767e+02 -1.52357969e+00 | -2.33340732e+02 2.02494767e+02 -1.52357969e+00 4 -2.18093300e+02 1.26046945e+02 -5.00105919e+01 | -2.18093300e+02 1.26046945e+02 -5.00105919e+01 5 1.65203758e+02 -1.49824585e+02 -1.39011063e-01 | 1.65203758e+02 -1.49824585e+02 -1.39011063e-01 6 2.86230273e+02 -1.78717127e+02 5.16731826e+01 | 2.86230273e+02 -1.78717127e+02 5.16731826e+01 7 -2.33340732e+02 2.02494767e+02 -1.52357969e+00 | -2.33340732e+02 2.02494767e+02 -1.52357969e+00 8 -2.18093300e+02 1.26046945e+02 -5.00105919e+01 | -2.18093300e+02 1.26046945e+02 -5.00105919e+01 9 1.65203758e+02 -1.49824585e+02 -1.39011063e-01 | 1.65203758e+02 -1.49824585e+02 -1.39011063e-01 10 2.86230273e+02 -1.78717127e+02 5.16731826e+01 | 2.86230273e+02 -1.78717127e+02 5.16731826e+01 11 -2.33340732e+02 2.02494767e+02 -1.52357969e+00 | -2.33340732e+02 2.02494767e+02 -1.52357969e+00 12 -2.18093300e+02 1.26046945e+02 -5.00105919e+01 | -2.18093300e+02 1.26046945e+02 -5.00105919e+01 13 1.65203758e+02 -1.49824585e+02 -1.39011063e-01 | 1.65203758e+02 -1.49824585e+02 -1.39011063e-01 14 2.86230273e+02 -1.78717127e+02 5.16731826e+01 | 2.86230273e+02 -1.78717127e+02 5.16731826e+01 15 -2.33340732e+02 2.02494767e+02 -1.52357969e+00 | -2.33340732e+02 2.02494767e+02 -1.52357969e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TFT (Configuration in file "config-Cl-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -275.494689103 2^p V(r_1,...,r_N) = -275.494689103 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.63834801e+01 1.26016429e+01 -4.58323795e+01 | -1.63834801e+01 1.26016429e+01 -4.58323795e+01 1 -1.06216150e+01 -4.49942407e+00 -5.47283195e+00 | -1.06216150e+01 -4.49942407e+00 -5.47283195e+00 2 1.10418466e+01 -3.48646593e+00 5.62550447e+01 | 1.10418466e+01 -3.48646593e+00 5.62550447e+01 3 1.59632485e+01 -4.61575292e+00 -4.94983323e+00 | 1.59632485e+01 -4.61575292e+00 -4.94983323e+00 4 -1.63834801e+01 1.26016429e+01 -4.58323795e+01 | -1.63834801e+01 1.26016429e+01 -4.58323795e+01 5 -1.06216150e+01 -4.49942407e+00 -5.47283195e+00 | -1.06216150e+01 -4.49942407e+00 -5.47283195e+00 6 1.10418466e+01 -3.48646593e+00 5.62550447e+01 | 1.10418466e+01 -3.48646593e+00 5.62550447e+01 7 1.59632485e+01 -4.61575292e+00 -4.94983323e+00 | 1.59632485e+01 -4.61575292e+00 -4.94983323e+00 8 -1.63834801e+01 1.26016429e+01 -4.58323795e+01 | -1.63834801e+01 1.26016429e+01 -4.58323795e+01 9 -1.06216150e+01 -4.49942407e+00 -5.47283195e+00 | -1.06216150e+01 -4.49942407e+00 -5.47283195e+00 10 1.10418466e+01 -3.48646593e+00 5.62550447e+01 | 1.10418466e+01 -3.48646593e+00 5.62550447e+01 11 1.59632485e+01 -4.61575292e+00 -4.94983323e+00 | 1.59632485e+01 -4.61575292e+00 -4.94983323e+00 12 -1.63834801e+01 1.26016429e+01 -4.58323795e+01 | -1.63834801e+01 1.26016429e+01 -4.58323795e+01 13 -1.06216150e+01 -4.49942407e+00 -5.47283195e+00 | -1.06216150e+01 -4.49942407e+00 -5.47283195e+00 14 1.10418466e+01 -3.48646593e+00 5.62550447e+01 | 1.10418466e+01 -3.48646593e+00 5.62550447e+01 15 1.59632485e+01 -4.61575292e+00 -4.94983323e+00 | 1.59632485e+01 -4.61575292e+00 -4.94983323e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TFF (Configuration in file "config-Cl-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1049.87443695 2^p V(r_1,...,r_N) = 1049.87443695 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.80610061e+02 -3.30098112e+02 -2.05190224e+02 | -2.80610061e+02 -3.30098112e+02 -2.05190224e+02 1 2.36530722e+03 1.34022918e+03 -2.95108230e+03 | 2.36530722e+03 1.34022918e+03 -2.95108230e+03 2 2.70247862e+02 -1.54936461e+03 1.52916828e+03 | 2.70247862e+02 -1.54936461e+03 1.52916828e+03 3 -2.35494502e+03 5.39233542e+02 1.62710424e+03 | -2.35494502e+03 5.39233542e+02 1.62710424e+03 4 -2.80610061e+02 -3.30098112e+02 -2.05190224e+02 | -2.80610061e+02 -3.30098112e+02 -2.05190224e+02 5 2.36530722e+03 1.34022918e+03 -2.95108230e+03 | 2.36530722e+03 1.34022918e+03 -2.95108230e+03 6 2.70247862e+02 -1.54936461e+03 1.52916828e+03 | 2.70247862e+02 -1.54936461e+03 1.52916828e+03 7 -2.35494502e+03 5.39233542e+02 1.62710424e+03 | -2.35494502e+03 5.39233542e+02 1.62710424e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = FTT (Configuration in file "config-Cl-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -282.401671317 2^p V(r_1,...,r_N) = -282.401671317 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.73633338e+01 -1.09757020e+01 -6.87885144e+00 | 1.73633338e+01 -1.09757020e+01 -6.87885144e+00 1 -1.50300818e+01 -2.04387130e+01 -2.90705327e+01 | -1.50300818e+01 -2.04387130e+01 -2.90705327e+01 2 -1.43970808e+01 1.58627303e+01 2.67207853e+01 | -1.43970808e+01 1.58627303e+01 2.67207853e+01 3 1.20638288e+01 1.55516846e+01 9.22859885e+00 | 1.20638288e+01 1.55516846e+01 9.22859885e+00 4 1.73633338e+01 -1.09757020e+01 -6.87885144e+00 | 1.73633338e+01 -1.09757020e+01 -6.87885144e+00 5 -1.50300818e+01 -2.04387130e+01 -2.90705327e+01 | -1.50300818e+01 -2.04387130e+01 -2.90705327e+01 6 -1.43970808e+01 1.58627303e+01 2.67207853e+01 | -1.43970808e+01 1.58627303e+01 2.67207853e+01 7 1.20638288e+01 1.55516846e+01 9.22859885e+00 | 1.20638288e+01 1.55516846e+01 9.22859885e+00 8 1.73633338e+01 -1.09757020e+01 -6.87885144e+00 | 1.73633338e+01 -1.09757020e+01 -6.87885144e+00 9 -1.50300818e+01 -2.04387130e+01 -2.90705327e+01 | -1.50300818e+01 -2.04387130e+01 -2.90705327e+01 10 -1.43970808e+01 1.58627303e+01 2.67207853e+01 | -1.43970808e+01 1.58627303e+01 2.67207853e+01 11 1.20638288e+01 1.55516846e+01 9.22859885e+00 | 1.20638288e+01 1.55516846e+01 9.22859885e+00 12 1.73633338e+01 -1.09757020e+01 -6.87885144e+00 | 1.73633338e+01 -1.09757020e+01 -6.87885144e+00 13 -1.50300818e+01 -2.04387130e+01 -2.90705327e+01 | -1.50300818e+01 -2.04387130e+01 -2.90705327e+01 14 -1.43970808e+01 1.58627303e+01 2.67207853e+01 | -1.43970808e+01 1.58627303e+01 2.67207853e+01 15 1.20638288e+01 1.55516846e+01 9.22859885e+00 | 1.20638288e+01 1.55516846e+01 9.22859885e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = FTF (Configuration in file "config-Cl-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -63.8195536184 2^p V(r_1,...,r_N) = -63.8195536184 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.68183119e+01 3.41327594e+01 1.15616343e+01 | -3.68183119e+01 3.41327594e+01 1.15616343e+01 1 3.45240438e+01 -6.15317987e+01 -1.68959644e+01 | 3.45240438e+01 -6.15317987e+01 -1.68959644e+01 2 -9.40976016e+00 2.77225083e+01 1.87993537e+01 | -9.40976016e+00 2.77225083e+01 1.87993537e+01 3 1.17040282e+01 -3.23468958e-01 -1.34650235e+01 | 1.17040282e+01 -3.23468958e-01 -1.34650235e+01 4 -3.68183119e+01 3.41327594e+01 1.15616343e+01 | -3.68183119e+01 3.41327594e+01 1.15616343e+01 5 3.45240438e+01 -6.15317987e+01 -1.68959644e+01 | 3.45240438e+01 -6.15317987e+01 -1.68959644e+01 6 -9.40976016e+00 2.77225083e+01 1.87993537e+01 | -9.40976016e+00 2.77225083e+01 1.87993537e+01 7 1.17040282e+01 -3.23468958e-01 -1.34650235e+01 | 1.17040282e+01 -3.23468958e-01 -1.34650235e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = FFT (Configuration in file "config-Cl-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -71.3985457373 2^p V(r_1,...,r_N) = -71.3985457373 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.11355293e+01 1.40915704e+01 -2.53320826e-01 | 1.11355293e+01 1.40915704e+01 -2.53320826e-01 1 -1.04831419e+01 2.33621162e-02 1.11970609e+01 | -1.04831419e+01 2.33621162e-02 1.11970609e+01 2 -9.79457751e+00 -2.88690901e+00 -1.02266271e+01 | -9.79457751e+00 -2.88690901e+00 -1.02266271e+01 3 9.14219014e+00 -1.12280235e+01 -7.17113041e-01 | 9.14219014e+00 -1.12280235e+01 -7.17113041e-01 4 1.11355293e+01 1.40915704e+01 -2.53320826e-01 | 1.11355293e+01 1.40915704e+01 -2.53320826e-01 5 -1.04831419e+01 2.33621162e-02 1.11970609e+01 | -1.04831419e+01 2.33621162e-02 1.11970609e+01 6 -9.79457751e+00 -2.88690901e+00 -1.02266271e+01 | -9.79457751e+00 -2.88690901e+00 -1.02266271e+01 7 9.14219014e+00 -1.12280235e+01 -7.17113041e-01 | 9.14219014e+00 -1.12280235e+01 -7.17113041e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm, PBC = TTT (Configuration in file "config-Cm-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 525927992.453 2^p V(r_1,...,r_N) = 525927992.453 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.85156281e+08 -2.83729377e+08 6.51996513e+07 | -5.85156281e+08 -2.83729377e+08 6.51996513e+07 1 5.05898789e+08 2.59658175e+08 -2.88373570e+08 | 5.05898789e+08 2.59658175e+08 -2.88373570e+08 2 1.02496741e+08 -1.50048420e+07 1.68088934e+08 | 1.02496741e+08 -1.50048420e+07 1.68088934e+08 3 -2.32392488e+07 3.90760446e+07 5.50849847e+07 | -2.32392488e+07 3.90760446e+07 5.50849847e+07 4 -5.85156281e+08 -2.83729377e+08 6.51996513e+07 | -5.85156281e+08 -2.83729377e+08 6.51996513e+07 5 5.05898789e+08 2.59658175e+08 -2.88373570e+08 | 5.05898789e+08 2.59658175e+08 -2.88373570e+08 6 1.02496741e+08 -1.50048420e+07 1.68088934e+08 | 1.02496741e+08 -1.50048420e+07 1.68088934e+08 7 -2.32392488e+07 3.90760446e+07 5.50849847e+07 | -2.32392488e+07 3.90760446e+07 5.50849847e+07 8 -5.85156281e+08 -2.83729377e+08 6.51996513e+07 | -5.85156281e+08 -2.83729377e+08 6.51996513e+07 9 5.05898789e+08 2.59658175e+08 -2.88373570e+08 | 5.05898789e+08 2.59658175e+08 -2.88373570e+08 10 1.02496741e+08 -1.50048420e+07 1.68088934e+08 | 1.02496741e+08 -1.50048420e+07 1.68088934e+08 11 -2.32392488e+07 3.90760446e+07 5.50849847e+07 | -2.32392488e+07 3.90760446e+07 5.50849847e+07 12 -5.85156281e+08 -2.83729377e+08 6.51996513e+07 | -5.85156281e+08 -2.83729377e+08 6.51996513e+07 13 5.05898789e+08 2.59658175e+08 -2.88373570e+08 | 5.05898789e+08 2.59658175e+08 -2.88373570e+08 14 1.02496741e+08 -1.50048420e+07 1.68088934e+08 | 1.02496741e+08 -1.50048420e+07 1.68088934e+08 15 -2.32392488e+07 3.90760446e+07 5.50849847e+07 | -2.32392488e+07 3.90760446e+07 5.50849847e+07 16 -5.85156281e+08 -2.83729377e+08 6.51996513e+07 | -5.85156281e+08 -2.83729377e+08 6.51996513e+07 17 5.05898789e+08 2.59658175e+08 -2.88373570e+08 | 5.05898789e+08 2.59658175e+08 -2.88373570e+08 18 1.02496741e+08 -1.50048420e+07 1.68088934e+08 | 1.02496741e+08 -1.50048420e+07 1.68088934e+08 19 -2.32392488e+07 3.90760446e+07 5.50849847e+07 | -2.32392488e+07 3.90760446e+07 5.50849847e+07 20 -5.85156281e+08 -2.83729377e+08 6.51996513e+07 | -5.85156281e+08 -2.83729377e+08 6.51996513e+07 21 5.05898789e+08 2.59658175e+08 -2.88373570e+08 | 5.05898789e+08 2.59658175e+08 -2.88373570e+08 22 1.02496741e+08 -1.50048420e+07 1.68088934e+08 | 1.02496741e+08 -1.50048420e+07 1.68088934e+08 23 -2.32392488e+07 3.90760446e+07 5.50849847e+07 | -2.32392488e+07 3.90760446e+07 5.50849847e+07 24 -5.85156281e+08 -2.83729377e+08 6.51996513e+07 | -5.85156281e+08 -2.83729377e+08 6.51996513e+07 25 5.05898789e+08 2.59658175e+08 -2.88373570e+08 | 5.05898789e+08 2.59658175e+08 -2.88373570e+08 26 1.02496741e+08 -1.50048420e+07 1.68088934e+08 | 1.02496741e+08 -1.50048420e+07 1.68088934e+08 27 -2.32392488e+07 3.90760446e+07 5.50849847e+07 | -2.32392488e+07 3.90760446e+07 5.50849847e+07 28 -5.85156281e+08 -2.83729377e+08 6.51996513e+07 | -5.85156281e+08 -2.83729377e+08 6.51996513e+07 29 5.05898789e+08 2.59658175e+08 -2.88373570e+08 | 5.05898789e+08 2.59658175e+08 -2.88373570e+08 30 1.02496741e+08 -1.50048420e+07 1.68088934e+08 | 1.02496741e+08 -1.50048420e+07 1.68088934e+08 31 -2.32392488e+07 3.90760446e+07 5.50849847e+07 | -2.32392488e+07 3.90760446e+07 5.50849847e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm, PBC = TTF (Configuration in file "config-Cm-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 153094.558786 2^p V(r_1,...,r_N) = 153094.558786 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.40886820e+04 -3.32681874e+04 -3.13999533e+04 | 3.40886820e+04 -3.32681874e+04 -3.13999533e+04 1 -4.08563984e+04 8.64525426e+04 -1.11571005e+05 | -4.08563984e+04 8.64525426e+04 -1.11571005e+05 2 -1.80374158e+04 -7.49478818e+04 1.05163914e+05 | -1.80374158e+04 -7.49478818e+04 1.05163914e+05 3 2.48051322e+04 2.17635266e+04 3.78070443e+04 | 2.48051322e+04 2.17635266e+04 3.78070443e+04 4 3.40886820e+04 -3.32681874e+04 -3.13999533e+04 | 3.40886820e+04 -3.32681874e+04 -3.13999533e+04 5 -4.08563984e+04 8.64525426e+04 -1.11571005e+05 | -4.08563984e+04 8.64525426e+04 -1.11571005e+05 6 -1.80374158e+04 -7.49478818e+04 1.05163914e+05 | -1.80374158e+04 -7.49478818e+04 1.05163914e+05 7 2.48051322e+04 2.17635266e+04 3.78070443e+04 | 2.48051322e+04 2.17635266e+04 3.78070443e+04 8 3.40886820e+04 -3.32681874e+04 -3.13999533e+04 | 3.40886820e+04 -3.32681874e+04 -3.13999533e+04 9 -4.08563984e+04 8.64525426e+04 -1.11571005e+05 | -4.08563984e+04 8.64525426e+04 -1.11571005e+05 10 -1.80374158e+04 -7.49478818e+04 1.05163914e+05 | -1.80374158e+04 -7.49478818e+04 1.05163914e+05 11 2.48051322e+04 2.17635266e+04 3.78070443e+04 | 2.48051322e+04 2.17635266e+04 3.78070443e+04 12 3.40886820e+04 -3.32681874e+04 -3.13999533e+04 | 3.40886820e+04 -3.32681874e+04 -3.13999533e+04 13 -4.08563984e+04 8.64525426e+04 -1.11571005e+05 | -4.08563984e+04 8.64525426e+04 -1.11571005e+05 14 -1.80374158e+04 -7.49478818e+04 1.05163914e+05 | -1.80374158e+04 -7.49478818e+04 1.05163914e+05 15 2.48051322e+04 2.17635266e+04 3.78070443e+04 | 2.48051322e+04 2.17635266e+04 3.78070443e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm, PBC = TFT (Configuration in file "config-Cm-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 80433.0615361 2^p V(r_1,...,r_N) = 80433.0615361 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.83924686e+04 1.38993060e+03 -4.60588427e+04 | -4.83924686e+04 1.38993060e+03 -4.60588427e+04 1 2.87119559e+04 6.74419644e+03 -1.57167205e+04 | 2.87119559e+04 6.74419644e+03 -1.57167205e+04 2 4.68315229e+04 -1.69711369e+04 4.11894329e+04 | 4.68315229e+04 -1.69711369e+04 4.11894329e+04 3 -2.71510103e+04 8.83700981e+03 2.05861302e+04 | -2.71510103e+04 8.83700981e+03 2.05861302e+04 4 -4.83924686e+04 1.38993060e+03 -4.60588427e+04 | -4.83924686e+04 1.38993060e+03 -4.60588427e+04 5 2.87119559e+04 6.74419644e+03 -1.57167205e+04 | 2.87119559e+04 6.74419644e+03 -1.57167205e+04 6 4.68315229e+04 -1.69711369e+04 4.11894329e+04 | 4.68315229e+04 -1.69711369e+04 4.11894329e+04 7 -2.71510103e+04 8.83700981e+03 2.05861302e+04 | -2.71510103e+04 8.83700981e+03 2.05861302e+04 8 -4.83924686e+04 1.38993060e+03 -4.60588427e+04 | -4.83924686e+04 1.38993060e+03 -4.60588427e+04 9 2.87119559e+04 6.74419644e+03 -1.57167205e+04 | 2.87119559e+04 6.74419644e+03 -1.57167205e+04 10 4.68315229e+04 -1.69711369e+04 4.11894329e+04 | 4.68315229e+04 -1.69711369e+04 4.11894329e+04 11 -2.71510103e+04 8.83700981e+03 2.05861302e+04 | -2.71510103e+04 8.83700981e+03 2.05861302e+04 12 -4.83924686e+04 1.38993060e+03 -4.60588427e+04 | -4.83924686e+04 1.38993060e+03 -4.60588427e+04 13 2.87119559e+04 6.74419644e+03 -1.57167205e+04 | 2.87119559e+04 6.74419644e+03 -1.57167205e+04 14 4.68315229e+04 -1.69711369e+04 4.11894329e+04 | 4.68315229e+04 -1.69711369e+04 4.11894329e+04 15 -2.71510103e+04 8.83700981e+03 2.05861302e+04 | -2.71510103e+04 8.83700981e+03 2.05861302e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm, PBC = TFF (Configuration in file "config-Cm-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12906.4333143 2^p V(r_1,...,r_N) = 12906.4333143 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.20387600e+03 -3.36001279e+03 -7.89963078e+03 | 3.20387600e+03 -3.36001279e+03 -7.89963078e+03 1 1.51301433e+04 5.40476394e+03 -2.18592017e+04 | 1.51301433e+04 5.40476394e+03 -2.18592017e+04 2 -4.68658500e+03 -2.65708449e+03 6.65663580e+03 | -4.68658500e+03 -2.65708449e+03 6.65663580e+03 3 -1.36474343e+04 6.12333338e+02 2.31021967e+04 | -1.36474343e+04 6.12333338e+02 2.31021967e+04 4 3.20387600e+03 -3.36001279e+03 -7.89963078e+03 | 3.20387600e+03 -3.36001279e+03 -7.89963078e+03 5 1.51301433e+04 5.40476394e+03 -2.18592017e+04 | 1.51301433e+04 5.40476394e+03 -2.18592017e+04 6 -4.68658500e+03 -2.65708449e+03 6.65663580e+03 | -4.68658500e+03 -2.65708449e+03 6.65663580e+03 7 -1.36474343e+04 6.12333338e+02 2.31021967e+04 | -1.36474343e+04 6.12333338e+02 2.31021967e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm, PBC = FTT (Configuration in file "config-Cm-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 125035.786547 2^p V(r_1,...,r_N) = 125035.786547 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.61146968e+04 -1.68848078e+04 -9.92704241e+04 | -9.61146968e+04 -1.68848078e+04 -9.92704241e+04 1 1.28522933e+04 -1.81883785e+04 -1.60978890e+04 | 1.28522933e+04 -1.81883785e+04 -1.60978890e+04 2 9.76233620e+04 1.12702178e+03 8.24241855e+04 | 9.76233620e+04 1.12702178e+03 8.24241855e+04 3 -1.43609585e+04 3.39461645e+04 3.29441276e+04 | -1.43609585e+04 3.39461645e+04 3.29441276e+04 4 -9.61146968e+04 -1.68848078e+04 -9.92704241e+04 | -9.61146968e+04 -1.68848078e+04 -9.92704241e+04 5 1.28522933e+04 -1.81883785e+04 -1.60978890e+04 | 1.28522933e+04 -1.81883785e+04 -1.60978890e+04 6 9.76233620e+04 1.12702178e+03 8.24241855e+04 | 9.76233620e+04 1.12702178e+03 8.24241855e+04 7 -1.43609585e+04 3.39461645e+04 3.29441276e+04 | -1.43609585e+04 3.39461645e+04 3.29441276e+04 8 -9.61146968e+04 -1.68848078e+04 -9.92704241e+04 | -9.61146968e+04 -1.68848078e+04 -9.92704241e+04 9 1.28522933e+04 -1.81883785e+04 -1.60978890e+04 | 1.28522933e+04 -1.81883785e+04 -1.60978890e+04 10 9.76233620e+04 1.12702178e+03 8.24241855e+04 | 9.76233620e+04 1.12702178e+03 8.24241855e+04 11 -1.43609585e+04 3.39461645e+04 3.29441276e+04 | -1.43609585e+04 3.39461645e+04 3.29441276e+04 12 -9.61146968e+04 -1.68848078e+04 -9.92704241e+04 | -9.61146968e+04 -1.68848078e+04 -9.92704241e+04 13 1.28522933e+04 -1.81883785e+04 -1.60978890e+04 | 1.28522933e+04 -1.81883785e+04 -1.60978890e+04 14 9.76233620e+04 1.12702178e+03 8.24241855e+04 | 9.76233620e+04 1.12702178e+03 8.24241855e+04 15 -1.43609585e+04 3.39461645e+04 3.29441276e+04 | -1.43609585e+04 3.39461645e+04 3.29441276e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm, PBC = FTF (Configuration in file "config-Cm-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18399.0379386 2^p V(r_1,...,r_N) = 18399.0379386 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.77185743e+03 9.83495278e+02 -1.05919832e+04 | -5.77185743e+03 9.83495278e+02 -1.05919832e+04 1 -1.52278662e+03 2.52331413e+04 -2.77467467e+04 | -1.52278662e+03 2.52331413e+04 -2.77467467e+04 2 7.78066898e+03 -2.30836412e+04 2.69437643e+04 | 7.78066898e+03 -2.30836412e+04 2.69437643e+04 3 -4.86024929e+02 -3.13299542e+03 1.13949655e+04 | -4.86024929e+02 -3.13299542e+03 1.13949655e+04 4 -5.77185743e+03 9.83495278e+02 -1.05919832e+04 | -5.77185743e+03 9.83495278e+02 -1.05919832e+04 5 -1.52278662e+03 2.52331413e+04 -2.77467467e+04 | -1.52278662e+03 2.52331413e+04 -2.77467467e+04 6 7.78066898e+03 -2.30836412e+04 2.69437643e+04 | 7.78066898e+03 -2.30836412e+04 2.69437643e+04 7 -4.86024929e+02 -3.13299542e+03 1.13949655e+04 | -4.86024929e+02 -3.13299542e+03 1.13949655e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm, PBC = FFT (Configuration in file "config-Cm-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 97250.557354 2^p V(r_1,...,r_N) = 97250.557354 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.74655918e+04 -4.98726809e+04 -3.75107614e+04 | -6.74655918e+04 -4.98726809e+04 -3.75107614e+04 1 7.47448836e+04 1.20724902e+05 -9.70319601e+04 | 7.47448836e+04 1.20724902e+05 -9.70319601e+04 2 6.99037121e+04 -1.30309418e+05 1.06028673e+05 | 6.99037121e+04 -1.30309418e+05 1.06028673e+05 3 -7.71830038e+04 5.94571967e+04 2.85140490e+04 | -7.71830038e+04 5.94571967e+04 2.85140490e+04 4 -6.74655918e+04 -4.98726809e+04 -3.75107614e+04 | -6.74655918e+04 -4.98726809e+04 -3.75107614e+04 5 7.47448836e+04 1.20724902e+05 -9.70319601e+04 | 7.47448836e+04 1.20724902e+05 -9.70319601e+04 6 6.99037121e+04 -1.30309418e+05 1.06028673e+05 | 6.99037121e+04 -1.30309418e+05 1.06028673e+05 7 -7.71830038e+04 5.94571967e+04 2.85140490e+04 | -7.71830038e+04 5.94571967e+04 2.85140490e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn, PBC = TTT (Configuration in file "config-Cn-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6478652.95412 2^p V(r_1,...,r_N) = 6478652.95412 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.72595392e+06 -6.05057711e+06 -1.01166041e+07 | -2.72595392e+06 -6.05057711e+06 -1.01166041e+07 1 2.54631465e+06 9.76828682e+05 -4.10675648e+05 | 2.54631465e+06 9.76828682e+05 -4.10675648e+05 2 3.69007431e+05 -6.61608842e+05 2.35917643e+05 | 3.69007431e+05 -6.61608842e+05 2.35917643e+05 3 -1.89368162e+05 5.73535727e+06 1.02913621e+07 | -1.89368162e+05 5.73535727e+06 1.02913621e+07 4 -2.72595392e+06 -6.05057711e+06 -1.01166041e+07 | -2.72595392e+06 -6.05057711e+06 -1.01166041e+07 5 2.54631465e+06 9.76828682e+05 -4.10675648e+05 | 2.54631465e+06 9.76828682e+05 -4.10675648e+05 6 3.69007431e+05 -6.61608842e+05 2.35917643e+05 | 3.69007431e+05 -6.61608842e+05 2.35917643e+05 7 -1.89368162e+05 5.73535727e+06 1.02913621e+07 | -1.89368162e+05 5.73535727e+06 1.02913621e+07 8 -2.72595392e+06 -6.05057711e+06 -1.01166041e+07 | -2.72595392e+06 -6.05057711e+06 -1.01166041e+07 9 2.54631465e+06 9.76828682e+05 -4.10675648e+05 | 2.54631465e+06 9.76828682e+05 -4.10675648e+05 10 3.69007431e+05 -6.61608842e+05 2.35917643e+05 | 3.69007431e+05 -6.61608842e+05 2.35917643e+05 11 -1.89368162e+05 5.73535727e+06 1.02913621e+07 | -1.89368162e+05 5.73535727e+06 1.02913621e+07 12 -2.72595392e+06 -6.05057711e+06 -1.01166041e+07 | -2.72595392e+06 -6.05057711e+06 -1.01166041e+07 13 2.54631465e+06 9.76828682e+05 -4.10675648e+05 | 2.54631465e+06 9.76828682e+05 -4.10675648e+05 14 3.69007431e+05 -6.61608842e+05 2.35917643e+05 | 3.69007431e+05 -6.61608842e+05 2.35917643e+05 15 -1.89368162e+05 5.73535727e+06 1.02913621e+07 | -1.89368162e+05 5.73535727e+06 1.02913621e+07 16 -2.72595392e+06 -6.05057711e+06 -1.01166041e+07 | -2.72595392e+06 -6.05057711e+06 -1.01166041e+07 17 2.54631465e+06 9.76828682e+05 -4.10675648e+05 | 2.54631465e+06 9.76828682e+05 -4.10675648e+05 18 3.69007431e+05 -6.61608842e+05 2.35917643e+05 | 3.69007431e+05 -6.61608842e+05 2.35917643e+05 19 -1.89368162e+05 5.73535727e+06 1.02913621e+07 | -1.89368162e+05 5.73535727e+06 1.02913621e+07 20 -2.72595392e+06 -6.05057711e+06 -1.01166041e+07 | -2.72595392e+06 -6.05057711e+06 -1.01166041e+07 21 2.54631465e+06 9.76828682e+05 -4.10675648e+05 | 2.54631465e+06 9.76828682e+05 -4.10675648e+05 22 3.69007431e+05 -6.61608842e+05 2.35917643e+05 | 3.69007431e+05 -6.61608842e+05 2.35917643e+05 23 -1.89368162e+05 5.73535727e+06 1.02913621e+07 | -1.89368162e+05 5.73535727e+06 1.02913621e+07 24 -2.72595392e+06 -6.05057711e+06 -1.01166041e+07 | -2.72595392e+06 -6.05057711e+06 -1.01166041e+07 25 2.54631465e+06 9.76828682e+05 -4.10675648e+05 | 2.54631465e+06 9.76828682e+05 -4.10675648e+05 26 3.69007431e+05 -6.61608842e+05 2.35917643e+05 | 3.69007431e+05 -6.61608842e+05 2.35917643e+05 27 -1.89368162e+05 5.73535727e+06 1.02913621e+07 | -1.89368162e+05 5.73535727e+06 1.02913621e+07 28 -2.72595392e+06 -6.05057711e+06 -1.01166041e+07 | -2.72595392e+06 -6.05057711e+06 -1.01166041e+07 29 2.54631465e+06 9.76828682e+05 -4.10675648e+05 | 2.54631465e+06 9.76828682e+05 -4.10675648e+05 30 3.69007431e+05 -6.61608842e+05 2.35917643e+05 | 3.69007431e+05 -6.61608842e+05 2.35917643e+05 31 -1.89368162e+05 5.73535727e+06 1.02913621e+07 | -1.89368162e+05 5.73535727e+06 1.02913621e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn, PBC = TTF (Configuration in file "config-Cn-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.0155083286 2^p V(r_1,...,r_N) = 5.0155083286 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.39922628e+00 -2.69411243e+00 -1.92392047e+00 | 2.39922628e+00 -2.69411243e+00 -1.92392047e+00 1 -3.68354871e+00 1.48381311e+00 -2.33176614e+00 | -3.68354871e+00 1.48381311e+00 -2.33176614e+00 2 5.19633080e+00 5.03825287e+00 2.00058084e+00 | 5.19633080e+00 5.03825287e+00 2.00058084e+00 3 -3.91200837e+00 -3.82795355e+00 2.25510578e+00 | -3.91200837e+00 -3.82795355e+00 2.25510578e+00 4 2.39922628e+00 -2.69411243e+00 -1.92392047e+00 | 2.39922628e+00 -2.69411243e+00 -1.92392047e+00 5 -3.68354871e+00 1.48381311e+00 -2.33176614e+00 | -3.68354871e+00 1.48381311e+00 -2.33176614e+00 6 5.19633080e+00 5.03825287e+00 2.00058084e+00 | 5.19633080e+00 5.03825287e+00 2.00058084e+00 7 -3.91200837e+00 -3.82795355e+00 2.25510578e+00 | -3.91200837e+00 -3.82795355e+00 2.25510578e+00 8 2.39922628e+00 -2.69411243e+00 -1.92392047e+00 | 2.39922628e+00 -2.69411243e+00 -1.92392047e+00 9 -3.68354871e+00 1.48381311e+00 -2.33176614e+00 | -3.68354871e+00 1.48381311e+00 -2.33176614e+00 10 5.19633080e+00 5.03825287e+00 2.00058084e+00 | 5.19633080e+00 5.03825287e+00 2.00058084e+00 11 -3.91200837e+00 -3.82795355e+00 2.25510578e+00 | -3.91200837e+00 -3.82795355e+00 2.25510578e+00 12 2.39922628e+00 -2.69411243e+00 -1.92392047e+00 | 2.39922628e+00 -2.69411243e+00 -1.92392047e+00 13 -3.68354871e+00 1.48381311e+00 -2.33176614e+00 | -3.68354871e+00 1.48381311e+00 -2.33176614e+00 14 5.19633080e+00 5.03825287e+00 2.00058084e+00 | 5.19633080e+00 5.03825287e+00 2.00058084e+00 15 -3.91200837e+00 -3.82795355e+00 2.25510578e+00 | -3.91200837e+00 -3.82795355e+00 2.25510578e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn, PBC = TFT (Configuration in file "config-Cn-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 58.4824022863 2^p V(r_1,...,r_N) = 58.4824022863 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.49065035e+01 -1.78085835e+01 -8.47028061e+00 | -1.49065035e+01 -1.78085835e+01 -8.47028061e+00 1 7.66663336e+01 7.63056184e+00 -5.95550893e+01 | 7.66663336e+01 7.63056184e+00 -5.95550893e+01 2 3.09035161e+00 -9.52237826e+00 8.06823414e+00 | 3.09035161e+00 -9.52237826e+00 8.06823414e+00 3 -6.48501817e+01 1.97004000e+01 5.99571358e+01 | -6.48501817e+01 1.97004000e+01 5.99571358e+01 4 -1.49065035e+01 -1.78085835e+01 -8.47028061e+00 | -1.49065035e+01 -1.78085835e+01 -8.47028061e+00 5 7.66663336e+01 7.63056184e+00 -5.95550893e+01 | 7.66663336e+01 7.63056184e+00 -5.95550893e+01 6 3.09035161e+00 -9.52237826e+00 8.06823414e+00 | 3.09035161e+00 -9.52237826e+00 8.06823414e+00 7 -6.48501817e+01 1.97004000e+01 5.99571358e+01 | -6.48501817e+01 1.97004000e+01 5.99571358e+01 8 -1.49065035e+01 -1.78085835e+01 -8.47028061e+00 | -1.49065035e+01 -1.78085835e+01 -8.47028061e+00 9 7.66663336e+01 7.63056184e+00 -5.95550893e+01 | 7.66663336e+01 7.63056184e+00 -5.95550893e+01 10 3.09035161e+00 -9.52237826e+00 8.06823414e+00 | 3.09035161e+00 -9.52237826e+00 8.06823414e+00 11 -6.48501817e+01 1.97004000e+01 5.99571358e+01 | -6.48501817e+01 1.97004000e+01 5.99571358e+01 12 -1.49065035e+01 -1.78085835e+01 -8.47028061e+00 | -1.49065035e+01 -1.78085835e+01 -8.47028061e+00 13 7.66663336e+01 7.63056184e+00 -5.95550893e+01 | 7.66663336e+01 7.63056184e+00 -5.95550893e+01 14 3.09035161e+00 -9.52237826e+00 8.06823414e+00 | 3.09035161e+00 -9.52237826e+00 8.06823414e+00 15 -6.48501817e+01 1.97004000e+01 5.99571358e+01 | -6.48501817e+01 1.97004000e+01 5.99571358e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn, PBC = TFF (Configuration in file "config-Cn-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.637096203841 2^p V(r_1,...,r_N) = 0.637096203841 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.68333015e+00 -1.93133713e+00 -2.27274402e+00 | -1.68333015e+00 -1.93133713e+00 -2.27274402e+00 1 1.38402385e+00 1.91165092e+00 -1.25040369e+00 | 1.38402385e+00 1.91165092e+00 -1.25040369e+00 2 6.91328948e-01 -6.46831901e-01 2.00831713e+00 | 6.91328948e-01 -6.46831901e-01 2.00831713e+00 3 -3.92022654e-01 6.66518114e-01 1.51483059e+00 | -3.92022654e-01 6.66518114e-01 1.51483059e+00 4 -1.68333015e+00 -1.93133713e+00 -2.27274402e+00 | -1.68333015e+00 -1.93133713e+00 -2.27274402e+00 5 1.38402385e+00 1.91165092e+00 -1.25040369e+00 | 1.38402385e+00 1.91165092e+00 -1.25040369e+00 6 6.91328948e-01 -6.46831901e-01 2.00831713e+00 | 6.91328948e-01 -6.46831901e-01 2.00831713e+00 7 -3.92022654e-01 6.66518114e-01 1.51483059e+00 | -3.92022654e-01 6.66518114e-01 1.51483059e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn, PBC = FTT (Configuration in file "config-Cn-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8.91308658796 2^p V(r_1,...,r_N) = 8.91308658796 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.84580359e+00 -1.11140487e+01 1.15460685e+01 | -3.84580359e+00 -1.11140487e+01 1.15460685e+01 1 5.75972497e-02 -4.67032642e+00 -4.02234336e+00 | 5.75972497e-02 -4.67032642e+00 -4.02234336e+00 2 4.54481197e-01 4.62196847e+00 4.03268900e+00 | 4.54481197e-01 4.62196847e+00 4.03268900e+00 3 3.33372514e+00 1.11624067e+01 -1.15564142e+01 | 3.33372514e+00 1.11624067e+01 -1.15564142e+01 4 -3.84580359e+00 -1.11140487e+01 1.15460685e+01 | -3.84580359e+00 -1.11140487e+01 1.15460685e+01 5 5.75972497e-02 -4.67032642e+00 -4.02234336e+00 | 5.75972497e-02 -4.67032642e+00 -4.02234336e+00 6 4.54481197e-01 4.62196847e+00 4.03268900e+00 | 4.54481197e-01 4.62196847e+00 4.03268900e+00 7 3.33372514e+00 1.11624067e+01 -1.15564142e+01 | 3.33372514e+00 1.11624067e+01 -1.15564142e+01 8 -3.84580359e+00 -1.11140487e+01 1.15460685e+01 | -3.84580359e+00 -1.11140487e+01 1.15460685e+01 9 5.75972497e-02 -4.67032642e+00 -4.02234336e+00 | 5.75972497e-02 -4.67032642e+00 -4.02234336e+00 10 4.54481197e-01 4.62196847e+00 4.03268900e+00 | 4.54481197e-01 4.62196847e+00 4.03268900e+00 11 3.33372514e+00 1.11624067e+01 -1.15564142e+01 | 3.33372514e+00 1.11624067e+01 -1.15564142e+01 12 -3.84580359e+00 -1.11140487e+01 1.15460685e+01 | -3.84580359e+00 -1.11140487e+01 1.15460685e+01 13 5.75972497e-02 -4.67032642e+00 -4.02234336e+00 | 5.75972497e-02 -4.67032642e+00 -4.02234336e+00 14 4.54481197e-01 4.62196847e+00 4.03268900e+00 | 4.54481197e-01 4.62196847e+00 4.03268900e+00 15 3.33372514e+00 1.11624067e+01 -1.15564142e+01 | 3.33372514e+00 1.11624067e+01 -1.15564142e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn, PBC = FTF (Configuration in file "config-Cn-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2.61051986545 2^p V(r_1,...,r_N) = 2.61051986545 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.66216208e+00 -5.42691851e-01 -1.30229955e+00 | -1.66216208e+00 -5.42691851e-01 -1.30229955e+00 1 2.21863734e+00 4.20358967e+00 -4.56651878e+00 | 2.21863734e+00 4.20358967e+00 -4.56651878e+00 2 3.82602733e+00 -2.08672709e+00 4.76596416e+00 | 3.82602733e+00 -2.08672709e+00 4.76596416e+00 3 -4.38250258e+00 -1.57417073e+00 1.10285417e+00 | -4.38250258e+00 -1.57417073e+00 1.10285417e+00 4 -1.66216208e+00 -5.42691851e-01 -1.30229955e+00 | -1.66216208e+00 -5.42691851e-01 -1.30229955e+00 5 2.21863734e+00 4.20358967e+00 -4.56651878e+00 | 2.21863734e+00 4.20358967e+00 -4.56651878e+00 6 3.82602733e+00 -2.08672709e+00 4.76596416e+00 | 3.82602733e+00 -2.08672709e+00 4.76596416e+00 7 -4.38250258e+00 -1.57417073e+00 1.10285417e+00 | -4.38250258e+00 -1.57417073e+00 1.10285417e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn, PBC = FFT (Configuration in file "config-Cn-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.19458758609 2^p V(r_1,...,r_N) = 1.19458758609 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.11369988e+00 -3.44087316e+00 -9.28857765e-01 | -2.11369988e+00 -3.44087316e+00 -9.28857765e-01 1 3.54871838e-01 1.07649064e+00 4.30555131e-01 | 3.54871838e-01 1.07649064e+00 4.30555131e-01 2 2.52904250e+00 -1.10545830e+00 -2.34994288e+00 | 2.52904250e+00 -1.10545830e+00 -2.34994288e+00 3 -7.70214457e-01 3.46984082e+00 2.84824552e+00 | -7.70214457e-01 3.46984082e+00 2.84824552e+00 4 -2.11369988e+00 -3.44087316e+00 -9.28857765e-01 | -2.11369988e+00 -3.44087316e+00 -9.28857765e-01 5 3.54871838e-01 1.07649064e+00 4.30555131e-01 | 3.54871838e-01 1.07649064e+00 4.30555131e-01 6 2.52904250e+00 -1.10545830e+00 -2.34994288e+00 | 2.52904250e+00 -1.10545830e+00 -2.34994288e+00 7 -7.70214457e-01 3.46984082e+00 2.84824552e+00 | -7.70214457e-01 3.46984082e+00 2.84824552e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTT (Configuration in file "config-Co-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13177644.4649 2^p V(r_1,...,r_N) = 13177644.4649 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.20478499e+07 -3.50580274e+05 -1.12467490e+07 | -1.20478499e+07 -3.50580274e+05 -1.12467490e+07 1 3.45543685e+05 6.62486352e+05 -1.68397468e+06 | 3.45543685e+05 6.62486352e+05 -1.68397468e+06 2 1.31657815e+07 -4.93563186e+06 1.06527475e+07 | 1.31657815e+07 -4.93563186e+06 1.06527475e+07 3 -1.46347521e+06 4.62372578e+06 2.27797611e+06 | -1.46347521e+06 4.62372578e+06 2.27797611e+06 4 -1.20478499e+07 -3.50580274e+05 -1.12467490e+07 | -1.20478499e+07 -3.50580274e+05 -1.12467490e+07 5 3.45543685e+05 6.62486352e+05 -1.68397468e+06 | 3.45543685e+05 6.62486352e+05 -1.68397468e+06 6 1.31657815e+07 -4.93563186e+06 1.06527475e+07 | 1.31657815e+07 -4.93563186e+06 1.06527475e+07 7 -1.46347521e+06 4.62372578e+06 2.27797611e+06 | -1.46347521e+06 4.62372578e+06 2.27797611e+06 8 -1.20478499e+07 -3.50580274e+05 -1.12467490e+07 | -1.20478499e+07 -3.50580274e+05 -1.12467490e+07 9 3.45543685e+05 6.62486352e+05 -1.68397468e+06 | 3.45543685e+05 6.62486352e+05 -1.68397468e+06 10 1.31657815e+07 -4.93563186e+06 1.06527475e+07 | 1.31657815e+07 -4.93563186e+06 1.06527475e+07 11 -1.46347521e+06 4.62372578e+06 2.27797611e+06 | -1.46347521e+06 4.62372578e+06 2.27797611e+06 12 -1.20478499e+07 -3.50580274e+05 -1.12467490e+07 | -1.20478499e+07 -3.50580274e+05 -1.12467490e+07 13 3.45543685e+05 6.62486352e+05 -1.68397468e+06 | 3.45543685e+05 6.62486352e+05 -1.68397468e+06 14 1.31657815e+07 -4.93563186e+06 1.06527475e+07 | 1.31657815e+07 -4.93563186e+06 1.06527475e+07 15 -1.46347521e+06 4.62372578e+06 2.27797611e+06 | -1.46347521e+06 4.62372578e+06 2.27797611e+06 16 -1.20478499e+07 -3.50580274e+05 -1.12467490e+07 | -1.20478499e+07 -3.50580274e+05 -1.12467490e+07 17 3.45543685e+05 6.62486352e+05 -1.68397468e+06 | 3.45543685e+05 6.62486352e+05 -1.68397468e+06 18 1.31657815e+07 -4.93563186e+06 1.06527475e+07 | 1.31657815e+07 -4.93563186e+06 1.06527475e+07 19 -1.46347521e+06 4.62372578e+06 2.27797611e+06 | -1.46347521e+06 4.62372578e+06 2.27797611e+06 20 -1.20478499e+07 -3.50580274e+05 -1.12467490e+07 | -1.20478499e+07 -3.50580274e+05 -1.12467490e+07 21 3.45543685e+05 6.62486352e+05 -1.68397468e+06 | 3.45543685e+05 6.62486352e+05 -1.68397468e+06 22 1.31657815e+07 -4.93563186e+06 1.06527475e+07 | 1.31657815e+07 -4.93563186e+06 1.06527475e+07 23 -1.46347521e+06 4.62372578e+06 2.27797611e+06 | -1.46347521e+06 4.62372578e+06 2.27797611e+06 24 -1.20478499e+07 -3.50580274e+05 -1.12467490e+07 | -1.20478499e+07 -3.50580274e+05 -1.12467490e+07 25 3.45543685e+05 6.62486352e+05 -1.68397468e+06 | 3.45543685e+05 6.62486352e+05 -1.68397468e+06 26 1.31657815e+07 -4.93563186e+06 1.06527475e+07 | 1.31657815e+07 -4.93563186e+06 1.06527475e+07 27 -1.46347521e+06 4.62372578e+06 2.27797611e+06 | -1.46347521e+06 4.62372578e+06 2.27797611e+06 28 -1.20478499e+07 -3.50580274e+05 -1.12467490e+07 | -1.20478499e+07 -3.50580274e+05 -1.12467490e+07 29 3.45543685e+05 6.62486352e+05 -1.68397468e+06 | 3.45543685e+05 6.62486352e+05 -1.68397468e+06 30 1.31657815e+07 -4.93563186e+06 1.06527475e+07 | 1.31657815e+07 -4.93563186e+06 1.06527475e+07 31 -1.46347521e+06 4.62372578e+06 2.27797611e+06 | -1.46347521e+06 4.62372578e+06 2.27797611e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTF (Configuration in file "config-Co-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 976.272697859 2^p V(r_1,...,r_N) = 976.272697859 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.89597171e+02 -8.34455649e+02 -6.58265470e+02 | -3.89597171e+02 -8.34455649e+02 -6.58265470e+02 1 5.67658849e+02 3.27347832e+02 -4.11939148e+02 | 5.67658849e+02 3.27347832e+02 -4.11939148e+02 2 1.50088707e+02 -9.14379261e+01 1.40627146e+02 | 1.50088707e+02 -9.14379261e+01 1.40627146e+02 3 -3.28150385e+02 5.98545743e+02 9.29577472e+02 | -3.28150385e+02 5.98545743e+02 9.29577472e+02 4 -3.89597171e+02 -8.34455649e+02 -6.58265470e+02 | -3.89597171e+02 -8.34455649e+02 -6.58265470e+02 5 5.67658849e+02 3.27347832e+02 -4.11939148e+02 | 5.67658849e+02 3.27347832e+02 -4.11939148e+02 6 1.50088707e+02 -9.14379261e+01 1.40627146e+02 | 1.50088707e+02 -9.14379261e+01 1.40627146e+02 7 -3.28150385e+02 5.98545743e+02 9.29577472e+02 | -3.28150385e+02 5.98545743e+02 9.29577472e+02 8 -3.89597171e+02 -8.34455649e+02 -6.58265470e+02 | -3.89597171e+02 -8.34455649e+02 -6.58265470e+02 9 5.67658849e+02 3.27347832e+02 -4.11939148e+02 | 5.67658849e+02 3.27347832e+02 -4.11939148e+02 10 1.50088707e+02 -9.14379261e+01 1.40627146e+02 | 1.50088707e+02 -9.14379261e+01 1.40627146e+02 11 -3.28150385e+02 5.98545743e+02 9.29577472e+02 | -3.28150385e+02 5.98545743e+02 9.29577472e+02 12 -3.89597171e+02 -8.34455649e+02 -6.58265470e+02 | -3.89597171e+02 -8.34455649e+02 -6.58265470e+02 13 5.67658849e+02 3.27347832e+02 -4.11939148e+02 | 5.67658849e+02 3.27347832e+02 -4.11939148e+02 14 1.50088707e+02 -9.14379261e+01 1.40627146e+02 | 1.50088707e+02 -9.14379261e+01 1.40627146e+02 15 -3.28150385e+02 5.98545743e+02 9.29577472e+02 | -3.28150385e+02 5.98545743e+02 9.29577472e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFT (Configuration in file "config-Co-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3050.86289903 2^p V(r_1,...,r_N) = 3050.86289903 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.33269842e+03 3.85626616e+02 2.78500431e+03 | -3.33269842e+03 3.85626616e+02 2.78500431e+03 1 1.07975176e+03 1.77840032e+02 -8.62476315e+02 | 1.07975176e+03 1.77840032e+02 -8.62476315e+02 2 3.32000921e+03 -7.80437519e+02 -2.73024565e+03 | 3.32000921e+03 -7.80437519e+02 -2.73024565e+03 3 -1.06706255e+03 2.16970870e+02 8.07717655e+02 | -1.06706255e+03 2.16970870e+02 8.07717655e+02 4 -3.33269842e+03 3.85626616e+02 2.78500431e+03 | -3.33269842e+03 3.85626616e+02 2.78500431e+03 5 1.07975176e+03 1.77840032e+02 -8.62476315e+02 | 1.07975176e+03 1.77840032e+02 -8.62476315e+02 6 3.32000921e+03 -7.80437519e+02 -2.73024565e+03 | 3.32000921e+03 -7.80437519e+02 -2.73024565e+03 7 -1.06706255e+03 2.16970870e+02 8.07717655e+02 | -1.06706255e+03 2.16970870e+02 8.07717655e+02 8 -3.33269842e+03 3.85626616e+02 2.78500431e+03 | -3.33269842e+03 3.85626616e+02 2.78500431e+03 9 1.07975176e+03 1.77840032e+02 -8.62476315e+02 | 1.07975176e+03 1.77840032e+02 -8.62476315e+02 10 3.32000921e+03 -7.80437519e+02 -2.73024565e+03 | 3.32000921e+03 -7.80437519e+02 -2.73024565e+03 11 -1.06706255e+03 2.16970870e+02 8.07717655e+02 | -1.06706255e+03 2.16970870e+02 8.07717655e+02 12 -3.33269842e+03 3.85626616e+02 2.78500431e+03 | -3.33269842e+03 3.85626616e+02 2.78500431e+03 13 1.07975176e+03 1.77840032e+02 -8.62476315e+02 | 1.07975176e+03 1.77840032e+02 -8.62476315e+02 14 3.32000921e+03 -7.80437519e+02 -2.73024565e+03 | 3.32000921e+03 -7.80437519e+02 -2.73024565e+03 15 -1.06706255e+03 2.16970870e+02 8.07717655e+02 | -1.06706255e+03 2.16970870e+02 8.07717655e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFF (Configuration in file "config-Co-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1553.56533953 2^p V(r_1,...,r_N) = 1553.56533953 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.50708408e+03 -1.71228595e+03 -1.86426830e+03 | -1.50708408e+03 -1.71228595e+03 -1.86426830e+03 1 2.11210012e+03 1.06275954e+03 -1.35403894e+03 | 2.11210012e+03 1.06275954e+03 -1.35403894e+03 2 9.72897450e+02 -7.24718393e+02 9.67351610e+02 | 9.72897450e+02 -7.24718393e+02 9.67351610e+02 3 -1.57791348e+03 1.37424480e+03 2.25095562e+03 | -1.57791348e+03 1.37424480e+03 2.25095562e+03 4 -1.50708408e+03 -1.71228595e+03 -1.86426830e+03 | -1.50708408e+03 -1.71228595e+03 -1.86426830e+03 5 2.11210012e+03 1.06275954e+03 -1.35403894e+03 | 2.11210012e+03 1.06275954e+03 -1.35403894e+03 6 9.72897450e+02 -7.24718393e+02 9.67351610e+02 | 9.72897450e+02 -7.24718393e+02 9.67351610e+02 7 -1.57791348e+03 1.37424480e+03 2.25095562e+03 | -1.57791348e+03 1.37424480e+03 2.25095562e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTT (Configuration in file "config-Co-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1012.37911164 2^p V(r_1,...,r_N) = 1012.37911164 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.30852993e+02 -8.83992911e+02 1.84844263e+02 | -4.30852993e+02 -8.83992911e+02 1.84844263e+02 1 4.88648625e+02 6.66974199e+02 -1.22583825e+02 | 4.88648625e+02 6.66974199e+02 -1.22583825e+02 2 2.54535135e+02 -2.95385016e+02 1.57734333e+02 | 2.54535135e+02 -2.95385016e+02 1.57734333e+02 3 -3.12330767e+02 5.12403728e+02 -2.19994772e+02 | -3.12330767e+02 5.12403728e+02 -2.19994772e+02 4 -4.30852993e+02 -8.83992911e+02 1.84844263e+02 | -4.30852993e+02 -8.83992911e+02 1.84844263e+02 5 4.88648625e+02 6.66974199e+02 -1.22583825e+02 | 4.88648625e+02 6.66974199e+02 -1.22583825e+02 6 2.54535135e+02 -2.95385016e+02 1.57734333e+02 | 2.54535135e+02 -2.95385016e+02 1.57734333e+02 7 -3.12330767e+02 5.12403728e+02 -2.19994772e+02 | -3.12330767e+02 5.12403728e+02 -2.19994772e+02 8 -4.30852993e+02 -8.83992911e+02 1.84844263e+02 | -4.30852993e+02 -8.83992911e+02 1.84844263e+02 9 4.88648625e+02 6.66974199e+02 -1.22583825e+02 | 4.88648625e+02 6.66974199e+02 -1.22583825e+02 10 2.54535135e+02 -2.95385016e+02 1.57734333e+02 | 2.54535135e+02 -2.95385016e+02 1.57734333e+02 11 -3.12330767e+02 5.12403728e+02 -2.19994772e+02 | -3.12330767e+02 5.12403728e+02 -2.19994772e+02 12 -4.30852993e+02 -8.83992911e+02 1.84844263e+02 | -4.30852993e+02 -8.83992911e+02 1.84844263e+02 13 4.88648625e+02 6.66974199e+02 -1.22583825e+02 | 4.88648625e+02 6.66974199e+02 -1.22583825e+02 14 2.54535135e+02 -2.95385016e+02 1.57734333e+02 | 2.54535135e+02 -2.95385016e+02 1.57734333e+02 15 -3.12330767e+02 5.12403728e+02 -2.19994772e+02 | -3.12330767e+02 5.12403728e+02 -2.19994772e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTF (Configuration in file "config-Co-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1230.05560783 2^p V(r_1,...,r_N) = 1230.05560783 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.81653359e+01 -1.68610124e+03 -2.35308227e+03 | -4.81653359e+01 -1.68610124e+03 -2.35308227e+03 1 1.84253527e+02 -8.05222537e+02 -1.08485442e+03 | 1.84253527e+02 -8.05222537e+02 -1.08485442e+03 2 4.15911309e+02 9.22991062e+02 1.10911052e+03 | 4.15911309e+02 9.22991062e+02 1.10911052e+03 3 -5.51999500e+02 1.56833271e+03 2.32882617e+03 | -5.51999500e+02 1.56833271e+03 2.32882617e+03 4 -4.81653359e+01 -1.68610124e+03 -2.35308227e+03 | -4.81653359e+01 -1.68610124e+03 -2.35308227e+03 5 1.84253527e+02 -8.05222537e+02 -1.08485442e+03 | 1.84253527e+02 -8.05222537e+02 -1.08485442e+03 6 4.15911309e+02 9.22991062e+02 1.10911052e+03 | 4.15911309e+02 9.22991062e+02 1.10911052e+03 7 -5.51999500e+02 1.56833271e+03 2.32882617e+03 | -5.51999500e+02 1.56833271e+03 2.32882617e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FFT (Configuration in file "config-Co-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 414.377984084 2^p V(r_1,...,r_N) = 414.377984084 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.22580366e+02 -1.24286473e+02 -3.14341022e+01 | -1.22580366e+02 -1.24286473e+02 -3.14341022e+01 1 6.30053187e+02 3.16422032e+02 -9.83939659e+02 | 6.30053187e+02 3.16422032e+02 -9.83939659e+02 2 1.80309386e+02 -3.85319333e+02 3.60712638e+02 | 1.80309386e+02 -3.85319333e+02 3.60712638e+02 3 -6.87782207e+02 1.93183775e+02 6.54661123e+02 | -6.87782207e+02 1.93183775e+02 6.54661123e+02 4 -1.22580366e+02 -1.24286473e+02 -3.14341022e+01 | -1.22580366e+02 -1.24286473e+02 -3.14341022e+01 5 6.30053187e+02 3.16422032e+02 -9.83939659e+02 | 6.30053187e+02 3.16422032e+02 -9.83939659e+02 6 1.80309386e+02 -3.85319333e+02 3.60712638e+02 | 1.80309386e+02 -3.85319333e+02 3.60712638e+02 7 -6.87782207e+02 1.93183775e+02 6.54661123e+02 | -6.87782207e+02 1.93183775e+02 6.54661123e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTT (Configuration in file "config-Cr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1784623.1439 2^p V(r_1,...,r_N) = 1784623.1439 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.50048695e+05 -1.17913628e+06 -8.06533731e+05 | -1.50048695e+05 -1.17913628e+06 -8.06533731e+05 1 4.05543215e+05 3.71797988e+05 -3.68431198e+05 | 4.05543215e+05 3.71797988e+05 -3.68431198e+05 2 1.21627683e+05 -3.47978529e+05 2.91610500e+05 | 1.21627683e+05 -3.47978529e+05 2.91610500e+05 3 -3.77122203e+05 1.15531682e+06 8.83354429e+05 | -3.77122203e+05 1.15531682e+06 8.83354429e+05 4 -1.50048695e+05 -1.17913628e+06 -8.06533731e+05 | -1.50048695e+05 -1.17913628e+06 -8.06533731e+05 5 4.05543215e+05 3.71797988e+05 -3.68431198e+05 | 4.05543215e+05 3.71797988e+05 -3.68431198e+05 6 1.21627683e+05 -3.47978529e+05 2.91610500e+05 | 1.21627683e+05 -3.47978529e+05 2.91610500e+05 7 -3.77122203e+05 1.15531682e+06 8.83354429e+05 | -3.77122203e+05 1.15531682e+06 8.83354429e+05 8 -1.50048695e+05 -1.17913628e+06 -8.06533731e+05 | -1.50048695e+05 -1.17913628e+06 -8.06533731e+05 9 4.05543215e+05 3.71797988e+05 -3.68431198e+05 | 4.05543215e+05 3.71797988e+05 -3.68431198e+05 10 1.21627683e+05 -3.47978529e+05 2.91610500e+05 | 1.21627683e+05 -3.47978529e+05 2.91610500e+05 11 -3.77122203e+05 1.15531682e+06 8.83354429e+05 | -3.77122203e+05 1.15531682e+06 8.83354429e+05 12 -1.50048695e+05 -1.17913628e+06 -8.06533731e+05 | -1.50048695e+05 -1.17913628e+06 -8.06533731e+05 13 4.05543215e+05 3.71797988e+05 -3.68431198e+05 | 4.05543215e+05 3.71797988e+05 -3.68431198e+05 14 1.21627683e+05 -3.47978529e+05 2.91610500e+05 | 1.21627683e+05 -3.47978529e+05 2.91610500e+05 15 -3.77122203e+05 1.15531682e+06 8.83354429e+05 | -3.77122203e+05 1.15531682e+06 8.83354429e+05 16 -1.50048695e+05 -1.17913628e+06 -8.06533731e+05 | -1.50048695e+05 -1.17913628e+06 -8.06533731e+05 17 4.05543215e+05 3.71797988e+05 -3.68431198e+05 | 4.05543215e+05 3.71797988e+05 -3.68431198e+05 18 1.21627683e+05 -3.47978529e+05 2.91610500e+05 | 1.21627683e+05 -3.47978529e+05 2.91610500e+05 19 -3.77122203e+05 1.15531682e+06 8.83354429e+05 | -3.77122203e+05 1.15531682e+06 8.83354429e+05 20 -1.50048695e+05 -1.17913628e+06 -8.06533731e+05 | -1.50048695e+05 -1.17913628e+06 -8.06533731e+05 21 4.05543215e+05 3.71797988e+05 -3.68431198e+05 | 4.05543215e+05 3.71797988e+05 -3.68431198e+05 22 1.21627683e+05 -3.47978529e+05 2.91610500e+05 | 1.21627683e+05 -3.47978529e+05 2.91610500e+05 23 -3.77122203e+05 1.15531682e+06 8.83354429e+05 | -3.77122203e+05 1.15531682e+06 8.83354429e+05 24 -1.50048695e+05 -1.17913628e+06 -8.06533731e+05 | -1.50048695e+05 -1.17913628e+06 -8.06533731e+05 25 4.05543215e+05 3.71797988e+05 -3.68431198e+05 | 4.05543215e+05 3.71797988e+05 -3.68431198e+05 26 1.21627683e+05 -3.47978529e+05 2.91610500e+05 | 1.21627683e+05 -3.47978529e+05 2.91610500e+05 27 -3.77122203e+05 1.15531682e+06 8.83354429e+05 | -3.77122203e+05 1.15531682e+06 8.83354429e+05 28 -1.50048695e+05 -1.17913628e+06 -8.06533731e+05 | -1.50048695e+05 -1.17913628e+06 -8.06533731e+05 29 4.05543215e+05 3.71797988e+05 -3.68431198e+05 | 4.05543215e+05 3.71797988e+05 -3.68431198e+05 30 1.21627683e+05 -3.47978529e+05 2.91610500e+05 | 1.21627683e+05 -3.47978529e+05 2.91610500e+05 31 -3.77122203e+05 1.15531682e+06 8.83354429e+05 | -3.77122203e+05 1.15531682e+06 8.83354429e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTF (Configuration in file "config-Cr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7252.92720314 2^p V(r_1,...,r_N) = 7252.92720314 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.00010464e+03 -3.53457545e+03 -2.38446565e+03 | -2.00010464e+03 -3.53457545e+03 -2.38446565e+03 1 2.72373171e+03 1.37345241e+03 -2.18195010e+03 | 2.72373171e+03 1.37345241e+03 -2.18195010e+03 2 3.24867496e+03 -3.29928992e+03 1.84312756e+03 | 3.24867496e+03 -3.29928992e+03 1.84312756e+03 3 -3.97230203e+03 5.46041296e+03 2.72328819e+03 | -3.97230203e+03 5.46041296e+03 2.72328819e+03 4 -2.00010464e+03 -3.53457545e+03 -2.38446565e+03 | -2.00010464e+03 -3.53457545e+03 -2.38446565e+03 5 2.72373171e+03 1.37345241e+03 -2.18195010e+03 | 2.72373171e+03 1.37345241e+03 -2.18195010e+03 6 3.24867496e+03 -3.29928992e+03 1.84312756e+03 | 3.24867496e+03 -3.29928992e+03 1.84312756e+03 7 -3.97230203e+03 5.46041296e+03 2.72328819e+03 | -3.97230203e+03 5.46041296e+03 2.72328819e+03 8 -2.00010464e+03 -3.53457545e+03 -2.38446565e+03 | -2.00010464e+03 -3.53457545e+03 -2.38446565e+03 9 2.72373171e+03 1.37345241e+03 -2.18195010e+03 | 2.72373171e+03 1.37345241e+03 -2.18195010e+03 10 3.24867496e+03 -3.29928992e+03 1.84312756e+03 | 3.24867496e+03 -3.29928992e+03 1.84312756e+03 11 -3.97230203e+03 5.46041296e+03 2.72328819e+03 | -3.97230203e+03 5.46041296e+03 2.72328819e+03 12 -2.00010464e+03 -3.53457545e+03 -2.38446565e+03 | -2.00010464e+03 -3.53457545e+03 -2.38446565e+03 13 2.72373171e+03 1.37345241e+03 -2.18195010e+03 | 2.72373171e+03 1.37345241e+03 -2.18195010e+03 14 3.24867496e+03 -3.29928992e+03 1.84312756e+03 | 3.24867496e+03 -3.29928992e+03 1.84312756e+03 15 -3.97230203e+03 5.46041296e+03 2.72328819e+03 | -3.97230203e+03 5.46041296e+03 2.72328819e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFT (Configuration in file "config-Cr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3229.48056832 2^p V(r_1,...,r_N) = 3229.48056832 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.28256711e+03 -7.45177566e+02 1.93382597e+03 | -1.28256711e+03 -7.45177566e+02 1.93382597e+03 1 -1.45305199e+03 3.28146633e+02 1.30880212e+03 | -1.45305199e+03 3.28146633e+02 1.30880212e+03 2 1.46690122e+03 -3.73681278e+02 -1.35924639e+03 | 1.46690122e+03 -3.73681278e+02 -1.35924639e+03 3 1.26871788e+03 7.90712210e+02 -1.88338169e+03 | 1.26871788e+03 7.90712210e+02 -1.88338169e+03 4 -1.28256711e+03 -7.45177566e+02 1.93382597e+03 | -1.28256711e+03 -7.45177566e+02 1.93382597e+03 5 -1.45305199e+03 3.28146633e+02 1.30880212e+03 | -1.45305199e+03 3.28146633e+02 1.30880212e+03 6 1.46690122e+03 -3.73681278e+02 -1.35924639e+03 | 1.46690122e+03 -3.73681278e+02 -1.35924639e+03 7 1.26871788e+03 7.90712210e+02 -1.88338169e+03 | 1.26871788e+03 7.90712210e+02 -1.88338169e+03 8 -1.28256711e+03 -7.45177566e+02 1.93382597e+03 | -1.28256711e+03 -7.45177566e+02 1.93382597e+03 9 -1.45305199e+03 3.28146633e+02 1.30880212e+03 | -1.45305199e+03 3.28146633e+02 1.30880212e+03 10 1.46690122e+03 -3.73681278e+02 -1.35924639e+03 | 1.46690122e+03 -3.73681278e+02 -1.35924639e+03 11 1.26871788e+03 7.90712210e+02 -1.88338169e+03 | 1.26871788e+03 7.90712210e+02 -1.88338169e+03 12 -1.28256711e+03 -7.45177566e+02 1.93382597e+03 | -1.28256711e+03 -7.45177566e+02 1.93382597e+03 13 -1.45305199e+03 3.28146633e+02 1.30880212e+03 | -1.45305199e+03 3.28146633e+02 1.30880212e+03 14 1.46690122e+03 -3.73681278e+02 -1.35924639e+03 | 1.46690122e+03 -3.73681278e+02 -1.35924639e+03 15 1.26871788e+03 7.90712210e+02 -1.88338169e+03 | 1.26871788e+03 7.90712210e+02 -1.88338169e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFF (Configuration in file "config-Cr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 566.316403502 2^p V(r_1,...,r_N) = 566.316403502 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.45905545e+02 -3.10930092e+02 -6.12879227e+02 | 3.45905545e+02 -3.10930092e+02 -6.12879227e+02 1 -2.16839503e+02 4.87187175e+02 -3.98176230e+02 | -2.16839503e+02 4.87187175e+02 -3.98176230e+02 2 -2.45780475e+02 -4.79569961e+02 7.05076562e+02 | -2.45780475e+02 -4.79569961e+02 7.05076562e+02 3 1.16714433e+02 3.03312878e+02 3.05978895e+02 | 1.16714433e+02 3.03312878e+02 3.05978895e+02 4 3.45905545e+02 -3.10930092e+02 -6.12879227e+02 | 3.45905545e+02 -3.10930092e+02 -6.12879227e+02 5 -2.16839503e+02 4.87187175e+02 -3.98176230e+02 | -2.16839503e+02 4.87187175e+02 -3.98176230e+02 6 -2.45780475e+02 -4.79569961e+02 7.05076562e+02 | -2.45780475e+02 -4.79569961e+02 7.05076562e+02 7 1.16714433e+02 3.03312878e+02 3.05978895e+02 | 1.16714433e+02 3.03312878e+02 3.05978895e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTT (Configuration in file "config-Cr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 15606.3472228 2^p V(r_1,...,r_N) = 15606.3472228 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.31505458e+04 -1.33173007e+04 -3.39153484e+03 | -1.31505458e+04 -1.33173007e+04 -3.39153484e+03 1 1.35235621e+04 1.55218415e+04 -2.02170015e+03 | 1.35235621e+04 1.55218415e+04 -2.02170015e+03 2 2.66716243e+03 -4.23615814e+03 3.52155103e+03 | 2.66716243e+03 -4.23615814e+03 3.52155103e+03 3 -3.04017872e+03 2.03161738e+03 1.89168397e+03 | -3.04017872e+03 2.03161738e+03 1.89168397e+03 4 -1.31505458e+04 -1.33173007e+04 -3.39153484e+03 | -1.31505458e+04 -1.33173007e+04 -3.39153484e+03 5 1.35235621e+04 1.55218415e+04 -2.02170015e+03 | 1.35235621e+04 1.55218415e+04 -2.02170015e+03 6 2.66716243e+03 -4.23615814e+03 3.52155103e+03 | 2.66716243e+03 -4.23615814e+03 3.52155103e+03 7 -3.04017872e+03 2.03161738e+03 1.89168397e+03 | -3.04017872e+03 2.03161738e+03 1.89168397e+03 8 -1.31505458e+04 -1.33173007e+04 -3.39153484e+03 | -1.31505458e+04 -1.33173007e+04 -3.39153484e+03 9 1.35235621e+04 1.55218415e+04 -2.02170015e+03 | 1.35235621e+04 1.55218415e+04 -2.02170015e+03 10 2.66716243e+03 -4.23615814e+03 3.52155103e+03 | 2.66716243e+03 -4.23615814e+03 3.52155103e+03 11 -3.04017872e+03 2.03161738e+03 1.89168397e+03 | -3.04017872e+03 2.03161738e+03 1.89168397e+03 12 -1.31505458e+04 -1.33173007e+04 -3.39153484e+03 | -1.31505458e+04 -1.33173007e+04 -3.39153484e+03 13 1.35235621e+04 1.55218415e+04 -2.02170015e+03 | 1.35235621e+04 1.55218415e+04 -2.02170015e+03 14 2.66716243e+03 -4.23615814e+03 3.52155103e+03 | 2.66716243e+03 -4.23615814e+03 3.52155103e+03 15 -3.04017872e+03 2.03161738e+03 1.89168397e+03 | -3.04017872e+03 2.03161738e+03 1.89168397e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTF (Configuration in file "config-Cr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2143.96929954 2^p V(r_1,...,r_N) = 2143.96929954 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.71227090e+03 -1.82679184e+03 -1.78239064e+03 | -3.71227090e+03 -1.82679184e+03 -1.78239064e+03 1 2.57674469e+03 2.33336126e+03 -7.63089132e+02 | 2.57674469e+03 2.33336126e+03 -7.63089132e+02 2 2.10534835e+03 2.87131954e+02 1.95412206e+03 | 2.10534835e+03 2.87131954e+02 1.95412206e+03 3 -9.69822145e+02 -7.93701371e+02 5.91357719e+02 | -9.69822145e+02 -7.93701371e+02 5.91357719e+02 4 -3.71227090e+03 -1.82679184e+03 -1.78239064e+03 | -3.71227090e+03 -1.82679184e+03 -1.78239064e+03 5 2.57674469e+03 2.33336126e+03 -7.63089132e+02 | 2.57674469e+03 2.33336126e+03 -7.63089132e+02 6 2.10534835e+03 2.87131954e+02 1.95412206e+03 | 2.10534835e+03 2.87131954e+02 1.95412206e+03 7 -9.69822145e+02 -7.93701371e+02 5.91357719e+02 | -9.69822145e+02 -7.93701371e+02 5.91357719e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FFT (Configuration in file "config-Cr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5854.17667133 2^p V(r_1,...,r_N) = 5854.17667133 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.59633041e+03 -2.62986682e+03 2.40672030e+03 | -3.59633041e+03 -2.62986682e+03 2.40672030e+03 1 -2.21003726e+02 1.16672901e+04 1.16947498e+04 | -2.21003726e+02 1.16672901e+04 1.16947498e+04 2 5.09328431e+03 -9.99598634e+03 -1.31413254e+04 | 5.09328431e+03 -9.99598634e+03 -1.31413254e+04 3 -1.27595018e+03 9.58563049e+02 -9.60144685e+02 | -1.27595018e+03 9.58563049e+02 -9.60144685e+02 4 -3.59633041e+03 -2.62986682e+03 2.40672030e+03 | -3.59633041e+03 -2.62986682e+03 2.40672030e+03 5 -2.21003726e+02 1.16672901e+04 1.16947498e+04 | -2.21003726e+02 1.16672901e+04 1.16947498e+04 6 5.09328431e+03 -9.99598634e+03 -1.31413254e+04 | 5.09328431e+03 -9.99598634e+03 -1.31413254e+04 7 -1.27595018e+03 9.58563049e+02 -9.60144685e+02 | -1.27595018e+03 9.58563049e+02 -9.60144685e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TTT (Configuration in file "config-Cs-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 43795431162.7 2^p V(r_1,...,r_N) = 43795431162.7 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.04804913e+10 -8.91214882e+09 -4.08411811e+09 | -1.04804913e+10 -8.91214882e+09 -4.08411811e+09 1 2.51278711e+10 -8.42645538e+09 -6.43055975e+10 | 2.51278711e+10 -8.42645538e+09 -6.43055975e+10 2 3.59441037e+09 -2.92941641e+09 1.43855660e+09 | 3.59441037e+09 -2.92941641e+09 1.43855660e+09 3 -1.82417902e+10 2.02680206e+10 6.69511590e+10 | -1.82417902e+10 2.02680206e+10 6.69511590e+10 4 -1.04804913e+10 -8.91214882e+09 -4.08411811e+09 | -1.04804913e+10 -8.91214882e+09 -4.08411811e+09 5 2.51278711e+10 -8.42645538e+09 -6.43055975e+10 | 2.51278711e+10 -8.42645538e+09 -6.43055975e+10 6 3.59441037e+09 -2.92941641e+09 1.43855660e+09 | 3.59441037e+09 -2.92941641e+09 1.43855660e+09 7 -1.82417902e+10 2.02680206e+10 6.69511590e+10 | -1.82417902e+10 2.02680206e+10 6.69511590e+10 8 -1.04804913e+10 -8.91214882e+09 -4.08411811e+09 | -1.04804913e+10 -8.91214882e+09 -4.08411811e+09 9 2.51278711e+10 -8.42645538e+09 -6.43055975e+10 | 2.51278711e+10 -8.42645538e+09 -6.43055975e+10 10 3.59441037e+09 -2.92941641e+09 1.43855660e+09 | 3.59441037e+09 -2.92941641e+09 1.43855660e+09 11 -1.82417902e+10 2.02680206e+10 6.69511590e+10 | -1.82417902e+10 2.02680206e+10 6.69511590e+10 12 -1.04804913e+10 -8.91214882e+09 -4.08411811e+09 | -1.04804913e+10 -8.91214882e+09 -4.08411811e+09 13 2.51278711e+10 -8.42645538e+09 -6.43055975e+10 | 2.51278711e+10 -8.42645538e+09 -6.43055975e+10 14 3.59441037e+09 -2.92941641e+09 1.43855660e+09 | 3.59441037e+09 -2.92941641e+09 1.43855660e+09 15 -1.82417902e+10 2.02680206e+10 6.69511590e+10 | -1.82417902e+10 2.02680206e+10 6.69511590e+10 16 -1.04804913e+10 -8.91214882e+09 -4.08411811e+09 | -1.04804913e+10 -8.91214882e+09 -4.08411811e+09 17 2.51278711e+10 -8.42645538e+09 -6.43055975e+10 | 2.51278711e+10 -8.42645538e+09 -6.43055975e+10 18 3.59441037e+09 -2.92941641e+09 1.43855660e+09 | 3.59441037e+09 -2.92941641e+09 1.43855660e+09 19 -1.82417902e+10 2.02680206e+10 6.69511590e+10 | -1.82417902e+10 2.02680206e+10 6.69511590e+10 20 -1.04804913e+10 -8.91214882e+09 -4.08411811e+09 | -1.04804913e+10 -8.91214882e+09 -4.08411811e+09 21 2.51278711e+10 -8.42645538e+09 -6.43055975e+10 | 2.51278711e+10 -8.42645538e+09 -6.43055975e+10 22 3.59441037e+09 -2.92941641e+09 1.43855660e+09 | 3.59441037e+09 -2.92941641e+09 1.43855660e+09 23 -1.82417902e+10 2.02680206e+10 6.69511590e+10 | -1.82417902e+10 2.02680206e+10 6.69511590e+10 24 -1.04804913e+10 -8.91214882e+09 -4.08411811e+09 | -1.04804913e+10 -8.91214882e+09 -4.08411811e+09 25 2.51278711e+10 -8.42645538e+09 -6.43055975e+10 | 2.51278711e+10 -8.42645538e+09 -6.43055975e+10 26 3.59441037e+09 -2.92941641e+09 1.43855660e+09 | 3.59441037e+09 -2.92941641e+09 1.43855660e+09 27 -1.82417902e+10 2.02680206e+10 6.69511590e+10 | -1.82417902e+10 2.02680206e+10 6.69511590e+10 28 -1.04804913e+10 -8.91214882e+09 -4.08411811e+09 | -1.04804913e+10 -8.91214882e+09 -4.08411811e+09 29 2.51278711e+10 -8.42645538e+09 -6.43055975e+10 | 2.51278711e+10 -8.42645538e+09 -6.43055975e+10 30 3.59441037e+09 -2.92941641e+09 1.43855660e+09 | 3.59441037e+09 -2.92941641e+09 1.43855660e+09 31 -1.82417902e+10 2.02680206e+10 6.69511590e+10 | -1.82417902e+10 2.02680206e+10 6.69511590e+10 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TTF (Configuration in file "config-Cs-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1127928.73197 2^p V(r_1,...,r_N) = 1127928.73197 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.71443550e+05 7.03174013e+05 -1.67362819e+05 | 6.71443550e+05 7.03174013e+05 -1.67362819e+05 1 -7.44936234e+05 -7.01493284e+05 -6.75505672e+04 | -7.44936234e+05 -7.01493284e+05 -6.75505672e+04 2 2.01010961e+05 1.01245823e+05 1.21102860e+05 | 2.01010961e+05 1.01245823e+05 1.21102860e+05 3 -1.27518277e+05 -1.02926553e+05 1.13810526e+05 | -1.27518277e+05 -1.02926553e+05 1.13810526e+05 4 6.71443550e+05 7.03174013e+05 -1.67362819e+05 | 6.71443550e+05 7.03174013e+05 -1.67362819e+05 5 -7.44936234e+05 -7.01493284e+05 -6.75505672e+04 | -7.44936234e+05 -7.01493284e+05 -6.75505672e+04 6 2.01010961e+05 1.01245823e+05 1.21102860e+05 | 2.01010961e+05 1.01245823e+05 1.21102860e+05 7 -1.27518277e+05 -1.02926553e+05 1.13810526e+05 | -1.27518277e+05 -1.02926553e+05 1.13810526e+05 8 6.71443550e+05 7.03174013e+05 -1.67362819e+05 | 6.71443550e+05 7.03174013e+05 -1.67362819e+05 9 -7.44936234e+05 -7.01493284e+05 -6.75505672e+04 | -7.44936234e+05 -7.01493284e+05 -6.75505672e+04 10 2.01010961e+05 1.01245823e+05 1.21102860e+05 | 2.01010961e+05 1.01245823e+05 1.21102860e+05 11 -1.27518277e+05 -1.02926553e+05 1.13810526e+05 | -1.27518277e+05 -1.02926553e+05 1.13810526e+05 12 6.71443550e+05 7.03174013e+05 -1.67362819e+05 | 6.71443550e+05 7.03174013e+05 -1.67362819e+05 13 -7.44936234e+05 -7.01493284e+05 -6.75505672e+04 | -7.44936234e+05 -7.01493284e+05 -6.75505672e+04 14 2.01010961e+05 1.01245823e+05 1.21102860e+05 | 2.01010961e+05 1.01245823e+05 1.21102860e+05 15 -1.27518277e+05 -1.02926553e+05 1.13810526e+05 | -1.27518277e+05 -1.02926553e+05 1.13810526e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TFT (Configuration in file "config-Cs-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2311251.67315 2^p V(r_1,...,r_N) = 2311251.67315 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.48812406e+05 -1.33187595e+06 7.72565031e+05 | -4.48812406e+05 -1.33187595e+06 7.72565031e+05 1 4.56758981e+05 9.93965624e+05 -3.64709287e+05 | 4.56758981e+05 9.93965624e+05 -3.64709287e+05 2 2.69656854e+05 -7.90035555e+05 4.67486318e+05 | 2.69656854e+05 -7.90035555e+05 4.67486318e+05 3 -2.77603429e+05 1.12794588e+06 -8.75342062e+05 | -2.77603429e+05 1.12794588e+06 -8.75342062e+05 4 -4.48812406e+05 -1.33187595e+06 7.72565031e+05 | -4.48812406e+05 -1.33187595e+06 7.72565031e+05 5 4.56758981e+05 9.93965624e+05 -3.64709287e+05 | 4.56758981e+05 9.93965624e+05 -3.64709287e+05 6 2.69656854e+05 -7.90035555e+05 4.67486318e+05 | 2.69656854e+05 -7.90035555e+05 4.67486318e+05 7 -2.77603429e+05 1.12794588e+06 -8.75342062e+05 | -2.77603429e+05 1.12794588e+06 -8.75342062e+05 8 -4.48812406e+05 -1.33187595e+06 7.72565031e+05 | -4.48812406e+05 -1.33187595e+06 7.72565031e+05 9 4.56758981e+05 9.93965624e+05 -3.64709287e+05 | 4.56758981e+05 9.93965624e+05 -3.64709287e+05 10 2.69656854e+05 -7.90035555e+05 4.67486318e+05 | 2.69656854e+05 -7.90035555e+05 4.67486318e+05 11 -2.77603429e+05 1.12794588e+06 -8.75342062e+05 | -2.77603429e+05 1.12794588e+06 -8.75342062e+05 12 -4.48812406e+05 -1.33187595e+06 7.72565031e+05 | -4.48812406e+05 -1.33187595e+06 7.72565031e+05 13 4.56758981e+05 9.93965624e+05 -3.64709287e+05 | 4.56758981e+05 9.93965624e+05 -3.64709287e+05 14 2.69656854e+05 -7.90035555e+05 4.67486318e+05 | 2.69656854e+05 -7.90035555e+05 4.67486318e+05 15 -2.77603429e+05 1.12794588e+06 -8.75342062e+05 | -2.77603429e+05 1.12794588e+06 -8.75342062e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TFF (Configuration in file "config-Cs-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 621755.64962 2^p V(r_1,...,r_N) = 621755.64962 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.04796071e+05 -3.42529551e+05 -2.70273663e+05 | -2.04796071e+05 -3.42529551e+05 -2.70273663e+05 1 9.19043582e+05 3.93392656e+05 -7.37002491e+05 | 9.19043582e+05 3.93392656e+05 -7.37002491e+05 2 3.83522562e+04 -1.93317578e+05 1.39618449e+05 | 3.83522562e+04 -1.93317578e+05 1.39618449e+05 3 -7.52599767e+05 1.42454473e+05 8.67657705e+05 | -7.52599767e+05 1.42454473e+05 8.67657705e+05 4 -2.04796071e+05 -3.42529551e+05 -2.70273663e+05 | -2.04796071e+05 -3.42529551e+05 -2.70273663e+05 5 9.19043582e+05 3.93392656e+05 -7.37002491e+05 | 9.19043582e+05 3.93392656e+05 -7.37002491e+05 6 3.83522562e+04 -1.93317578e+05 1.39618449e+05 | 3.83522562e+04 -1.93317578e+05 1.39618449e+05 7 -7.52599767e+05 1.42454473e+05 8.67657705e+05 | -7.52599767e+05 1.42454473e+05 8.67657705e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = FTT (Configuration in file "config-Cs-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1526874.23385 2^p V(r_1,...,r_N) = 1526874.23385 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.74436770e+05 -3.03461107e+05 -3.98642345e+05 | -2.74436770e+05 -3.03461107e+05 -3.98642345e+05 1 2.78335668e+05 -2.53068613e+05 2.30245058e+05 | 2.78335668e+05 -2.53068613e+05 2.30245058e+05 2 6.27412411e+05 7.18744667e+05 -1.07839461e+05 | 6.27412411e+05 7.18744667e+05 -1.07839461e+05 3 -6.31311309e+05 -1.62214947e+05 2.76236748e+05 | -6.31311309e+05 -1.62214947e+05 2.76236748e+05 4 -2.74436770e+05 -3.03461107e+05 -3.98642345e+05 | -2.74436770e+05 -3.03461107e+05 -3.98642345e+05 5 2.78335668e+05 -2.53068613e+05 2.30245058e+05 | 2.78335668e+05 -2.53068613e+05 2.30245058e+05 6 6.27412411e+05 7.18744667e+05 -1.07839461e+05 | 6.27412411e+05 7.18744667e+05 -1.07839461e+05 7 -6.31311309e+05 -1.62214947e+05 2.76236748e+05 | -6.31311309e+05 -1.62214947e+05 2.76236748e+05 8 -2.74436770e+05 -3.03461107e+05 -3.98642345e+05 | -2.74436770e+05 -3.03461107e+05 -3.98642345e+05 9 2.78335668e+05 -2.53068613e+05 2.30245058e+05 | 2.78335668e+05 -2.53068613e+05 2.30245058e+05 10 6.27412411e+05 7.18744667e+05 -1.07839461e+05 | 6.27412411e+05 7.18744667e+05 -1.07839461e+05 11 -6.31311309e+05 -1.62214947e+05 2.76236748e+05 | -6.31311309e+05 -1.62214947e+05 2.76236748e+05 12 -2.74436770e+05 -3.03461107e+05 -3.98642345e+05 | -2.74436770e+05 -3.03461107e+05 -3.98642345e+05 13 2.78335668e+05 -2.53068613e+05 2.30245058e+05 | 2.78335668e+05 -2.53068613e+05 2.30245058e+05 14 6.27412411e+05 7.18744667e+05 -1.07839461e+05 | 6.27412411e+05 7.18744667e+05 -1.07839461e+05 15 -6.31311309e+05 -1.62214947e+05 2.76236748e+05 | -6.31311309e+05 -1.62214947e+05 2.76236748e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = FTF (Configuration in file "config-Cs-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 607469.598138 2^p V(r_1,...,r_N) = 607469.598138 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.17815032e+05 1.07745170e+05 -4.76883836e+05 | -4.17815032e+05 1.07745170e+05 -4.76883836e+05 1 9.40761634e+04 -9.74113090e+04 -1.16668325e+05 | 9.40761634e+04 -9.74113090e+04 -1.16668325e+05 2 1.20600780e+06 8.00340034e+05 2.78757528e+05 | 1.20600780e+06 8.00340034e+05 2.78757528e+05 3 -8.82268931e+05 -8.10673895e+05 3.14794633e+05 | -8.82268931e+05 -8.10673895e+05 3.14794633e+05 4 -4.17815032e+05 1.07745170e+05 -4.76883836e+05 | -4.17815032e+05 1.07745170e+05 -4.76883836e+05 5 9.40761634e+04 -9.74113090e+04 -1.16668325e+05 | 9.40761634e+04 -9.74113090e+04 -1.16668325e+05 6 1.20600780e+06 8.00340034e+05 2.78757528e+05 | 1.20600780e+06 8.00340034e+05 2.78757528e+05 7 -8.82268931e+05 -8.10673895e+05 3.14794633e+05 | -8.82268931e+05 -8.10673895e+05 3.14794633e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = FFT (Configuration in file "config-Cs-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1003017.44058 2^p V(r_1,...,r_N) = 1003017.44058 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.41698498e+06 -3.27912893e+05 -1.44167009e+06 | -1.41698498e+06 -3.27912893e+05 -1.44167009e+06 1 4.26206172e+05 2.34466848e+05 -2.92643788e+05 | 4.26206172e+05 2.34466848e+05 -2.92643788e+05 2 1.55475068e+06 -5.84084592e+05 1.30916760e+06 | 1.55475068e+06 -5.84084592e+05 1.30916760e+06 3 -5.63971871e+05 6.77530636e+05 4.25146285e+05 | -5.63971871e+05 6.77530636e+05 4.25146285e+05 4 -1.41698498e+06 -3.27912893e+05 -1.44167009e+06 | -1.41698498e+06 -3.27912893e+05 -1.44167009e+06 5 4.26206172e+05 2.34466848e+05 -2.92643788e+05 | 4.26206172e+05 2.34466848e+05 -2.92643788e+05 6 1.55475068e+06 -5.84084592e+05 1.30916760e+06 | 1.55475068e+06 -5.84084592e+05 1.30916760e+06 7 -5.63971871e+05 6.77530636e+05 4.25146285e+05 | -5.63971871e+05 6.77530636e+05 4.25146285e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3002270345.66 2^p V(r_1,...,r_N) = 3002270345.66 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.96532760e+08 -8.73650114e+08 -8.81074297e+08 | -9.96532760e+08 -8.73650114e+08 -8.81074297e+08 1 5.03648931e+09 6.22068448e+08 -3.20962748e+09 | 5.03648931e+09 6.22068448e+08 -3.20962748e+09 2 1.22569950e+08 -1.97392365e+08 1.53918838e+08 | 1.22569950e+08 -1.97392365e+08 1.53918838e+08 3 -4.16252650e+09 4.48974031e+08 3.93678294e+09 | -4.16252650e+09 4.48974031e+08 3.93678294e+09 4 -9.96532760e+08 -8.73650114e+08 -8.81074297e+08 | -9.96532760e+08 -8.73650114e+08 -8.81074297e+08 5 5.03648931e+09 6.22068448e+08 -3.20962748e+09 | 5.03648931e+09 6.22068448e+08 -3.20962748e+09 6 1.22569950e+08 -1.97392365e+08 1.53918838e+08 | 1.22569950e+08 -1.97392365e+08 1.53918838e+08 7 -4.16252650e+09 4.48974031e+08 3.93678294e+09 | -4.16252650e+09 4.48974031e+08 3.93678294e+09 8 -9.96532760e+08 -8.73650114e+08 -8.81074297e+08 | -9.96532760e+08 -8.73650114e+08 -8.81074297e+08 9 5.03648931e+09 6.22068448e+08 -3.20962748e+09 | 5.03648931e+09 6.22068448e+08 -3.20962748e+09 10 1.22569950e+08 -1.97392365e+08 1.53918838e+08 | 1.22569950e+08 -1.97392365e+08 1.53918838e+08 11 -4.16252650e+09 4.48974031e+08 3.93678294e+09 | -4.16252650e+09 4.48974031e+08 3.93678294e+09 12 -9.96532760e+08 -8.73650114e+08 -8.81074297e+08 | -9.96532760e+08 -8.73650114e+08 -8.81074297e+08 13 5.03648931e+09 6.22068448e+08 -3.20962748e+09 | 5.03648931e+09 6.22068448e+08 -3.20962748e+09 14 1.22569950e+08 -1.97392365e+08 1.53918838e+08 | 1.22569950e+08 -1.97392365e+08 1.53918838e+08 15 -4.16252650e+09 4.48974031e+08 3.93678294e+09 | -4.16252650e+09 4.48974031e+08 3.93678294e+09 16 -9.96532760e+08 -8.73650114e+08 -8.81074297e+08 | -9.96532760e+08 -8.73650114e+08 -8.81074297e+08 17 5.03648931e+09 6.22068448e+08 -3.20962748e+09 | 5.03648931e+09 6.22068448e+08 -3.20962748e+09 18 1.22569950e+08 -1.97392365e+08 1.53918838e+08 | 1.22569950e+08 -1.97392365e+08 1.53918838e+08 19 -4.16252650e+09 4.48974031e+08 3.93678294e+09 | -4.16252650e+09 4.48974031e+08 3.93678294e+09 20 -9.96532760e+08 -8.73650114e+08 -8.81074297e+08 | -9.96532760e+08 -8.73650114e+08 -8.81074297e+08 21 5.03648931e+09 6.22068448e+08 -3.20962748e+09 | 5.03648931e+09 6.22068448e+08 -3.20962748e+09 22 1.22569950e+08 -1.97392365e+08 1.53918838e+08 | 1.22569950e+08 -1.97392365e+08 1.53918838e+08 23 -4.16252650e+09 4.48974031e+08 3.93678294e+09 | -4.16252650e+09 4.48974031e+08 3.93678294e+09 24 -9.96532760e+08 -8.73650114e+08 -8.81074297e+08 | -9.96532760e+08 -8.73650114e+08 -8.81074297e+08 25 5.03648931e+09 6.22068448e+08 -3.20962748e+09 | 5.03648931e+09 6.22068448e+08 -3.20962748e+09 26 1.22569950e+08 -1.97392365e+08 1.53918838e+08 | 1.22569950e+08 -1.97392365e+08 1.53918838e+08 27 -4.16252650e+09 4.48974031e+08 3.93678294e+09 | -4.16252650e+09 4.48974031e+08 3.93678294e+09 28 -9.96532760e+08 -8.73650114e+08 -8.81074297e+08 | -9.96532760e+08 -8.73650114e+08 -8.81074297e+08 29 5.03648931e+09 6.22068448e+08 -3.20962748e+09 | 5.03648931e+09 6.22068448e+08 -3.20962748e+09 30 1.22569950e+08 -1.97392365e+08 1.53918838e+08 | 1.22569950e+08 -1.97392365e+08 1.53918838e+08 31 -4.16252650e+09 4.48974031e+08 3.93678294e+09 | -4.16252650e+09 4.48974031e+08 3.93678294e+09 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1073.03499421 2^p V(r_1,...,r_N) = 1073.03499421 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.58836128e+02 -4.76907861e+02 -3.37642617e+02 | 3.58836128e+02 -4.76907861e+02 -3.37642617e+02 1 -3.47031896e+02 3.27366459e+02 -1.77550778e+02 | -3.47031896e+02 3.27366459e+02 -1.77550778e+02 2 -4.85763765e+02 -6.26267501e+02 2.48708113e+02 | -4.85763765e+02 -6.26267501e+02 2.48708113e+02 3 4.73959533e+02 7.75808903e+02 2.66485283e+02 | 4.73959533e+02 7.75808903e+02 2.66485283e+02 4 3.58836128e+02 -4.76907861e+02 -3.37642617e+02 | 3.58836128e+02 -4.76907861e+02 -3.37642617e+02 5 -3.47031896e+02 3.27366459e+02 -1.77550778e+02 | -3.47031896e+02 3.27366459e+02 -1.77550778e+02 6 -4.85763765e+02 -6.26267501e+02 2.48708113e+02 | -4.85763765e+02 -6.26267501e+02 2.48708113e+02 7 4.73959533e+02 7.75808903e+02 2.66485283e+02 | 4.73959533e+02 7.75808903e+02 2.66485283e+02 8 3.58836128e+02 -4.76907861e+02 -3.37642617e+02 | 3.58836128e+02 -4.76907861e+02 -3.37642617e+02 9 -3.47031896e+02 3.27366459e+02 -1.77550778e+02 | -3.47031896e+02 3.27366459e+02 -1.77550778e+02 10 -4.85763765e+02 -6.26267501e+02 2.48708113e+02 | -4.85763765e+02 -6.26267501e+02 2.48708113e+02 11 4.73959533e+02 7.75808903e+02 2.66485283e+02 | 4.73959533e+02 7.75808903e+02 2.66485283e+02 12 3.58836128e+02 -4.76907861e+02 -3.37642617e+02 | 3.58836128e+02 -4.76907861e+02 -3.37642617e+02 13 -3.47031896e+02 3.27366459e+02 -1.77550778e+02 | -3.47031896e+02 3.27366459e+02 -1.77550778e+02 14 -4.85763765e+02 -6.26267501e+02 2.48708113e+02 | -4.85763765e+02 -6.26267501e+02 2.48708113e+02 15 4.73959533e+02 7.75808903e+02 2.66485283e+02 | 4.73959533e+02 7.75808903e+02 2.66485283e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1252.94607888 2^p V(r_1,...,r_N) = 1252.94607888 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.23326935e+02 -2.21715594e+02 -3.75346332e+02 | -5.23326935e+02 -2.21715594e+02 -3.75346332e+02 1 7.85590933e+02 3.15020516e+02 -7.56971446e+02 | 7.85590933e+02 3.15020516e+02 -7.56971446e+02 2 5.80451726e+02 -2.02910121e+02 5.49411490e+02 | 5.80451726e+02 -2.02910121e+02 5.49411490e+02 3 -8.42715724e+02 1.09605199e+02 5.82906288e+02 | -8.42715724e+02 1.09605199e+02 5.82906288e+02 4 -5.23326935e+02 -2.21715594e+02 -3.75346332e+02 | -5.23326935e+02 -2.21715594e+02 -3.75346332e+02 5 7.85590933e+02 3.15020516e+02 -7.56971446e+02 | 7.85590933e+02 3.15020516e+02 -7.56971446e+02 6 5.80451726e+02 -2.02910121e+02 5.49411490e+02 | 5.80451726e+02 -2.02910121e+02 5.49411490e+02 7 -8.42715724e+02 1.09605199e+02 5.82906288e+02 | -8.42715724e+02 1.09605199e+02 5.82906288e+02 8 -5.23326935e+02 -2.21715594e+02 -3.75346332e+02 | -5.23326935e+02 -2.21715594e+02 -3.75346332e+02 9 7.85590933e+02 3.15020516e+02 -7.56971446e+02 | 7.85590933e+02 3.15020516e+02 -7.56971446e+02 10 5.80451726e+02 -2.02910121e+02 5.49411490e+02 | 5.80451726e+02 -2.02910121e+02 5.49411490e+02 11 -8.42715724e+02 1.09605199e+02 5.82906288e+02 | -8.42715724e+02 1.09605199e+02 5.82906288e+02 12 -5.23326935e+02 -2.21715594e+02 -3.75346332e+02 | -5.23326935e+02 -2.21715594e+02 -3.75346332e+02 13 7.85590933e+02 3.15020516e+02 -7.56971446e+02 | 7.85590933e+02 3.15020516e+02 -7.56971446e+02 14 5.80451726e+02 -2.02910121e+02 5.49411490e+02 | 5.80451726e+02 -2.02910121e+02 5.49411490e+02 15 -8.42715724e+02 1.09605199e+02 5.82906288e+02 | -8.42715724e+02 1.09605199e+02 5.82906288e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 776.346388661 2^p V(r_1,...,r_N) = 776.346388661 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.07187661e+02 -4.35017214e+02 -2.06291303e+02 | -3.07187661e+02 -4.35017214e+02 -2.06291303e+02 1 1.11199232e+03 5.60075344e+02 -1.60926031e+03 | 1.11199232e+03 5.60075344e+02 -1.60926031e+03 2 1.45882258e+02 -5.67739446e+02 6.99996422e+02 | 1.45882258e+02 -5.67739446e+02 6.99996422e+02 3 -9.50686918e+02 4.42681316e+02 1.11555519e+03 | -9.50686918e+02 4.42681316e+02 1.11555519e+03 4 -3.07187661e+02 -4.35017214e+02 -2.06291303e+02 | -3.07187661e+02 -4.35017214e+02 -2.06291303e+02 5 1.11199232e+03 5.60075344e+02 -1.60926031e+03 | 1.11199232e+03 5.60075344e+02 -1.60926031e+03 6 1.45882258e+02 -5.67739446e+02 6.99996422e+02 | 1.45882258e+02 -5.67739446e+02 6.99996422e+02 7 -9.50686918e+02 4.42681316e+02 1.11555519e+03 | -9.50686918e+02 4.42681316e+02 1.11555519e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2518.85382951 2^p V(r_1,...,r_N) = 2518.85382951 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.74469211e+02 1.46463313e+03 -1.76967100e+03 | -5.74469211e+02 1.46463313e+03 -1.76967100e+03 1 4.96561158e+02 -9.44172035e+02 5.44574668e+02 | 4.96561158e+02 -9.44172035e+02 5.44574668e+02 2 7.19516420e+02 7.28153356e+02 -1.90144161e+01 | 7.19516420e+02 7.28153356e+02 -1.90144161e+01 3 -6.41608367e+02 -1.24861445e+03 1.24411075e+03 | -6.41608367e+02 -1.24861445e+03 1.24411075e+03 4 -5.74469211e+02 1.46463313e+03 -1.76967100e+03 | -5.74469211e+02 1.46463313e+03 -1.76967100e+03 5 4.96561158e+02 -9.44172035e+02 5.44574668e+02 | 4.96561158e+02 -9.44172035e+02 5.44574668e+02 6 7.19516420e+02 7.28153356e+02 -1.90144161e+01 | 7.19516420e+02 7.28153356e+02 -1.90144161e+01 7 -6.41608367e+02 -1.24861445e+03 1.24411075e+03 | -6.41608367e+02 -1.24861445e+03 1.24411075e+03 8 -5.74469211e+02 1.46463313e+03 -1.76967100e+03 | -5.74469211e+02 1.46463313e+03 -1.76967100e+03 9 4.96561158e+02 -9.44172035e+02 5.44574668e+02 | 4.96561158e+02 -9.44172035e+02 5.44574668e+02 10 7.19516420e+02 7.28153356e+02 -1.90144161e+01 | 7.19516420e+02 7.28153356e+02 -1.90144161e+01 11 -6.41608367e+02 -1.24861445e+03 1.24411075e+03 | -6.41608367e+02 -1.24861445e+03 1.24411075e+03 12 -5.74469211e+02 1.46463313e+03 -1.76967100e+03 | -5.74469211e+02 1.46463313e+03 -1.76967100e+03 13 4.96561158e+02 -9.44172035e+02 5.44574668e+02 | 4.96561158e+02 -9.44172035e+02 5.44574668e+02 14 7.19516420e+02 7.28153356e+02 -1.90144161e+01 | 7.19516420e+02 7.28153356e+02 -1.90144161e+01 15 -6.41608367e+02 -1.24861445e+03 1.24411075e+03 | -6.41608367e+02 -1.24861445e+03 1.24411075e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 442.197473947 2^p V(r_1,...,r_N) = 442.197473947 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.06468543e+02 -4.04319384e+02 -6.10398652e+02 | -3.06468543e+02 -4.04319384e+02 -6.10398652e+02 1 1.81644478e+02 -2.54272533e+02 -5.29308905e+02 | 1.81644478e+02 -2.54272533e+02 -5.29308905e+02 2 2.23635600e+02 2.97087352e+02 5.25660367e+02 | 2.23635600e+02 2.97087352e+02 5.25660367e+02 3 -9.88115346e+01 3.61504564e+02 6.14047191e+02 | -9.88115346e+01 3.61504564e+02 6.14047191e+02 4 -3.06468543e+02 -4.04319384e+02 -6.10398652e+02 | -3.06468543e+02 -4.04319384e+02 -6.10398652e+02 5 1.81644478e+02 -2.54272533e+02 -5.29308905e+02 | 1.81644478e+02 -2.54272533e+02 -5.29308905e+02 6 2.23635600e+02 2.97087352e+02 5.25660367e+02 | 2.23635600e+02 2.97087352e+02 5.25660367e+02 7 -9.88115346e+01 3.61504564e+02 6.14047191e+02 | -9.88115346e+01 3.61504564e+02 6.14047191e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 272.346750546 2^p V(r_1,...,r_N) = 272.346750546 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.60729542e+02 -6.93276596e+01 1.76094882e+02 | -3.60729542e+02 -6.93276596e+01 1.76094882e+02 1 3.48790250e+02 3.67089042e+01 -2.43439445e+02 | 3.48790250e+02 3.67089042e+01 -2.43439445e+02 2 3.43383832e+02 -1.63842680e+02 -7.26908006e+01 | 3.43383832e+02 -1.63842680e+02 -7.26908006e+01 3 -3.31444540e+02 1.96461436e+02 1.40035363e+02 | -3.31444540e+02 1.96461436e+02 1.40035363e+02 4 -3.60729542e+02 -6.93276596e+01 1.76094882e+02 | -3.60729542e+02 -6.93276596e+01 1.76094882e+02 5 3.48790250e+02 3.67089042e+01 -2.43439445e+02 | 3.48790250e+02 3.67089042e+01 -2.43439445e+02 6 3.43383832e+02 -1.63842680e+02 -7.26908006e+01 | 3.43383832e+02 -1.63842680e+02 -7.26908006e+01 7 -3.31444540e+02 1.96461436e+02 1.40035363e+02 | -3.31444540e+02 1.96461436e+02 1.40035363e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db, PBC = TTT (Configuration in file "config-Db-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 79030773.948 2^p V(r_1,...,r_N) = 79030773.948 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.44954799e+07 -5.95705965e+07 -5.42583113e+07 | -1.44954799e+07 -5.95705965e+07 -5.42583113e+07 1 9.85178538e+06 2.88096282e+07 -3.03763371e+07 | 9.85178538e+06 2.88096282e+07 -3.03763371e+07 2 -6.11451313e+06 -2.96549085e+07 3.05801443e+07 | -6.11451313e+06 -2.96549085e+07 3.05801443e+07 3 1.07582077e+07 6.04158768e+07 5.40545040e+07 | 1.07582077e+07 6.04158768e+07 5.40545040e+07 4 -1.44954799e+07 -5.95705965e+07 -5.42583113e+07 | -1.44954799e+07 -5.95705965e+07 -5.42583113e+07 5 9.85178538e+06 2.88096282e+07 -3.03763371e+07 | 9.85178538e+06 2.88096282e+07 -3.03763371e+07 6 -6.11451313e+06 -2.96549085e+07 3.05801443e+07 | -6.11451313e+06 -2.96549085e+07 3.05801443e+07 7 1.07582077e+07 6.04158768e+07 5.40545040e+07 | 1.07582077e+07 6.04158768e+07 5.40545040e+07 8 -1.44954799e+07 -5.95705965e+07 -5.42583113e+07 | -1.44954799e+07 -5.95705965e+07 -5.42583113e+07 9 9.85178538e+06 2.88096282e+07 -3.03763371e+07 | 9.85178538e+06 2.88096282e+07 -3.03763371e+07 10 -6.11451313e+06 -2.96549085e+07 3.05801443e+07 | -6.11451313e+06 -2.96549085e+07 3.05801443e+07 11 1.07582077e+07 6.04158768e+07 5.40545040e+07 | 1.07582077e+07 6.04158768e+07 5.40545040e+07 12 -1.44954799e+07 -5.95705965e+07 -5.42583113e+07 | -1.44954799e+07 -5.95705965e+07 -5.42583113e+07 13 9.85178538e+06 2.88096282e+07 -3.03763371e+07 | 9.85178538e+06 2.88096282e+07 -3.03763371e+07 14 -6.11451313e+06 -2.96549085e+07 3.05801443e+07 | -6.11451313e+06 -2.96549085e+07 3.05801443e+07 15 1.07582077e+07 6.04158768e+07 5.40545040e+07 | 1.07582077e+07 6.04158768e+07 5.40545040e+07 16 -1.44954799e+07 -5.95705965e+07 -5.42583113e+07 | -1.44954799e+07 -5.95705965e+07 -5.42583113e+07 17 9.85178538e+06 2.88096282e+07 -3.03763371e+07 | 9.85178538e+06 2.88096282e+07 -3.03763371e+07 18 -6.11451313e+06 -2.96549085e+07 3.05801443e+07 | -6.11451313e+06 -2.96549085e+07 3.05801443e+07 19 1.07582077e+07 6.04158768e+07 5.40545040e+07 | 1.07582077e+07 6.04158768e+07 5.40545040e+07 20 -1.44954799e+07 -5.95705965e+07 -5.42583113e+07 | -1.44954799e+07 -5.95705965e+07 -5.42583113e+07 21 9.85178538e+06 2.88096282e+07 -3.03763371e+07 | 9.85178538e+06 2.88096282e+07 -3.03763371e+07 22 -6.11451313e+06 -2.96549085e+07 3.05801443e+07 | -6.11451313e+06 -2.96549085e+07 3.05801443e+07 23 1.07582077e+07 6.04158768e+07 5.40545040e+07 | 1.07582077e+07 6.04158768e+07 5.40545040e+07 24 -1.44954799e+07 -5.95705965e+07 -5.42583113e+07 | -1.44954799e+07 -5.95705965e+07 -5.42583113e+07 25 9.85178538e+06 2.88096282e+07 -3.03763371e+07 | 9.85178538e+06 2.88096282e+07 -3.03763371e+07 26 -6.11451313e+06 -2.96549085e+07 3.05801443e+07 | -6.11451313e+06 -2.96549085e+07 3.05801443e+07 27 1.07582077e+07 6.04158768e+07 5.40545040e+07 | 1.07582077e+07 6.04158768e+07 5.40545040e+07 28 -1.44954799e+07 -5.95705965e+07 -5.42583113e+07 | -1.44954799e+07 -5.95705965e+07 -5.42583113e+07 29 9.85178538e+06 2.88096282e+07 -3.03763371e+07 | 9.85178538e+06 2.88096282e+07 -3.03763371e+07 30 -6.11451313e+06 -2.96549085e+07 3.05801443e+07 | -6.11451313e+06 -2.96549085e+07 3.05801443e+07 31 1.07582077e+07 6.04158768e+07 5.40545040e+07 | 1.07582077e+07 6.04158768e+07 5.40545040e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db, PBC = TTF (Configuration in file "config-Db-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 110737.852708 2^p V(r_1,...,r_N) = 110737.852708 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.81376738e+04 -7.80675000e+04 -2.51200686e+04 | -8.81376738e+04 -7.80675000e+04 -2.51200686e+04 1 7.82919702e+04 1.09946951e+05 -2.33013623e+04 | 7.82919702e+04 1.09946951e+05 -2.33013623e+04 2 -9.39504526e+03 -5.46579013e+04 3.45800109e+04 | -9.39504526e+03 -5.46579013e+04 3.45800109e+04 3 1.92407489e+04 2.27784505e+04 1.38414200e+04 | 1.92407489e+04 2.27784505e+04 1.38414200e+04 4 -8.81376738e+04 -7.80675000e+04 -2.51200686e+04 | -8.81376738e+04 -7.80675000e+04 -2.51200686e+04 5 7.82919702e+04 1.09946951e+05 -2.33013623e+04 | 7.82919702e+04 1.09946951e+05 -2.33013623e+04 6 -9.39504526e+03 -5.46579013e+04 3.45800109e+04 | -9.39504526e+03 -5.46579013e+04 3.45800109e+04 7 1.92407489e+04 2.27784505e+04 1.38414200e+04 | 1.92407489e+04 2.27784505e+04 1.38414200e+04 8 -8.81376738e+04 -7.80675000e+04 -2.51200686e+04 | -8.81376738e+04 -7.80675000e+04 -2.51200686e+04 9 7.82919702e+04 1.09946951e+05 -2.33013623e+04 | 7.82919702e+04 1.09946951e+05 -2.33013623e+04 10 -9.39504526e+03 -5.46579013e+04 3.45800109e+04 | -9.39504526e+03 -5.46579013e+04 3.45800109e+04 11 1.92407489e+04 2.27784505e+04 1.38414200e+04 | 1.92407489e+04 2.27784505e+04 1.38414200e+04 12 -8.81376738e+04 -7.80675000e+04 -2.51200686e+04 | -8.81376738e+04 -7.80675000e+04 -2.51200686e+04 13 7.82919702e+04 1.09946951e+05 -2.33013623e+04 | 7.82919702e+04 1.09946951e+05 -2.33013623e+04 14 -9.39504526e+03 -5.46579013e+04 3.45800109e+04 | -9.39504526e+03 -5.46579013e+04 3.45800109e+04 15 1.92407489e+04 2.27784505e+04 1.38414200e+04 | 1.92407489e+04 2.27784505e+04 1.38414200e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db, PBC = TFT (Configuration in file "config-Db-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19748.1185804 2^p V(r_1,...,r_N) = 19748.1185804 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.43918923e+03 -5.13771162e+03 9.79031867e+03 | -4.43918923e+03 -5.13771162e+03 9.79031867e+03 1 8.84710159e+03 4.21474228e+03 8.19193955e+03 | 8.84710159e+03 4.21474228e+03 8.19193955e+03 2 3.96042085e+03 -1.98034904e+03 -6.91192866e+03 | 3.96042085e+03 -1.98034904e+03 -6.91192866e+03 3 -8.36833321e+03 2.90331839e+03 -1.10703296e+04 | -8.36833321e+03 2.90331839e+03 -1.10703296e+04 4 -4.43918923e+03 -5.13771162e+03 9.79031867e+03 | -4.43918923e+03 -5.13771162e+03 9.79031867e+03 5 8.84710159e+03 4.21474228e+03 8.19193955e+03 | 8.84710159e+03 4.21474228e+03 8.19193955e+03 6 3.96042085e+03 -1.98034904e+03 -6.91192866e+03 | 3.96042085e+03 -1.98034904e+03 -6.91192866e+03 7 -8.36833321e+03 2.90331839e+03 -1.10703296e+04 | -8.36833321e+03 2.90331839e+03 -1.10703296e+04 8 -4.43918923e+03 -5.13771162e+03 9.79031867e+03 | -4.43918923e+03 -5.13771162e+03 9.79031867e+03 9 8.84710159e+03 4.21474228e+03 8.19193955e+03 | 8.84710159e+03 4.21474228e+03 8.19193955e+03 10 3.96042085e+03 -1.98034904e+03 -6.91192866e+03 | 3.96042085e+03 -1.98034904e+03 -6.91192866e+03 11 -8.36833321e+03 2.90331839e+03 -1.10703296e+04 | -8.36833321e+03 2.90331839e+03 -1.10703296e+04 12 -4.43918923e+03 -5.13771162e+03 9.79031867e+03 | -4.43918923e+03 -5.13771162e+03 9.79031867e+03 13 8.84710159e+03 4.21474228e+03 8.19193955e+03 | 8.84710159e+03 4.21474228e+03 8.19193955e+03 14 3.96042085e+03 -1.98034904e+03 -6.91192866e+03 | 3.96042085e+03 -1.98034904e+03 -6.91192866e+03 15 -8.36833321e+03 2.90331839e+03 -1.10703296e+04 | -8.36833321e+03 2.90331839e+03 -1.10703296e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db, PBC = TFF (Configuration in file "config-Db-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4754.66401457 2^p V(r_1,...,r_N) = 4754.66401457 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.84987690e+03 -1.95028651e+03 -4.27769328e+03 | 2.84987690e+03 -1.95028651e+03 -4.27769328e+03 1 1.04670644e+03 1.98770920e+03 -3.92220118e+03 | 1.04670644e+03 1.98770920e+03 -3.92220118e+03 2 -1.78523609e+03 -3.41467733e+03 5.26804536e+03 | -1.78523609e+03 -3.41467733e+03 5.26804536e+03 3 -2.11134725e+03 3.37725464e+03 2.93184910e+03 | -2.11134725e+03 3.37725464e+03 2.93184910e+03 4 2.84987690e+03 -1.95028651e+03 -4.27769328e+03 | 2.84987690e+03 -1.95028651e+03 -4.27769328e+03 5 1.04670644e+03 1.98770920e+03 -3.92220118e+03 | 1.04670644e+03 1.98770920e+03 -3.92220118e+03 6 -1.78523609e+03 -3.41467733e+03 5.26804536e+03 | -1.78523609e+03 -3.41467733e+03 5.26804536e+03 7 -2.11134725e+03 3.37725464e+03 2.93184910e+03 | -2.11134725e+03 3.37725464e+03 2.93184910e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db, PBC = FTT (Configuration in file "config-Db-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 37696.5240253 2^p V(r_1,...,r_N) = 37696.5240253 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.55979559e+03 -1.93017810e+04 -1.33801519e+04 | -2.55979559e+03 -1.93017810e+04 -1.33801519e+04 1 3.90052491e+03 2.61164979e+04 1.93517571e+04 | 3.90052491e+03 2.61164979e+04 1.93517571e+04 2 4.39662464e+03 -2.28203054e+04 -2.05994881e+04 | 4.39662464e+03 -2.28203054e+04 -2.05994881e+04 3 -5.73735395e+03 1.60055885e+04 1.46278830e+04 | -5.73735395e+03 1.60055885e+04 1.46278830e+04 4 -2.55979559e+03 -1.93017810e+04 -1.33801519e+04 | -2.55979559e+03 -1.93017810e+04 -1.33801519e+04 5 3.90052491e+03 2.61164979e+04 1.93517571e+04 | 3.90052491e+03 2.61164979e+04 1.93517571e+04 6 4.39662464e+03 -2.28203054e+04 -2.05994881e+04 | 4.39662464e+03 -2.28203054e+04 -2.05994881e+04 7 -5.73735395e+03 1.60055885e+04 1.46278830e+04 | -5.73735395e+03 1.60055885e+04 1.46278830e+04 8 -2.55979559e+03 -1.93017810e+04 -1.33801519e+04 | -2.55979559e+03 -1.93017810e+04 -1.33801519e+04 9 3.90052491e+03 2.61164979e+04 1.93517571e+04 | 3.90052491e+03 2.61164979e+04 1.93517571e+04 10 4.39662464e+03 -2.28203054e+04 -2.05994881e+04 | 4.39662464e+03 -2.28203054e+04 -2.05994881e+04 11 -5.73735395e+03 1.60055885e+04 1.46278830e+04 | -5.73735395e+03 1.60055885e+04 1.46278830e+04 12 -2.55979559e+03 -1.93017810e+04 -1.33801519e+04 | -2.55979559e+03 -1.93017810e+04 -1.33801519e+04 13 3.90052491e+03 2.61164979e+04 1.93517571e+04 | 3.90052491e+03 2.61164979e+04 1.93517571e+04 14 4.39662464e+03 -2.28203054e+04 -2.05994881e+04 | 4.39662464e+03 -2.28203054e+04 -2.05994881e+04 15 -5.73735395e+03 1.60055885e+04 1.46278830e+04 | -5.73735395e+03 1.60055885e+04 1.46278830e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db, PBC = FTF (Configuration in file "config-Db-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7470.33816943 2^p V(r_1,...,r_N) = 7470.33816943 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.33254218e+03 -5.27053182e+03 -2.79924279e+03 | -9.33254218e+03 -5.27053182e+03 -2.79924279e+03 1 1.11077875e+04 7.35299473e+03 -4.89244562e+03 | 1.11077875e+04 7.35299473e+03 -4.89244562e+03 2 1.58306902e+03 2.47227474e+02 8.78670262e+02 | 1.58306902e+03 2.47227474e+02 8.78670262e+02 3 -3.35831435e+03 -2.32969038e+03 6.81301814e+03 | -3.35831435e+03 -2.32969038e+03 6.81301814e+03 4 -9.33254218e+03 -5.27053182e+03 -2.79924279e+03 | -9.33254218e+03 -5.27053182e+03 -2.79924279e+03 5 1.11077875e+04 7.35299473e+03 -4.89244562e+03 | 1.11077875e+04 7.35299473e+03 -4.89244562e+03 6 1.58306902e+03 2.47227474e+02 8.78670262e+02 | 1.58306902e+03 2.47227474e+02 8.78670262e+02 7 -3.35831435e+03 -2.32969038e+03 6.81301814e+03 | -3.35831435e+03 -2.32969038e+03 6.81301814e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db, PBC = FFT (Configuration in file "config-Db-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 23651.1169782 2^p V(r_1,...,r_N) = 23651.1169782 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.09021449e+03 -4.74493911e+03 6.69240709e+03 | -8.09021449e+03 -4.74493911e+03 6.69240709e+03 1 6.65543553e+03 1.19296350e+04 1.18603903e+04 | 6.65543553e+03 1.19296350e+04 1.18603903e+04 2 4.03871494e+04 -4.70887563e+04 -1.20788301e+04 | 4.03871494e+04 -4.70887563e+04 -1.20788301e+04 3 -3.89523704e+04 3.99040604e+04 -6.47396725e+03 | -3.89523704e+04 3.99040604e+04 -6.47396725e+03 4 -8.09021449e+03 -4.74493911e+03 6.69240709e+03 | -8.09021449e+03 -4.74493911e+03 6.69240709e+03 5 6.65543553e+03 1.19296350e+04 1.18603903e+04 | 6.65543553e+03 1.19296350e+04 1.18603903e+04 6 4.03871494e+04 -4.70887563e+04 -1.20788301e+04 | 4.03871494e+04 -4.70887563e+04 -1.20788301e+04 7 -3.89523704e+04 3.99040604e+04 -6.47396725e+03 | -3.89523704e+04 3.99040604e+04 -6.47396725e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds, PBC = TTT (Configuration in file "config-Ds-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7204184.50751 2^p V(r_1,...,r_N) = 7204184.50751 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.05420620e+06 4.57516156e+05 -3.31400373e+06 | -3.05420620e+06 4.57516156e+05 -3.31400373e+06 1 3.48719432e+06 2.37731183e+06 -1.61200684e+06 | 3.48719432e+06 2.37731183e+06 -1.61200684e+06 2 2.73499499e+06 -3.51506808e+06 3.21179395e+06 | 2.73499499e+06 -3.51506808e+06 3.21179395e+06 3 -3.16798311e+06 6.80240091e+05 1.71421662e+06 | -3.16798311e+06 6.80240091e+05 1.71421662e+06 4 -3.05420620e+06 4.57516156e+05 -3.31400373e+06 | -3.05420620e+06 4.57516156e+05 -3.31400373e+06 5 3.48719432e+06 2.37731183e+06 -1.61200684e+06 | 3.48719432e+06 2.37731183e+06 -1.61200684e+06 6 2.73499499e+06 -3.51506808e+06 3.21179395e+06 | 2.73499499e+06 -3.51506808e+06 3.21179395e+06 7 -3.16798311e+06 6.80240091e+05 1.71421662e+06 | -3.16798311e+06 6.80240091e+05 1.71421662e+06 8 -3.05420620e+06 4.57516156e+05 -3.31400373e+06 | -3.05420620e+06 4.57516156e+05 -3.31400373e+06 9 3.48719432e+06 2.37731183e+06 -1.61200684e+06 | 3.48719432e+06 2.37731183e+06 -1.61200684e+06 10 2.73499499e+06 -3.51506808e+06 3.21179395e+06 | 2.73499499e+06 -3.51506808e+06 3.21179395e+06 11 -3.16798311e+06 6.80240091e+05 1.71421662e+06 | -3.16798311e+06 6.80240091e+05 1.71421662e+06 12 -3.05420620e+06 4.57516156e+05 -3.31400373e+06 | -3.05420620e+06 4.57516156e+05 -3.31400373e+06 13 3.48719432e+06 2.37731183e+06 -1.61200684e+06 | 3.48719432e+06 2.37731183e+06 -1.61200684e+06 14 2.73499499e+06 -3.51506808e+06 3.21179395e+06 | 2.73499499e+06 -3.51506808e+06 3.21179395e+06 15 -3.16798311e+06 6.80240091e+05 1.71421662e+06 | -3.16798311e+06 6.80240091e+05 1.71421662e+06 16 -3.05420620e+06 4.57516156e+05 -3.31400373e+06 | -3.05420620e+06 4.57516156e+05 -3.31400373e+06 17 3.48719432e+06 2.37731183e+06 -1.61200684e+06 | 3.48719432e+06 2.37731183e+06 -1.61200684e+06 18 2.73499499e+06 -3.51506808e+06 3.21179395e+06 | 2.73499499e+06 -3.51506808e+06 3.21179395e+06 19 -3.16798311e+06 6.80240091e+05 1.71421662e+06 | -3.16798311e+06 6.80240091e+05 1.71421662e+06 20 -3.05420620e+06 4.57516156e+05 -3.31400373e+06 | -3.05420620e+06 4.57516156e+05 -3.31400373e+06 21 3.48719432e+06 2.37731183e+06 -1.61200684e+06 | 3.48719432e+06 2.37731183e+06 -1.61200684e+06 22 2.73499499e+06 -3.51506808e+06 3.21179395e+06 | 2.73499499e+06 -3.51506808e+06 3.21179395e+06 23 -3.16798311e+06 6.80240091e+05 1.71421662e+06 | -3.16798311e+06 6.80240091e+05 1.71421662e+06 24 -3.05420620e+06 4.57516156e+05 -3.31400373e+06 | -3.05420620e+06 4.57516156e+05 -3.31400373e+06 25 3.48719432e+06 2.37731183e+06 -1.61200684e+06 | 3.48719432e+06 2.37731183e+06 -1.61200684e+06 26 2.73499499e+06 -3.51506808e+06 3.21179395e+06 | 2.73499499e+06 -3.51506808e+06 3.21179395e+06 27 -3.16798311e+06 6.80240091e+05 1.71421662e+06 | -3.16798311e+06 6.80240091e+05 1.71421662e+06 28 -3.05420620e+06 4.57516156e+05 -3.31400373e+06 | -3.05420620e+06 4.57516156e+05 -3.31400373e+06 29 3.48719432e+06 2.37731183e+06 -1.61200684e+06 | 3.48719432e+06 2.37731183e+06 -1.61200684e+06 30 2.73499499e+06 -3.51506808e+06 3.21179395e+06 | 2.73499499e+06 -3.51506808e+06 3.21179395e+06 31 -3.16798311e+06 6.80240091e+05 1.71421662e+06 | -3.16798311e+06 6.80240091e+05 1.71421662e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds, PBC = TTF (Configuration in file "config-Ds-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 886.093118661 2^p V(r_1,...,r_N) = 886.093118661 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.33799231e+02 -6.02913860e+02 -4.99451130e+02 | -1.33799231e+02 -6.02913860e+02 -4.99451130e+02 1 2.30171906e+02 2.96647825e+02 -1.80063668e+02 | 2.30171906e+02 2.96647825e+02 -1.80063668e+02 2 -4.78276334e+02 -4.70759712e+02 2.34564977e+02 | -4.78276334e+02 -4.70759712e+02 2.34564977e+02 3 3.81903659e+02 7.77025747e+02 4.44949820e+02 | 3.81903659e+02 7.77025747e+02 4.44949820e+02 4 -1.33799231e+02 -6.02913860e+02 -4.99451130e+02 | -1.33799231e+02 -6.02913860e+02 -4.99451130e+02 5 2.30171906e+02 2.96647825e+02 -1.80063668e+02 | 2.30171906e+02 2.96647825e+02 -1.80063668e+02 6 -4.78276334e+02 -4.70759712e+02 2.34564977e+02 | -4.78276334e+02 -4.70759712e+02 2.34564977e+02 7 3.81903659e+02 7.77025747e+02 4.44949820e+02 | 3.81903659e+02 7.77025747e+02 4.44949820e+02 8 -1.33799231e+02 -6.02913860e+02 -4.99451130e+02 | -1.33799231e+02 -6.02913860e+02 -4.99451130e+02 9 2.30171906e+02 2.96647825e+02 -1.80063668e+02 | 2.30171906e+02 2.96647825e+02 -1.80063668e+02 10 -4.78276334e+02 -4.70759712e+02 2.34564977e+02 | -4.78276334e+02 -4.70759712e+02 2.34564977e+02 11 3.81903659e+02 7.77025747e+02 4.44949820e+02 | 3.81903659e+02 7.77025747e+02 4.44949820e+02 12 -1.33799231e+02 -6.02913860e+02 -4.99451130e+02 | -1.33799231e+02 -6.02913860e+02 -4.99451130e+02 13 2.30171906e+02 2.96647825e+02 -1.80063668e+02 | 2.30171906e+02 2.96647825e+02 -1.80063668e+02 14 -4.78276334e+02 -4.70759712e+02 2.34564977e+02 | -4.78276334e+02 -4.70759712e+02 2.34564977e+02 15 3.81903659e+02 7.77025747e+02 4.44949820e+02 | 3.81903659e+02 7.77025747e+02 4.44949820e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds, PBC = TFT (Configuration in file "config-Ds-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6722.62024356 2^p V(r_1,...,r_N) = 6722.62024356 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.37218148e+03 -5.75086638e+03 -3.39083707e+03 | 2.37218148e+03 -5.75086638e+03 -3.39083707e+03 1 -4.24644816e+03 3.44995062e+03 -2.40962647e+03 | -4.24644816e+03 3.44995062e+03 -2.40962647e+03 2 -1.04581426e+03 -8.76657681e+02 8.05256968e+01 | -1.04581426e+03 -8.76657681e+02 8.05256968e+01 3 2.92008095e+03 3.17757344e+03 5.71993784e+03 | 2.92008095e+03 3.17757344e+03 5.71993784e+03 4 2.37218148e+03 -5.75086638e+03 -3.39083707e+03 | 2.37218148e+03 -5.75086638e+03 -3.39083707e+03 5 -4.24644816e+03 3.44995062e+03 -2.40962647e+03 | -4.24644816e+03 3.44995062e+03 -2.40962647e+03 6 -1.04581426e+03 -8.76657681e+02 8.05256968e+01 | -1.04581426e+03 -8.76657681e+02 8.05256968e+01 7 2.92008095e+03 3.17757344e+03 5.71993784e+03 | 2.92008095e+03 3.17757344e+03 5.71993784e+03 8 2.37218148e+03 -5.75086638e+03 -3.39083707e+03 | 2.37218148e+03 -5.75086638e+03 -3.39083707e+03 9 -4.24644816e+03 3.44995062e+03 -2.40962647e+03 | -4.24644816e+03 3.44995062e+03 -2.40962647e+03 10 -1.04581426e+03 -8.76657681e+02 8.05256968e+01 | -1.04581426e+03 -8.76657681e+02 8.05256968e+01 11 2.92008095e+03 3.17757344e+03 5.71993784e+03 | 2.92008095e+03 3.17757344e+03 5.71993784e+03 12 2.37218148e+03 -5.75086638e+03 -3.39083707e+03 | 2.37218148e+03 -5.75086638e+03 -3.39083707e+03 13 -4.24644816e+03 3.44995062e+03 -2.40962647e+03 | -4.24644816e+03 3.44995062e+03 -2.40962647e+03 14 -1.04581426e+03 -8.76657681e+02 8.05256968e+01 | -1.04581426e+03 -8.76657681e+02 8.05256968e+01 15 2.92008095e+03 3.17757344e+03 5.71993784e+03 | 2.92008095e+03 3.17757344e+03 5.71993784e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds, PBC = TFF (Configuration in file "config-Ds-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5764.10646828 2^p V(r_1,...,r_N) = 5764.10646828 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.61305223e+03 -1.00134719e+04 -6.50459874e+03 | 7.61305223e+03 -1.00134719e+04 -6.50459874e+03 1 -1.03754209e+04 7.87832193e+03 -2.43844741e+03 | -1.03754209e+04 7.87832193e+03 -2.43844741e+03 2 -6.09799160e+02 -1.89060197e+03 1.61815191e+03 | -6.09799160e+02 -1.89060197e+03 1.61815191e+03 3 3.37216780e+03 4.02575199e+03 7.32489424e+03 | 3.37216780e+03 4.02575199e+03 7.32489424e+03 4 7.61305223e+03 -1.00134719e+04 -6.50459874e+03 | 7.61305223e+03 -1.00134719e+04 -6.50459874e+03 5 -1.03754209e+04 7.87832193e+03 -2.43844741e+03 | -1.03754209e+04 7.87832193e+03 -2.43844741e+03 6 -6.09799160e+02 -1.89060197e+03 1.61815191e+03 | -6.09799160e+02 -1.89060197e+03 1.61815191e+03 7 3.37216780e+03 4.02575199e+03 7.32489424e+03 | 3.37216780e+03 4.02575199e+03 7.32489424e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds, PBC = FTT (Configuration in file "config-Ds-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2938.25463131 2^p V(r_1,...,r_N) = 2938.25463131 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.89789950e+03 -1.41159536e+03 7.28403932e+02 | -1.89789950e+03 -1.41159536e+03 7.28403932e+02 1 1.58141027e+03 9.58491375e+02 1.57138975e+02 | 1.58141027e+03 9.58491375e+02 1.57138975e+02 2 1.66081057e+03 7.96820239e+02 -3.68644537e+02 | 1.66081057e+03 7.96820239e+02 -3.68644537e+02 3 -1.34432133e+03 -3.43716257e+02 -5.16898370e+02 | -1.34432133e+03 -3.43716257e+02 -5.16898370e+02 4 -1.89789950e+03 -1.41159536e+03 7.28403932e+02 | -1.89789950e+03 -1.41159536e+03 7.28403932e+02 5 1.58141027e+03 9.58491375e+02 1.57138975e+02 | 1.58141027e+03 9.58491375e+02 1.57138975e+02 6 1.66081057e+03 7.96820239e+02 -3.68644537e+02 | 1.66081057e+03 7.96820239e+02 -3.68644537e+02 7 -1.34432133e+03 -3.43716257e+02 -5.16898370e+02 | -1.34432133e+03 -3.43716257e+02 -5.16898370e+02 8 -1.89789950e+03 -1.41159536e+03 7.28403932e+02 | -1.89789950e+03 -1.41159536e+03 7.28403932e+02 9 1.58141027e+03 9.58491375e+02 1.57138975e+02 | 1.58141027e+03 9.58491375e+02 1.57138975e+02 10 1.66081057e+03 7.96820239e+02 -3.68644537e+02 | 1.66081057e+03 7.96820239e+02 -3.68644537e+02 11 -1.34432133e+03 -3.43716257e+02 -5.16898370e+02 | -1.34432133e+03 -3.43716257e+02 -5.16898370e+02 12 -1.89789950e+03 -1.41159536e+03 7.28403932e+02 | -1.89789950e+03 -1.41159536e+03 7.28403932e+02 13 1.58141027e+03 9.58491375e+02 1.57138975e+02 | 1.58141027e+03 9.58491375e+02 1.57138975e+02 14 1.66081057e+03 7.96820239e+02 -3.68644537e+02 | 1.66081057e+03 7.96820239e+02 -3.68644537e+02 15 -1.34432133e+03 -3.43716257e+02 -5.16898370e+02 | -1.34432133e+03 -3.43716257e+02 -5.16898370e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds, PBC = FTF (Configuration in file "config-Ds-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 585.24909531 2^p V(r_1,...,r_N) = 585.24909531 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.32918958e+03 7.44625999e+02 -4.09349094e+02 | -1.32918958e+03 7.44625999e+02 -4.09349094e+02 1 1.18074426e+03 -1.03894122e+03 -4.68632899e+02 | 1.18074426e+03 -1.03894122e+03 -4.68632899e+02 2 2.58126583e+02 3.62883731e+02 7.46687739e+02 | 2.58126583e+02 3.62883731e+02 7.46687739e+02 3 -1.09681270e+02 -6.85685067e+01 1.31294254e+02 | -1.09681270e+02 -6.85685067e+01 1.31294254e+02 4 -1.32918958e+03 7.44625999e+02 -4.09349094e+02 | -1.32918958e+03 7.44625999e+02 -4.09349094e+02 5 1.18074426e+03 -1.03894122e+03 -4.68632899e+02 | 1.18074426e+03 -1.03894122e+03 -4.68632899e+02 6 2.58126583e+02 3.62883731e+02 7.46687739e+02 | 2.58126583e+02 3.62883731e+02 7.46687739e+02 7 -1.09681270e+02 -6.85685067e+01 1.31294254e+02 | -1.09681270e+02 -6.85685067e+01 1.31294254e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds, PBC = FFT (Configuration in file "config-Ds-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2106.19261599 2^p V(r_1,...,r_N) = 2106.19261599 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.01445106e+03 -1.35086752e+03 -7.88538058e+02 | -1.01445106e+03 -1.35086752e+03 -7.88538058e+02 1 4.23885885e+03 9.81096279e+02 -4.40059781e+03 | 4.23885885e+03 9.81096279e+02 -4.40059781e+03 2 7.74033107e+02 -2.31062089e+02 6.20060610e+02 | 7.74033107e+02 -2.31062089e+02 6.20060610e+02 3 -3.99844090e+03 6.00833333e+02 4.56907526e+03 | -3.99844090e+03 6.00833333e+02 4.56907526e+03 4 -1.01445106e+03 -1.35086752e+03 -7.88538058e+02 | -1.01445106e+03 -1.35086752e+03 -7.88538058e+02 5 4.23885885e+03 9.81096279e+02 -4.40059781e+03 | 4.23885885e+03 9.81096279e+02 -4.40059781e+03 6 7.74033107e+02 -2.31062089e+02 6.20060610e+02 | 7.74033107e+02 -2.31062089e+02 6.20060610e+02 7 -3.99844090e+03 6.00833333e+02 4.56907526e+03 | -3.99844090e+03 6.00833333e+02 4.56907526e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy, PBC = TTT (Configuration in file "config-Dy-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 47959313.7142 2^p V(r_1,...,r_N) = 47959313.7142 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.92442447e+06 -5.11429131e+06 -2.67320423e+06 | -6.92442447e+06 -5.11429131e+06 -2.67320423e+06 1 3.42648486e+06 2.20326775e+07 -4.78302171e+07 | 3.42648486e+06 2.20326775e+07 -4.78302171e+07 2 7.16200056e+06 -2.04894193e+07 4.80722257e+07 | 7.16200056e+06 -2.04894193e+07 4.80722257e+07 3 -3.66406095e+06 3.57103310e+06 2.43119564e+06 | -3.66406095e+06 3.57103310e+06 2.43119564e+06 4 -6.92442447e+06 -5.11429131e+06 -2.67320423e+06 | -6.92442447e+06 -5.11429131e+06 -2.67320423e+06 5 3.42648486e+06 2.20326775e+07 -4.78302171e+07 | 3.42648486e+06 2.20326775e+07 -4.78302171e+07 6 7.16200056e+06 -2.04894193e+07 4.80722257e+07 | 7.16200056e+06 -2.04894193e+07 4.80722257e+07 7 -3.66406095e+06 3.57103310e+06 2.43119564e+06 | -3.66406095e+06 3.57103310e+06 2.43119564e+06 8 -6.92442447e+06 -5.11429131e+06 -2.67320423e+06 | -6.92442447e+06 -5.11429131e+06 -2.67320423e+06 9 3.42648486e+06 2.20326775e+07 -4.78302171e+07 | 3.42648486e+06 2.20326775e+07 -4.78302171e+07 10 7.16200056e+06 -2.04894193e+07 4.80722257e+07 | 7.16200056e+06 -2.04894193e+07 4.80722257e+07 11 -3.66406095e+06 3.57103310e+06 2.43119564e+06 | -3.66406095e+06 3.57103310e+06 2.43119564e+06 12 -6.92442447e+06 -5.11429131e+06 -2.67320423e+06 | -6.92442447e+06 -5.11429131e+06 -2.67320423e+06 13 3.42648486e+06 2.20326775e+07 -4.78302171e+07 | 3.42648486e+06 2.20326775e+07 -4.78302171e+07 14 7.16200056e+06 -2.04894193e+07 4.80722257e+07 | 7.16200056e+06 -2.04894193e+07 4.80722257e+07 15 -3.66406095e+06 3.57103310e+06 2.43119564e+06 | -3.66406095e+06 3.57103310e+06 2.43119564e+06 16 -6.92442447e+06 -5.11429131e+06 -2.67320423e+06 | -6.92442447e+06 -5.11429131e+06 -2.67320423e+06 17 3.42648486e+06 2.20326775e+07 -4.78302171e+07 | 3.42648486e+06 2.20326775e+07 -4.78302171e+07 18 7.16200056e+06 -2.04894193e+07 4.80722257e+07 | 7.16200056e+06 -2.04894193e+07 4.80722257e+07 19 -3.66406095e+06 3.57103310e+06 2.43119564e+06 | -3.66406095e+06 3.57103310e+06 2.43119564e+06 20 -6.92442447e+06 -5.11429131e+06 -2.67320423e+06 | -6.92442447e+06 -5.11429131e+06 -2.67320423e+06 21 3.42648486e+06 2.20326775e+07 -4.78302171e+07 | 3.42648486e+06 2.20326775e+07 -4.78302171e+07 22 7.16200056e+06 -2.04894193e+07 4.80722257e+07 | 7.16200056e+06 -2.04894193e+07 4.80722257e+07 23 -3.66406095e+06 3.57103310e+06 2.43119564e+06 | -3.66406095e+06 3.57103310e+06 2.43119564e+06 24 -6.92442447e+06 -5.11429131e+06 -2.67320423e+06 | -6.92442447e+06 -5.11429131e+06 -2.67320423e+06 25 3.42648486e+06 2.20326775e+07 -4.78302171e+07 | 3.42648486e+06 2.20326775e+07 -4.78302171e+07 26 7.16200056e+06 -2.04894193e+07 4.80722257e+07 | 7.16200056e+06 -2.04894193e+07 4.80722257e+07 27 -3.66406095e+06 3.57103310e+06 2.43119564e+06 | -3.66406095e+06 3.57103310e+06 2.43119564e+06 28 -6.92442447e+06 -5.11429131e+06 -2.67320423e+06 | -6.92442447e+06 -5.11429131e+06 -2.67320423e+06 29 3.42648486e+06 2.20326775e+07 -4.78302171e+07 | 3.42648486e+06 2.20326775e+07 -4.78302171e+07 30 7.16200056e+06 -2.04894193e+07 4.80722257e+07 | 7.16200056e+06 -2.04894193e+07 4.80722257e+07 31 -3.66406095e+06 3.57103310e+06 2.43119564e+06 | -3.66406095e+06 3.57103310e+06 2.43119564e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy, PBC = TTF (Configuration in file "config-Dy-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 55877.8453468 2^p V(r_1,...,r_N) = 55877.8453468 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.79286861e+03 -7.13615815e+03 -9.17765588e+03 | 2.79286861e+03 -7.13615815e+03 -9.17765588e+03 1 -7.21888874e+03 7.22674141e+03 -2.15215373e+04 | -7.21888874e+03 7.22674141e+03 -2.15215373e+04 2 -6.76941664e+03 -8.63473904e+03 9.71004332e+03 | -6.76941664e+03 -8.63473904e+03 9.71004332e+03 3 1.11954368e+04 8.54415579e+03 2.09891498e+04 | 1.11954368e+04 8.54415579e+03 2.09891498e+04 4 2.79286861e+03 -7.13615815e+03 -9.17765588e+03 | 2.79286861e+03 -7.13615815e+03 -9.17765588e+03 5 -7.21888874e+03 7.22674141e+03 -2.15215373e+04 | -7.21888874e+03 7.22674141e+03 -2.15215373e+04 6 -6.76941664e+03 -8.63473904e+03 9.71004332e+03 | -6.76941664e+03 -8.63473904e+03 9.71004332e+03 7 1.11954368e+04 8.54415579e+03 2.09891498e+04 | 1.11954368e+04 8.54415579e+03 2.09891498e+04 8 2.79286861e+03 -7.13615815e+03 -9.17765588e+03 | 2.79286861e+03 -7.13615815e+03 -9.17765588e+03 9 -7.21888874e+03 7.22674141e+03 -2.15215373e+04 | -7.21888874e+03 7.22674141e+03 -2.15215373e+04 10 -6.76941664e+03 -8.63473904e+03 9.71004332e+03 | -6.76941664e+03 -8.63473904e+03 9.71004332e+03 11 1.11954368e+04 8.54415579e+03 2.09891498e+04 | 1.11954368e+04 8.54415579e+03 2.09891498e+04 12 2.79286861e+03 -7.13615815e+03 -9.17765588e+03 | 2.79286861e+03 -7.13615815e+03 -9.17765588e+03 13 -7.21888874e+03 7.22674141e+03 -2.15215373e+04 | -7.21888874e+03 7.22674141e+03 -2.15215373e+04 14 -6.76941664e+03 -8.63473904e+03 9.71004332e+03 | -6.76941664e+03 -8.63473904e+03 9.71004332e+03 15 1.11954368e+04 8.54415579e+03 2.09891498e+04 | 1.11954368e+04 8.54415579e+03 2.09891498e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy, PBC = TFT (Configuration in file "config-Dy-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 81049.8353023 2^p V(r_1,...,r_N) = 81049.8353023 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.21464337e+04 -1.04256646e+04 -1.42213405e+04 | -2.21464337e+04 -1.04256646e+04 -1.42213405e+04 1 -2.73334773e+04 1.38968476e+04 -2.30145510e+04 | -2.73334773e+04 1.38968476e+04 -2.30145510e+04 2 2.30918885e+04 -1.26451930e+04 1.23583422e+04 | 2.30918885e+04 -1.26451930e+04 1.23583422e+04 3 2.63880225e+04 9.17400995e+03 2.48775494e+04 | 2.63880225e+04 9.17400995e+03 2.48775494e+04 4 -2.21464337e+04 -1.04256646e+04 -1.42213405e+04 | -2.21464337e+04 -1.04256646e+04 -1.42213405e+04 5 -2.73334773e+04 1.38968476e+04 -2.30145510e+04 | -2.73334773e+04 1.38968476e+04 -2.30145510e+04 6 2.30918885e+04 -1.26451930e+04 1.23583422e+04 | 2.30918885e+04 -1.26451930e+04 1.23583422e+04 7 2.63880225e+04 9.17400995e+03 2.48775494e+04 | 2.63880225e+04 9.17400995e+03 2.48775494e+04 8 -2.21464337e+04 -1.04256646e+04 -1.42213405e+04 | -2.21464337e+04 -1.04256646e+04 -1.42213405e+04 9 -2.73334773e+04 1.38968476e+04 -2.30145510e+04 | -2.73334773e+04 1.38968476e+04 -2.30145510e+04 10 2.30918885e+04 -1.26451930e+04 1.23583422e+04 | 2.30918885e+04 -1.26451930e+04 1.23583422e+04 11 2.63880225e+04 9.17400995e+03 2.48775494e+04 | 2.63880225e+04 9.17400995e+03 2.48775494e+04 12 -2.21464337e+04 -1.04256646e+04 -1.42213405e+04 | -2.21464337e+04 -1.04256646e+04 -1.42213405e+04 13 -2.73334773e+04 1.38968476e+04 -2.30145510e+04 | -2.73334773e+04 1.38968476e+04 -2.30145510e+04 14 2.30918885e+04 -1.26451930e+04 1.23583422e+04 | 2.30918885e+04 -1.26451930e+04 1.23583422e+04 15 2.63880225e+04 9.17400995e+03 2.48775494e+04 | 2.63880225e+04 9.17400995e+03 2.48775494e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy, PBC = TFF (Configuration in file "config-Dy-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 40879.0235869 2^p V(r_1,...,r_N) = 40879.0235869 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.59057755e+04 1.75897174e+03 -8.74693240e+04 | 6.59057755e+04 1.75897174e+03 -8.74693240e+04 1 -8.51595263e+03 1.05815154e+04 -6.97330952e+03 | -8.51595263e+03 1.05815154e+04 -6.97330952e+03 2 -6.25382235e+04 -2.35797563e+04 8.44531659e+04 | -6.25382235e+04 -2.35797563e+04 8.44531659e+04 3 5.14840059e+03 1.12392692e+04 9.98946763e+03 | 5.14840059e+03 1.12392692e+04 9.98946763e+03 4 6.59057755e+04 1.75897174e+03 -8.74693240e+04 | 6.59057755e+04 1.75897174e+03 -8.74693240e+04 5 -8.51595263e+03 1.05815154e+04 -6.97330952e+03 | -8.51595263e+03 1.05815154e+04 -6.97330952e+03 6 -6.25382235e+04 -2.35797563e+04 8.44531659e+04 | -6.25382235e+04 -2.35797563e+04 8.44531659e+04 7 5.14840059e+03 1.12392692e+04 9.98946763e+03 | 5.14840059e+03 1.12392692e+04 9.98946763e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy, PBC = FTT (Configuration in file "config-Dy-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 626816.381493 2^p V(r_1,...,r_N) = 626816.381493 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.68683438e+04 -5.63196413e+04 -7.74983856e+03 | -8.68683438e+04 -5.63196413e+04 -7.74983856e+03 1 6.74653088e+05 -6.08997941e+04 -6.55154963e+05 | 6.74653088e+05 -6.08997941e+04 -6.55154963e+05 2 9.72167672e+04 -9.66826978e+04 2.20416167e+04 | 9.72167672e+04 -9.66826978e+04 2.20416167e+04 3 -6.85001511e+05 2.13902133e+05 6.40863185e+05 | -6.85001511e+05 2.13902133e+05 6.40863185e+05 4 -8.68683438e+04 -5.63196413e+04 -7.74983856e+03 | -8.68683438e+04 -5.63196413e+04 -7.74983856e+03 5 6.74653088e+05 -6.08997941e+04 -6.55154963e+05 | 6.74653088e+05 -6.08997941e+04 -6.55154963e+05 6 9.72167672e+04 -9.66826978e+04 2.20416167e+04 | 9.72167672e+04 -9.66826978e+04 2.20416167e+04 7 -6.85001511e+05 2.13902133e+05 6.40863185e+05 | -6.85001511e+05 2.13902133e+05 6.40863185e+05 8 -8.68683438e+04 -5.63196413e+04 -7.74983856e+03 | -8.68683438e+04 -5.63196413e+04 -7.74983856e+03 9 6.74653088e+05 -6.08997941e+04 -6.55154963e+05 | 6.74653088e+05 -6.08997941e+04 -6.55154963e+05 10 9.72167672e+04 -9.66826978e+04 2.20416167e+04 | 9.72167672e+04 -9.66826978e+04 2.20416167e+04 11 -6.85001511e+05 2.13902133e+05 6.40863185e+05 | -6.85001511e+05 2.13902133e+05 6.40863185e+05 12 -8.68683438e+04 -5.63196413e+04 -7.74983856e+03 | -8.68683438e+04 -5.63196413e+04 -7.74983856e+03 13 6.74653088e+05 -6.08997941e+04 -6.55154963e+05 | 6.74653088e+05 -6.08997941e+04 -6.55154963e+05 14 9.72167672e+04 -9.66826978e+04 2.20416167e+04 | 9.72167672e+04 -9.66826978e+04 2.20416167e+04 15 -6.85001511e+05 2.13902133e+05 6.40863185e+05 | -6.85001511e+05 2.13902133e+05 6.40863185e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy, PBC = FTF (Configuration in file "config-Dy-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 46522.6043193 2^p V(r_1,...,r_N) = 46522.6043193 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.36464279e+04 -6.84301411e+04 -3.55030339e+04 | -6.36464279e+04 -6.84301411e+04 -3.55030339e+04 1 6.64686527e+04 6.20187291e+04 -2.61720226e+03 | 6.64686527e+04 6.20187291e+04 -2.61720226e+03 2 1.00887473e+04 -1.58401261e+03 2.20507443e+04 | 1.00887473e+04 -1.58401261e+03 2.20507443e+04 3 -1.29109721e+04 7.99542466e+03 1.60694919e+04 | -1.29109721e+04 7.99542466e+03 1.60694919e+04 4 -6.36464279e+04 -6.84301411e+04 -3.55030339e+04 | -6.36464279e+04 -6.84301411e+04 -3.55030339e+04 5 6.64686527e+04 6.20187291e+04 -2.61720226e+03 | 6.64686527e+04 6.20187291e+04 -2.61720226e+03 6 1.00887473e+04 -1.58401261e+03 2.20507443e+04 | 1.00887473e+04 -1.58401261e+03 2.20507443e+04 7 -1.29109721e+04 7.99542466e+03 1.60694919e+04 | -1.29109721e+04 7.99542466e+03 1.60694919e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy, PBC = FFT (Configuration in file "config-Dy-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8664.28396862 2^p V(r_1,...,r_N) = 8664.28396862 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.33421559e+03 -3.55964982e+03 1.22018806e+03 | -4.33421559e+03 -3.55964982e+03 1.22018806e+03 1 4.04696330e+03 7.28081438e+03 5.30206062e+03 | 4.04696330e+03 7.28081438e+03 5.30206062e+03 2 5.34209673e+03 -7.39715217e+03 -4.19226534e+03 | 5.34209673e+03 -7.39715217e+03 -4.19226534e+03 3 -5.05484444e+03 3.67598761e+03 -2.32998334e+03 | -5.05484444e+03 3.67598761e+03 -2.32998334e+03 4 -4.33421559e+03 -3.55964982e+03 1.22018806e+03 | -4.33421559e+03 -3.55964982e+03 1.22018806e+03 5 4.04696330e+03 7.28081438e+03 5.30206062e+03 | 4.04696330e+03 7.28081438e+03 5.30206062e+03 6 5.34209673e+03 -7.39715217e+03 -4.19226534e+03 | 5.34209673e+03 -7.39715217e+03 -4.19226534e+03 7 -5.05484444e+03 3.67598761e+03 -2.32998334e+03 | -5.05484444e+03 3.67598761e+03 -2.32998334e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er, PBC = TTT (Configuration in file "config-Er-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 673090089.923 2^p V(r_1,...,r_N) = 673090089.923 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.90628621e+08 -3.26961996e+08 2.80896337e+07 | -4.90628621e+08 -3.26961996e+08 2.80896337e+07 1 5.82293819e+08 2.61459513e+08 -4.11179638e+08 | 5.82293819e+08 2.61459513e+08 -4.11179638e+08 2 7.96983406e+07 -1.34525533e+08 1.40521094e+08 | 7.96983406e+07 -1.34525533e+08 1.40521094e+08 3 -1.71363538e+08 2.00028016e+08 2.42568910e+08 | -1.71363538e+08 2.00028016e+08 2.42568910e+08 4 -4.90628621e+08 -3.26961996e+08 2.80896337e+07 | -4.90628621e+08 -3.26961996e+08 2.80896337e+07 5 5.82293819e+08 2.61459513e+08 -4.11179638e+08 | 5.82293819e+08 2.61459513e+08 -4.11179638e+08 6 7.96983406e+07 -1.34525533e+08 1.40521094e+08 | 7.96983406e+07 -1.34525533e+08 1.40521094e+08 7 -1.71363538e+08 2.00028016e+08 2.42568910e+08 | -1.71363538e+08 2.00028016e+08 2.42568910e+08 8 -4.90628621e+08 -3.26961996e+08 2.80896337e+07 | -4.90628621e+08 -3.26961996e+08 2.80896337e+07 9 5.82293819e+08 2.61459513e+08 -4.11179638e+08 | 5.82293819e+08 2.61459513e+08 -4.11179638e+08 10 7.96983406e+07 -1.34525533e+08 1.40521094e+08 | 7.96983406e+07 -1.34525533e+08 1.40521094e+08 11 -1.71363538e+08 2.00028016e+08 2.42568910e+08 | -1.71363538e+08 2.00028016e+08 2.42568910e+08 12 -4.90628621e+08 -3.26961996e+08 2.80896337e+07 | -4.90628621e+08 -3.26961996e+08 2.80896337e+07 13 5.82293819e+08 2.61459513e+08 -4.11179638e+08 | 5.82293819e+08 2.61459513e+08 -4.11179638e+08 14 7.96983406e+07 -1.34525533e+08 1.40521094e+08 | 7.96983406e+07 -1.34525533e+08 1.40521094e+08 15 -1.71363538e+08 2.00028016e+08 2.42568910e+08 | -1.71363538e+08 2.00028016e+08 2.42568910e+08 16 -4.90628621e+08 -3.26961996e+08 2.80896337e+07 | -4.90628621e+08 -3.26961996e+08 2.80896337e+07 17 5.82293819e+08 2.61459513e+08 -4.11179638e+08 | 5.82293819e+08 2.61459513e+08 -4.11179638e+08 18 7.96983406e+07 -1.34525533e+08 1.40521094e+08 | 7.96983406e+07 -1.34525533e+08 1.40521094e+08 19 -1.71363538e+08 2.00028016e+08 2.42568910e+08 | -1.71363538e+08 2.00028016e+08 2.42568910e+08 20 -4.90628621e+08 -3.26961996e+08 2.80896337e+07 | -4.90628621e+08 -3.26961996e+08 2.80896337e+07 21 5.82293819e+08 2.61459513e+08 -4.11179638e+08 | 5.82293819e+08 2.61459513e+08 -4.11179638e+08 22 7.96983406e+07 -1.34525533e+08 1.40521094e+08 | 7.96983406e+07 -1.34525533e+08 1.40521094e+08 23 -1.71363538e+08 2.00028016e+08 2.42568910e+08 | -1.71363538e+08 2.00028016e+08 2.42568910e+08 24 -4.90628621e+08 -3.26961996e+08 2.80896337e+07 | -4.90628621e+08 -3.26961996e+08 2.80896337e+07 25 5.82293819e+08 2.61459513e+08 -4.11179638e+08 | 5.82293819e+08 2.61459513e+08 -4.11179638e+08 26 7.96983406e+07 -1.34525533e+08 1.40521094e+08 | 7.96983406e+07 -1.34525533e+08 1.40521094e+08 27 -1.71363538e+08 2.00028016e+08 2.42568910e+08 | -1.71363538e+08 2.00028016e+08 2.42568910e+08 28 -4.90628621e+08 -3.26961996e+08 2.80896337e+07 | -4.90628621e+08 -3.26961996e+08 2.80896337e+07 29 5.82293819e+08 2.61459513e+08 -4.11179638e+08 | 5.82293819e+08 2.61459513e+08 -4.11179638e+08 30 7.96983406e+07 -1.34525533e+08 1.40521094e+08 | 7.96983406e+07 -1.34525533e+08 1.40521094e+08 31 -1.71363538e+08 2.00028016e+08 2.42568910e+08 | -1.71363538e+08 2.00028016e+08 2.42568910e+08 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er, PBC = TTF (Configuration in file "config-Er-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 533147.911023 2^p V(r_1,...,r_N) = 533147.911023 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.26666482e+05 -3.19555696e+04 -1.41887724e+05 | -1.26666482e+05 -3.19555696e+04 -1.41887724e+05 1 5.21186858e+05 -4.03553447e+03 -4.48336000e+05 | 5.21186858e+05 -4.03553447e+03 -4.48336000e+05 2 1.29133232e+05 7.57081919e+03 1.47841416e+05 | 1.29133232e+05 7.57081919e+03 1.47841416e+05 3 -5.23653608e+05 2.84202849e+04 4.42382307e+05 | -5.23653608e+05 2.84202849e+04 4.42382307e+05 4 -1.26666482e+05 -3.19555696e+04 -1.41887724e+05 | -1.26666482e+05 -3.19555696e+04 -1.41887724e+05 5 5.21186858e+05 -4.03553447e+03 -4.48336000e+05 | 5.21186858e+05 -4.03553447e+03 -4.48336000e+05 6 1.29133232e+05 7.57081919e+03 1.47841416e+05 | 1.29133232e+05 7.57081919e+03 1.47841416e+05 7 -5.23653608e+05 2.84202849e+04 4.42382307e+05 | -5.23653608e+05 2.84202849e+04 4.42382307e+05 8 -1.26666482e+05 -3.19555696e+04 -1.41887724e+05 | -1.26666482e+05 -3.19555696e+04 -1.41887724e+05 9 5.21186858e+05 -4.03553447e+03 -4.48336000e+05 | 5.21186858e+05 -4.03553447e+03 -4.48336000e+05 10 1.29133232e+05 7.57081919e+03 1.47841416e+05 | 1.29133232e+05 7.57081919e+03 1.47841416e+05 11 -5.23653608e+05 2.84202849e+04 4.42382307e+05 | -5.23653608e+05 2.84202849e+04 4.42382307e+05 12 -1.26666482e+05 -3.19555696e+04 -1.41887724e+05 | -1.26666482e+05 -3.19555696e+04 -1.41887724e+05 13 5.21186858e+05 -4.03553447e+03 -4.48336000e+05 | 5.21186858e+05 -4.03553447e+03 -4.48336000e+05 14 1.29133232e+05 7.57081919e+03 1.47841416e+05 | 1.29133232e+05 7.57081919e+03 1.47841416e+05 15 -5.23653608e+05 2.84202849e+04 4.42382307e+05 | -5.23653608e+05 2.84202849e+04 4.42382307e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er, PBC = TFT (Configuration in file "config-Er-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 224886.693578 2^p V(r_1,...,r_N) = 224886.693578 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.29966679e+04 -7.51469261e+04 1.44741029e+05 | -7.29966679e+04 -7.51469261e+04 1.44741029e+05 1 -5.24159403e+04 3.52719636e+04 7.15116168e+04 | -5.24159403e+04 3.52719636e+04 7.15116168e+04 2 8.14468469e+04 -2.88071562e+04 -9.60521585e+04 | 8.14468469e+04 -2.88071562e+04 -9.60521585e+04 3 4.39657614e+04 6.86821187e+04 -1.20200487e+05 | 4.39657614e+04 6.86821187e+04 -1.20200487e+05 4 -7.29966679e+04 -7.51469261e+04 1.44741029e+05 | -7.29966679e+04 -7.51469261e+04 1.44741029e+05 5 -5.24159403e+04 3.52719636e+04 7.15116168e+04 | -5.24159403e+04 3.52719636e+04 7.15116168e+04 6 8.14468469e+04 -2.88071562e+04 -9.60521585e+04 | 8.14468469e+04 -2.88071562e+04 -9.60521585e+04 7 4.39657614e+04 6.86821187e+04 -1.20200487e+05 | 4.39657614e+04 6.86821187e+04 -1.20200487e+05 8 -7.29966679e+04 -7.51469261e+04 1.44741029e+05 | -7.29966679e+04 -7.51469261e+04 1.44741029e+05 9 -5.24159403e+04 3.52719636e+04 7.15116168e+04 | -5.24159403e+04 3.52719636e+04 7.15116168e+04 10 8.14468469e+04 -2.88071562e+04 -9.60521585e+04 | 8.14468469e+04 -2.88071562e+04 -9.60521585e+04 11 4.39657614e+04 6.86821187e+04 -1.20200487e+05 | 4.39657614e+04 6.86821187e+04 -1.20200487e+05 12 -7.29966679e+04 -7.51469261e+04 1.44741029e+05 | -7.29966679e+04 -7.51469261e+04 1.44741029e+05 13 -5.24159403e+04 3.52719636e+04 7.15116168e+04 | -5.24159403e+04 3.52719636e+04 7.15116168e+04 14 8.14468469e+04 -2.88071562e+04 -9.60521585e+04 | 8.14468469e+04 -2.88071562e+04 -9.60521585e+04 15 4.39657614e+04 6.86821187e+04 -1.20200487e+05 | 4.39657614e+04 6.86821187e+04 -1.20200487e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er, PBC = TFF (Configuration in file "config-Er-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 15452.1758351 2^p V(r_1,...,r_N) = 15452.1758351 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.63707321e+03 -7.01242659e+03 -4.11240155e+03 | -4.63707321e+03 -7.01242659e+03 -4.11240155e+03 1 3.49573884e+03 6.94368230e+03 -3.28482408e+03 | 3.49573884e+03 6.94368230e+03 -3.28482408e+03 2 7.79346577e+03 -1.94660424e+04 1.99887711e+03 | 7.79346577e+03 -1.94660424e+04 1.99887711e+03 3 -6.65213140e+03 1.95347867e+04 5.39834853e+03 | -6.65213140e+03 1.95347867e+04 5.39834853e+03 4 -4.63707321e+03 -7.01242659e+03 -4.11240155e+03 | -4.63707321e+03 -7.01242659e+03 -4.11240155e+03 5 3.49573884e+03 6.94368230e+03 -3.28482408e+03 | 3.49573884e+03 6.94368230e+03 -3.28482408e+03 6 7.79346577e+03 -1.94660424e+04 1.99887711e+03 | 7.79346577e+03 -1.94660424e+04 1.99887711e+03 7 -6.65213140e+03 1.95347867e+04 5.39834853e+03 | -6.65213140e+03 1.95347867e+04 5.39834853e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er, PBC = FTT (Configuration in file "config-Er-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 98571.0054549 2^p V(r_1,...,r_N) = 98571.0054549 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.62598114e+03 4.72927573e+04 -4.75058201e+04 | -6.62598114e+03 4.72927573e+04 -4.75058201e+04 1 2.85410765e+03 -3.74558223e+04 3.50039690e+04 | 2.85410765e+03 -3.74558223e+04 3.50039690e+04 2 1.30191408e+04 3.95442562e+04 -3.72360665e+04 | 1.30191408e+04 3.95442562e+04 -3.72360665e+04 3 -9.24726728e+03 -4.93811912e+04 4.97379176e+04 | -9.24726728e+03 -4.93811912e+04 4.97379176e+04 4 -6.62598114e+03 4.72927573e+04 -4.75058201e+04 | -6.62598114e+03 4.72927573e+04 -4.75058201e+04 5 2.85410765e+03 -3.74558223e+04 3.50039690e+04 | 2.85410765e+03 -3.74558223e+04 3.50039690e+04 6 1.30191408e+04 3.95442562e+04 -3.72360665e+04 | 1.30191408e+04 3.95442562e+04 -3.72360665e+04 7 -9.24726728e+03 -4.93811912e+04 4.97379176e+04 | -9.24726728e+03 -4.93811912e+04 4.97379176e+04 8 -6.62598114e+03 4.72927573e+04 -4.75058201e+04 | -6.62598114e+03 4.72927573e+04 -4.75058201e+04 9 2.85410765e+03 -3.74558223e+04 3.50039690e+04 | 2.85410765e+03 -3.74558223e+04 3.50039690e+04 10 1.30191408e+04 3.95442562e+04 -3.72360665e+04 | 1.30191408e+04 3.95442562e+04 -3.72360665e+04 11 -9.24726728e+03 -4.93811912e+04 4.97379176e+04 | -9.24726728e+03 -4.93811912e+04 4.97379176e+04 12 -6.62598114e+03 4.72927573e+04 -4.75058201e+04 | -6.62598114e+03 4.72927573e+04 -4.75058201e+04 13 2.85410765e+03 -3.74558223e+04 3.50039690e+04 | 2.85410765e+03 -3.74558223e+04 3.50039690e+04 14 1.30191408e+04 3.95442562e+04 -3.72360665e+04 | 1.30191408e+04 3.95442562e+04 -3.72360665e+04 15 -9.24726728e+03 -4.93811912e+04 4.97379176e+04 | -9.24726728e+03 -4.93811912e+04 4.97379176e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er, PBC = FTF (Configuration in file "config-Er-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 36161.4666248 2^p V(r_1,...,r_N) = 36161.4666248 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.06949770e+04 -2.49168819e+04 -4.81563718e+04 | -2.06949770e+04 -2.49168819e+04 -4.81563718e+04 1 6.03932308e+03 -1.71628636e+03 -8.16677319e+03 | 6.03932308e+03 -1.71628636e+03 -8.16677319e+03 2 3.73852804e+04 1.50260829e+04 1.96040194e+04 | 3.73852804e+04 1.50260829e+04 1.96040194e+04 3 -2.27296264e+04 1.16070853e+04 3.67191256e+04 | -2.27296264e+04 1.16070853e+04 3.67191256e+04 4 -2.06949770e+04 -2.49168819e+04 -4.81563718e+04 | -2.06949770e+04 -2.49168819e+04 -4.81563718e+04 5 6.03932308e+03 -1.71628636e+03 -8.16677319e+03 | 6.03932308e+03 -1.71628636e+03 -8.16677319e+03 6 3.73852804e+04 1.50260829e+04 1.96040194e+04 | 3.73852804e+04 1.50260829e+04 1.96040194e+04 7 -2.27296264e+04 1.16070853e+04 3.67191256e+04 | -2.27296264e+04 1.16070853e+04 3.67191256e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er, PBC = FFT (Configuration in file "config-Er-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 106608.742914 2^p V(r_1,...,r_N) = 106608.742914 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.89462340e+05 -8.61725244e+04 1.69559112e+05 | -1.89462340e+05 -8.61725244e+04 1.69559112e+05 1 5.63610791e+04 2.73208643e+04 -4.04440583e+04 | 5.63610791e+04 2.73208643e+04 -4.04440583e+04 2 2.06153678e+05 4.71098475e+04 -1.59873867e+05 | 2.06153678e+05 4.71098475e+04 -1.59873867e+05 3 -7.30524165e+04 1.17418127e+04 3.07588135e+04 | -7.30524165e+04 1.17418127e+04 3.07588135e+04 4 -1.89462340e+05 -8.61725244e+04 1.69559112e+05 | -1.89462340e+05 -8.61725244e+04 1.69559112e+05 5 5.63610791e+04 2.73208643e+04 -4.04440583e+04 | 5.63610791e+04 2.73208643e+04 -4.04440583e+04 6 2.06153678e+05 4.71098475e+04 -1.59873867e+05 | 2.06153678e+05 4.71098475e+04 -1.59873867e+05 7 -7.30524165e+04 1.17418127e+04 3.07588135e+04 | -7.30524165e+04 1.17418127e+04 3.07588135e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es, PBC = TTT (Configuration in file "config-Es-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 191778138.212 2^p V(r_1,...,r_N) = 191778138.212 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.87921017e+06 -3.96110284e+07 -5.77569975e+07 | -2.87921017e+06 -3.96110284e+07 -5.77569975e+07 1 8.90507898e+05 6.37936774e+05 -5.56002045e+05 | 8.90507898e+05 6.37936774e+05 -5.56002045e+05 2 2.20697103e+08 -1.68200951e+08 6.83567990e+07 | 2.20697103e+08 -1.68200951e+08 6.83567990e+07 3 -2.18708400e+08 2.07174042e+08 -1.00437995e+07 | -2.18708400e+08 2.07174042e+08 -1.00437995e+07 4 -2.87921017e+06 -3.96110284e+07 -5.77569975e+07 | -2.87921017e+06 -3.96110284e+07 -5.77569975e+07 5 8.90507898e+05 6.37936774e+05 -5.56002045e+05 | 8.90507898e+05 6.37936774e+05 -5.56002045e+05 6 2.20697103e+08 -1.68200951e+08 6.83567990e+07 | 2.20697103e+08 -1.68200951e+08 6.83567990e+07 7 -2.18708400e+08 2.07174042e+08 -1.00437995e+07 | -2.18708400e+08 2.07174042e+08 -1.00437995e+07 8 -2.87921017e+06 -3.96110284e+07 -5.77569975e+07 | -2.87921017e+06 -3.96110284e+07 -5.77569975e+07 9 8.90507898e+05 6.37936774e+05 -5.56002045e+05 | 8.90507898e+05 6.37936774e+05 -5.56002045e+05 10 2.20697103e+08 -1.68200951e+08 6.83567990e+07 | 2.20697103e+08 -1.68200951e+08 6.83567990e+07 11 -2.18708400e+08 2.07174042e+08 -1.00437995e+07 | -2.18708400e+08 2.07174042e+08 -1.00437995e+07 12 -2.87921017e+06 -3.96110284e+07 -5.77569975e+07 | -2.87921017e+06 -3.96110284e+07 -5.77569975e+07 13 8.90507898e+05 6.37936774e+05 -5.56002045e+05 | 8.90507898e+05 6.37936774e+05 -5.56002045e+05 14 2.20697103e+08 -1.68200951e+08 6.83567990e+07 | 2.20697103e+08 -1.68200951e+08 6.83567990e+07 15 -2.18708400e+08 2.07174042e+08 -1.00437995e+07 | -2.18708400e+08 2.07174042e+08 -1.00437995e+07 16 -2.87921017e+06 -3.96110284e+07 -5.77569975e+07 | -2.87921017e+06 -3.96110284e+07 -5.77569975e+07 17 8.90507898e+05 6.37936774e+05 -5.56002045e+05 | 8.90507898e+05 6.37936774e+05 -5.56002045e+05 18 2.20697103e+08 -1.68200951e+08 6.83567990e+07 | 2.20697103e+08 -1.68200951e+08 6.83567990e+07 19 -2.18708400e+08 2.07174042e+08 -1.00437995e+07 | -2.18708400e+08 2.07174042e+08 -1.00437995e+07 20 -2.87921017e+06 -3.96110284e+07 -5.77569975e+07 | -2.87921017e+06 -3.96110284e+07 -5.77569975e+07 21 8.90507898e+05 6.37936774e+05 -5.56002045e+05 | 8.90507898e+05 6.37936774e+05 -5.56002045e+05 22 2.20697103e+08 -1.68200951e+08 6.83567990e+07 | 2.20697103e+08 -1.68200951e+08 6.83567990e+07 23 -2.18708400e+08 2.07174042e+08 -1.00437995e+07 | -2.18708400e+08 2.07174042e+08 -1.00437995e+07 24 -2.87921017e+06 -3.96110284e+07 -5.77569975e+07 | -2.87921017e+06 -3.96110284e+07 -5.77569975e+07 25 8.90507898e+05 6.37936774e+05 -5.56002045e+05 | 8.90507898e+05 6.37936774e+05 -5.56002045e+05 26 2.20697103e+08 -1.68200951e+08 6.83567990e+07 | 2.20697103e+08 -1.68200951e+08 6.83567990e+07 27 -2.18708400e+08 2.07174042e+08 -1.00437995e+07 | -2.18708400e+08 2.07174042e+08 -1.00437995e+07 28 -2.87921017e+06 -3.96110284e+07 -5.77569975e+07 | -2.87921017e+06 -3.96110284e+07 -5.77569975e+07 29 8.90507898e+05 6.37936774e+05 -5.56002045e+05 | 8.90507898e+05 6.37936774e+05 -5.56002045e+05 30 2.20697103e+08 -1.68200951e+08 6.83567990e+07 | 2.20697103e+08 -1.68200951e+08 6.83567990e+07 31 -2.18708400e+08 2.07174042e+08 -1.00437995e+07 | -2.18708400e+08 2.07174042e+08 -1.00437995e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es, PBC = TTF (Configuration in file "config-Es-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 15830.7280816 2^p V(r_1,...,r_N) = 15830.7280816 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.48559523e+03 -5.20978318e+03 -3.94135761e+03 | 2.48559523e+03 -5.20978318e+03 -3.94135761e+03 1 -2.93559108e+03 9.84275775e+03 -5.89351705e+03 | -2.93559108e+03 9.84275775e+03 -5.89351705e+03 2 1.91616955e+03 -7.48945789e+03 7.50122689e+03 | 1.91616955e+03 -7.48945789e+03 7.50122689e+03 3 -1.46617371e+03 2.85648333e+03 2.33364777e+03 | -1.46617371e+03 2.85648333e+03 2.33364777e+03 4 2.48559523e+03 -5.20978318e+03 -3.94135761e+03 | 2.48559523e+03 -5.20978318e+03 -3.94135761e+03 5 -2.93559108e+03 9.84275775e+03 -5.89351705e+03 | -2.93559108e+03 9.84275775e+03 -5.89351705e+03 6 1.91616955e+03 -7.48945789e+03 7.50122689e+03 | 1.91616955e+03 -7.48945789e+03 7.50122689e+03 7 -1.46617371e+03 2.85648333e+03 2.33364777e+03 | -1.46617371e+03 2.85648333e+03 2.33364777e+03 8 2.48559523e+03 -5.20978318e+03 -3.94135761e+03 | 2.48559523e+03 -5.20978318e+03 -3.94135761e+03 9 -2.93559108e+03 9.84275775e+03 -5.89351705e+03 | -2.93559108e+03 9.84275775e+03 -5.89351705e+03 10 1.91616955e+03 -7.48945789e+03 7.50122689e+03 | 1.91616955e+03 -7.48945789e+03 7.50122689e+03 11 -1.46617371e+03 2.85648333e+03 2.33364777e+03 | -1.46617371e+03 2.85648333e+03 2.33364777e+03 12 2.48559523e+03 -5.20978318e+03 -3.94135761e+03 | 2.48559523e+03 -5.20978318e+03 -3.94135761e+03 13 -2.93559108e+03 9.84275775e+03 -5.89351705e+03 | -2.93559108e+03 9.84275775e+03 -5.89351705e+03 14 1.91616955e+03 -7.48945789e+03 7.50122689e+03 | 1.91616955e+03 -7.48945789e+03 7.50122689e+03 15 -1.46617371e+03 2.85648333e+03 2.33364777e+03 | -1.46617371e+03 2.85648333e+03 2.33364777e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es, PBC = TFT (Configuration in file "config-Es-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11784.7441305 2^p V(r_1,...,r_N) = 11784.7441305 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.94192982e+03 -1.59477812e+03 1.94862293e+03 | 2.94192982e+03 -1.59477812e+03 1.94862293e+03 1 -6.57393947e+03 1.05355221e+03 -6.65329802e+03 | -6.57393947e+03 1.05355221e+03 -6.65329802e+03 2 -2.48808029e+03 -1.83724640e+03 -1.34444899e+03 | -2.48808029e+03 -1.83724640e+03 -1.34444899e+03 3 6.12008994e+03 2.37847231e+03 6.04912408e+03 | 6.12008994e+03 2.37847231e+03 6.04912408e+03 4 2.94192982e+03 -1.59477812e+03 1.94862293e+03 | 2.94192982e+03 -1.59477812e+03 1.94862293e+03 5 -6.57393947e+03 1.05355221e+03 -6.65329802e+03 | -6.57393947e+03 1.05355221e+03 -6.65329802e+03 6 -2.48808029e+03 -1.83724640e+03 -1.34444899e+03 | -2.48808029e+03 -1.83724640e+03 -1.34444899e+03 7 6.12008994e+03 2.37847231e+03 6.04912408e+03 | 6.12008994e+03 2.37847231e+03 6.04912408e+03 8 2.94192982e+03 -1.59477812e+03 1.94862293e+03 | 2.94192982e+03 -1.59477812e+03 1.94862293e+03 9 -6.57393947e+03 1.05355221e+03 -6.65329802e+03 | -6.57393947e+03 1.05355221e+03 -6.65329802e+03 10 -2.48808029e+03 -1.83724640e+03 -1.34444899e+03 | -2.48808029e+03 -1.83724640e+03 -1.34444899e+03 11 6.12008994e+03 2.37847231e+03 6.04912408e+03 | 6.12008994e+03 2.37847231e+03 6.04912408e+03 12 2.94192982e+03 -1.59477812e+03 1.94862293e+03 | 2.94192982e+03 -1.59477812e+03 1.94862293e+03 13 -6.57393947e+03 1.05355221e+03 -6.65329802e+03 | -6.57393947e+03 1.05355221e+03 -6.65329802e+03 14 -2.48808029e+03 -1.83724640e+03 -1.34444899e+03 | -2.48808029e+03 -1.83724640e+03 -1.34444899e+03 15 6.12008994e+03 2.37847231e+03 6.04912408e+03 | 6.12008994e+03 2.37847231e+03 6.04912408e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es, PBC = TFF (Configuration in file "config-Es-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 779.328311032 2^p V(r_1,...,r_N) = 779.328311032 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.22802260e+02 -3.49778942e+02 -3.64398073e+02 | -1.22802260e+02 -3.49778942e+02 -3.64398073e+02 1 1.49063621e+02 2.85003396e+02 -6.14494024e+02 | 1.49063621e+02 2.85003396e+02 -6.14494024e+02 2 4.54707287e+02 -6.66633500e+02 4.28872029e+02 | 4.54707287e+02 -6.66633500e+02 4.28872029e+02 3 -4.80968648e+02 7.31409046e+02 5.50020067e+02 | -4.80968648e+02 7.31409046e+02 5.50020067e+02 4 -1.22802260e+02 -3.49778942e+02 -3.64398073e+02 | -1.22802260e+02 -3.49778942e+02 -3.64398073e+02 5 1.49063621e+02 2.85003396e+02 -6.14494024e+02 | 1.49063621e+02 2.85003396e+02 -6.14494024e+02 6 4.54707287e+02 -6.66633500e+02 4.28872029e+02 | 4.54707287e+02 -6.66633500e+02 4.28872029e+02 7 -4.80968648e+02 7.31409046e+02 5.50020067e+02 | -4.80968648e+02 7.31409046e+02 5.50020067e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es, PBC = FTT (Configuration in file "config-Es-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 111829.36722 2^p V(r_1,...,r_N) = 111829.36722 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.49072105e+04 2.32472605e+04 -2.43361356e+04 | -1.49072105e+04 2.32472605e+04 -2.43361356e+04 1 2.21973992e+04 -2.57134453e+04 -3.87421935e+04 | 2.21973992e+04 -2.57134453e+04 -3.87421935e+04 2 9.63792643e+04 1.02894531e+05 4.14265586e+04 | 9.63792643e+04 1.02894531e+05 4.14265586e+04 3 -1.03669453e+05 -1.00428346e+05 2.16517706e+04 | -1.03669453e+05 -1.00428346e+05 2.16517706e+04 4 -1.49072105e+04 2.32472605e+04 -2.43361356e+04 | -1.49072105e+04 2.32472605e+04 -2.43361356e+04 5 2.21973992e+04 -2.57134453e+04 -3.87421935e+04 | 2.21973992e+04 -2.57134453e+04 -3.87421935e+04 6 9.63792643e+04 1.02894531e+05 4.14265586e+04 | 9.63792643e+04 1.02894531e+05 4.14265586e+04 7 -1.03669453e+05 -1.00428346e+05 2.16517706e+04 | -1.03669453e+05 -1.00428346e+05 2.16517706e+04 8 -1.49072105e+04 2.32472605e+04 -2.43361356e+04 | -1.49072105e+04 2.32472605e+04 -2.43361356e+04 9 2.21973992e+04 -2.57134453e+04 -3.87421935e+04 | 2.21973992e+04 -2.57134453e+04 -3.87421935e+04 10 9.63792643e+04 1.02894531e+05 4.14265586e+04 | 9.63792643e+04 1.02894531e+05 4.14265586e+04 11 -1.03669453e+05 -1.00428346e+05 2.16517706e+04 | -1.03669453e+05 -1.00428346e+05 2.16517706e+04 12 -1.49072105e+04 2.32472605e+04 -2.43361356e+04 | -1.49072105e+04 2.32472605e+04 -2.43361356e+04 13 2.21973992e+04 -2.57134453e+04 -3.87421935e+04 | 2.21973992e+04 -2.57134453e+04 -3.87421935e+04 14 9.63792643e+04 1.02894531e+05 4.14265586e+04 | 9.63792643e+04 1.02894531e+05 4.14265586e+04 15 -1.03669453e+05 -1.00428346e+05 2.16517706e+04 | -1.03669453e+05 -1.00428346e+05 2.16517706e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es, PBC = FTF (Configuration in file "config-Es-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4483.7790545 2^p V(r_1,...,r_N) = 4483.7790545 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.41813667e+03 -1.33130360e+03 -2.61974521e+03 | -1.41813667e+03 -1.33130360e+03 -2.61974521e+03 1 2.51603258e+03 1.61003576e+03 -2.06950667e+03 | 2.51603258e+03 1.61003576e+03 -2.06950667e+03 2 4.69159634e+03 -4.82255404e+03 3.75171125e+03 | 4.69159634e+03 -4.82255404e+03 3.75171125e+03 3 -5.78949226e+03 4.54382188e+03 9.37540633e+02 | -5.78949226e+03 4.54382188e+03 9.37540633e+02 4 -1.41813667e+03 -1.33130360e+03 -2.61974521e+03 | -1.41813667e+03 -1.33130360e+03 -2.61974521e+03 5 2.51603258e+03 1.61003576e+03 -2.06950667e+03 | 2.51603258e+03 1.61003576e+03 -2.06950667e+03 6 4.69159634e+03 -4.82255404e+03 3.75171125e+03 | 4.69159634e+03 -4.82255404e+03 3.75171125e+03 7 -5.78949226e+03 4.54382188e+03 9.37540633e+02 | -5.78949226e+03 4.54382188e+03 9.37540633e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es, PBC = FFT (Configuration in file "config-Es-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16189.5447233 2^p V(r_1,...,r_N) = 16189.5447233 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.55891995e+04 -7.79191714e+03 -1.84935691e+04 | -1.55891995e+04 -7.79191714e+03 -1.84935691e+04 1 2.26755478e+03 3.29826703e+03 -2.79180595e+03 | 2.26755478e+03 3.29826703e+03 -2.79180595e+03 2 3.14922231e+04 -1.68278352e+04 1.67741146e+04 | 3.14922231e+04 -1.68278352e+04 1.67741146e+04 3 -1.81705783e+04 2.13214853e+04 4.51126048e+03 | -1.81705783e+04 2.13214853e+04 4.51126048e+03 4 -1.55891995e+04 -7.79191714e+03 -1.84935691e+04 | -1.55891995e+04 -7.79191714e+03 -1.84935691e+04 5 2.26755478e+03 3.29826703e+03 -2.79180595e+03 | 2.26755478e+03 3.29826703e+03 -2.79180595e+03 6 3.14922231e+04 -1.68278352e+04 1.67741146e+04 | 3.14922231e+04 -1.68278352e+04 1.67741146e+04 7 -1.81705783e+04 2.13214853e+04 4.51126048e+03 | -1.81705783e+04 2.13214853e+04 4.51126048e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu, PBC = TTT (Configuration in file "config-Eu-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 331722005.744 2^p V(r_1,...,r_N) = 331722005.744 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.65522551e+08 -2.72734786e+08 -5.03287415e+06 | -1.65522551e+08 -2.72734786e+08 -5.03287415e+06 1 1.64932819e+08 2.73416442e+08 -6.55036754e+07 | 1.64932819e+08 2.73416442e+08 -6.55036754e+07 2 7.69823597e+07 -1.28219117e+08 1.49884353e+07 | 7.69823597e+07 -1.28219117e+08 1.49884353e+07 3 -7.63926280e+07 1.27537461e+08 5.55481143e+07 | -7.63926280e+07 1.27537461e+08 5.55481143e+07 4 -1.65522551e+08 -2.72734786e+08 -5.03287415e+06 | -1.65522551e+08 -2.72734786e+08 -5.03287415e+06 5 1.64932819e+08 2.73416442e+08 -6.55036754e+07 | 1.64932819e+08 2.73416442e+08 -6.55036754e+07 6 7.69823597e+07 -1.28219117e+08 1.49884353e+07 | 7.69823597e+07 -1.28219117e+08 1.49884353e+07 7 -7.63926280e+07 1.27537461e+08 5.55481143e+07 | -7.63926280e+07 1.27537461e+08 5.55481143e+07 8 -1.65522551e+08 -2.72734786e+08 -5.03287415e+06 | -1.65522551e+08 -2.72734786e+08 -5.03287415e+06 9 1.64932819e+08 2.73416442e+08 -6.55036754e+07 | 1.64932819e+08 2.73416442e+08 -6.55036754e+07 10 7.69823597e+07 -1.28219117e+08 1.49884353e+07 | 7.69823597e+07 -1.28219117e+08 1.49884353e+07 11 -7.63926280e+07 1.27537461e+08 5.55481143e+07 | -7.63926280e+07 1.27537461e+08 5.55481143e+07 12 -1.65522551e+08 -2.72734786e+08 -5.03287415e+06 | -1.65522551e+08 -2.72734786e+08 -5.03287415e+06 13 1.64932819e+08 2.73416442e+08 -6.55036754e+07 | 1.64932819e+08 2.73416442e+08 -6.55036754e+07 14 7.69823597e+07 -1.28219117e+08 1.49884353e+07 | 7.69823597e+07 -1.28219117e+08 1.49884353e+07 15 -7.63926280e+07 1.27537461e+08 5.55481143e+07 | -7.63926280e+07 1.27537461e+08 5.55481143e+07 16 -1.65522551e+08 -2.72734786e+08 -5.03287415e+06 | -1.65522551e+08 -2.72734786e+08 -5.03287415e+06 17 1.64932819e+08 2.73416442e+08 -6.55036754e+07 | 1.64932819e+08 2.73416442e+08 -6.55036754e+07 18 7.69823597e+07 -1.28219117e+08 1.49884353e+07 | 7.69823597e+07 -1.28219117e+08 1.49884353e+07 19 -7.63926280e+07 1.27537461e+08 5.55481143e+07 | -7.63926280e+07 1.27537461e+08 5.55481143e+07 20 -1.65522551e+08 -2.72734786e+08 -5.03287415e+06 | -1.65522551e+08 -2.72734786e+08 -5.03287415e+06 21 1.64932819e+08 2.73416442e+08 -6.55036754e+07 | 1.64932819e+08 2.73416442e+08 -6.55036754e+07 22 7.69823597e+07 -1.28219117e+08 1.49884353e+07 | 7.69823597e+07 -1.28219117e+08 1.49884353e+07 23 -7.63926280e+07 1.27537461e+08 5.55481143e+07 | -7.63926280e+07 1.27537461e+08 5.55481143e+07 24 -1.65522551e+08 -2.72734786e+08 -5.03287415e+06 | -1.65522551e+08 -2.72734786e+08 -5.03287415e+06 25 1.64932819e+08 2.73416442e+08 -6.55036754e+07 | 1.64932819e+08 2.73416442e+08 -6.55036754e+07 26 7.69823597e+07 -1.28219117e+08 1.49884353e+07 | 7.69823597e+07 -1.28219117e+08 1.49884353e+07 27 -7.63926280e+07 1.27537461e+08 5.55481143e+07 | -7.63926280e+07 1.27537461e+08 5.55481143e+07 28 -1.65522551e+08 -2.72734786e+08 -5.03287415e+06 | -1.65522551e+08 -2.72734786e+08 -5.03287415e+06 29 1.64932819e+08 2.73416442e+08 -6.55036754e+07 | 1.64932819e+08 2.73416442e+08 -6.55036754e+07 30 7.69823597e+07 -1.28219117e+08 1.49884353e+07 | 7.69823597e+07 -1.28219117e+08 1.49884353e+07 31 -7.63926280e+07 1.27537461e+08 5.55481143e+07 | -7.63926280e+07 1.27537461e+08 5.55481143e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu, PBC = TTF (Configuration in file "config-Eu-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 84633.9470305 2^p V(r_1,...,r_N) = 84633.9470305 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.38057990e+04 5.08694327e+03 -2.06666272e+04 | 1.38057990e+04 5.08694327e+03 -2.06666272e+04 1 -9.50724673e+03 -9.57754226e+03 -1.38060853e+04 | -9.50724673e+03 -9.57754226e+03 -1.38060853e+04 2 -2.33992808e+04 -3.01360393e+04 1.66404862e+04 | -2.33992808e+04 -3.01360393e+04 1.66404862e+04 3 1.91007285e+04 3.46266383e+04 1.78322262e+04 | 1.91007285e+04 3.46266383e+04 1.78322262e+04 4 1.38057990e+04 5.08694327e+03 -2.06666272e+04 | 1.38057990e+04 5.08694327e+03 -2.06666272e+04 5 -9.50724673e+03 -9.57754226e+03 -1.38060853e+04 | -9.50724673e+03 -9.57754226e+03 -1.38060853e+04 6 -2.33992808e+04 -3.01360393e+04 1.66404862e+04 | -2.33992808e+04 -3.01360393e+04 1.66404862e+04 7 1.91007285e+04 3.46266383e+04 1.78322262e+04 | 1.91007285e+04 3.46266383e+04 1.78322262e+04 8 1.38057990e+04 5.08694327e+03 -2.06666272e+04 | 1.38057990e+04 5.08694327e+03 -2.06666272e+04 9 -9.50724673e+03 -9.57754226e+03 -1.38060853e+04 | -9.50724673e+03 -9.57754226e+03 -1.38060853e+04 10 -2.33992808e+04 -3.01360393e+04 1.66404862e+04 | -2.33992808e+04 -3.01360393e+04 1.66404862e+04 11 1.91007285e+04 3.46266383e+04 1.78322262e+04 | 1.91007285e+04 3.46266383e+04 1.78322262e+04 12 1.38057990e+04 5.08694327e+03 -2.06666272e+04 | 1.38057990e+04 5.08694327e+03 -2.06666272e+04 13 -9.50724673e+03 -9.57754226e+03 -1.38060853e+04 | -9.50724673e+03 -9.57754226e+03 -1.38060853e+04 14 -2.33992808e+04 -3.01360393e+04 1.66404862e+04 | -2.33992808e+04 -3.01360393e+04 1.66404862e+04 15 1.91007285e+04 3.46266383e+04 1.78322262e+04 | 1.91007285e+04 3.46266383e+04 1.78322262e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu, PBC = TFT (Configuration in file "config-Eu-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 220601.036376 2^p V(r_1,...,r_N) = 220601.036376 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.60817508e+04 -1.35508793e+05 1.23537144e+05 | -3.60817508e+04 -1.35508793e+05 1.23537144e+05 1 4.24101106e+04 7.30749664e+04 -1.19868210e+04 | 4.24101106e+04 7.30749664e+04 -1.19868210e+04 2 4.19301829e+04 -5.35330949e+04 -8.50928970e+03 | 4.19301829e+04 -5.35330949e+04 -8.50928970e+03 3 -4.82585427e+04 1.15966921e+05 -1.03041033e+05 | -4.82585427e+04 1.15966921e+05 -1.03041033e+05 4 -3.60817508e+04 -1.35508793e+05 1.23537144e+05 | -3.60817508e+04 -1.35508793e+05 1.23537144e+05 5 4.24101106e+04 7.30749664e+04 -1.19868210e+04 | 4.24101106e+04 7.30749664e+04 -1.19868210e+04 6 4.19301829e+04 -5.35330949e+04 -8.50928970e+03 | 4.19301829e+04 -5.35330949e+04 -8.50928970e+03 7 -4.82585427e+04 1.15966921e+05 -1.03041033e+05 | -4.82585427e+04 1.15966921e+05 -1.03041033e+05 8 -3.60817508e+04 -1.35508793e+05 1.23537144e+05 | -3.60817508e+04 -1.35508793e+05 1.23537144e+05 9 4.24101106e+04 7.30749664e+04 -1.19868210e+04 | 4.24101106e+04 7.30749664e+04 -1.19868210e+04 10 4.19301829e+04 -5.35330949e+04 -8.50928970e+03 | 4.19301829e+04 -5.35330949e+04 -8.50928970e+03 11 -4.82585427e+04 1.15966921e+05 -1.03041033e+05 | -4.82585427e+04 1.15966921e+05 -1.03041033e+05 12 -3.60817508e+04 -1.35508793e+05 1.23537144e+05 | -3.60817508e+04 -1.35508793e+05 1.23537144e+05 13 4.24101106e+04 7.30749664e+04 -1.19868210e+04 | 4.24101106e+04 7.30749664e+04 -1.19868210e+04 14 4.19301829e+04 -5.35330949e+04 -8.50928970e+03 | 4.19301829e+04 -5.35330949e+04 -8.50928970e+03 15 -4.82585427e+04 1.15966921e+05 -1.03041033e+05 | -4.82585427e+04 1.15966921e+05 -1.03041033e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu, PBC = TFF (Configuration in file "config-Eu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 102022.284349 2^p V(r_1,...,r_N) = 102022.284349 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.68334399e+04 -2.17087200e+05 -2.22908228e+05 | 2.68334399e+04 -2.17087200e+05 -2.22908228e+05 1 3.61407063e+00 1.10458406e+04 -1.22855917e+04 | 3.61407063e+00 1.10458406e+04 -1.22855917e+04 2 -1.56656884e+04 -2.26147773e+04 2.08910381e+04 | -1.56656884e+04 -2.26147773e+04 2.08910381e+04 3 -1.11713655e+04 2.28656137e+05 2.14302781e+05 | -1.11713655e+04 2.28656137e+05 2.14302781e+05 4 2.68334399e+04 -2.17087200e+05 -2.22908228e+05 | 2.68334399e+04 -2.17087200e+05 -2.22908228e+05 5 3.61407063e+00 1.10458406e+04 -1.22855917e+04 | 3.61407063e+00 1.10458406e+04 -1.22855917e+04 6 -1.56656884e+04 -2.26147773e+04 2.08910381e+04 | -1.56656884e+04 -2.26147773e+04 2.08910381e+04 7 -1.11713655e+04 2.28656137e+05 2.14302781e+05 | -1.11713655e+04 2.28656137e+05 2.14302781e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu, PBC = FTT (Configuration in file "config-Eu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 73839.1044253 2^p V(r_1,...,r_N) = 73839.1044253 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.73450206e+04 2.32153201e+04 1.46801451e+04 | -1.73450206e+04 2.32153201e+04 1.46801451e+04 1 2.07169935e+04 6.95220800e+03 8.54951832e+03 | 2.07169935e+04 6.95220800e+03 8.54951832e+03 2 1.39668832e+04 -1.43610489e+04 -4.26006660e+03 | 1.39668832e+04 -1.43610489e+04 -4.26006660e+03 3 -1.73388561e+04 -1.58064792e+04 -1.89695968e+04 | -1.73388561e+04 -1.58064792e+04 -1.89695968e+04 4 -1.73450206e+04 2.32153201e+04 1.46801451e+04 | -1.73450206e+04 2.32153201e+04 1.46801451e+04 5 2.07169935e+04 6.95220800e+03 8.54951832e+03 | 2.07169935e+04 6.95220800e+03 8.54951832e+03 6 1.39668832e+04 -1.43610489e+04 -4.26006660e+03 | 1.39668832e+04 -1.43610489e+04 -4.26006660e+03 7 -1.73388561e+04 -1.58064792e+04 -1.89695968e+04 | -1.73388561e+04 -1.58064792e+04 -1.89695968e+04 8 -1.73450206e+04 2.32153201e+04 1.46801451e+04 | -1.73450206e+04 2.32153201e+04 1.46801451e+04 9 2.07169935e+04 6.95220800e+03 8.54951832e+03 | 2.07169935e+04 6.95220800e+03 8.54951832e+03 10 1.39668832e+04 -1.43610489e+04 -4.26006660e+03 | 1.39668832e+04 -1.43610489e+04 -4.26006660e+03 11 -1.73388561e+04 -1.58064792e+04 -1.89695968e+04 | -1.73388561e+04 -1.58064792e+04 -1.89695968e+04 12 -1.73450206e+04 2.32153201e+04 1.46801451e+04 | -1.73450206e+04 2.32153201e+04 1.46801451e+04 13 2.07169935e+04 6.95220800e+03 8.54951832e+03 | 2.07169935e+04 6.95220800e+03 8.54951832e+03 14 1.39668832e+04 -1.43610489e+04 -4.26006660e+03 | 1.39668832e+04 -1.43610489e+04 -4.26006660e+03 15 -1.73388561e+04 -1.58064792e+04 -1.89695968e+04 | -1.73388561e+04 -1.58064792e+04 -1.89695968e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu, PBC = FTF (Configuration in file "config-Eu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 21286.8210481 2^p V(r_1,...,r_N) = 21286.8210481 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.05670970e+04 -6.12635708e+03 -1.98980624e+03 | -1.05670970e+04 -6.12635708e+03 -1.98980624e+03 1 1.02592220e+04 1.32770201e+03 -1.04708300e+04 | 1.02592220e+04 1.32770201e+03 -1.04708300e+04 2 2.71195056e+04 2.65922671e+04 2.35687827e+01 | 2.71195056e+04 2.65922671e+04 2.35687827e+01 3 -2.68116307e+04 -2.17936120e+04 1.24370674e+04 | -2.68116307e+04 -2.17936120e+04 1.24370674e+04 4 -1.05670970e+04 -6.12635708e+03 -1.98980624e+03 | -1.05670970e+04 -6.12635708e+03 -1.98980624e+03 5 1.02592220e+04 1.32770201e+03 -1.04708300e+04 | 1.02592220e+04 1.32770201e+03 -1.04708300e+04 6 2.71195056e+04 2.65922671e+04 2.35687827e+01 | 2.71195056e+04 2.65922671e+04 2.35687827e+01 7 -2.68116307e+04 -2.17936120e+04 1.24370674e+04 | -2.68116307e+04 -2.17936120e+04 1.24370674e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu, PBC = FFT (Configuration in file "config-Eu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 50712.7212097 2^p V(r_1,...,r_N) = 50712.7212097 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.94550500e+04 -2.91519812e+04 2.59380359e+04 | -1.94550500e+04 -2.91519812e+04 2.59380359e+04 1 2.01573485e+04 6.86978999e+04 5.88965941e+04 | 2.01573485e+04 6.86978999e+04 5.88965941e+04 2 1.46824601e+04 -6.07615105e+04 -7.13608840e+04 | 1.46824601e+04 -6.07615105e+04 -7.13608840e+04 3 -1.53847585e+04 2.12155918e+04 -1.34737460e+04 | -1.53847585e+04 2.12155918e+04 -1.34737460e+04 4 -1.94550500e+04 -2.91519812e+04 2.59380359e+04 | -1.94550500e+04 -2.91519812e+04 2.59380359e+04 5 2.01573485e+04 6.86978999e+04 5.88965941e+04 | 2.01573485e+04 6.86978999e+04 5.88965941e+04 6 1.46824601e+04 -6.07615105e+04 -7.13608840e+04 | 1.46824601e+04 -6.07615105e+04 -7.13608840e+04 7 -1.53847585e+04 2.12155918e+04 -1.34737460e+04 | -1.53847585e+04 2.12155918e+04 -1.34737460e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TTT (Configuration in file "config-F-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -63.0664642898 2^p V(r_1,...,r_N) = -63.0664642898 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.65319439e+00 5.57067030e+00 3.51315149e+00 | 4.65319439e+00 5.57067030e+00 3.51315149e+00 1 -4.10202685e+00 -3.55609657e+00 5.03337609e+00 | -4.10202685e+00 -3.55609657e+00 5.03337609e+00 2 -4.02538671e+00 2.99982146e+00 -5.20397908e+00 | -4.02538671e+00 2.99982146e+00 -5.20397908e+00 3 3.47421916e+00 -5.01439519e+00 -3.34254851e+00 | 3.47421916e+00 -5.01439519e+00 -3.34254851e+00 4 4.65319439e+00 5.57067030e+00 3.51315149e+00 | 4.65319439e+00 5.57067030e+00 3.51315149e+00 5 -4.10202685e+00 -3.55609657e+00 5.03337609e+00 | -4.10202685e+00 -3.55609657e+00 5.03337609e+00 6 -4.02538671e+00 2.99982146e+00 -5.20397908e+00 | -4.02538671e+00 2.99982146e+00 -5.20397908e+00 7 3.47421916e+00 -5.01439519e+00 -3.34254851e+00 | 3.47421916e+00 -5.01439519e+00 -3.34254851e+00 8 4.65319439e+00 5.57067030e+00 3.51315149e+00 | 4.65319439e+00 5.57067030e+00 3.51315149e+00 9 -4.10202685e+00 -3.55609657e+00 5.03337609e+00 | -4.10202685e+00 -3.55609657e+00 5.03337609e+00 10 -4.02538671e+00 2.99982146e+00 -5.20397908e+00 | -4.02538671e+00 2.99982146e+00 -5.20397908e+00 11 3.47421916e+00 -5.01439519e+00 -3.34254851e+00 | 3.47421916e+00 -5.01439519e+00 -3.34254851e+00 12 4.65319439e+00 5.57067030e+00 3.51315149e+00 | 4.65319439e+00 5.57067030e+00 3.51315149e+00 13 -4.10202685e+00 -3.55609657e+00 5.03337609e+00 | -4.10202685e+00 -3.55609657e+00 5.03337609e+00 14 -4.02538671e+00 2.99982146e+00 -5.20397908e+00 | -4.02538671e+00 2.99982146e+00 -5.20397908e+00 15 3.47421916e+00 -5.01439519e+00 -3.34254851e+00 | 3.47421916e+00 -5.01439519e+00 -3.34254851e+00 16 4.65319439e+00 5.57067030e+00 3.51315149e+00 | 4.65319439e+00 5.57067030e+00 3.51315149e+00 17 -4.10202685e+00 -3.55609657e+00 5.03337609e+00 | -4.10202685e+00 -3.55609657e+00 5.03337609e+00 18 -4.02538671e+00 2.99982146e+00 -5.20397908e+00 | -4.02538671e+00 2.99982146e+00 -5.20397908e+00 19 3.47421916e+00 -5.01439519e+00 -3.34254851e+00 | 3.47421916e+00 -5.01439519e+00 -3.34254851e+00 20 4.65319439e+00 5.57067030e+00 3.51315149e+00 | 4.65319439e+00 5.57067030e+00 3.51315149e+00 21 -4.10202685e+00 -3.55609657e+00 5.03337609e+00 | -4.10202685e+00 -3.55609657e+00 5.03337609e+00 22 -4.02538671e+00 2.99982146e+00 -5.20397908e+00 | -4.02538671e+00 2.99982146e+00 -5.20397908e+00 23 3.47421916e+00 -5.01439519e+00 -3.34254851e+00 | 3.47421916e+00 -5.01439519e+00 -3.34254851e+00 24 4.65319439e+00 5.57067030e+00 3.51315149e+00 | 4.65319439e+00 5.57067030e+00 3.51315149e+00 25 -4.10202685e+00 -3.55609657e+00 5.03337609e+00 | -4.10202685e+00 -3.55609657e+00 5.03337609e+00 26 -4.02538671e+00 2.99982146e+00 -5.20397908e+00 | -4.02538671e+00 2.99982146e+00 -5.20397908e+00 27 3.47421916e+00 -5.01439519e+00 -3.34254851e+00 | 3.47421916e+00 -5.01439519e+00 -3.34254851e+00 28 4.65319439e+00 5.57067030e+00 3.51315149e+00 | 4.65319439e+00 5.57067030e+00 3.51315149e+00 29 -4.10202685e+00 -3.55609657e+00 5.03337609e+00 | -4.10202685e+00 -3.55609657e+00 5.03337609e+00 30 -4.02538671e+00 2.99982146e+00 -5.20397908e+00 | -4.02538671e+00 2.99982146e+00 -5.20397908e+00 31 3.47421916e+00 -5.01439519e+00 -3.34254851e+00 | 3.47421916e+00 -5.01439519e+00 -3.34254851e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TTF (Configuration in file "config-F-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.40799916648 2^p V(r_1,...,r_N) = -5.40799916648 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.22162359e-01 -1.76182725e-01 7.39367115e-01 | 2.22162359e-01 -1.76182725e-01 7.39367115e-01 1 -2.60076155e-03 1.17240725e-01 5.25663855e-01 | -2.60076155e-03 1.17240725e-01 5.25663855e-01 2 -5.92278006e-01 -5.24582780e-01 -6.77940664e-01 | -5.92278006e-01 -5.24582780e-01 -6.77940664e-01 3 3.72716409e-01 5.83524781e-01 -5.87090306e-01 | 3.72716409e-01 5.83524781e-01 -5.87090306e-01 4 2.22162359e-01 -1.76182725e-01 7.39367115e-01 | 2.22162359e-01 -1.76182725e-01 7.39367115e-01 5 -2.60076155e-03 1.17240725e-01 5.25663855e-01 | -2.60076155e-03 1.17240725e-01 5.25663855e-01 6 -5.92278006e-01 -5.24582780e-01 -6.77940664e-01 | -5.92278006e-01 -5.24582780e-01 -6.77940664e-01 7 3.72716409e-01 5.83524781e-01 -5.87090306e-01 | 3.72716409e-01 5.83524781e-01 -5.87090306e-01 8 2.22162359e-01 -1.76182725e-01 7.39367115e-01 | 2.22162359e-01 -1.76182725e-01 7.39367115e-01 9 -2.60076155e-03 1.17240725e-01 5.25663855e-01 | -2.60076155e-03 1.17240725e-01 5.25663855e-01 10 -5.92278006e-01 -5.24582780e-01 -6.77940664e-01 | -5.92278006e-01 -5.24582780e-01 -6.77940664e-01 11 3.72716409e-01 5.83524781e-01 -5.87090306e-01 | 3.72716409e-01 5.83524781e-01 -5.87090306e-01 12 2.22162359e-01 -1.76182725e-01 7.39367115e-01 | 2.22162359e-01 -1.76182725e-01 7.39367115e-01 13 -2.60076155e-03 1.17240725e-01 5.25663855e-01 | -2.60076155e-03 1.17240725e-01 5.25663855e-01 14 -5.92278006e-01 -5.24582780e-01 -6.77940664e-01 | -5.92278006e-01 -5.24582780e-01 -6.77940664e-01 15 3.72716409e-01 5.83524781e-01 -5.87090306e-01 | 3.72716409e-01 5.83524781e-01 -5.87090306e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TFT (Configuration in file "config-F-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.69976572868 2^p V(r_1,...,r_N) = -4.69976572868 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.47717443e-01 5.48997948e-01 -3.44188824e-01 | -1.47717443e-01 5.48997948e-01 -3.44188824e-01 1 1.16102505e-01 -4.57486632e-01 -8.89113932e-02 | 1.16102505e-01 -4.57486632e-01 -8.89113932e-02 2 2.39205937e-01 5.10638561e-01 2.44678719e-01 | 2.39205937e-01 5.10638561e-01 2.44678719e-01 3 -2.07590998e-01 -6.02149877e-01 1.88421498e-01 | -2.07590998e-01 -6.02149877e-01 1.88421498e-01 4 -1.47717443e-01 5.48997948e-01 -3.44188824e-01 | -1.47717443e-01 5.48997948e-01 -3.44188824e-01 5 1.16102505e-01 -4.57486632e-01 -8.89113932e-02 | 1.16102505e-01 -4.57486632e-01 -8.89113932e-02 6 2.39205937e-01 5.10638561e-01 2.44678719e-01 | 2.39205937e-01 5.10638561e-01 2.44678719e-01 7 -2.07590998e-01 -6.02149877e-01 1.88421498e-01 | -2.07590998e-01 -6.02149877e-01 1.88421498e-01 8 -1.47717443e-01 5.48997948e-01 -3.44188824e-01 | -1.47717443e-01 5.48997948e-01 -3.44188824e-01 9 1.16102505e-01 -4.57486632e-01 -8.89113932e-02 | 1.16102505e-01 -4.57486632e-01 -8.89113932e-02 10 2.39205937e-01 5.10638561e-01 2.44678719e-01 | 2.39205937e-01 5.10638561e-01 2.44678719e-01 11 -2.07590998e-01 -6.02149877e-01 1.88421498e-01 | -2.07590998e-01 -6.02149877e-01 1.88421498e-01 12 -1.47717443e-01 5.48997948e-01 -3.44188824e-01 | -1.47717443e-01 5.48997948e-01 -3.44188824e-01 13 1.16102505e-01 -4.57486632e-01 -8.89113932e-02 | 1.16102505e-01 -4.57486632e-01 -8.89113932e-02 14 2.39205937e-01 5.10638561e-01 2.44678719e-01 | 2.39205937e-01 5.10638561e-01 2.44678719e-01 15 -2.07590998e-01 -6.02149877e-01 1.88421498e-01 | -2.07590998e-01 -6.02149877e-01 1.88421498e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TFF (Configuration in file "config-F-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.84482381973 2^p V(r_1,...,r_N) = -1.84482381973 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.21522417e-01 4.29534277e-01 7.01292779e-01 | 3.21522417e-01 4.29534277e-01 7.01292779e-01 1 -1.86840384e-01 -4.78764788e-01 5.68697726e-01 | -1.86840384e-01 -4.78764788e-01 5.68697726e-01 2 -2.67052846e-01 4.37074279e-01 -7.49129245e-01 | -2.67052846e-01 4.37074279e-01 -7.49129245e-01 3 1.32370814e-01 -3.87843769e-01 -5.20861260e-01 | 1.32370814e-01 -3.87843769e-01 -5.20861260e-01 4 3.21522417e-01 4.29534277e-01 7.01292779e-01 | 3.21522417e-01 4.29534277e-01 7.01292779e-01 5 -1.86840384e-01 -4.78764788e-01 5.68697726e-01 | -1.86840384e-01 -4.78764788e-01 5.68697726e-01 6 -2.67052846e-01 4.37074279e-01 -7.49129245e-01 | -2.67052846e-01 4.37074279e-01 -7.49129245e-01 7 1.32370814e-01 -3.87843769e-01 -5.20861260e-01 | 1.32370814e-01 -3.87843769e-01 -5.20861260e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = FTT (Configuration in file "config-F-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.32701929546 2^p V(r_1,...,r_N) = -4.32701929546 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.18220523e-01 -2.68840552e-01 1.90947570e-01 | 4.18220523e-01 -2.68840552e-01 1.90947570e-01 1 -3.92807852e-01 1.40487469e-01 1.62891443e-01 | -3.92807852e-01 1.40487469e-01 1.62891443e-01 2 -3.94569433e-01 -1.24543737e-01 -2.14370258e-01 | -3.94569433e-01 -1.24543737e-01 -2.14370258e-01 3 3.69156762e-01 2.52896820e-01 -1.39468755e-01 | 3.69156762e-01 2.52896820e-01 -1.39468755e-01 4 4.18220523e-01 -2.68840552e-01 1.90947570e-01 | 4.18220523e-01 -2.68840552e-01 1.90947570e-01 5 -3.92807852e-01 1.40487469e-01 1.62891443e-01 | -3.92807852e-01 1.40487469e-01 1.62891443e-01 6 -3.94569433e-01 -1.24543737e-01 -2.14370258e-01 | -3.94569433e-01 -1.24543737e-01 -2.14370258e-01 7 3.69156762e-01 2.52896820e-01 -1.39468755e-01 | 3.69156762e-01 2.52896820e-01 -1.39468755e-01 8 4.18220523e-01 -2.68840552e-01 1.90947570e-01 | 4.18220523e-01 -2.68840552e-01 1.90947570e-01 9 -3.92807852e-01 1.40487469e-01 1.62891443e-01 | -3.92807852e-01 1.40487469e-01 1.62891443e-01 10 -3.94569433e-01 -1.24543737e-01 -2.14370258e-01 | -3.94569433e-01 -1.24543737e-01 -2.14370258e-01 11 3.69156762e-01 2.52896820e-01 -1.39468755e-01 | 3.69156762e-01 2.52896820e-01 -1.39468755e-01 12 4.18220523e-01 -2.68840552e-01 1.90947570e-01 | 4.18220523e-01 -2.68840552e-01 1.90947570e-01 13 -3.92807852e-01 1.40487469e-01 1.62891443e-01 | -3.92807852e-01 1.40487469e-01 1.62891443e-01 14 -3.94569433e-01 -1.24543737e-01 -2.14370258e-01 | -3.94569433e-01 -1.24543737e-01 -2.14370258e-01 15 3.69156762e-01 2.52896820e-01 -1.39468755e-01 | 3.69156762e-01 2.52896820e-01 -1.39468755e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = FTF (Configuration in file "config-F-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.58858070712 2^p V(r_1,...,r_N) = -1.58858070712 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.73446886e-01 -1.32921544e-01 4.39085667e-01 | 4.73446886e-01 -1.32921544e-01 4.39085667e-01 1 -5.87738730e-01 1.10269534e-01 3.95122227e-01 | -5.87738730e-01 1.10269534e-01 3.95122227e-01 2 -4.30477876e-01 -1.73669408e-01 -3.61634505e-01 | -4.30477876e-01 -1.73669408e-01 -3.61634505e-01 3 5.44769719e-01 1.96321418e-01 -4.72573390e-01 | 5.44769719e-01 1.96321418e-01 -4.72573390e-01 4 4.73446886e-01 -1.32921544e-01 4.39085667e-01 | 4.73446886e-01 -1.32921544e-01 4.39085667e-01 5 -5.87738730e-01 1.10269534e-01 3.95122227e-01 | -5.87738730e-01 1.10269534e-01 3.95122227e-01 6 -4.30477876e-01 -1.73669408e-01 -3.61634505e-01 | -4.30477876e-01 -1.73669408e-01 -3.61634505e-01 7 5.44769719e-01 1.96321418e-01 -4.72573390e-01 | 5.44769719e-01 1.96321418e-01 -4.72573390e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = FFT (Configuration in file "config-F-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.49596306803 2^p V(r_1,...,r_N) = -1.49596306803 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.05249529e-01 2.31990387e-01 7.78516677e-02 | 6.05249529e-01 2.31990387e-01 7.78516677e-02 1 -5.20630733e-01 -3.48203173e-01 6.40242857e-02 | -5.20630733e-01 -3.48203173e-01 6.40242857e-02 2 -3.78120320e-01 5.30574015e-01 -2.38462294e-01 | -3.78120320e-01 5.30574015e-01 -2.38462294e-01 3 2.93501523e-01 -4.14361229e-01 9.65863404e-02 | 2.93501523e-01 -4.14361229e-01 9.65863404e-02 4 6.05249529e-01 2.31990387e-01 7.78516677e-02 | 6.05249529e-01 2.31990387e-01 7.78516677e-02 5 -5.20630733e-01 -3.48203173e-01 6.40242857e-02 | -5.20630733e-01 -3.48203173e-01 6.40242857e-02 6 -3.78120320e-01 5.30574015e-01 -2.38462294e-01 | -3.78120320e-01 5.30574015e-01 -2.38462294e-01 7 2.93501523e-01 -4.14361229e-01 9.65863404e-02 | 2.93501523e-01 -4.14361229e-01 9.65863404e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31774276.0255 2^p V(r_1,...,r_N) = 31774276.0255 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.34888732e+07 -3.73061868e+03 -2.42653966e+07 | -2.34888732e+07 -3.73061868e+03 -2.42653966e+07 1 1.20859686e+07 1.61046783e+07 -1.12670740e+07 | 1.20859686e+07 1.61046783e+07 -1.12670740e+07 2 1.23436307e+07 -1.78605117e+07 3.46448449e+07 | 1.23436307e+07 -1.78605117e+07 3.46448449e+07 3 -9.40726046e+05 1.75956402e+06 8.87625713e+05 | -9.40726046e+05 1.75956402e+06 8.87625713e+05 4 -2.34888732e+07 -3.73061868e+03 -2.42653966e+07 | -2.34888732e+07 -3.73061868e+03 -2.42653966e+07 5 1.20859686e+07 1.61046783e+07 -1.12670740e+07 | 1.20859686e+07 1.61046783e+07 -1.12670740e+07 6 1.23436307e+07 -1.78605117e+07 3.46448449e+07 | 1.23436307e+07 -1.78605117e+07 3.46448449e+07 7 -9.40726046e+05 1.75956402e+06 8.87625713e+05 | -9.40726046e+05 1.75956402e+06 8.87625713e+05 8 -2.34888732e+07 -3.73061868e+03 -2.42653966e+07 | -2.34888732e+07 -3.73061868e+03 -2.42653966e+07 9 1.20859686e+07 1.61046783e+07 -1.12670740e+07 | 1.20859686e+07 1.61046783e+07 -1.12670740e+07 10 1.23436307e+07 -1.78605117e+07 3.46448449e+07 | 1.23436307e+07 -1.78605117e+07 3.46448449e+07 11 -9.40726046e+05 1.75956402e+06 8.87625713e+05 | -9.40726046e+05 1.75956402e+06 8.87625713e+05 12 -2.34888732e+07 -3.73061868e+03 -2.42653966e+07 | -2.34888732e+07 -3.73061868e+03 -2.42653966e+07 13 1.20859686e+07 1.61046783e+07 -1.12670740e+07 | 1.20859686e+07 1.61046783e+07 -1.12670740e+07 14 1.23436307e+07 -1.78605117e+07 3.46448449e+07 | 1.23436307e+07 -1.78605117e+07 3.46448449e+07 15 -9.40726046e+05 1.75956402e+06 8.87625713e+05 | -9.40726046e+05 1.75956402e+06 8.87625713e+05 16 -2.34888732e+07 -3.73061868e+03 -2.42653966e+07 | -2.34888732e+07 -3.73061868e+03 -2.42653966e+07 17 1.20859686e+07 1.61046783e+07 -1.12670740e+07 | 1.20859686e+07 1.61046783e+07 -1.12670740e+07 18 1.23436307e+07 -1.78605117e+07 3.46448449e+07 | 1.23436307e+07 -1.78605117e+07 3.46448449e+07 19 -9.40726046e+05 1.75956402e+06 8.87625713e+05 | -9.40726046e+05 1.75956402e+06 8.87625713e+05 20 -2.34888732e+07 -3.73061868e+03 -2.42653966e+07 | -2.34888732e+07 -3.73061868e+03 -2.42653966e+07 21 1.20859686e+07 1.61046783e+07 -1.12670740e+07 | 1.20859686e+07 1.61046783e+07 -1.12670740e+07 22 1.23436307e+07 -1.78605117e+07 3.46448449e+07 | 1.23436307e+07 -1.78605117e+07 3.46448449e+07 23 -9.40726046e+05 1.75956402e+06 8.87625713e+05 | -9.40726046e+05 1.75956402e+06 8.87625713e+05 24 -2.34888732e+07 -3.73061868e+03 -2.42653966e+07 | -2.34888732e+07 -3.73061868e+03 -2.42653966e+07 25 1.20859686e+07 1.61046783e+07 -1.12670740e+07 | 1.20859686e+07 1.61046783e+07 -1.12670740e+07 26 1.23436307e+07 -1.78605117e+07 3.46448449e+07 | 1.23436307e+07 -1.78605117e+07 3.46448449e+07 27 -9.40726046e+05 1.75956402e+06 8.87625713e+05 | -9.40726046e+05 1.75956402e+06 8.87625713e+05 28 -2.34888732e+07 -3.73061868e+03 -2.42653966e+07 | -2.34888732e+07 -3.73061868e+03 -2.42653966e+07 29 1.20859686e+07 1.61046783e+07 -1.12670740e+07 | 1.20859686e+07 1.61046783e+07 -1.12670740e+07 30 1.23436307e+07 -1.78605117e+07 3.46448449e+07 | 1.23436307e+07 -1.78605117e+07 3.46448449e+07 31 -9.40726046e+05 1.75956402e+06 8.87625713e+05 | -9.40726046e+05 1.75956402e+06 8.87625713e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1612.32253931 2^p V(r_1,...,r_N) = 1612.32253931 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.48913523e+02 7.02639171e+02 -3.07615436e+02 | -1.48913523e+02 7.02639171e+02 -3.07615436e+02 1 2.11284661e+02 -1.34748311e+03 -6.73698754e+02 | 2.11284661e+02 -1.34748311e+03 -6.73698754e+02 2 3.63678213e+02 4.35386419e+02 7.28778512e+02 | 3.63678213e+02 4.35386419e+02 7.28778512e+02 3 -4.26049351e+02 2.09457522e+02 2.52535677e+02 | -4.26049351e+02 2.09457522e+02 2.52535677e+02 4 -1.48913523e+02 7.02639171e+02 -3.07615436e+02 | -1.48913523e+02 7.02639171e+02 -3.07615436e+02 5 2.11284661e+02 -1.34748311e+03 -6.73698754e+02 | 2.11284661e+02 -1.34748311e+03 -6.73698754e+02 6 3.63678213e+02 4.35386419e+02 7.28778512e+02 | 3.63678213e+02 4.35386419e+02 7.28778512e+02 7 -4.26049351e+02 2.09457522e+02 2.52535677e+02 | -4.26049351e+02 2.09457522e+02 2.52535677e+02 8 -1.48913523e+02 7.02639171e+02 -3.07615436e+02 | -1.48913523e+02 7.02639171e+02 -3.07615436e+02 9 2.11284661e+02 -1.34748311e+03 -6.73698754e+02 | 2.11284661e+02 -1.34748311e+03 -6.73698754e+02 10 3.63678213e+02 4.35386419e+02 7.28778512e+02 | 3.63678213e+02 4.35386419e+02 7.28778512e+02 11 -4.26049351e+02 2.09457522e+02 2.52535677e+02 | -4.26049351e+02 2.09457522e+02 2.52535677e+02 12 -1.48913523e+02 7.02639171e+02 -3.07615436e+02 | -1.48913523e+02 7.02639171e+02 -3.07615436e+02 13 2.11284661e+02 -1.34748311e+03 -6.73698754e+02 | 2.11284661e+02 -1.34748311e+03 -6.73698754e+02 14 3.63678213e+02 4.35386419e+02 7.28778512e+02 | 3.63678213e+02 4.35386419e+02 7.28778512e+02 15 -4.26049351e+02 2.09457522e+02 2.52535677e+02 | -4.26049351e+02 2.09457522e+02 2.52535677e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1974.75011355 2^p V(r_1,...,r_N) = 1974.75011355 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.94517542e+02 -8.67694617e+02 1.18155584e+03 | 3.94517542e+02 -8.67694617e+02 1.18155584e+03 1 6.88891560e+02 6.93641174e+02 3.33422835e+02 | 6.88891560e+02 6.93641174e+02 3.33422835e+02 2 -1.10004919e+03 -6.90089612e+02 -8.51824827e+02 | -1.10004919e+03 -6.90089612e+02 -8.51824827e+02 3 1.66400899e+01 8.64143054e+02 -6.63153849e+02 | 1.66400899e+01 8.64143054e+02 -6.63153849e+02 4 3.94517542e+02 -8.67694617e+02 1.18155584e+03 | 3.94517542e+02 -8.67694617e+02 1.18155584e+03 5 6.88891560e+02 6.93641174e+02 3.33422835e+02 | 6.88891560e+02 6.93641174e+02 3.33422835e+02 6 -1.10004919e+03 -6.90089612e+02 -8.51824827e+02 | -1.10004919e+03 -6.90089612e+02 -8.51824827e+02 7 1.66400899e+01 8.64143054e+02 -6.63153849e+02 | 1.66400899e+01 8.64143054e+02 -6.63153849e+02 8 3.94517542e+02 -8.67694617e+02 1.18155584e+03 | 3.94517542e+02 -8.67694617e+02 1.18155584e+03 9 6.88891560e+02 6.93641174e+02 3.33422835e+02 | 6.88891560e+02 6.93641174e+02 3.33422835e+02 10 -1.10004919e+03 -6.90089612e+02 -8.51824827e+02 | -1.10004919e+03 -6.90089612e+02 -8.51824827e+02 11 1.66400899e+01 8.64143054e+02 -6.63153849e+02 | 1.66400899e+01 8.64143054e+02 -6.63153849e+02 12 3.94517542e+02 -8.67694617e+02 1.18155584e+03 | 3.94517542e+02 -8.67694617e+02 1.18155584e+03 13 6.88891560e+02 6.93641174e+02 3.33422835e+02 | 6.88891560e+02 6.93641174e+02 3.33422835e+02 14 -1.10004919e+03 -6.90089612e+02 -8.51824827e+02 | -1.10004919e+03 -6.90089612e+02 -8.51824827e+02 15 1.66400899e+01 8.64143054e+02 -6.63153849e+02 | 1.66400899e+01 8.64143054e+02 -6.63153849e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 470.768460927 2^p V(r_1,...,r_N) = 470.768460927 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.36345796e+02 -1.41692374e+02 -5.58070590e+02 | 3.36345796e+02 -1.41692374e+02 -5.58070590e+02 1 -2.33664199e+02 1.39850080e+02 -3.47371164e+02 | -2.33664199e+02 1.39850080e+02 -3.47371164e+02 2 -5.85186920e+02 -3.91780123e+02 4.89656969e+02 | -5.85186920e+02 -3.91780123e+02 4.89656969e+02 3 4.82505323e+02 3.93622416e+02 4.15784784e+02 | 4.82505323e+02 3.93622416e+02 4.15784784e+02 4 3.36345796e+02 -1.41692374e+02 -5.58070590e+02 | 3.36345796e+02 -1.41692374e+02 -5.58070590e+02 5 -2.33664199e+02 1.39850080e+02 -3.47371164e+02 | -2.33664199e+02 1.39850080e+02 -3.47371164e+02 6 -5.85186920e+02 -3.91780123e+02 4.89656969e+02 | -5.85186920e+02 -3.91780123e+02 4.89656969e+02 7 4.82505323e+02 3.93622416e+02 4.15784784e+02 | 4.82505323e+02 3.93622416e+02 4.15784784e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 740.52718808 2^p V(r_1,...,r_N) = 740.52718808 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.19753987e+02 -2.38849903e+02 3.52101402e+02 | -3.19753987e+02 -2.38849903e+02 3.52101402e+02 1 1.75374977e+02 -1.12623321e+02 2.06854937e+02 | 1.75374977e+02 -1.12623321e+02 2.06854937e+02 2 3.46972664e+02 -3.53402317e+00 -3.85130636e+02 | 3.46972664e+02 -3.53402317e+00 -3.85130636e+02 3 -2.02593654e+02 3.55007247e+02 -1.73825703e+02 | -2.02593654e+02 3.55007247e+02 -1.73825703e+02 4 -3.19753987e+02 -2.38849903e+02 3.52101402e+02 | -3.19753987e+02 -2.38849903e+02 3.52101402e+02 5 1.75374977e+02 -1.12623321e+02 2.06854937e+02 | 1.75374977e+02 -1.12623321e+02 2.06854937e+02 6 3.46972664e+02 -3.53402317e+00 -3.85130636e+02 | 3.46972664e+02 -3.53402317e+00 -3.85130636e+02 7 -2.02593654e+02 3.55007247e+02 -1.73825703e+02 | -2.02593654e+02 3.55007247e+02 -1.73825703e+02 8 -3.19753987e+02 -2.38849903e+02 3.52101402e+02 | -3.19753987e+02 -2.38849903e+02 3.52101402e+02 9 1.75374977e+02 -1.12623321e+02 2.06854937e+02 | 1.75374977e+02 -1.12623321e+02 2.06854937e+02 10 3.46972664e+02 -3.53402317e+00 -3.85130636e+02 | 3.46972664e+02 -3.53402317e+00 -3.85130636e+02 11 -2.02593654e+02 3.55007247e+02 -1.73825703e+02 | -2.02593654e+02 3.55007247e+02 -1.73825703e+02 12 -3.19753987e+02 -2.38849903e+02 3.52101402e+02 | -3.19753987e+02 -2.38849903e+02 3.52101402e+02 13 1.75374977e+02 -1.12623321e+02 2.06854937e+02 | 1.75374977e+02 -1.12623321e+02 2.06854937e+02 14 3.46972664e+02 -3.53402317e+00 -3.85130636e+02 | 3.46972664e+02 -3.53402317e+00 -3.85130636e+02 15 -2.02593654e+02 3.55007247e+02 -1.73825703e+02 | -2.02593654e+02 3.55007247e+02 -1.73825703e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 173.962636208 2^p V(r_1,...,r_N) = 173.962636208 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.37800263e+01 2.04598368e+02 -2.88624304e+02 | -8.37800263e+01 2.04598368e+02 -2.88624304e+02 1 1.64537814e+02 1.79289058e+01 -1.20997485e+02 | 1.64537814e+02 1.79289058e+01 -1.20997485e+02 2 6.53393069e+01 -3.85383418e+01 1.73667348e+02 | 6.53393069e+01 -3.85383418e+01 1.73667348e+02 3 -1.46097094e+02 -1.83988932e+02 2.35954441e+02 | -1.46097094e+02 -1.83988932e+02 2.35954441e+02 4 -8.37800263e+01 2.04598368e+02 -2.88624304e+02 | -8.37800263e+01 2.04598368e+02 -2.88624304e+02 5 1.64537814e+02 1.79289058e+01 -1.20997485e+02 | 1.64537814e+02 1.79289058e+01 -1.20997485e+02 6 6.53393069e+01 -3.85383418e+01 1.73667348e+02 | 6.53393069e+01 -3.85383418e+01 1.73667348e+02 7 -1.46097094e+02 -1.83988932e+02 2.35954441e+02 | -1.46097094e+02 -1.83988932e+02 2.35954441e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 107.414670137 2^p V(r_1,...,r_N) = 107.414670137 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.49515855e+02 -1.11364411e+02 2.18436615e+02 | -2.49515855e+02 -1.11364411e+02 2.18436615e+02 1 5.69645436e+01 2.94744686e+01 8.23261757e+00 | 5.69645436e+01 2.94744686e+01 8.23261757e+00 2 2.46263623e+02 -4.48448760e+01 -1.51580056e+02 | 2.46263623e+02 -4.48448760e+01 -1.51580056e+02 3 -5.37123115e+01 1.26734818e+02 -7.50891770e+01 | -5.37123115e+01 1.26734818e+02 -7.50891770e+01 4 -2.49515855e+02 -1.11364411e+02 2.18436615e+02 | -2.49515855e+02 -1.11364411e+02 2.18436615e+02 5 5.69645436e+01 2.94744686e+01 8.23261757e+00 | 5.69645436e+01 2.94744686e+01 8.23261757e+00 6 2.46263623e+02 -4.48448760e+01 -1.51580056e+02 | 2.46263623e+02 -4.48448760e+01 -1.51580056e+02 7 -5.37123115e+01 1.26734818e+02 -7.50891770e+01 | -5.37123115e+01 1.26734818e+02 -7.50891770e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm, PBC = TTT (Configuration in file "config-Fm-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4267527.87373 2^p V(r_1,...,r_N) = 4267527.87373 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.48672914e+04 -1.08520069e+06 -7.95809800e+05 | -1.48672914e+04 -1.08520069e+06 -7.95809800e+05 1 3.35124885e+05 2.23757875e+05 -3.87015362e+05 | 3.35124885e+05 2.23757875e+05 -3.87015362e+05 2 2.66980075e+06 -1.82527595e+06 1.69587338e+06 | 2.66980075e+06 -1.82527595e+06 1.69587338e+06 3 -2.99005834e+06 2.68671877e+06 -5.13048214e+05 | -2.99005834e+06 2.68671877e+06 -5.13048214e+05 4 -1.48672914e+04 -1.08520069e+06 -7.95809800e+05 | -1.48672914e+04 -1.08520069e+06 -7.95809800e+05 5 3.35124885e+05 2.23757875e+05 -3.87015362e+05 | 3.35124885e+05 2.23757875e+05 -3.87015362e+05 6 2.66980075e+06 -1.82527595e+06 1.69587338e+06 | 2.66980075e+06 -1.82527595e+06 1.69587338e+06 7 -2.99005834e+06 2.68671877e+06 -5.13048214e+05 | -2.99005834e+06 2.68671877e+06 -5.13048214e+05 8 -1.48672914e+04 -1.08520069e+06 -7.95809800e+05 | -1.48672914e+04 -1.08520069e+06 -7.95809800e+05 9 3.35124885e+05 2.23757875e+05 -3.87015362e+05 | 3.35124885e+05 2.23757875e+05 -3.87015362e+05 10 2.66980075e+06 -1.82527595e+06 1.69587338e+06 | 2.66980075e+06 -1.82527595e+06 1.69587338e+06 11 -2.99005834e+06 2.68671877e+06 -5.13048214e+05 | -2.99005834e+06 2.68671877e+06 -5.13048214e+05 12 -1.48672914e+04 -1.08520069e+06 -7.95809800e+05 | -1.48672914e+04 -1.08520069e+06 -7.95809800e+05 13 3.35124885e+05 2.23757875e+05 -3.87015362e+05 | 3.35124885e+05 2.23757875e+05 -3.87015362e+05 14 2.66980075e+06 -1.82527595e+06 1.69587338e+06 | 2.66980075e+06 -1.82527595e+06 1.69587338e+06 15 -2.99005834e+06 2.68671877e+06 -5.13048214e+05 | -2.99005834e+06 2.68671877e+06 -5.13048214e+05 16 -1.48672914e+04 -1.08520069e+06 -7.95809800e+05 | -1.48672914e+04 -1.08520069e+06 -7.95809800e+05 17 3.35124885e+05 2.23757875e+05 -3.87015362e+05 | 3.35124885e+05 2.23757875e+05 -3.87015362e+05 18 2.66980075e+06 -1.82527595e+06 1.69587338e+06 | 2.66980075e+06 -1.82527595e+06 1.69587338e+06 19 -2.99005834e+06 2.68671877e+06 -5.13048214e+05 | -2.99005834e+06 2.68671877e+06 -5.13048214e+05 20 -1.48672914e+04 -1.08520069e+06 -7.95809800e+05 | -1.48672914e+04 -1.08520069e+06 -7.95809800e+05 21 3.35124885e+05 2.23757875e+05 -3.87015362e+05 | 3.35124885e+05 2.23757875e+05 -3.87015362e+05 22 2.66980075e+06 -1.82527595e+06 1.69587338e+06 | 2.66980075e+06 -1.82527595e+06 1.69587338e+06 23 -2.99005834e+06 2.68671877e+06 -5.13048214e+05 | -2.99005834e+06 2.68671877e+06 -5.13048214e+05 24 -1.48672914e+04 -1.08520069e+06 -7.95809800e+05 | -1.48672914e+04 -1.08520069e+06 -7.95809800e+05 25 3.35124885e+05 2.23757875e+05 -3.87015362e+05 | 3.35124885e+05 2.23757875e+05 -3.87015362e+05 26 2.66980075e+06 -1.82527595e+06 1.69587338e+06 | 2.66980075e+06 -1.82527595e+06 1.69587338e+06 27 -2.99005834e+06 2.68671877e+06 -5.13048214e+05 | -2.99005834e+06 2.68671877e+06 -5.13048214e+05 28 -1.48672914e+04 -1.08520069e+06 -7.95809800e+05 | -1.48672914e+04 -1.08520069e+06 -7.95809800e+05 29 3.35124885e+05 2.23757875e+05 -3.87015362e+05 | 3.35124885e+05 2.23757875e+05 -3.87015362e+05 30 2.66980075e+06 -1.82527595e+06 1.69587338e+06 | 2.66980075e+06 -1.82527595e+06 1.69587338e+06 31 -2.99005834e+06 2.68671877e+06 -5.13048214e+05 | -2.99005834e+06 2.68671877e+06 -5.13048214e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm, PBC = TTF (Configuration in file "config-Fm-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 87024.1350511 2^p V(r_1,...,r_N) = 87024.1350511 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.11549951e+04 -4.92518776e+04 -4.67075278e+04 | 1.11549951e+04 -4.92518776e+04 -4.67075278e+04 1 -1.36329538e+04 4.73315853e+04 -4.71180949e+04 | -1.36329538e+04 4.73315853e+04 -4.71180949e+04 2 -3.85324664e+03 -4.08028861e+04 4.34924023e+04 | -3.85324664e+03 -4.08028861e+04 4.34924023e+04 3 6.33120533e+03 4.27231784e+04 5.03332204e+04 | 6.33120533e+03 4.27231784e+04 5.03332204e+04 4 1.11549951e+04 -4.92518776e+04 -4.67075278e+04 | 1.11549951e+04 -4.92518776e+04 -4.67075278e+04 5 -1.36329538e+04 4.73315853e+04 -4.71180949e+04 | -1.36329538e+04 4.73315853e+04 -4.71180949e+04 6 -3.85324664e+03 -4.08028861e+04 4.34924023e+04 | -3.85324664e+03 -4.08028861e+04 4.34924023e+04 7 6.33120533e+03 4.27231784e+04 5.03332204e+04 | 6.33120533e+03 4.27231784e+04 5.03332204e+04 8 1.11549951e+04 -4.92518776e+04 -4.67075278e+04 | 1.11549951e+04 -4.92518776e+04 -4.67075278e+04 9 -1.36329538e+04 4.73315853e+04 -4.71180949e+04 | -1.36329538e+04 4.73315853e+04 -4.71180949e+04 10 -3.85324664e+03 -4.08028861e+04 4.34924023e+04 | -3.85324664e+03 -4.08028861e+04 4.34924023e+04 11 6.33120533e+03 4.27231784e+04 5.03332204e+04 | 6.33120533e+03 4.27231784e+04 5.03332204e+04 12 1.11549951e+04 -4.92518776e+04 -4.67075278e+04 | 1.11549951e+04 -4.92518776e+04 -4.67075278e+04 13 -1.36329538e+04 4.73315853e+04 -4.71180949e+04 | -1.36329538e+04 4.73315853e+04 -4.71180949e+04 14 -3.85324664e+03 -4.08028861e+04 4.34924023e+04 | -3.85324664e+03 -4.08028861e+04 4.34924023e+04 15 6.33120533e+03 4.27231784e+04 5.03332204e+04 | 6.33120533e+03 4.27231784e+04 5.03332204e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm, PBC = TFT (Configuration in file "config-Fm-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 36152.748699 2^p V(r_1,...,r_N) = 36152.748699 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.79503093e+03 -1.03372679e+04 -1.11890451e+04 | -7.79503093e+03 -1.03372679e+04 -1.11890451e+04 1 1.83405054e+03 1.15006571e+04 -1.17452669e+04 | 1.83405054e+03 1.15006571e+04 -1.17452669e+04 2 -3.75768961e+02 -1.72715246e+04 1.53513835e+04 | -3.75768961e+02 -1.72715246e+04 1.53513835e+04 3 6.33674934e+03 1.61081354e+04 7.58292850e+03 | 6.33674934e+03 1.61081354e+04 7.58292850e+03 4 -7.79503093e+03 -1.03372679e+04 -1.11890451e+04 | -7.79503093e+03 -1.03372679e+04 -1.11890451e+04 5 1.83405054e+03 1.15006571e+04 -1.17452669e+04 | 1.83405054e+03 1.15006571e+04 -1.17452669e+04 6 -3.75768961e+02 -1.72715246e+04 1.53513835e+04 | -3.75768961e+02 -1.72715246e+04 1.53513835e+04 7 6.33674934e+03 1.61081354e+04 7.58292850e+03 | 6.33674934e+03 1.61081354e+04 7.58292850e+03 8 -7.79503093e+03 -1.03372679e+04 -1.11890451e+04 | -7.79503093e+03 -1.03372679e+04 -1.11890451e+04 9 1.83405054e+03 1.15006571e+04 -1.17452669e+04 | 1.83405054e+03 1.15006571e+04 -1.17452669e+04 10 -3.75768961e+02 -1.72715246e+04 1.53513835e+04 | -3.75768961e+02 -1.72715246e+04 1.53513835e+04 11 6.33674934e+03 1.61081354e+04 7.58292850e+03 | 6.33674934e+03 1.61081354e+04 7.58292850e+03 12 -7.79503093e+03 -1.03372679e+04 -1.11890451e+04 | -7.79503093e+03 -1.03372679e+04 -1.11890451e+04 13 1.83405054e+03 1.15006571e+04 -1.17452669e+04 | 1.83405054e+03 1.15006571e+04 -1.17452669e+04 14 -3.75768961e+02 -1.72715246e+04 1.53513835e+04 | -3.75768961e+02 -1.72715246e+04 1.53513835e+04 15 6.33674934e+03 1.61081354e+04 7.58292850e+03 | 6.33674934e+03 1.61081354e+04 7.58292850e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm, PBC = TFF (Configuration in file "config-Fm-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3734.31936674 2^p V(r_1,...,r_N) = 3734.31936674 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.19519358e+03 -4.41433673e+03 -2.32680413e+03 | -2.19519358e+03 -4.41433673e+03 -2.32680413e+03 1 2.44955372e+03 3.27265089e+03 -2.03721065e+03 | 2.44955372e+03 3.27265089e+03 -2.03721065e+03 2 8.12048569e+02 -1.21685958e+03 1.30595982e+03 | 8.12048569e+02 -1.21685958e+03 1.30595982e+03 3 -1.06640871e+03 2.35854541e+03 3.05805496e+03 | -1.06640871e+03 2.35854541e+03 3.05805496e+03 4 -2.19519358e+03 -4.41433673e+03 -2.32680413e+03 | -2.19519358e+03 -4.41433673e+03 -2.32680413e+03 5 2.44955372e+03 3.27265089e+03 -2.03721065e+03 | 2.44955372e+03 3.27265089e+03 -2.03721065e+03 6 8.12048569e+02 -1.21685958e+03 1.30595982e+03 | 8.12048569e+02 -1.21685958e+03 1.30595982e+03 7 -1.06640871e+03 2.35854541e+03 3.05805496e+03 | -1.06640871e+03 2.35854541e+03 3.05805496e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm, PBC = FTT (Configuration in file "config-Fm-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 56772.8456953 2^p V(r_1,...,r_N) = 56772.8456953 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.65000904e+04 -3.41391189e+04 2.60469645e+03 | -3.65000904e+04 -3.41391189e+04 2.60469645e+03 1 3.63862088e+04 3.16524173e+04 -1.24502171e+03 | 3.63862088e+04 3.16524173e+04 -1.24502171e+03 2 2.01296095e+04 -1.54642835e+04 -6.55599942e+03 | 2.01296095e+04 -1.54642835e+04 -6.55599942e+03 3 -2.00157278e+04 1.79509851e+04 5.19632468e+03 | -2.00157278e+04 1.79509851e+04 5.19632468e+03 4 -3.65000904e+04 -3.41391189e+04 2.60469645e+03 | -3.65000904e+04 -3.41391189e+04 2.60469645e+03 5 3.63862088e+04 3.16524173e+04 -1.24502171e+03 | 3.63862088e+04 3.16524173e+04 -1.24502171e+03 6 2.01296095e+04 -1.54642835e+04 -6.55599942e+03 | 2.01296095e+04 -1.54642835e+04 -6.55599942e+03 7 -2.00157278e+04 1.79509851e+04 5.19632468e+03 | -2.00157278e+04 1.79509851e+04 5.19632468e+03 8 -3.65000904e+04 -3.41391189e+04 2.60469645e+03 | -3.65000904e+04 -3.41391189e+04 2.60469645e+03 9 3.63862088e+04 3.16524173e+04 -1.24502171e+03 | 3.63862088e+04 3.16524173e+04 -1.24502171e+03 10 2.01296095e+04 -1.54642835e+04 -6.55599942e+03 | 2.01296095e+04 -1.54642835e+04 -6.55599942e+03 11 -2.00157278e+04 1.79509851e+04 5.19632468e+03 | -2.00157278e+04 1.79509851e+04 5.19632468e+03 12 -3.65000904e+04 -3.41391189e+04 2.60469645e+03 | -3.65000904e+04 -3.41391189e+04 2.60469645e+03 13 3.63862088e+04 3.16524173e+04 -1.24502171e+03 | 3.63862088e+04 3.16524173e+04 -1.24502171e+03 14 2.01296095e+04 -1.54642835e+04 -6.55599942e+03 | 2.01296095e+04 -1.54642835e+04 -6.55599942e+03 15 -2.00157278e+04 1.79509851e+04 5.19632468e+03 | -2.00157278e+04 1.79509851e+04 5.19632468e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm, PBC = FTF (Configuration in file "config-Fm-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 58134.6419739 2^p V(r_1,...,r_N) = 58134.6419739 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.43809015e+04 -1.67397494e+05 -1.65172676e+05 | 2.43809015e+04 -1.67397494e+05 -1.65172676e+05 1 4.50996563e+03 7.64126379e+02 -4.52858301e+03 | 4.50996563e+03 7.64126379e+02 -4.52858301e+03 2 2.60540497e+03 1.24134474e+03 4.49523079e+03 | 2.60540497e+03 1.24134474e+03 4.49523079e+03 3 -3.14962721e+04 1.65392023e+05 1.65206028e+05 | -3.14962721e+04 1.65392023e+05 1.65206028e+05 4 2.43809015e+04 -1.67397494e+05 -1.65172676e+05 | 2.43809015e+04 -1.67397494e+05 -1.65172676e+05 5 4.50996563e+03 7.64126379e+02 -4.52858301e+03 | 4.50996563e+03 7.64126379e+02 -4.52858301e+03 6 2.60540497e+03 1.24134474e+03 4.49523079e+03 | 2.60540497e+03 1.24134474e+03 4.49523079e+03 7 -3.14962721e+04 1.65392023e+05 1.65206028e+05 | -3.14962721e+04 1.65392023e+05 1.65206028e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm, PBC = FFT (Configuration in file "config-Fm-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8771.02163997 2^p V(r_1,...,r_N) = 8771.02163997 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.31225868e+03 -1.52410424e+03 -6.04979421e+03 | -7.31225868e+03 -1.52410424e+03 -6.04979421e+03 1 1.19756145e+04 2.13160673e+03 -1.10142799e+04 | 1.19756145e+04 2.13160673e+03 -1.10142799e+04 2 6.66998230e+03 -2.22950633e+03 5.46058572e+03 | 6.66998230e+03 -2.22950633e+03 5.46058572e+03 3 -1.13333382e+04 1.62200384e+03 1.16034883e+04 | -1.13333382e+04 1.62200384e+03 1.16034883e+04 4 -7.31225868e+03 -1.52410424e+03 -6.04979421e+03 | -7.31225868e+03 -1.52410424e+03 -6.04979421e+03 5 1.19756145e+04 2.13160673e+03 -1.10142799e+04 | 1.19756145e+04 2.13160673e+03 -1.10142799e+04 6 6.66998230e+03 -2.22950633e+03 5.46058572e+03 | 6.66998230e+03 -2.22950633e+03 5.46058572e+03 7 -1.13333382e+04 1.62200384e+03 1.16034883e+04 | -1.13333382e+04 1.62200384e+03 1.16034883e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr, PBC = TTT (Configuration in file "config-Fr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13067294796.8 2^p V(r_1,...,r_N) = 13067294796.8 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.17180017e+09 -2.47811034e+09 -5.32436478e+08 | -2.17180017e+09 -2.47811034e+09 -5.32436478e+08 1 6.18072193e+09 4.78544007e+09 -9.59567314e+09 | 6.18072193e+09 4.78544007e+09 -9.59567314e+09 2 3.24464963e+09 -6.17906940e+09 6.84056280e+09 | 3.24464963e+09 -6.17906940e+09 6.84056280e+09 3 -7.25357140e+09 3.87173967e+09 3.28754682e+09 | -7.25357140e+09 3.87173967e+09 3.28754682e+09 4 -2.17180017e+09 -2.47811034e+09 -5.32436478e+08 | -2.17180017e+09 -2.47811034e+09 -5.32436478e+08 5 6.18072193e+09 4.78544007e+09 -9.59567314e+09 | 6.18072193e+09 4.78544007e+09 -9.59567314e+09 6 3.24464963e+09 -6.17906940e+09 6.84056280e+09 | 3.24464963e+09 -6.17906940e+09 6.84056280e+09 7 -7.25357140e+09 3.87173967e+09 3.28754682e+09 | -7.25357140e+09 3.87173967e+09 3.28754682e+09 8 -2.17180017e+09 -2.47811034e+09 -5.32436478e+08 | -2.17180017e+09 -2.47811034e+09 -5.32436478e+08 9 6.18072193e+09 4.78544007e+09 -9.59567314e+09 | 6.18072193e+09 4.78544007e+09 -9.59567314e+09 10 3.24464963e+09 -6.17906940e+09 6.84056280e+09 | 3.24464963e+09 -6.17906940e+09 6.84056280e+09 11 -7.25357140e+09 3.87173967e+09 3.28754682e+09 | -7.25357140e+09 3.87173967e+09 3.28754682e+09 12 -2.17180017e+09 -2.47811034e+09 -5.32436478e+08 | -2.17180017e+09 -2.47811034e+09 -5.32436478e+08 13 6.18072193e+09 4.78544007e+09 -9.59567314e+09 | 6.18072193e+09 4.78544007e+09 -9.59567314e+09 14 3.24464963e+09 -6.17906940e+09 6.84056280e+09 | 3.24464963e+09 -6.17906940e+09 6.84056280e+09 15 -7.25357140e+09 3.87173967e+09 3.28754682e+09 | -7.25357140e+09 3.87173967e+09 3.28754682e+09 16 -2.17180017e+09 -2.47811034e+09 -5.32436478e+08 | -2.17180017e+09 -2.47811034e+09 -5.32436478e+08 17 6.18072193e+09 4.78544007e+09 -9.59567314e+09 | 6.18072193e+09 4.78544007e+09 -9.59567314e+09 18 3.24464963e+09 -6.17906940e+09 6.84056280e+09 | 3.24464963e+09 -6.17906940e+09 6.84056280e+09 19 -7.25357140e+09 3.87173967e+09 3.28754682e+09 | -7.25357140e+09 3.87173967e+09 3.28754682e+09 20 -2.17180017e+09 -2.47811034e+09 -5.32436478e+08 | -2.17180017e+09 -2.47811034e+09 -5.32436478e+08 21 6.18072193e+09 4.78544007e+09 -9.59567314e+09 | 6.18072193e+09 4.78544007e+09 -9.59567314e+09 22 3.24464963e+09 -6.17906940e+09 6.84056280e+09 | 3.24464963e+09 -6.17906940e+09 6.84056280e+09 23 -7.25357140e+09 3.87173967e+09 3.28754682e+09 | -7.25357140e+09 3.87173967e+09 3.28754682e+09 24 -2.17180017e+09 -2.47811034e+09 -5.32436478e+08 | -2.17180017e+09 -2.47811034e+09 -5.32436478e+08 25 6.18072193e+09 4.78544007e+09 -9.59567314e+09 | 6.18072193e+09 4.78544007e+09 -9.59567314e+09 26 3.24464963e+09 -6.17906940e+09 6.84056280e+09 | 3.24464963e+09 -6.17906940e+09 6.84056280e+09 27 -7.25357140e+09 3.87173967e+09 3.28754682e+09 | -7.25357140e+09 3.87173967e+09 3.28754682e+09 28 -2.17180017e+09 -2.47811034e+09 -5.32436478e+08 | -2.17180017e+09 -2.47811034e+09 -5.32436478e+08 29 6.18072193e+09 4.78544007e+09 -9.59567314e+09 | 6.18072193e+09 4.78544007e+09 -9.59567314e+09 30 3.24464963e+09 -6.17906940e+09 6.84056280e+09 | 3.24464963e+09 -6.17906940e+09 6.84056280e+09 31 -7.25357140e+09 3.87173967e+09 3.28754682e+09 | -7.25357140e+09 3.87173967e+09 3.28754682e+09 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr, PBC = TTF (Configuration in file "config-Fr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9053072.83946 2^p V(r_1,...,r_N) = 9053072.83946 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.79846774e+06 -3.88661798e+06 -5.40054986e+06 | 6.79846774e+06 -3.88661798e+06 -5.40054986e+06 1 -3.10873681e+06 5.58635857e+06 -2.50979457e+06 | -3.10873681e+06 5.58635857e+06 -2.50979457e+06 2 -3.19113716e+06 -1.87597626e+06 6.78285749e+06 | -3.19113716e+06 -1.87597626e+06 6.78285749e+06 3 -4.98593771e+05 1.76235670e+05 1.12748694e+06 | -4.98593771e+05 1.76235670e+05 1.12748694e+06 4 6.79846774e+06 -3.88661798e+06 -5.40054986e+06 | 6.79846774e+06 -3.88661798e+06 -5.40054986e+06 5 -3.10873681e+06 5.58635857e+06 -2.50979457e+06 | -3.10873681e+06 5.58635857e+06 -2.50979457e+06 6 -3.19113716e+06 -1.87597626e+06 6.78285749e+06 | -3.19113716e+06 -1.87597626e+06 6.78285749e+06 7 -4.98593771e+05 1.76235670e+05 1.12748694e+06 | -4.98593771e+05 1.76235670e+05 1.12748694e+06 8 6.79846774e+06 -3.88661798e+06 -5.40054986e+06 | 6.79846774e+06 -3.88661798e+06 -5.40054986e+06 9 -3.10873681e+06 5.58635857e+06 -2.50979457e+06 | -3.10873681e+06 5.58635857e+06 -2.50979457e+06 10 -3.19113716e+06 -1.87597626e+06 6.78285749e+06 | -3.19113716e+06 -1.87597626e+06 6.78285749e+06 11 -4.98593771e+05 1.76235670e+05 1.12748694e+06 | -4.98593771e+05 1.76235670e+05 1.12748694e+06 12 6.79846774e+06 -3.88661798e+06 -5.40054986e+06 | 6.79846774e+06 -3.88661798e+06 -5.40054986e+06 13 -3.10873681e+06 5.58635857e+06 -2.50979457e+06 | -3.10873681e+06 5.58635857e+06 -2.50979457e+06 14 -3.19113716e+06 -1.87597626e+06 6.78285749e+06 | -3.19113716e+06 -1.87597626e+06 6.78285749e+06 15 -4.98593771e+05 1.76235670e+05 1.12748694e+06 | -4.98593771e+05 1.76235670e+05 1.12748694e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr, PBC = TFT (Configuration in file "config-Fr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2404074.36701 2^p V(r_1,...,r_N) = 2404074.36701 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.82527830e+05 -8.21606588e+05 -4.28277491e+05 | -1.82527830e+05 -8.21606588e+05 -4.28277491e+05 1 1.20379032e+06 8.89028213e+05 4.67571999e+05 | 1.20379032e+06 8.89028213e+05 4.67571999e+05 2 -3.84308246e+05 -3.86060105e+05 5.67365424e+05 | -3.84308246e+05 -3.86060105e+05 5.67365424e+05 3 -6.36954244e+05 3.18638480e+05 -6.06659932e+05 | -6.36954244e+05 3.18638480e+05 -6.06659932e+05 4 -1.82527830e+05 -8.21606588e+05 -4.28277491e+05 | -1.82527830e+05 -8.21606588e+05 -4.28277491e+05 5 1.20379032e+06 8.89028213e+05 4.67571999e+05 | 1.20379032e+06 8.89028213e+05 4.67571999e+05 6 -3.84308246e+05 -3.86060105e+05 5.67365424e+05 | -3.84308246e+05 -3.86060105e+05 5.67365424e+05 7 -6.36954244e+05 3.18638480e+05 -6.06659932e+05 | -6.36954244e+05 3.18638480e+05 -6.06659932e+05 8 -1.82527830e+05 -8.21606588e+05 -4.28277491e+05 | -1.82527830e+05 -8.21606588e+05 -4.28277491e+05 9 1.20379032e+06 8.89028213e+05 4.67571999e+05 | 1.20379032e+06 8.89028213e+05 4.67571999e+05 10 -3.84308246e+05 -3.86060105e+05 5.67365424e+05 | -3.84308246e+05 -3.86060105e+05 5.67365424e+05 11 -6.36954244e+05 3.18638480e+05 -6.06659932e+05 | -6.36954244e+05 3.18638480e+05 -6.06659932e+05 12 -1.82527830e+05 -8.21606588e+05 -4.28277491e+05 | -1.82527830e+05 -8.21606588e+05 -4.28277491e+05 13 1.20379032e+06 8.89028213e+05 4.67571999e+05 | 1.20379032e+06 8.89028213e+05 4.67571999e+05 14 -3.84308246e+05 -3.86060105e+05 5.67365424e+05 | -3.84308246e+05 -3.86060105e+05 5.67365424e+05 15 -6.36954244e+05 3.18638480e+05 -6.06659932e+05 | -6.36954244e+05 3.18638480e+05 -6.06659932e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr, PBC = TFF (Configuration in file "config-Fr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 621042.411156 2^p V(r_1,...,r_N) = 621042.411156 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.94005779e+04 -5.16015142e+05 -3.35086041e+05 | -8.94005779e+04 -5.16015142e+05 -3.35086041e+05 1 1.24228392e+05 1.92496599e+05 -3.35305147e+05 | 1.24228392e+05 1.92496599e+05 -3.35305147e+05 2 3.01697630e+05 -4.20555923e+05 3.84749488e+05 | 3.01697630e+05 -4.20555923e+05 3.84749488e+05 3 -3.36525444e+05 7.44074466e+05 2.85641701e+05 | -3.36525444e+05 7.44074466e+05 2.85641701e+05 4 -8.94005779e+04 -5.16015142e+05 -3.35086041e+05 | -8.94005779e+04 -5.16015142e+05 -3.35086041e+05 5 1.24228392e+05 1.92496599e+05 -3.35305147e+05 | 1.24228392e+05 1.92496599e+05 -3.35305147e+05 6 3.01697630e+05 -4.20555923e+05 3.84749488e+05 | 3.01697630e+05 -4.20555923e+05 3.84749488e+05 7 -3.36525444e+05 7.44074466e+05 2.85641701e+05 | -3.36525444e+05 7.44074466e+05 2.85641701e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr, PBC = FTT (Configuration in file "config-Fr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3829850.16644 2^p V(r_1,...,r_N) = 3829850.16644 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.59747109e+05 1.53912749e+06 -1.06843400e+06 | -3.59747109e+05 1.53912749e+06 -1.06843400e+06 1 2.65031476e+05 -1.21215976e+06 1.34625305e+06 | 2.65031476e+05 -1.21215976e+06 1.34625305e+06 2 6.91244183e+05 1.26157155e+06 -1.60600047e+06 | 6.91244183e+05 1.26157155e+06 -1.60600047e+06 3 -5.96528550e+05 -1.58853928e+06 1.32818142e+06 | -5.96528550e+05 -1.58853928e+06 1.32818142e+06 4 -3.59747109e+05 1.53912749e+06 -1.06843400e+06 | -3.59747109e+05 1.53912749e+06 -1.06843400e+06 5 2.65031476e+05 -1.21215976e+06 1.34625305e+06 | 2.65031476e+05 -1.21215976e+06 1.34625305e+06 6 6.91244183e+05 1.26157155e+06 -1.60600047e+06 | 6.91244183e+05 1.26157155e+06 -1.60600047e+06 7 -5.96528550e+05 -1.58853928e+06 1.32818142e+06 | -5.96528550e+05 -1.58853928e+06 1.32818142e+06 8 -3.59747109e+05 1.53912749e+06 -1.06843400e+06 | -3.59747109e+05 1.53912749e+06 -1.06843400e+06 9 2.65031476e+05 -1.21215976e+06 1.34625305e+06 | 2.65031476e+05 -1.21215976e+06 1.34625305e+06 10 6.91244183e+05 1.26157155e+06 -1.60600047e+06 | 6.91244183e+05 1.26157155e+06 -1.60600047e+06 11 -5.96528550e+05 -1.58853928e+06 1.32818142e+06 | -5.96528550e+05 -1.58853928e+06 1.32818142e+06 12 -3.59747109e+05 1.53912749e+06 -1.06843400e+06 | -3.59747109e+05 1.53912749e+06 -1.06843400e+06 13 2.65031476e+05 -1.21215976e+06 1.34625305e+06 | 2.65031476e+05 -1.21215976e+06 1.34625305e+06 14 6.91244183e+05 1.26157155e+06 -1.60600047e+06 | 6.91244183e+05 1.26157155e+06 -1.60600047e+06 15 -5.96528550e+05 -1.58853928e+06 1.32818142e+06 | -5.96528550e+05 -1.58853928e+06 1.32818142e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr, PBC = FTF (Configuration in file "config-Fr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1335117.22269 2^p V(r_1,...,r_N) = 1335117.22269 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.73621749e+06 5.30299502e+05 -1.29414759e+06 | -1.73621749e+06 5.30299502e+05 -1.29414759e+06 1 7.65233323e+05 -4.22524434e+05 -3.19882947e+05 | 7.65233323e+05 -4.22524434e+05 -3.19882947e+05 2 1.86874880e+06 6.06244697e+05 1.22184935e+06 | 1.86874880e+06 6.06244697e+05 1.22184935e+06 3 -8.97764640e+05 -7.14019764e+05 3.92181187e+05 | -8.97764640e+05 -7.14019764e+05 3.92181187e+05 4 -1.73621749e+06 5.30299502e+05 -1.29414759e+06 | -1.73621749e+06 5.30299502e+05 -1.29414759e+06 5 7.65233323e+05 -4.22524434e+05 -3.19882947e+05 | 7.65233323e+05 -4.22524434e+05 -3.19882947e+05 6 1.86874880e+06 6.06244697e+05 1.22184935e+06 | 1.86874880e+06 6.06244697e+05 1.22184935e+06 7 -8.97764640e+05 -7.14019764e+05 3.92181187e+05 | -8.97764640e+05 -7.14019764e+05 3.92181187e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr, PBC = FFT (Configuration in file "config-Fr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 403195.450994 2^p V(r_1,...,r_N) = 403195.450994 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.63830802e+05 -2.63740175e+05 -2.96806694e+05 | -2.63830802e+05 -2.63740175e+05 -2.96806694e+05 1 2.85571253e+05 1.27002601e+05 -1.84665923e+05 | 2.85571253e+05 1.27002601e+05 -1.84665923e+05 2 2.67707434e+05 -1.16763355e+05 1.64873520e+05 | 2.67707434e+05 -1.16763355e+05 1.64873520e+05 3 -2.89447886e+05 2.53500930e+05 3.16599097e+05 | -2.89447886e+05 2.53500930e+05 3.16599097e+05 4 -2.63830802e+05 -2.63740175e+05 -2.96806694e+05 | -2.63830802e+05 -2.63740175e+05 -2.96806694e+05 5 2.85571253e+05 1.27002601e+05 -1.84665923e+05 | 2.85571253e+05 1.27002601e+05 -1.84665923e+05 6 2.67707434e+05 -1.16763355e+05 1.64873520e+05 | 2.67707434e+05 -1.16763355e+05 1.64873520e+05 7 -2.89447886e+05 2.53500930e+05 3.16599097e+05 | -2.89447886e+05 2.53500930e+05 3.16599097e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTT (Configuration in file "config-Ga-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 46752110.3658 2^p V(r_1,...,r_N) = 46752110.3658 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.87422286e+07 -3.27923932e+07 -1.86042413e+07 | -1.87422286e+07 -3.27923932e+07 -1.86042413e+07 1 3.68440763e+07 2.02592420e+07 -2.13461886e+07 | 3.68440763e+07 2.02592420e+07 -2.13461886e+07 2 2.86394039e+06 -2.58815080e+06 1.50752589e+06 | 2.86394039e+06 -2.58815080e+06 1.50752589e+06 3 -2.09657880e+07 1.51213020e+07 3.84429041e+07 | -2.09657880e+07 1.51213020e+07 3.84429041e+07 4 -1.87422286e+07 -3.27923932e+07 -1.86042413e+07 | -1.87422286e+07 -3.27923932e+07 -1.86042413e+07 5 3.68440763e+07 2.02592420e+07 -2.13461886e+07 | 3.68440763e+07 2.02592420e+07 -2.13461886e+07 6 2.86394039e+06 -2.58815080e+06 1.50752589e+06 | 2.86394039e+06 -2.58815080e+06 1.50752589e+06 7 -2.09657880e+07 1.51213020e+07 3.84429041e+07 | -2.09657880e+07 1.51213020e+07 3.84429041e+07 8 -1.87422286e+07 -3.27923932e+07 -1.86042413e+07 | -1.87422286e+07 -3.27923932e+07 -1.86042413e+07 9 3.68440763e+07 2.02592420e+07 -2.13461886e+07 | 3.68440763e+07 2.02592420e+07 -2.13461886e+07 10 2.86394039e+06 -2.58815080e+06 1.50752589e+06 | 2.86394039e+06 -2.58815080e+06 1.50752589e+06 11 -2.09657880e+07 1.51213020e+07 3.84429041e+07 | -2.09657880e+07 1.51213020e+07 3.84429041e+07 12 -1.87422286e+07 -3.27923932e+07 -1.86042413e+07 | -1.87422286e+07 -3.27923932e+07 -1.86042413e+07 13 3.68440763e+07 2.02592420e+07 -2.13461886e+07 | 3.68440763e+07 2.02592420e+07 -2.13461886e+07 14 2.86394039e+06 -2.58815080e+06 1.50752589e+06 | 2.86394039e+06 -2.58815080e+06 1.50752589e+06 15 -2.09657880e+07 1.51213020e+07 3.84429041e+07 | -2.09657880e+07 1.51213020e+07 3.84429041e+07 16 -1.87422286e+07 -3.27923932e+07 -1.86042413e+07 | -1.87422286e+07 -3.27923932e+07 -1.86042413e+07 17 3.68440763e+07 2.02592420e+07 -2.13461886e+07 | 3.68440763e+07 2.02592420e+07 -2.13461886e+07 18 2.86394039e+06 -2.58815080e+06 1.50752589e+06 | 2.86394039e+06 -2.58815080e+06 1.50752589e+06 19 -2.09657880e+07 1.51213020e+07 3.84429041e+07 | -2.09657880e+07 1.51213020e+07 3.84429041e+07 20 -1.87422286e+07 -3.27923932e+07 -1.86042413e+07 | -1.87422286e+07 -3.27923932e+07 -1.86042413e+07 21 3.68440763e+07 2.02592420e+07 -2.13461886e+07 | 3.68440763e+07 2.02592420e+07 -2.13461886e+07 22 2.86394039e+06 -2.58815080e+06 1.50752589e+06 | 2.86394039e+06 -2.58815080e+06 1.50752589e+06 23 -2.09657880e+07 1.51213020e+07 3.84429041e+07 | -2.09657880e+07 1.51213020e+07 3.84429041e+07 24 -1.87422286e+07 -3.27923932e+07 -1.86042413e+07 | -1.87422286e+07 -3.27923932e+07 -1.86042413e+07 25 3.68440763e+07 2.02592420e+07 -2.13461886e+07 | 3.68440763e+07 2.02592420e+07 -2.13461886e+07 26 2.86394039e+06 -2.58815080e+06 1.50752589e+06 | 2.86394039e+06 -2.58815080e+06 1.50752589e+06 27 -2.09657880e+07 1.51213020e+07 3.84429041e+07 | -2.09657880e+07 1.51213020e+07 3.84429041e+07 28 -1.87422286e+07 -3.27923932e+07 -1.86042413e+07 | -1.87422286e+07 -3.27923932e+07 -1.86042413e+07 29 3.68440763e+07 2.02592420e+07 -2.13461886e+07 | 3.68440763e+07 2.02592420e+07 -2.13461886e+07 30 2.86394039e+06 -2.58815080e+06 1.50752589e+06 | 2.86394039e+06 -2.58815080e+06 1.50752589e+06 31 -2.09657880e+07 1.51213020e+07 3.84429041e+07 | -2.09657880e+07 1.51213020e+07 3.84429041e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTF (Configuration in file "config-Ga-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 501.500092047 2^p V(r_1,...,r_N) = 501.500092047 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.01948609e+02 -3.18862829e+02 -2.64651102e+02 | -1.01948609e+02 -3.18862829e+02 -2.64651102e+02 1 1.19562460e+02 1.02280148e+02 -7.13990160e+01 | 1.19562460e+02 1.02280148e+02 -7.13990160e+01 2 6.44543058e+01 -3.09424778e+02 8.67829309e+01 | 6.44543058e+01 -3.09424778e+02 8.67829309e+01 3 -8.20681575e+01 5.26007460e+02 2.49267187e+02 | -8.20681575e+01 5.26007460e+02 2.49267187e+02 4 -1.01948609e+02 -3.18862829e+02 -2.64651102e+02 | -1.01948609e+02 -3.18862829e+02 -2.64651102e+02 5 1.19562460e+02 1.02280148e+02 -7.13990160e+01 | 1.19562460e+02 1.02280148e+02 -7.13990160e+01 6 6.44543058e+01 -3.09424778e+02 8.67829309e+01 | 6.44543058e+01 -3.09424778e+02 8.67829309e+01 7 -8.20681575e+01 5.26007460e+02 2.49267187e+02 | -8.20681575e+01 5.26007460e+02 2.49267187e+02 8 -1.01948609e+02 -3.18862829e+02 -2.64651102e+02 | -1.01948609e+02 -3.18862829e+02 -2.64651102e+02 9 1.19562460e+02 1.02280148e+02 -7.13990160e+01 | 1.19562460e+02 1.02280148e+02 -7.13990160e+01 10 6.44543058e+01 -3.09424778e+02 8.67829309e+01 | 6.44543058e+01 -3.09424778e+02 8.67829309e+01 11 -8.20681575e+01 5.26007460e+02 2.49267187e+02 | -8.20681575e+01 5.26007460e+02 2.49267187e+02 12 -1.01948609e+02 -3.18862829e+02 -2.64651102e+02 | -1.01948609e+02 -3.18862829e+02 -2.64651102e+02 13 1.19562460e+02 1.02280148e+02 -7.13990160e+01 | 1.19562460e+02 1.02280148e+02 -7.13990160e+01 14 6.44543058e+01 -3.09424778e+02 8.67829309e+01 | 6.44543058e+01 -3.09424778e+02 8.67829309e+01 15 -8.20681575e+01 5.26007460e+02 2.49267187e+02 | -8.20681575e+01 5.26007460e+02 2.49267187e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFT (Configuration in file "config-Ga-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 390.978214199 2^p V(r_1,...,r_N) = 390.978214199 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.57152871e+02 -9.98479479e+01 2.53630964e+02 | -2.57152871e+02 -9.98479479e+01 2.53630964e+02 1 7.13877422e+01 2.62008029e+02 2.17757747e+02 | 7.13877422e+01 2.62008029e+02 2.17757747e+02 2 3.15066487e+02 -2.99971124e+02 -4.26685809e+02 | 3.15066487e+02 -2.99971124e+02 -4.26685809e+02 3 -1.29301358e+02 1.37811042e+02 -4.47029019e+01 | -1.29301358e+02 1.37811042e+02 -4.47029019e+01 4 -2.57152871e+02 -9.98479479e+01 2.53630964e+02 | -2.57152871e+02 -9.98479479e+01 2.53630964e+02 5 7.13877422e+01 2.62008029e+02 2.17757747e+02 | 7.13877422e+01 2.62008029e+02 2.17757747e+02 6 3.15066487e+02 -2.99971124e+02 -4.26685809e+02 | 3.15066487e+02 -2.99971124e+02 -4.26685809e+02 7 -1.29301358e+02 1.37811042e+02 -4.47029019e+01 | -1.29301358e+02 1.37811042e+02 -4.47029019e+01 8 -2.57152871e+02 -9.98479479e+01 2.53630964e+02 | -2.57152871e+02 -9.98479479e+01 2.53630964e+02 9 7.13877422e+01 2.62008029e+02 2.17757747e+02 | 7.13877422e+01 2.62008029e+02 2.17757747e+02 10 3.15066487e+02 -2.99971124e+02 -4.26685809e+02 | 3.15066487e+02 -2.99971124e+02 -4.26685809e+02 11 -1.29301358e+02 1.37811042e+02 -4.47029019e+01 | -1.29301358e+02 1.37811042e+02 -4.47029019e+01 12 -2.57152871e+02 -9.98479479e+01 2.53630964e+02 | -2.57152871e+02 -9.98479479e+01 2.53630964e+02 13 7.13877422e+01 2.62008029e+02 2.17757747e+02 | 7.13877422e+01 2.62008029e+02 2.17757747e+02 14 3.15066487e+02 -2.99971124e+02 -4.26685809e+02 | 3.15066487e+02 -2.99971124e+02 -4.26685809e+02 15 -1.29301358e+02 1.37811042e+02 -4.47029019e+01 | -1.29301358e+02 1.37811042e+02 -4.47029019e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFF (Configuration in file "config-Ga-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 365.200810867 2^p V(r_1,...,r_N) = 365.200810867 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.38959850e+02 -5.90095678e+02 -4.42529242e+02 | 2.38959850e+02 -5.90095678e+02 -4.42529242e+02 1 -3.04466477e+02 3.25035345e+02 -1.54381254e+02 | -3.04466477e+02 3.25035345e+02 -1.54381254e+02 2 1.49014421e+02 -2.40123572e+02 1.46575930e+02 | 1.49014421e+02 -2.40123572e+02 1.46575930e+02 3 -8.35077941e+01 5.05183905e+02 4.50334566e+02 | -8.35077941e+01 5.05183905e+02 4.50334566e+02 4 2.38959850e+02 -5.90095678e+02 -4.42529242e+02 | 2.38959850e+02 -5.90095678e+02 -4.42529242e+02 5 -3.04466477e+02 3.25035345e+02 -1.54381254e+02 | -3.04466477e+02 3.25035345e+02 -1.54381254e+02 6 1.49014421e+02 -2.40123572e+02 1.46575930e+02 | 1.49014421e+02 -2.40123572e+02 1.46575930e+02 7 -8.35077941e+01 5.05183905e+02 4.50334566e+02 | -8.35077941e+01 5.05183905e+02 4.50334566e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTT (Configuration in file "config-Ga-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 500.896487539 2^p V(r_1,...,r_N) = 500.896487539 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.95054849e+02 -2.17920427e+02 1.10568265e+02 | -1.95054849e+02 -2.17920427e+02 1.10568265e+02 1 2.82172327e+02 3.62974212e+02 3.42304756e+02 | 2.82172327e+02 3.62974212e+02 3.42304756e+02 2 1.51400107e+02 -3.60552183e+02 -2.66188442e+02 | 1.51400107e+02 -3.60552183e+02 -2.66188442e+02 3 -2.38517585e+02 2.15498397e+02 -1.86684579e+02 | -2.38517585e+02 2.15498397e+02 -1.86684579e+02 4 -1.95054849e+02 -2.17920427e+02 1.10568265e+02 | -1.95054849e+02 -2.17920427e+02 1.10568265e+02 5 2.82172327e+02 3.62974212e+02 3.42304756e+02 | 2.82172327e+02 3.62974212e+02 3.42304756e+02 6 1.51400107e+02 -3.60552183e+02 -2.66188442e+02 | 1.51400107e+02 -3.60552183e+02 -2.66188442e+02 7 -2.38517585e+02 2.15498397e+02 -1.86684579e+02 | -2.38517585e+02 2.15498397e+02 -1.86684579e+02 8 -1.95054849e+02 -2.17920427e+02 1.10568265e+02 | -1.95054849e+02 -2.17920427e+02 1.10568265e+02 9 2.82172327e+02 3.62974212e+02 3.42304756e+02 | 2.82172327e+02 3.62974212e+02 3.42304756e+02 10 1.51400107e+02 -3.60552183e+02 -2.66188442e+02 | 1.51400107e+02 -3.60552183e+02 -2.66188442e+02 11 -2.38517585e+02 2.15498397e+02 -1.86684579e+02 | -2.38517585e+02 2.15498397e+02 -1.86684579e+02 12 -1.95054849e+02 -2.17920427e+02 1.10568265e+02 | -1.95054849e+02 -2.17920427e+02 1.10568265e+02 13 2.82172327e+02 3.62974212e+02 3.42304756e+02 | 2.82172327e+02 3.62974212e+02 3.42304756e+02 14 1.51400107e+02 -3.60552183e+02 -2.66188442e+02 | 1.51400107e+02 -3.60552183e+02 -2.66188442e+02 15 -2.38517585e+02 2.15498397e+02 -1.86684579e+02 | -2.38517585e+02 2.15498397e+02 -1.86684579e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTF (Configuration in file "config-Ga-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 171.2643999 2^p V(r_1,...,r_N) = 171.2643999 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.31336148e+02 -3.40025143e+02 -6.11452241e+01 | -3.31336148e+02 -3.40025143e+02 -6.11452241e+01 1 3.24873356e+02 2.54579641e+02 -1.06482248e+02 | 3.24873356e+02 2.54579641e+02 -1.06482248e+02 2 1.59112367e+02 -1.08560427e+02 6.34140548e+01 | 1.59112367e+02 -1.08560427e+02 6.34140548e+01 3 -1.52649575e+02 1.94005929e+02 1.04213418e+02 | -1.52649575e+02 1.94005929e+02 1.04213418e+02 4 -3.31336148e+02 -3.40025143e+02 -6.11452241e+01 | -3.31336148e+02 -3.40025143e+02 -6.11452241e+01 5 3.24873356e+02 2.54579641e+02 -1.06482248e+02 | 3.24873356e+02 2.54579641e+02 -1.06482248e+02 6 1.59112367e+02 -1.08560427e+02 6.34140548e+01 | 1.59112367e+02 -1.08560427e+02 6.34140548e+01 7 -1.52649575e+02 1.94005929e+02 1.04213418e+02 | -1.52649575e+02 1.94005929e+02 1.04213418e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FFT (Configuration in file "config-Ga-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 226.528285486 2^p V(r_1,...,r_N) = 226.528285486 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.59403388e+02 -1.45009859e+02 -1.02404591e+02 | -1.59403388e+02 -1.45009859e+02 -1.02404591e+02 1 1.72433572e+02 6.33795802e+02 -3.80541909e+02 | 1.72433572e+02 6.33795802e+02 -3.80541909e+02 2 2.64901515e+01 -5.51588517e+02 4.31917854e+02 | 2.64901515e+01 -5.51588517e+02 4.31917854e+02 3 -3.95203352e+01 6.28025734e+01 5.10286466e+01 | -3.95203352e+01 6.28025734e+01 5.10286466e+01 4 -1.59403388e+02 -1.45009859e+02 -1.02404591e+02 | -1.59403388e+02 -1.45009859e+02 -1.02404591e+02 5 1.72433572e+02 6.33795802e+02 -3.80541909e+02 | 1.72433572e+02 6.33795802e+02 -3.80541909e+02 6 2.64901515e+01 -5.51588517e+02 4.31917854e+02 | 2.64901515e+01 -5.51588517e+02 4.31917854e+02 7 -3.95203352e+01 6.28025734e+01 5.10286466e+01 | -3.95203352e+01 6.28025734e+01 5.10286466e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd, PBC = TTT (Configuration in file "config-Gd-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1353529305.48 2^p V(r_1,...,r_N) = 1353529305.48 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.91598706e+06 -2.44508759e+08 -3.50433846e+08 | -9.91598706e+06 -2.44508759e+08 -3.50433846e+08 1 2.47864188e+08 4.15168206e+08 -2.18506406e+08 | 2.47864188e+08 4.15168206e+08 -2.18506406e+08 2 8.87499270e+08 -7.94465498e+08 6.64023139e+08 | 8.87499270e+08 -7.94465498e+08 6.64023139e+08 3 -1.12544747e+09 6.23806051e+08 -9.50828877e+07 | -1.12544747e+09 6.23806051e+08 -9.50828877e+07 4 -9.91598706e+06 -2.44508759e+08 -3.50433846e+08 | -9.91598706e+06 -2.44508759e+08 -3.50433846e+08 5 2.47864188e+08 4.15168206e+08 -2.18506406e+08 | 2.47864188e+08 4.15168206e+08 -2.18506406e+08 6 8.87499270e+08 -7.94465498e+08 6.64023139e+08 | 8.87499270e+08 -7.94465498e+08 6.64023139e+08 7 -1.12544747e+09 6.23806051e+08 -9.50828877e+07 | -1.12544747e+09 6.23806051e+08 -9.50828877e+07 8 -9.91598706e+06 -2.44508759e+08 -3.50433846e+08 | -9.91598706e+06 -2.44508759e+08 -3.50433846e+08 9 2.47864188e+08 4.15168206e+08 -2.18506406e+08 | 2.47864188e+08 4.15168206e+08 -2.18506406e+08 10 8.87499270e+08 -7.94465498e+08 6.64023139e+08 | 8.87499270e+08 -7.94465498e+08 6.64023139e+08 11 -1.12544747e+09 6.23806051e+08 -9.50828877e+07 | -1.12544747e+09 6.23806051e+08 -9.50828877e+07 12 -9.91598706e+06 -2.44508759e+08 -3.50433846e+08 | -9.91598706e+06 -2.44508759e+08 -3.50433846e+08 13 2.47864188e+08 4.15168206e+08 -2.18506406e+08 | 2.47864188e+08 4.15168206e+08 -2.18506406e+08 14 8.87499270e+08 -7.94465498e+08 6.64023139e+08 | 8.87499270e+08 -7.94465498e+08 6.64023139e+08 15 -1.12544747e+09 6.23806051e+08 -9.50828877e+07 | -1.12544747e+09 6.23806051e+08 -9.50828877e+07 16 -9.91598706e+06 -2.44508759e+08 -3.50433846e+08 | -9.91598706e+06 -2.44508759e+08 -3.50433846e+08 17 2.47864188e+08 4.15168206e+08 -2.18506406e+08 | 2.47864188e+08 4.15168206e+08 -2.18506406e+08 18 8.87499270e+08 -7.94465498e+08 6.64023139e+08 | 8.87499270e+08 -7.94465498e+08 6.64023139e+08 19 -1.12544747e+09 6.23806051e+08 -9.50828877e+07 | -1.12544747e+09 6.23806051e+08 -9.50828877e+07 20 -9.91598706e+06 -2.44508759e+08 -3.50433846e+08 | -9.91598706e+06 -2.44508759e+08 -3.50433846e+08 21 2.47864188e+08 4.15168206e+08 -2.18506406e+08 | 2.47864188e+08 4.15168206e+08 -2.18506406e+08 22 8.87499270e+08 -7.94465498e+08 6.64023139e+08 | 8.87499270e+08 -7.94465498e+08 6.64023139e+08 23 -1.12544747e+09 6.23806051e+08 -9.50828877e+07 | -1.12544747e+09 6.23806051e+08 -9.50828877e+07 24 -9.91598706e+06 -2.44508759e+08 -3.50433846e+08 | -9.91598706e+06 -2.44508759e+08 -3.50433846e+08 25 2.47864188e+08 4.15168206e+08 -2.18506406e+08 | 2.47864188e+08 4.15168206e+08 -2.18506406e+08 26 8.87499270e+08 -7.94465498e+08 6.64023139e+08 | 8.87499270e+08 -7.94465498e+08 6.64023139e+08 27 -1.12544747e+09 6.23806051e+08 -9.50828877e+07 | -1.12544747e+09 6.23806051e+08 -9.50828877e+07 28 -9.91598706e+06 -2.44508759e+08 -3.50433846e+08 | -9.91598706e+06 -2.44508759e+08 -3.50433846e+08 29 2.47864188e+08 4.15168206e+08 -2.18506406e+08 | 2.47864188e+08 4.15168206e+08 -2.18506406e+08 30 8.87499270e+08 -7.94465498e+08 6.64023139e+08 | 8.87499270e+08 -7.94465498e+08 6.64023139e+08 31 -1.12544747e+09 6.23806051e+08 -9.50828877e+07 | -1.12544747e+09 6.23806051e+08 -9.50828877e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd, PBC = TTF (Configuration in file "config-Gd-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 201276.879665 2^p V(r_1,...,r_N) = 201276.879665 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.61039331e+04 5.05980440e+04 -6.21824562e+04 | 3.61039331e+04 5.05980440e+04 -6.21824562e+04 1 -2.90976857e+04 -2.31736083e+04 -2.63115735e+04 | -2.90976857e+04 -2.31736083e+04 -2.63115735e+04 2 -1.40472156e+04 4.12606259e+04 3.07120575e+04 | -1.40472156e+04 4.12606259e+04 3.07120575e+04 3 7.04096819e+03 -6.86850616e+04 5.77819722e+04 | 7.04096819e+03 -6.86850616e+04 5.77819722e+04 4 3.61039331e+04 5.05980440e+04 -6.21824562e+04 | 3.61039331e+04 5.05980440e+04 -6.21824562e+04 5 -2.90976857e+04 -2.31736083e+04 -2.63115735e+04 | -2.90976857e+04 -2.31736083e+04 -2.63115735e+04 6 -1.40472156e+04 4.12606259e+04 3.07120575e+04 | -1.40472156e+04 4.12606259e+04 3.07120575e+04 7 7.04096819e+03 -6.86850616e+04 5.77819722e+04 | 7.04096819e+03 -6.86850616e+04 5.77819722e+04 8 3.61039331e+04 5.05980440e+04 -6.21824562e+04 | 3.61039331e+04 5.05980440e+04 -6.21824562e+04 9 -2.90976857e+04 -2.31736083e+04 -2.63115735e+04 | -2.90976857e+04 -2.31736083e+04 -2.63115735e+04 10 -1.40472156e+04 4.12606259e+04 3.07120575e+04 | -1.40472156e+04 4.12606259e+04 3.07120575e+04 11 7.04096819e+03 -6.86850616e+04 5.77819722e+04 | 7.04096819e+03 -6.86850616e+04 5.77819722e+04 12 3.61039331e+04 5.05980440e+04 -6.21824562e+04 | 3.61039331e+04 5.05980440e+04 -6.21824562e+04 13 -2.90976857e+04 -2.31736083e+04 -2.63115735e+04 | -2.90976857e+04 -2.31736083e+04 -2.63115735e+04 14 -1.40472156e+04 4.12606259e+04 3.07120575e+04 | -1.40472156e+04 4.12606259e+04 3.07120575e+04 15 7.04096819e+03 -6.86850616e+04 5.77819722e+04 | 7.04096819e+03 -6.86850616e+04 5.77819722e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd, PBC = TFT (Configuration in file "config-Gd-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 405327.249835 2^p V(r_1,...,r_N) = 405327.249835 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.06422292e+04 -8.03147289e+04 3.24988711e+04 | 9.06422292e+04 -8.03147289e+04 3.24988711e+04 1 1.16703428e+05 8.22927477e+04 5.88398308e+04 | 1.16703428e+05 8.22927477e+04 5.88398308e+04 2 -1.34981846e+05 -8.07538366e+04 -5.97084532e+04 | -1.34981846e+05 -8.07538366e+04 -5.97084532e+04 3 -7.23638107e+04 7.87758177e+04 -3.16302488e+04 | -7.23638107e+04 7.87758177e+04 -3.16302488e+04 4 9.06422292e+04 -8.03147289e+04 3.24988711e+04 | 9.06422292e+04 -8.03147289e+04 3.24988711e+04 5 1.16703428e+05 8.22927477e+04 5.88398308e+04 | 1.16703428e+05 8.22927477e+04 5.88398308e+04 6 -1.34981846e+05 -8.07538366e+04 -5.97084532e+04 | -1.34981846e+05 -8.07538366e+04 -5.97084532e+04 7 -7.23638107e+04 7.87758177e+04 -3.16302488e+04 | -7.23638107e+04 7.87758177e+04 -3.16302488e+04 8 9.06422292e+04 -8.03147289e+04 3.24988711e+04 | 9.06422292e+04 -8.03147289e+04 3.24988711e+04 9 1.16703428e+05 8.22927477e+04 5.88398308e+04 | 1.16703428e+05 8.22927477e+04 5.88398308e+04 10 -1.34981846e+05 -8.07538366e+04 -5.97084532e+04 | -1.34981846e+05 -8.07538366e+04 -5.97084532e+04 11 -7.23638107e+04 7.87758177e+04 -3.16302488e+04 | -7.23638107e+04 7.87758177e+04 -3.16302488e+04 12 9.06422292e+04 -8.03147289e+04 3.24988711e+04 | 9.06422292e+04 -8.03147289e+04 3.24988711e+04 13 1.16703428e+05 8.22927477e+04 5.88398308e+04 | 1.16703428e+05 8.22927477e+04 5.88398308e+04 14 -1.34981846e+05 -8.07538366e+04 -5.97084532e+04 | -1.34981846e+05 -8.07538366e+04 -5.97084532e+04 15 -7.23638107e+04 7.87758177e+04 -3.16302488e+04 | -7.23638107e+04 7.87758177e+04 -3.16302488e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd, PBC = TFF (Configuration in file "config-Gd-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 221218.295189 2^p V(r_1,...,r_N) = 221218.295189 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.21355404e+05 -1.36962094e+05 -2.05935650e+05 | 2.21355404e+05 -1.36962094e+05 -2.05935650e+05 1 -1.34810294e+05 2.30485964e+05 -1.60525037e+05 | -1.34810294e+05 2.30485964e+05 -1.60525037e+05 2 -1.83194287e+05 -1.83457822e+05 2.89672805e+05 | -1.83194287e+05 -1.83457822e+05 2.89672805e+05 3 9.66491777e+04 8.99339517e+04 7.67878812e+04 | 9.66491777e+04 8.99339517e+04 7.67878812e+04 4 2.21355404e+05 -1.36962094e+05 -2.05935650e+05 | 2.21355404e+05 -1.36962094e+05 -2.05935650e+05 5 -1.34810294e+05 2.30485964e+05 -1.60525037e+05 | -1.34810294e+05 2.30485964e+05 -1.60525037e+05 6 -1.83194287e+05 -1.83457822e+05 2.89672805e+05 | -1.83194287e+05 -1.83457822e+05 2.89672805e+05 7 9.66491777e+04 8.99339517e+04 7.67878812e+04 | 9.66491777e+04 8.99339517e+04 7.67878812e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd, PBC = FTT (Configuration in file "config-Gd-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1119070.37624 2^p V(r_1,...,r_N) = 1119070.37624 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.96674018e+05 -7.70258883e+05 -8.13954800e+05 | -1.96674018e+05 -7.70258883e+05 -8.13954800e+05 1 4.37708093e+05 4.09498933e+04 -3.42755796e+05 | 4.37708093e+05 4.09498933e+04 -3.42755796e+05 2 9.73456708e+04 1.07374399e+05 1.67480291e+05 | 9.73456708e+04 1.07374399e+05 1.67480291e+05 3 -3.38379746e+05 6.21934590e+05 9.89230304e+05 | -3.38379746e+05 6.21934590e+05 9.89230304e+05 4 -1.96674018e+05 -7.70258883e+05 -8.13954800e+05 | -1.96674018e+05 -7.70258883e+05 -8.13954800e+05 5 4.37708093e+05 4.09498933e+04 -3.42755796e+05 | 4.37708093e+05 4.09498933e+04 -3.42755796e+05 6 9.73456708e+04 1.07374399e+05 1.67480291e+05 | 9.73456708e+04 1.07374399e+05 1.67480291e+05 7 -3.38379746e+05 6.21934590e+05 9.89230304e+05 | -3.38379746e+05 6.21934590e+05 9.89230304e+05 8 -1.96674018e+05 -7.70258883e+05 -8.13954800e+05 | -1.96674018e+05 -7.70258883e+05 -8.13954800e+05 9 4.37708093e+05 4.09498933e+04 -3.42755796e+05 | 4.37708093e+05 4.09498933e+04 -3.42755796e+05 10 9.73456708e+04 1.07374399e+05 1.67480291e+05 | 9.73456708e+04 1.07374399e+05 1.67480291e+05 11 -3.38379746e+05 6.21934590e+05 9.89230304e+05 | -3.38379746e+05 6.21934590e+05 9.89230304e+05 12 -1.96674018e+05 -7.70258883e+05 -8.13954800e+05 | -1.96674018e+05 -7.70258883e+05 -8.13954800e+05 13 4.37708093e+05 4.09498933e+04 -3.42755796e+05 | 4.37708093e+05 4.09498933e+04 -3.42755796e+05 14 9.73456708e+04 1.07374399e+05 1.67480291e+05 | 9.73456708e+04 1.07374399e+05 1.67480291e+05 15 -3.38379746e+05 6.21934590e+05 9.89230304e+05 | -3.38379746e+05 6.21934590e+05 9.89230304e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd, PBC = FTF (Configuration in file "config-Gd-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 82948.6563684 2^p V(r_1,...,r_N) = 82948.6563684 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.25720197e+04 -1.22697470e+05 -1.12057444e+05 | -2.25720197e+04 -1.22697470e+05 -1.12057444e+05 1 4.70721273e+04 3.19909868e+04 -1.80221588e+04 | 4.70721273e+04 3.19909868e+04 -1.80221588e+04 2 1.58472613e+04 -4.68586627e+03 1.68269537e+04 | 1.58472613e+04 -4.68586627e+03 1.68269537e+04 3 -4.03473689e+04 9.53923494e+04 1.13252649e+05 | -4.03473689e+04 9.53923494e+04 1.13252649e+05 4 -2.25720197e+04 -1.22697470e+05 -1.12057444e+05 | -2.25720197e+04 -1.22697470e+05 -1.12057444e+05 5 4.70721273e+04 3.19909868e+04 -1.80221588e+04 | 4.70721273e+04 3.19909868e+04 -1.80221588e+04 6 1.58472613e+04 -4.68586627e+03 1.68269537e+04 | 1.58472613e+04 -4.68586627e+03 1.68269537e+04 7 -4.03473689e+04 9.53923494e+04 1.13252649e+05 | -4.03473689e+04 9.53923494e+04 1.13252649e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd, PBC = FFT (Configuration in file "config-Gd-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 46849.6504034 2^p V(r_1,...,r_N) = 46849.6504034 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.55553128e+04 -2.03491051e+04 -1.82214082e+04 | -4.55553128e+04 -2.03491051e+04 -1.82214082e+04 1 2.76759598e+04 3.04273829e+04 -1.07260261e+04 | 2.76759598e+04 3.04273829e+04 -1.07260261e+04 2 4.00247988e+04 -2.12559291e+04 1.61623234e+04 | 4.00247988e+04 -2.12559291e+04 1.61623234e+04 3 -2.21454458e+04 1.11776513e+04 1.27851108e+04 | -2.21454458e+04 1.11776513e+04 1.27851108e+04 4 -4.55553128e+04 -2.03491051e+04 -1.82214082e+04 | -4.55553128e+04 -2.03491051e+04 -1.82214082e+04 5 2.76759598e+04 3.04273829e+04 -1.07260261e+04 | 2.76759598e+04 3.04273829e+04 -1.07260261e+04 6 4.00247988e+04 -2.12559291e+04 1.61623234e+04 | 4.00247988e+04 -2.12559291e+04 1.61623234e+04 7 -2.21454458e+04 1.11776513e+04 1.27851108e+04 | -2.21454458e+04 1.11776513e+04 1.27851108e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge, PBC = TTT (Configuration in file "config-Ge-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8190511750.51 2^p V(r_1,...,r_N) = 8190511750.51 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.68836090e+10 -4.96102682e+09 -1.98739414e+10 | -1.68836090e+10 -4.96102682e+09 -1.98739414e+10 1 1.07591942e+06 4.11282019e+05 -1.22161660e+06 | 1.07591942e+06 4.11282019e+05 -1.22161660e+06 2 1.68838596e+10 4.95962788e+09 1.98739463e+10 | 1.68838596e+10 4.95962788e+09 1.98739463e+10 3 -1.32660793e+06 9.87655049e+05 1.21676655e+06 | -1.32660793e+06 9.87655049e+05 1.21676655e+06 4 -1.68836090e+10 -4.96102682e+09 -1.98739414e+10 | -1.68836090e+10 -4.96102682e+09 -1.98739414e+10 5 1.07591942e+06 4.11282019e+05 -1.22161660e+06 | 1.07591942e+06 4.11282019e+05 -1.22161660e+06 6 1.68838596e+10 4.95962788e+09 1.98739463e+10 | 1.68838596e+10 4.95962788e+09 1.98739463e+10 7 -1.32660793e+06 9.87655049e+05 1.21676655e+06 | -1.32660793e+06 9.87655049e+05 1.21676655e+06 8 -1.68836090e+10 -4.96102682e+09 -1.98739414e+10 | -1.68836090e+10 -4.96102682e+09 -1.98739414e+10 9 1.07591942e+06 4.11282019e+05 -1.22161660e+06 | 1.07591942e+06 4.11282019e+05 -1.22161660e+06 10 1.68838596e+10 4.95962788e+09 1.98739463e+10 | 1.68838596e+10 4.95962788e+09 1.98739463e+10 11 -1.32660793e+06 9.87655049e+05 1.21676655e+06 | -1.32660793e+06 9.87655049e+05 1.21676655e+06 12 -1.68836090e+10 -4.96102682e+09 -1.98739414e+10 | -1.68836090e+10 -4.96102682e+09 -1.98739414e+10 13 1.07591942e+06 4.11282019e+05 -1.22161660e+06 | 1.07591942e+06 4.11282019e+05 -1.22161660e+06 14 1.68838596e+10 4.95962788e+09 1.98739463e+10 | 1.68838596e+10 4.95962788e+09 1.98739463e+10 15 -1.32660793e+06 9.87655049e+05 1.21676655e+06 | -1.32660793e+06 9.87655049e+05 1.21676655e+06 16 -1.68836090e+10 -4.96102682e+09 -1.98739414e+10 | -1.68836090e+10 -4.96102682e+09 -1.98739414e+10 17 1.07591942e+06 4.11282019e+05 -1.22161660e+06 | 1.07591942e+06 4.11282019e+05 -1.22161660e+06 18 1.68838596e+10 4.95962788e+09 1.98739463e+10 | 1.68838596e+10 4.95962788e+09 1.98739463e+10 19 -1.32660793e+06 9.87655049e+05 1.21676655e+06 | -1.32660793e+06 9.87655049e+05 1.21676655e+06 20 -1.68836090e+10 -4.96102682e+09 -1.98739414e+10 | -1.68836090e+10 -4.96102682e+09 -1.98739414e+10 21 1.07591942e+06 4.11282019e+05 -1.22161660e+06 | 1.07591942e+06 4.11282019e+05 -1.22161660e+06 22 1.68838596e+10 4.95962788e+09 1.98739463e+10 | 1.68838596e+10 4.95962788e+09 1.98739463e+10 23 -1.32660793e+06 9.87655049e+05 1.21676655e+06 | -1.32660793e+06 9.87655049e+05 1.21676655e+06 24 -1.68836090e+10 -4.96102682e+09 -1.98739414e+10 | -1.68836090e+10 -4.96102682e+09 -1.98739414e+10 25 1.07591942e+06 4.11282019e+05 -1.22161660e+06 | 1.07591942e+06 4.11282019e+05 -1.22161660e+06 26 1.68838596e+10 4.95962788e+09 1.98739463e+10 | 1.68838596e+10 4.95962788e+09 1.98739463e+10 27 -1.32660793e+06 9.87655049e+05 1.21676655e+06 | -1.32660793e+06 9.87655049e+05 1.21676655e+06 28 -1.68836090e+10 -4.96102682e+09 -1.98739414e+10 | -1.68836090e+10 -4.96102682e+09 -1.98739414e+10 29 1.07591942e+06 4.11282019e+05 -1.22161660e+06 | 1.07591942e+06 4.11282019e+05 -1.22161660e+06 30 1.68838596e+10 4.95962788e+09 1.98739463e+10 | 1.68838596e+10 4.95962788e+09 1.98739463e+10 31 -1.32660793e+06 9.87655049e+05 1.21676655e+06 | -1.32660793e+06 9.87655049e+05 1.21676655e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge, PBC = TTF (Configuration in file "config-Ge-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 828.901345384 2^p V(r_1,...,r_N) = 828.901345384 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.45813251e+02 -4.58179341e+02 -3.39705864e+02 | 1.45813251e+02 -4.58179341e+02 -3.39705864e+02 1 -3.03053614e+02 3.54450375e+02 -1.94853253e+02 | -3.03053614e+02 3.54450375e+02 -1.94853253e+02 2 6.25208445e+02 -3.88701560e+02 2.99471328e+02 | 6.25208445e+02 -3.88701560e+02 2.99471328e+02 3 -4.67968082e+02 4.92430526e+02 2.35087789e+02 | -4.67968082e+02 4.92430526e+02 2.35087789e+02 4 1.45813251e+02 -4.58179341e+02 -3.39705864e+02 | 1.45813251e+02 -4.58179341e+02 -3.39705864e+02 5 -3.03053614e+02 3.54450375e+02 -1.94853253e+02 | -3.03053614e+02 3.54450375e+02 -1.94853253e+02 6 6.25208445e+02 -3.88701560e+02 2.99471328e+02 | 6.25208445e+02 -3.88701560e+02 2.99471328e+02 7 -4.67968082e+02 4.92430526e+02 2.35087789e+02 | -4.67968082e+02 4.92430526e+02 2.35087789e+02 8 1.45813251e+02 -4.58179341e+02 -3.39705864e+02 | 1.45813251e+02 -4.58179341e+02 -3.39705864e+02 9 -3.03053614e+02 3.54450375e+02 -1.94853253e+02 | -3.03053614e+02 3.54450375e+02 -1.94853253e+02 10 6.25208445e+02 -3.88701560e+02 2.99471328e+02 | 6.25208445e+02 -3.88701560e+02 2.99471328e+02 11 -4.67968082e+02 4.92430526e+02 2.35087789e+02 | -4.67968082e+02 4.92430526e+02 2.35087789e+02 12 1.45813251e+02 -4.58179341e+02 -3.39705864e+02 | 1.45813251e+02 -4.58179341e+02 -3.39705864e+02 13 -3.03053614e+02 3.54450375e+02 -1.94853253e+02 | -3.03053614e+02 3.54450375e+02 -1.94853253e+02 14 6.25208445e+02 -3.88701560e+02 2.99471328e+02 | 6.25208445e+02 -3.88701560e+02 2.99471328e+02 15 -4.67968082e+02 4.92430526e+02 2.35087789e+02 | -4.67968082e+02 4.92430526e+02 2.35087789e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge, PBC = TFT (Configuration in file "config-Ge-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 286.952682617 2^p V(r_1,...,r_N) = 286.952682617 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.53512195e+01 -1.52731086e+02 -2.50473632e+02 | -3.53512195e+01 -1.52731086e+02 -2.50473632e+02 1 1.09690425e+00 1.80197025e+02 -2.05155793e+02 | 1.09690425e+00 1.80197025e+02 -2.05155793e+02 2 2.18264765e+02 -3.55394722e+02 2.79374757e+02 | 2.18264765e+02 -3.55394722e+02 2.79374757e+02 3 -1.84010450e+02 3.27928782e+02 1.76254668e+02 | -1.84010450e+02 3.27928782e+02 1.76254668e+02 4 -3.53512195e+01 -1.52731086e+02 -2.50473632e+02 | -3.53512195e+01 -1.52731086e+02 -2.50473632e+02 5 1.09690425e+00 1.80197025e+02 -2.05155793e+02 | 1.09690425e+00 1.80197025e+02 -2.05155793e+02 6 2.18264765e+02 -3.55394722e+02 2.79374757e+02 | 2.18264765e+02 -3.55394722e+02 2.79374757e+02 7 -1.84010450e+02 3.27928782e+02 1.76254668e+02 | -1.84010450e+02 3.27928782e+02 1.76254668e+02 8 -3.53512195e+01 -1.52731086e+02 -2.50473632e+02 | -3.53512195e+01 -1.52731086e+02 -2.50473632e+02 9 1.09690425e+00 1.80197025e+02 -2.05155793e+02 | 1.09690425e+00 1.80197025e+02 -2.05155793e+02 10 2.18264765e+02 -3.55394722e+02 2.79374757e+02 | 2.18264765e+02 -3.55394722e+02 2.79374757e+02 11 -1.84010450e+02 3.27928782e+02 1.76254668e+02 | -1.84010450e+02 3.27928782e+02 1.76254668e+02 12 -3.53512195e+01 -1.52731086e+02 -2.50473632e+02 | -3.53512195e+01 -1.52731086e+02 -2.50473632e+02 13 1.09690425e+00 1.80197025e+02 -2.05155793e+02 | 1.09690425e+00 1.80197025e+02 -2.05155793e+02 14 2.18264765e+02 -3.55394722e+02 2.79374757e+02 | 2.18264765e+02 -3.55394722e+02 2.79374757e+02 15 -1.84010450e+02 3.27928782e+02 1.76254668e+02 | -1.84010450e+02 3.27928782e+02 1.76254668e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge, PBC = TFF (Configuration in file "config-Ge-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 74.3931532304 2^p V(r_1,...,r_N) = 74.3931532304 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.28933573e+02 -4.10336669e+01 -1.58539242e+02 | -1.28933573e+02 -4.10336669e+01 -1.58539242e+02 1 1.87619256e+02 3.90337373e+01 -2.17153243e+02 | 1.87619256e+02 3.90337373e+01 -2.17153243e+02 2 1.69543184e+02 -7.54493125e+01 1.66642922e+02 | 1.69543184e+02 -7.54493125e+01 1.66642922e+02 3 -2.28228867e+02 7.74492421e+01 2.09049564e+02 | -2.28228867e+02 7.74492421e+01 2.09049564e+02 4 -1.28933573e+02 -4.10336669e+01 -1.58539242e+02 | -1.28933573e+02 -4.10336669e+01 -1.58539242e+02 5 1.87619256e+02 3.90337373e+01 -2.17153243e+02 | 1.87619256e+02 3.90337373e+01 -2.17153243e+02 6 1.69543184e+02 -7.54493125e+01 1.66642922e+02 | 1.69543184e+02 -7.54493125e+01 1.66642922e+02 7 -2.28228867e+02 7.74492421e+01 2.09049564e+02 | -2.28228867e+02 7.74492421e+01 2.09049564e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge, PBC = FTT (Configuration in file "config-Ge-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 65.7112156675 2^p V(r_1,...,r_N) = 65.7112156675 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.44504537e+01 -9.25880078e+01 -2.71777332e+02 | -5.44504537e+01 -9.25880078e+01 -2.71777332e+02 1 3.21121976e+01 6.45052296e+01 1.05978825e+02 | 3.21121976e+01 6.45052296e+01 1.05978825e+02 2 4.22874256e+01 -5.49729357e+01 -7.76691435e+01 | 4.22874256e+01 -5.49729357e+01 -7.76691435e+01 3 -1.99491695e+01 8.30557139e+01 2.43467650e+02 | -1.99491695e+01 8.30557139e+01 2.43467650e+02 4 -5.44504537e+01 -9.25880078e+01 -2.71777332e+02 | -5.44504537e+01 -9.25880078e+01 -2.71777332e+02 5 3.21121976e+01 6.45052296e+01 1.05978825e+02 | 3.21121976e+01 6.45052296e+01 1.05978825e+02 6 4.22874256e+01 -5.49729357e+01 -7.76691435e+01 | 4.22874256e+01 -5.49729357e+01 -7.76691435e+01 7 -1.99491695e+01 8.30557139e+01 2.43467650e+02 | -1.99491695e+01 8.30557139e+01 2.43467650e+02 8 -5.44504537e+01 -9.25880078e+01 -2.71777332e+02 | -5.44504537e+01 -9.25880078e+01 -2.71777332e+02 9 3.21121976e+01 6.45052296e+01 1.05978825e+02 | 3.21121976e+01 6.45052296e+01 1.05978825e+02 10 4.22874256e+01 -5.49729357e+01 -7.76691435e+01 | 4.22874256e+01 -5.49729357e+01 -7.76691435e+01 11 -1.99491695e+01 8.30557139e+01 2.43467650e+02 | -1.99491695e+01 8.30557139e+01 2.43467650e+02 12 -5.44504537e+01 -9.25880078e+01 -2.71777332e+02 | -5.44504537e+01 -9.25880078e+01 -2.71777332e+02 13 3.21121976e+01 6.45052296e+01 1.05978825e+02 | 3.21121976e+01 6.45052296e+01 1.05978825e+02 14 4.22874256e+01 -5.49729357e+01 -7.76691435e+01 | 4.22874256e+01 -5.49729357e+01 -7.76691435e+01 15 -1.99491695e+01 8.30557139e+01 2.43467650e+02 | -1.99491695e+01 8.30557139e+01 2.43467650e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge, PBC = FTF (Configuration in file "config-Ge-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1715.14064 2^p V(r_1,...,r_N) = 1715.14064 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.01711852e+03 -1.10447996e+03 -1.53630154e+03 | -1.01711852e+03 -1.10447996e+03 -1.53630154e+03 1 4.78862257e+02 -5.58347389e+02 -9.18752485e+02 | 4.78862257e+02 -5.58347389e+02 -9.18752485e+02 2 2.55509098e+03 2.92463177e+03 6.60210803e+02 | 2.55509098e+03 2.92463177e+03 6.60210803e+02 3 -2.01683471e+03 -1.26180441e+03 1.79484322e+03 | -2.01683471e+03 -1.26180441e+03 1.79484322e+03 4 -1.01711852e+03 -1.10447996e+03 -1.53630154e+03 | -1.01711852e+03 -1.10447996e+03 -1.53630154e+03 5 4.78862257e+02 -5.58347389e+02 -9.18752485e+02 | 4.78862257e+02 -5.58347389e+02 -9.18752485e+02 6 2.55509098e+03 2.92463177e+03 6.60210803e+02 | 2.55509098e+03 2.92463177e+03 6.60210803e+02 7 -2.01683471e+03 -1.26180441e+03 1.79484322e+03 | -2.01683471e+03 -1.26180441e+03 1.79484322e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge, PBC = FFT (Configuration in file "config-Ge-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.66819188369 2^p V(r_1,...,r_N) = 1.66819188369 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.07134043e+01 -3.00690232e+01 -2.78544290e+01 | -8.07134043e+01 -3.00690232e+01 -2.78544290e+01 1 1.71531556e+02 2.01298366e+01 1.17257220e+02 | 1.71531556e+02 2.01298366e+01 1.17257220e+02 2 5.06774424e+01 -2.21773797e+01 2.51844111e+01 | 5.06774424e+01 -2.21773797e+01 2.51844111e+01 3 -1.41495594e+02 3.21165662e+01 -1.14587202e+02 | -1.41495594e+02 3.21165662e+01 -1.14587202e+02 4 -8.07134043e+01 -3.00690232e+01 -2.78544290e+01 | -8.07134043e+01 -3.00690232e+01 -2.78544290e+01 5 1.71531556e+02 2.01298366e+01 1.17257220e+02 | 1.71531556e+02 2.01298366e+01 1.17257220e+02 6 5.06774424e+01 -2.21773797e+01 2.51844111e+01 | 5.06774424e+01 -2.21773797e+01 2.51844111e+01 7 -1.41495594e+02 3.21165662e+01 -1.14587202e+02 | -1.41495594e+02 3.21165662e+01 -1.14587202e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -23.7589171789 2^p V(r_1,...,r_N) = -23.7589171789 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.51326146e+00 8.21058115e+00 4.23001827e+00 | 2.51326146e+00 8.21058115e+00 4.23001827e+00 1 -3.54016572e+00 -2.08590446e+00 2.83312820e+00 | -3.54016572e+00 -2.08590446e+00 2.83312820e+00 2 -2.94175756e+00 2.08787555e+00 -3.64054598e+00 | -2.94175756e+00 2.08787555e+00 -3.64054598e+00 3 3.96866183e+00 -8.21255224e+00 -3.42260049e+00 | 3.96866183e+00 -8.21255224e+00 -3.42260049e+00 4 2.51326146e+00 8.21058115e+00 4.23001827e+00 | 2.51326146e+00 8.21058115e+00 4.23001827e+00 5 -3.54016572e+00 -2.08590446e+00 2.83312820e+00 | -3.54016572e+00 -2.08590446e+00 2.83312820e+00 6 -2.94175756e+00 2.08787555e+00 -3.64054598e+00 | -2.94175756e+00 2.08787555e+00 -3.64054598e+00 7 3.96866183e+00 -8.21255224e+00 -3.42260049e+00 | 3.96866183e+00 -8.21255224e+00 -3.42260049e+00 8 2.51326146e+00 8.21058115e+00 4.23001827e+00 | 2.51326146e+00 8.21058115e+00 4.23001827e+00 9 -3.54016572e+00 -2.08590446e+00 2.83312820e+00 | -3.54016572e+00 -2.08590446e+00 2.83312820e+00 10 -2.94175756e+00 2.08787555e+00 -3.64054598e+00 | -2.94175756e+00 2.08787555e+00 -3.64054598e+00 11 3.96866183e+00 -8.21255224e+00 -3.42260049e+00 | 3.96866183e+00 -8.21255224e+00 -3.42260049e+00 12 2.51326146e+00 8.21058115e+00 4.23001827e+00 | 2.51326146e+00 8.21058115e+00 4.23001827e+00 13 -3.54016572e+00 -2.08590446e+00 2.83312820e+00 | -3.54016572e+00 -2.08590446e+00 2.83312820e+00 14 -2.94175756e+00 2.08787555e+00 -3.64054598e+00 | -2.94175756e+00 2.08787555e+00 -3.64054598e+00 15 3.96866183e+00 -8.21255224e+00 -3.42260049e+00 | 3.96866183e+00 -8.21255224e+00 -3.42260049e+00 16 2.51326146e+00 8.21058115e+00 4.23001827e+00 | 2.51326146e+00 8.21058115e+00 4.23001827e+00 17 -3.54016572e+00 -2.08590446e+00 2.83312820e+00 | -3.54016572e+00 -2.08590446e+00 2.83312820e+00 18 -2.94175756e+00 2.08787555e+00 -3.64054598e+00 | -2.94175756e+00 2.08787555e+00 -3.64054598e+00 19 3.96866183e+00 -8.21255224e+00 -3.42260049e+00 | 3.96866183e+00 -8.21255224e+00 -3.42260049e+00 20 2.51326146e+00 8.21058115e+00 4.23001827e+00 | 2.51326146e+00 8.21058115e+00 4.23001827e+00 21 -3.54016572e+00 -2.08590446e+00 2.83312820e+00 | -3.54016572e+00 -2.08590446e+00 2.83312820e+00 22 -2.94175756e+00 2.08787555e+00 -3.64054598e+00 | -2.94175756e+00 2.08787555e+00 -3.64054598e+00 23 3.96866183e+00 -8.21255224e+00 -3.42260049e+00 | 3.96866183e+00 -8.21255224e+00 -3.42260049e+00 24 2.51326146e+00 8.21058115e+00 4.23001827e+00 | 2.51326146e+00 8.21058115e+00 4.23001827e+00 25 -3.54016572e+00 -2.08590446e+00 2.83312820e+00 | -3.54016572e+00 -2.08590446e+00 2.83312820e+00 26 -2.94175756e+00 2.08787555e+00 -3.64054598e+00 | -2.94175756e+00 2.08787555e+00 -3.64054598e+00 27 3.96866183e+00 -8.21255224e+00 -3.42260049e+00 | 3.96866183e+00 -8.21255224e+00 -3.42260049e+00 28 2.51326146e+00 8.21058115e+00 4.23001827e+00 | 2.51326146e+00 8.21058115e+00 4.23001827e+00 29 -3.54016572e+00 -2.08590446e+00 2.83312820e+00 | -3.54016572e+00 -2.08590446e+00 2.83312820e+00 30 -2.94175756e+00 2.08787555e+00 -3.64054598e+00 | -2.94175756e+00 2.08787555e+00 -3.64054598e+00 31 3.96866183e+00 -8.21255224e+00 -3.42260049e+00 | 3.96866183e+00 -8.21255224e+00 -3.42260049e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.178454529509 2^p V(r_1,...,r_N) = -0.178454529509 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.57434647e-02 -8.40092762e-03 4.74217665e-02 | -3.57434647e-02 -8.40092762e-03 4.74217665e-02 1 7.32990030e-02 2.19093619e-02 6.82148120e-02 | 7.32990030e-02 2.19093619e-02 6.82148120e-02 2 2.64054579e-02 -6.08812072e-02 -4.22656123e-02 | 2.64054579e-02 -6.08812072e-02 -4.22656123e-02 3 -6.39609962e-02 4.73727729e-02 -7.33709663e-02 | -6.39609962e-02 4.73727729e-02 -7.33709663e-02 4 -3.57434647e-02 -8.40092762e-03 4.74217665e-02 | -3.57434647e-02 -8.40092762e-03 4.74217665e-02 5 7.32990030e-02 2.19093619e-02 6.82148120e-02 | 7.32990030e-02 2.19093619e-02 6.82148120e-02 6 2.64054579e-02 -6.08812072e-02 -4.22656123e-02 | 2.64054579e-02 -6.08812072e-02 -4.22656123e-02 7 -6.39609962e-02 4.73727729e-02 -7.33709663e-02 | -6.39609962e-02 4.73727729e-02 -7.33709663e-02 8 -3.57434647e-02 -8.40092762e-03 4.74217665e-02 | -3.57434647e-02 -8.40092762e-03 4.74217665e-02 9 7.32990030e-02 2.19093619e-02 6.82148120e-02 | 7.32990030e-02 2.19093619e-02 6.82148120e-02 10 2.64054579e-02 -6.08812072e-02 -4.22656123e-02 | 2.64054579e-02 -6.08812072e-02 -4.22656123e-02 11 -6.39609962e-02 4.73727729e-02 -7.33709663e-02 | -6.39609962e-02 4.73727729e-02 -7.33709663e-02 12 -3.57434647e-02 -8.40092762e-03 4.74217665e-02 | -3.57434647e-02 -8.40092762e-03 4.74217665e-02 13 7.32990030e-02 2.19093619e-02 6.82148120e-02 | 7.32990030e-02 2.19093619e-02 6.82148120e-02 14 2.64054579e-02 -6.08812072e-02 -4.22656123e-02 | 2.64054579e-02 -6.08812072e-02 -4.22656123e-02 15 -6.39609962e-02 4.73727729e-02 -7.33709663e-02 | -6.39609962e-02 4.73727729e-02 -7.33709663e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.139494380872 2^p V(r_1,...,r_N) = -0.139494380872 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.06384761e-02 1.99863466e-02 -1.03318017e-02 | 6.06384761e-02 1.99863466e-02 -1.03318017e-02 1 -4.47086961e-02 -2.23820255e-02 3.11376849e-02 | -4.47086961e-02 -2.23820255e-02 3.11376849e-02 2 -5.14190604e-02 1.09231148e-02 2.10135583e-02 | -5.14190604e-02 1.09231148e-02 2.10135583e-02 3 3.54892805e-02 -8.52743582e-03 -4.18194415e-02 | 3.54892805e-02 -8.52743582e-03 -4.18194415e-02 4 6.06384761e-02 1.99863466e-02 -1.03318017e-02 | 6.06384761e-02 1.99863466e-02 -1.03318017e-02 5 -4.47086961e-02 -2.23820255e-02 3.11376849e-02 | -4.47086961e-02 -2.23820255e-02 3.11376849e-02 6 -5.14190604e-02 1.09231148e-02 2.10135583e-02 | -5.14190604e-02 1.09231148e-02 2.10135583e-02 7 3.54892805e-02 -8.52743582e-03 -4.18194415e-02 | 3.54892805e-02 -8.52743582e-03 -4.18194415e-02 8 6.06384761e-02 1.99863466e-02 -1.03318017e-02 | 6.06384761e-02 1.99863466e-02 -1.03318017e-02 9 -4.47086961e-02 -2.23820255e-02 3.11376849e-02 | -4.47086961e-02 -2.23820255e-02 3.11376849e-02 10 -5.14190604e-02 1.09231148e-02 2.10135583e-02 | -5.14190604e-02 1.09231148e-02 2.10135583e-02 11 3.54892805e-02 -8.52743582e-03 -4.18194415e-02 | 3.54892805e-02 -8.52743582e-03 -4.18194415e-02 12 6.06384761e-02 1.99863466e-02 -1.03318017e-02 | 6.06384761e-02 1.99863466e-02 -1.03318017e-02 13 -4.47086961e-02 -2.23820255e-02 3.11376849e-02 | -4.47086961e-02 -2.23820255e-02 3.11376849e-02 14 -5.14190604e-02 1.09231148e-02 2.10135583e-02 | -5.14190604e-02 1.09231148e-02 2.10135583e-02 15 3.54892805e-02 -8.52743582e-03 -4.18194415e-02 | 3.54892805e-02 -8.52743582e-03 -4.18194415e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.0743052872291 2^p V(r_1,...,r_N) = -0.0743052872291 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.21707107e-03 1.29730240e-02 1.98010778e-02 | 3.21707107e-03 1.29730240e-02 1.98010778e-02 1 1.11362496e-02 -3.26146700e-02 4.91181140e-02 | 1.11362496e-02 -3.26146700e-02 4.91181140e-02 2 -6.29000715e-02 8.56239788e-02 -3.36942017e-02 | -6.29000715e-02 8.56239788e-02 -3.36942017e-02 3 4.85467509e-02 -6.59823327e-02 -3.52249900e-02 | 4.85467509e-02 -6.59823327e-02 -3.52249900e-02 4 3.21707107e-03 1.29730240e-02 1.98010778e-02 | 3.21707107e-03 1.29730240e-02 1.98010778e-02 5 1.11362496e-02 -3.26146700e-02 4.91181140e-02 | 1.11362496e-02 -3.26146700e-02 4.91181140e-02 6 -6.29000715e-02 8.56239788e-02 -3.36942017e-02 | -6.29000715e-02 8.56239788e-02 -3.36942017e-02 7 4.85467509e-02 -6.59823327e-02 -3.52249900e-02 | 4.85467509e-02 -6.59823327e-02 -3.52249900e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.0588246751724 2^p V(r_1,...,r_N) = -0.0588246751724 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.05736357e-02 -1.88058810e-02 7.99348004e-03 | 1.05736357e-02 -1.88058810e-02 7.99348004e-03 1 -7.51478729e-03 3.05015308e-02 -7.02749815e-03 | -7.51478729e-03 3.05015308e-02 -7.02749815e-03 2 -1.41047563e-02 -3.74357792e-02 1.43104241e-02 | -1.41047563e-02 -3.74357792e-02 1.43104241e-02 3 1.10459079e-02 2.57401294e-02 -1.52764060e-02 | 1.10459079e-02 2.57401294e-02 -1.52764060e-02 4 1.05736357e-02 -1.88058810e-02 7.99348004e-03 | 1.05736357e-02 -1.88058810e-02 7.99348004e-03 5 -7.51478729e-03 3.05015308e-02 -7.02749815e-03 | -7.51478729e-03 3.05015308e-02 -7.02749815e-03 6 -1.41047563e-02 -3.74357792e-02 1.43104241e-02 | -1.41047563e-02 -3.74357792e-02 1.43104241e-02 7 1.10459079e-02 2.57401294e-02 -1.52764060e-02 | 1.10459079e-02 2.57401294e-02 -1.52764060e-02 8 1.05736357e-02 -1.88058810e-02 7.99348004e-03 | 1.05736357e-02 -1.88058810e-02 7.99348004e-03 9 -7.51478729e-03 3.05015308e-02 -7.02749815e-03 | -7.51478729e-03 3.05015308e-02 -7.02749815e-03 10 -1.41047563e-02 -3.74357792e-02 1.43104241e-02 | -1.41047563e-02 -3.74357792e-02 1.43104241e-02 11 1.10459079e-02 2.57401294e-02 -1.52764060e-02 | 1.10459079e-02 2.57401294e-02 -1.52764060e-02 12 1.05736357e-02 -1.88058810e-02 7.99348004e-03 | 1.05736357e-02 -1.88058810e-02 7.99348004e-03 13 -7.51478729e-03 3.05015308e-02 -7.02749815e-03 | -7.51478729e-03 3.05015308e-02 -7.02749815e-03 14 -1.41047563e-02 -3.74357792e-02 1.43104241e-02 | -1.41047563e-02 -3.74357792e-02 1.43104241e-02 15 1.10459079e-02 2.57401294e-02 -1.52764060e-02 | 1.10459079e-02 2.57401294e-02 -1.52764060e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.0315378149667 2^p V(r_1,...,r_N) = -0.0315378149667 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.60005280e-02 2.63602007e-02 5.87853308e-03 | 2.60005280e-02 2.63602007e-02 5.87853308e-03 1 -3.04322888e-02 -2.40678969e-02 2.66477453e-02 | -3.04322888e-02 -2.40678969e-02 2.66477453e-02 2 -3.72734772e-02 2.03162341e-02 -1.36470965e-02 | -3.72734772e-02 2.03162341e-02 -1.36470965e-02 3 4.17052380e-02 -2.26085379e-02 -1.88791819e-02 | 4.17052380e-02 -2.26085379e-02 -1.88791819e-02 4 2.60005280e-02 2.63602007e-02 5.87853308e-03 | 2.60005280e-02 2.63602007e-02 5.87853308e-03 5 -3.04322888e-02 -2.40678969e-02 2.66477453e-02 | -3.04322888e-02 -2.40678969e-02 2.66477453e-02 6 -3.72734772e-02 2.03162341e-02 -1.36470965e-02 | -3.72734772e-02 2.03162341e-02 -1.36470965e-02 7 4.17052380e-02 -2.26085379e-02 -1.88791819e-02 | 4.17052380e-02 -2.26085379e-02 -1.88791819e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.129396114723 2^p V(r_1,...,r_N) = -0.129396114723 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.33650869e-02 4.39109052e-02 2.40252625e-02 | 5.33650869e-02 4.39109052e-02 2.40252625e-02 1 -8.81526318e-02 -5.98603738e-02 -6.90307467e-02 | -8.81526318e-02 -5.98603738e-02 -6.90307467e-02 2 -8.75315630e-02 6.10583434e-02 -2.95854155e-02 | -8.75315630e-02 6.10583434e-02 -2.95854155e-02 3 1.22319108e-01 -4.51088748e-02 7.45908997e-02 | 1.22319108e-01 -4.51088748e-02 7.45908997e-02 4 5.33650869e-02 4.39109052e-02 2.40252625e-02 | 5.33650869e-02 4.39109052e-02 2.40252625e-02 5 -8.81526318e-02 -5.98603738e-02 -6.90307467e-02 | -8.81526318e-02 -5.98603738e-02 -6.90307467e-02 6 -8.75315630e-02 6.10583434e-02 -2.95854155e-02 | -8.75315630e-02 6.10583434e-02 -2.95854155e-02 7 1.22319108e-01 -4.51088748e-02 7.45908997e-02 | 1.22319108e-01 -4.51088748e-02 7.45908997e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TTT (Configuration in file "config-He-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 45.7404578238 2^p V(r_1,...,r_N) = 45.7404578238 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.25337834e+01 -1.16060694e+02 -1.84474890e+02 | 4.25337834e+01 -1.16060694e+02 -1.84474890e+02 1 2.32525210e-02 1.16275524e-02 -3.54307382e-02 | 2.32525210e-02 1.16275524e-02 -3.54307382e-02 2 -4.93340929e+01 9.11976139e+01 1.96546091e+02 | -4.93340929e+01 9.11976139e+01 1.96546091e+02 3 6.77705695e+00 2.48514528e+01 -1.20357696e+01 | 6.77705695e+00 2.48514528e+01 -1.20357696e+01 4 4.25337834e+01 -1.16060694e+02 -1.84474890e+02 | 4.25337834e+01 -1.16060694e+02 -1.84474890e+02 5 2.32525210e-02 1.16275524e-02 -3.54307382e-02 | 2.32525210e-02 1.16275524e-02 -3.54307382e-02 6 -4.93340929e+01 9.11976139e+01 1.96546091e+02 | -4.93340929e+01 9.11976139e+01 1.96546091e+02 7 6.77705695e+00 2.48514528e+01 -1.20357696e+01 | 6.77705695e+00 2.48514528e+01 -1.20357696e+01 8 4.25337834e+01 -1.16060694e+02 -1.84474890e+02 | 4.25337834e+01 -1.16060694e+02 -1.84474890e+02 9 2.32525210e-02 1.16275524e-02 -3.54307382e-02 | 2.32525210e-02 1.16275524e-02 -3.54307382e-02 10 -4.93340929e+01 9.11976139e+01 1.96546091e+02 | -4.93340929e+01 9.11976139e+01 1.96546091e+02 11 6.77705695e+00 2.48514528e+01 -1.20357696e+01 | 6.77705695e+00 2.48514528e+01 -1.20357696e+01 12 4.25337834e+01 -1.16060694e+02 -1.84474890e+02 | 4.25337834e+01 -1.16060694e+02 -1.84474890e+02 13 2.32525210e-02 1.16275524e-02 -3.54307382e-02 | 2.32525210e-02 1.16275524e-02 -3.54307382e-02 14 -4.93340929e+01 9.11976139e+01 1.96546091e+02 | -4.93340929e+01 9.11976139e+01 1.96546091e+02 15 6.77705695e+00 2.48514528e+01 -1.20357696e+01 | 6.77705695e+00 2.48514528e+01 -1.20357696e+01 16 4.25337834e+01 -1.16060694e+02 -1.84474890e+02 | 4.25337834e+01 -1.16060694e+02 -1.84474890e+02 17 2.32525210e-02 1.16275524e-02 -3.54307382e-02 | 2.32525210e-02 1.16275524e-02 -3.54307382e-02 18 -4.93340929e+01 9.11976139e+01 1.96546091e+02 | -4.93340929e+01 9.11976139e+01 1.96546091e+02 19 6.77705695e+00 2.48514528e+01 -1.20357696e+01 | 6.77705695e+00 2.48514528e+01 -1.20357696e+01 20 4.25337834e+01 -1.16060694e+02 -1.84474890e+02 | 4.25337834e+01 -1.16060694e+02 -1.84474890e+02 21 2.32525210e-02 1.16275524e-02 -3.54307382e-02 | 2.32525210e-02 1.16275524e-02 -3.54307382e-02 22 -4.93340929e+01 9.11976139e+01 1.96546091e+02 | -4.93340929e+01 9.11976139e+01 1.96546091e+02 23 6.77705695e+00 2.48514528e+01 -1.20357696e+01 | 6.77705695e+00 2.48514528e+01 -1.20357696e+01 24 4.25337834e+01 -1.16060694e+02 -1.84474890e+02 | 4.25337834e+01 -1.16060694e+02 -1.84474890e+02 25 2.32525210e-02 1.16275524e-02 -3.54307382e-02 | 2.32525210e-02 1.16275524e-02 -3.54307382e-02 26 -4.93340929e+01 9.11976139e+01 1.96546091e+02 | -4.93340929e+01 9.11976139e+01 1.96546091e+02 27 6.77705695e+00 2.48514528e+01 -1.20357696e+01 | 6.77705695e+00 2.48514528e+01 -1.20357696e+01 28 4.25337834e+01 -1.16060694e+02 -1.84474890e+02 | 4.25337834e+01 -1.16060694e+02 -1.84474890e+02 29 2.32525210e-02 1.16275524e-02 -3.54307382e-02 | 2.32525210e-02 1.16275524e-02 -3.54307382e-02 30 -4.93340929e+01 9.11976139e+01 1.96546091e+02 | -4.93340929e+01 9.11976139e+01 1.96546091e+02 31 6.77705695e+00 2.48514528e+01 -1.20357696e+01 | 6.77705695e+00 2.48514528e+01 -1.20357696e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TTF (Configuration in file "config-He-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3343919.68644 2^p V(r_1,...,r_N) = 3343919.68644 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.24437277e+07 -3.94235560e+07 -7.50967409e+07 | 5.24437277e+07 -3.94235560e+07 -7.50967409e+07 1 -2.16510401e+03 -1.34036434e+03 1.00607460e+04 | -2.16510401e+03 -1.34036434e+03 1.00607460e+04 2 2.16510854e+03 1.34036669e+03 -1.00607423e+04 | 2.16510854e+03 1.34036669e+03 -1.00607423e+04 3 -5.24437277e+07 3.94235559e+07 7.50967409e+07 | -5.24437277e+07 3.94235559e+07 7.50967409e+07 4 5.24437277e+07 -3.94235560e+07 -7.50967409e+07 | 5.24437277e+07 -3.94235560e+07 -7.50967409e+07 5 -2.16510401e+03 -1.34036434e+03 1.00607460e+04 | -2.16510401e+03 -1.34036434e+03 1.00607460e+04 6 2.16510854e+03 1.34036669e+03 -1.00607423e+04 | 2.16510854e+03 1.34036669e+03 -1.00607423e+04 7 -5.24437277e+07 3.94235559e+07 7.50967409e+07 | -5.24437277e+07 3.94235559e+07 7.50967409e+07 8 5.24437277e+07 -3.94235560e+07 -7.50967409e+07 | 5.24437277e+07 -3.94235560e+07 -7.50967409e+07 9 -2.16510401e+03 -1.34036434e+03 1.00607460e+04 | -2.16510401e+03 -1.34036434e+03 1.00607460e+04 10 2.16510854e+03 1.34036669e+03 -1.00607423e+04 | 2.16510854e+03 1.34036669e+03 -1.00607423e+04 11 -5.24437277e+07 3.94235559e+07 7.50967409e+07 | -5.24437277e+07 3.94235559e+07 7.50967409e+07 12 5.24437277e+07 -3.94235560e+07 -7.50967409e+07 | 5.24437277e+07 -3.94235560e+07 -7.50967409e+07 13 -2.16510401e+03 -1.34036434e+03 1.00607460e+04 | -2.16510401e+03 -1.34036434e+03 1.00607460e+04 14 2.16510854e+03 1.34036669e+03 -1.00607423e+04 | 2.16510854e+03 1.34036669e+03 -1.00607423e+04 15 -5.24437277e+07 3.94235559e+07 7.50967409e+07 | -5.24437277e+07 3.94235559e+07 7.50967409e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TFT (Configuration in file "config-He-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.00956008475238 2^p V(r_1,...,r_N) = -0.00956008475238 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.10500732e-02 -9.32956999e-03 -1.92628530e-02 | -1.10500732e-02 -9.32956999e-03 -1.92628530e-02 1 7.90557774e-03 -3.51345123e-04 -1.38741051e-02 | 7.90557774e-03 -3.51345123e-04 -1.38741051e-02 2 5.69919009e-03 1.47296530e-02 1.97290046e-02 | 5.69919009e-03 1.47296530e-02 1.97290046e-02 3 -2.55469463e-03 -5.04873792e-03 1.34079535e-02 | -2.55469463e-03 -5.04873792e-03 1.34079535e-02 4 -1.10500732e-02 -9.32956999e-03 -1.92628530e-02 | -1.10500732e-02 -9.32956999e-03 -1.92628530e-02 5 7.90557774e-03 -3.51345123e-04 -1.38741051e-02 | 7.90557774e-03 -3.51345123e-04 -1.38741051e-02 6 5.69919009e-03 1.47296530e-02 1.97290046e-02 | 5.69919009e-03 1.47296530e-02 1.97290046e-02 7 -2.55469463e-03 -5.04873792e-03 1.34079535e-02 | -2.55469463e-03 -5.04873792e-03 1.34079535e-02 8 -1.10500732e-02 -9.32956999e-03 -1.92628530e-02 | -1.10500732e-02 -9.32956999e-03 -1.92628530e-02 9 7.90557774e-03 -3.51345123e-04 -1.38741051e-02 | 7.90557774e-03 -3.51345123e-04 -1.38741051e-02 10 5.69919009e-03 1.47296530e-02 1.97290046e-02 | 5.69919009e-03 1.47296530e-02 1.97290046e-02 11 -2.55469463e-03 -5.04873792e-03 1.34079535e-02 | -2.55469463e-03 -5.04873792e-03 1.34079535e-02 12 -1.10500732e-02 -9.32956999e-03 -1.92628530e-02 | -1.10500732e-02 -9.32956999e-03 -1.92628530e-02 13 7.90557774e-03 -3.51345123e-04 -1.38741051e-02 | 7.90557774e-03 -3.51345123e-04 -1.38741051e-02 14 5.69919009e-03 1.47296530e-02 1.97290046e-02 | 5.69919009e-03 1.47296530e-02 1.97290046e-02 15 -2.55469463e-03 -5.04873792e-03 1.34079535e-02 | -2.55469463e-03 -5.04873792e-03 1.34079535e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TFF (Configuration in file "config-He-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.0611004677055 2^p V(r_1,...,r_N) = 0.0611004677055 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.70732715e-03 -4.15335934e-03 -7.48199256e-03 | 1.70732715e-03 -4.15335934e-03 -7.48199256e-03 1 5.71755420e-01 9.91344689e-01 -2.22781415e-01 | 5.71755420e-01 9.91344689e-01 -2.22781415e-01 2 -5.36452617e-03 4.33694415e-03 -2.53018947e-03 | -5.36452617e-03 4.33694415e-03 -2.53018947e-03 3 -5.68098221e-01 -9.91528273e-01 2.32793597e-01 | -5.68098221e-01 -9.91528273e-01 2.32793597e-01 4 1.70732715e-03 -4.15335934e-03 -7.48199256e-03 | 1.70732715e-03 -4.15335934e-03 -7.48199256e-03 5 5.71755420e-01 9.91344689e-01 -2.22781415e-01 | 5.71755420e-01 9.91344689e-01 -2.22781415e-01 6 -5.36452617e-03 4.33694415e-03 -2.53018947e-03 | -5.36452617e-03 4.33694415e-03 -2.53018947e-03 7 -5.68098221e-01 -9.91528273e-01 2.32793597e-01 | -5.68098221e-01 -9.91528273e-01 2.32793597e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = FTT (Configuration in file "config-He-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8307.55960104 2^p V(r_1,...,r_N) = 8307.55960104 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.59982967e+00 -1.03616541e+01 -1.02136105e+00 | -2.59982967e+00 -1.03616541e+01 -1.02136105e+00 1 3.27620545e+03 1.36100420e+04 -1.02325528e+04 | 3.27620545e+03 1.36100420e+04 -1.02325528e+04 2 1.08909722e+05 -5.13030637e+04 4.46241968e+04 | 1.08909722e+05 -5.13030637e+04 4.46241968e+04 3 -1.12183328e+05 3.77033834e+04 -3.43906226e+04 | -1.12183328e+05 3.77033834e+04 -3.43906226e+04 4 -2.59982967e+00 -1.03616541e+01 -1.02136105e+00 | -2.59982967e+00 -1.03616541e+01 -1.02136105e+00 5 3.27620545e+03 1.36100420e+04 -1.02325528e+04 | 3.27620545e+03 1.36100420e+04 -1.02325528e+04 6 1.08909722e+05 -5.13030637e+04 4.46241968e+04 | 1.08909722e+05 -5.13030637e+04 4.46241968e+04 7 -1.12183328e+05 3.77033834e+04 -3.43906226e+04 | -1.12183328e+05 3.77033834e+04 -3.43906226e+04 8 -2.59982967e+00 -1.03616541e+01 -1.02136105e+00 | -2.59982967e+00 -1.03616541e+01 -1.02136105e+00 9 3.27620545e+03 1.36100420e+04 -1.02325528e+04 | 3.27620545e+03 1.36100420e+04 -1.02325528e+04 10 1.08909722e+05 -5.13030637e+04 4.46241968e+04 | 1.08909722e+05 -5.13030637e+04 4.46241968e+04 11 -1.12183328e+05 3.77033834e+04 -3.43906226e+04 | -1.12183328e+05 3.77033834e+04 -3.43906226e+04 12 -2.59982967e+00 -1.03616541e+01 -1.02136105e+00 | -2.59982967e+00 -1.03616541e+01 -1.02136105e+00 13 3.27620545e+03 1.36100420e+04 -1.02325528e+04 | 3.27620545e+03 1.36100420e+04 -1.02325528e+04 14 1.08909722e+05 -5.13030637e+04 4.46241968e+04 | 1.08909722e+05 -5.13030637e+04 4.46241968e+04 15 -1.12183328e+05 3.77033834e+04 -3.43906226e+04 | -1.12183328e+05 3.77033834e+04 -3.43906226e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = FTF (Configuration in file "config-He-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 95.8770702225 2^p V(r_1,...,r_N) = 95.8770702225 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.18679344e+02 -2.23542245e+03 -8.50370760e+02 | -8.18679344e+02 -2.23542245e+03 -8.50370760e+02 1 8.19198450e+02 2.23396667e+03 8.40887774e+02 | 8.19198450e+02 2.23396667e+03 8.40887774e+02 2 3.14948910e-01 -1.34512906e+00 8.73072064e+00 | 3.14948910e-01 -1.34512906e+00 8.73072064e+00 3 -8.34054966e-01 2.80090891e+00 7.52266303e-01 | -8.34054966e-01 2.80090891e+00 7.52266303e-01 4 -8.18679344e+02 -2.23542245e+03 -8.50370760e+02 | -8.18679344e+02 -2.23542245e+03 -8.50370760e+02 5 8.19198450e+02 2.23396667e+03 8.40887774e+02 | 8.19198450e+02 2.23396667e+03 8.40887774e+02 6 3.14948910e-01 -1.34512906e+00 8.73072064e+00 | 3.14948910e-01 -1.34512906e+00 8.73072064e+00 7 -8.34054966e-01 2.80090891e+00 7.52266303e-01 | -8.34054966e-01 2.80090891e+00 7.52266303e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = FFT (Configuration in file "config-He-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 65168.5024061 2^p V(r_1,...,r_N) = 65168.5024061 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.53257410e+01 2.73741116e-01 1.99962621e+00 | -1.53257410e+01 2.73741116e-01 1.99962621e+00 1 -4.51269797e+05 -4.00691881e+05 -2.90436902e+06 | -4.51269797e+05 -4.00691881e+05 -2.90436902e+06 2 4.51272467e+05 4.00622694e+05 2.90456309e+06 | 4.51272467e+05 4.00622694e+05 2.90456309e+06 3 1.26550047e+01 6.89137378e+01 -1.96076689e+02 | 1.26550047e+01 6.89137378e+01 -1.96076689e+02 4 -1.53257410e+01 2.73741116e-01 1.99962621e+00 | -1.53257410e+01 2.73741116e-01 1.99962621e+00 5 -4.51269797e+05 -4.00691881e+05 -2.90436902e+06 | -4.51269797e+05 -4.00691881e+05 -2.90436902e+06 6 4.51272467e+05 4.00622694e+05 2.90456309e+06 | 4.51272467e+05 4.00622694e+05 2.90456309e+06 7 1.26550047e+01 6.89137378e+01 -1.96076689e+02 | 1.26550047e+01 6.89137378e+01 -1.96076689e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf, PBC = TTT (Configuration in file "config-Hf-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.24066844627e+11 2^p V(r_1,...,r_N) = 1.24066844627e+11 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.13914101e+11 -1.81021922e+11 -2.61676944e+11 | -1.13914101e+11 -1.81021922e+11 -2.61676944e+11 1 4.05128309e+08 3.40891177e+08 -2.68401335e+08 | 4.05128309e+08 3.40891177e+08 -2.68401335e+08 2 4.16246414e+07 -4.62257093e+08 1.79431939e+08 | 4.16246414e+07 -4.62257093e+08 1.79431939e+08 3 1.13467348e+11 1.81143288e+11 2.61765913e+11 | 1.13467348e+11 1.81143288e+11 2.61765913e+11 4 -1.13914101e+11 -1.81021922e+11 -2.61676944e+11 | -1.13914101e+11 -1.81021922e+11 -2.61676944e+11 5 4.05128309e+08 3.40891177e+08 -2.68401335e+08 | 4.05128309e+08 3.40891177e+08 -2.68401335e+08 6 4.16246414e+07 -4.62257093e+08 1.79431939e+08 | 4.16246414e+07 -4.62257093e+08 1.79431939e+08 7 1.13467348e+11 1.81143288e+11 2.61765913e+11 | 1.13467348e+11 1.81143288e+11 2.61765913e+11 8 -1.13914101e+11 -1.81021922e+11 -2.61676944e+11 | -1.13914101e+11 -1.81021922e+11 -2.61676944e+11 9 4.05128309e+08 3.40891177e+08 -2.68401335e+08 | 4.05128309e+08 3.40891177e+08 -2.68401335e+08 10 4.16246414e+07 -4.62257093e+08 1.79431939e+08 | 4.16246414e+07 -4.62257093e+08 1.79431939e+08 11 1.13467348e+11 1.81143288e+11 2.61765913e+11 | 1.13467348e+11 1.81143288e+11 2.61765913e+11 12 -1.13914101e+11 -1.81021922e+11 -2.61676944e+11 | -1.13914101e+11 -1.81021922e+11 -2.61676944e+11 13 4.05128309e+08 3.40891177e+08 -2.68401335e+08 | 4.05128309e+08 3.40891177e+08 -2.68401335e+08 14 4.16246414e+07 -4.62257093e+08 1.79431939e+08 | 4.16246414e+07 -4.62257093e+08 1.79431939e+08 15 1.13467348e+11 1.81143288e+11 2.61765913e+11 | 1.13467348e+11 1.81143288e+11 2.61765913e+11 16 -1.13914101e+11 -1.81021922e+11 -2.61676944e+11 | -1.13914101e+11 -1.81021922e+11 -2.61676944e+11 17 4.05128309e+08 3.40891177e+08 -2.68401335e+08 | 4.05128309e+08 3.40891177e+08 -2.68401335e+08 18 4.16246414e+07 -4.62257093e+08 1.79431939e+08 | 4.16246414e+07 -4.62257093e+08 1.79431939e+08 19 1.13467348e+11 1.81143288e+11 2.61765913e+11 | 1.13467348e+11 1.81143288e+11 2.61765913e+11 20 -1.13914101e+11 -1.81021922e+11 -2.61676944e+11 | -1.13914101e+11 -1.81021922e+11 -2.61676944e+11 21 4.05128309e+08 3.40891177e+08 -2.68401335e+08 | 4.05128309e+08 3.40891177e+08 -2.68401335e+08 22 4.16246414e+07 -4.62257093e+08 1.79431939e+08 | 4.16246414e+07 -4.62257093e+08 1.79431939e+08 23 1.13467348e+11 1.81143288e+11 2.61765913e+11 | 1.13467348e+11 1.81143288e+11 2.61765913e+11 24 -1.13914101e+11 -1.81021922e+11 -2.61676944e+11 | -1.13914101e+11 -1.81021922e+11 -2.61676944e+11 25 4.05128309e+08 3.40891177e+08 -2.68401335e+08 | 4.05128309e+08 3.40891177e+08 -2.68401335e+08 26 4.16246414e+07 -4.62257093e+08 1.79431939e+08 | 4.16246414e+07 -4.62257093e+08 1.79431939e+08 27 1.13467348e+11 1.81143288e+11 2.61765913e+11 | 1.13467348e+11 1.81143288e+11 2.61765913e+11 28 -1.13914101e+11 -1.81021922e+11 -2.61676944e+11 | -1.13914101e+11 -1.81021922e+11 -2.61676944e+11 29 4.05128309e+08 3.40891177e+08 -2.68401335e+08 | 4.05128309e+08 3.40891177e+08 -2.68401335e+08 30 4.16246414e+07 -4.62257093e+08 1.79431939e+08 | 4.16246414e+07 -4.62257093e+08 1.79431939e+08 31 1.13467348e+11 1.81143288e+11 2.61765913e+11 | 1.13467348e+11 1.81143288e+11 2.61765913e+11 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf, PBC = TTF (Configuration in file "config-Hf-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 356810.496414 2^p V(r_1,...,r_N) = 356810.496414 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.41155438e+04 -1.30931486e+05 -1.03712534e+05 | 1.41155438e+04 -1.30931486e+05 -1.03712534e+05 1 -3.37571271e+04 6.67539498e+04 -3.36181335e+04 | -3.37571271e+04 6.67539498e+04 -3.36181335e+04 2 2.49889220e+05 -2.55418557e+05 4.88282423e+04 | 2.49889220e+05 -2.55418557e+05 4.88282423e+04 3 -2.30247637e+05 3.19596094e+05 8.85024250e+04 | -2.30247637e+05 3.19596094e+05 8.85024250e+04 4 1.41155438e+04 -1.30931486e+05 -1.03712534e+05 | 1.41155438e+04 -1.30931486e+05 -1.03712534e+05 5 -3.37571271e+04 6.67539498e+04 -3.36181335e+04 | -3.37571271e+04 6.67539498e+04 -3.36181335e+04 6 2.49889220e+05 -2.55418557e+05 4.88282423e+04 | 2.49889220e+05 -2.55418557e+05 4.88282423e+04 7 -2.30247637e+05 3.19596094e+05 8.85024250e+04 | -2.30247637e+05 3.19596094e+05 8.85024250e+04 8 1.41155438e+04 -1.30931486e+05 -1.03712534e+05 | 1.41155438e+04 -1.30931486e+05 -1.03712534e+05 9 -3.37571271e+04 6.67539498e+04 -3.36181335e+04 | -3.37571271e+04 6.67539498e+04 -3.36181335e+04 10 2.49889220e+05 -2.55418557e+05 4.88282423e+04 | 2.49889220e+05 -2.55418557e+05 4.88282423e+04 11 -2.30247637e+05 3.19596094e+05 8.85024250e+04 | -2.30247637e+05 3.19596094e+05 8.85024250e+04 12 1.41155438e+04 -1.30931486e+05 -1.03712534e+05 | 1.41155438e+04 -1.30931486e+05 -1.03712534e+05 13 -3.37571271e+04 6.67539498e+04 -3.36181335e+04 | -3.37571271e+04 6.67539498e+04 -3.36181335e+04 14 2.49889220e+05 -2.55418557e+05 4.88282423e+04 | 2.49889220e+05 -2.55418557e+05 4.88282423e+04 15 -2.30247637e+05 3.19596094e+05 8.85024250e+04 | -2.30247637e+05 3.19596094e+05 8.85024250e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf, PBC = TFT (Configuration in file "config-Hf-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 385060.899719 2^p V(r_1,...,r_N) = 385060.899719 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.24286538e+05 -8.49602524e+04 1.98705037e+05 | -2.24286538e+05 -8.49602524e+04 1.98705037e+05 1 9.24993736e+04 8.70376778e+04 -2.38877903e+04 | 9.24993736e+04 8.70376778e+04 -2.38877903e+04 2 2.82442229e+05 -9.11256082e+04 -2.23958055e+05 | 2.82442229e+05 -9.11256082e+04 -2.23958055e+05 3 -1.50655064e+05 8.90481829e+04 4.91408079e+04 | -1.50655064e+05 8.90481829e+04 4.91408079e+04 4 -2.24286538e+05 -8.49602524e+04 1.98705037e+05 | -2.24286538e+05 -8.49602524e+04 1.98705037e+05 5 9.24993736e+04 8.70376778e+04 -2.38877903e+04 | 9.24993736e+04 8.70376778e+04 -2.38877903e+04 6 2.82442229e+05 -9.11256082e+04 -2.23958055e+05 | 2.82442229e+05 -9.11256082e+04 -2.23958055e+05 7 -1.50655064e+05 8.90481829e+04 4.91408079e+04 | -1.50655064e+05 8.90481829e+04 4.91408079e+04 8 -2.24286538e+05 -8.49602524e+04 1.98705037e+05 | -2.24286538e+05 -8.49602524e+04 1.98705037e+05 9 9.24993736e+04 8.70376778e+04 -2.38877903e+04 | 9.24993736e+04 8.70376778e+04 -2.38877903e+04 10 2.82442229e+05 -9.11256082e+04 -2.23958055e+05 | 2.82442229e+05 -9.11256082e+04 -2.23958055e+05 11 -1.50655064e+05 8.90481829e+04 4.91408079e+04 | -1.50655064e+05 8.90481829e+04 4.91408079e+04 12 -2.24286538e+05 -8.49602524e+04 1.98705037e+05 | -2.24286538e+05 -8.49602524e+04 1.98705037e+05 13 9.24993736e+04 8.70376778e+04 -2.38877903e+04 | 9.24993736e+04 8.70376778e+04 -2.38877903e+04 14 2.82442229e+05 -9.11256082e+04 -2.23958055e+05 | 2.82442229e+05 -9.11256082e+04 -2.23958055e+05 15 -1.50655064e+05 8.90481829e+04 4.91408079e+04 | -1.50655064e+05 8.90481829e+04 4.91408079e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf, PBC = TFF (Configuration in file "config-Hf-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 45120.9292112 2^p V(r_1,...,r_N) = 45120.9292112 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.65931850e+04 -3.31863988e+04 -5.63185838e+04 | -1.65931850e+04 -3.31863988e+04 -5.63185838e+04 1 -1.36698509e+04 9.83292142e+03 -2.05653827e+04 | -1.36698509e+04 9.83292142e+03 -2.05653827e+04 2 2.12648347e+04 -2.07323200e+04 3.31648465e+04 | 2.12648347e+04 -2.07323200e+04 3.31648465e+04 3 8.99820121e+03 4.40857974e+04 4.37191200e+04 | 8.99820121e+03 4.40857974e+04 4.37191200e+04 4 -1.65931850e+04 -3.31863988e+04 -5.63185838e+04 | -1.65931850e+04 -3.31863988e+04 -5.63185838e+04 5 -1.36698509e+04 9.83292142e+03 -2.05653827e+04 | -1.36698509e+04 9.83292142e+03 -2.05653827e+04 6 2.12648347e+04 -2.07323200e+04 3.31648465e+04 | 2.12648347e+04 -2.07323200e+04 3.31648465e+04 7 8.99820121e+03 4.40857974e+04 4.37191200e+04 | 8.99820121e+03 4.40857974e+04 4.37191200e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf, PBC = FTT (Configuration in file "config-Hf-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 740943.490146 2^p V(r_1,...,r_N) = 740943.490146 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.70356557e+05 8.53138960e+04 -2.82444125e+05 | -2.70356557e+05 8.53138960e+04 -2.82444125e+05 1 1.07790545e+05 -1.85977385e+04 -9.85021342e+04 | 1.07790545e+05 -1.85977385e+04 -9.85021342e+04 2 7.43560653e+05 4.59792153e+05 1.74535968e+05 | 7.43560653e+05 4.59792153e+05 1.74535968e+05 3 -5.80994642e+05 -5.26508311e+05 2.06410292e+05 | -5.80994642e+05 -5.26508311e+05 2.06410292e+05 4 -2.70356557e+05 8.53138960e+04 -2.82444125e+05 | -2.70356557e+05 8.53138960e+04 -2.82444125e+05 5 1.07790545e+05 -1.85977385e+04 -9.85021342e+04 | 1.07790545e+05 -1.85977385e+04 -9.85021342e+04 6 7.43560653e+05 4.59792153e+05 1.74535968e+05 | 7.43560653e+05 4.59792153e+05 1.74535968e+05 7 -5.80994642e+05 -5.26508311e+05 2.06410292e+05 | -5.80994642e+05 -5.26508311e+05 2.06410292e+05 8 -2.70356557e+05 8.53138960e+04 -2.82444125e+05 | -2.70356557e+05 8.53138960e+04 -2.82444125e+05 9 1.07790545e+05 -1.85977385e+04 -9.85021342e+04 | 1.07790545e+05 -1.85977385e+04 -9.85021342e+04 10 7.43560653e+05 4.59792153e+05 1.74535968e+05 | 7.43560653e+05 4.59792153e+05 1.74535968e+05 11 -5.80994642e+05 -5.26508311e+05 2.06410292e+05 | -5.80994642e+05 -5.26508311e+05 2.06410292e+05 12 -2.70356557e+05 8.53138960e+04 -2.82444125e+05 | -2.70356557e+05 8.53138960e+04 -2.82444125e+05 13 1.07790545e+05 -1.85977385e+04 -9.85021342e+04 | 1.07790545e+05 -1.85977385e+04 -9.85021342e+04 14 7.43560653e+05 4.59792153e+05 1.74535968e+05 | 7.43560653e+05 4.59792153e+05 1.74535968e+05 15 -5.80994642e+05 -5.26508311e+05 2.06410292e+05 | -5.80994642e+05 -5.26508311e+05 2.06410292e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf, PBC = FTF (Configuration in file "config-Hf-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 56790.6276999 2^p V(r_1,...,r_N) = 56790.6276999 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.85075298e+04 -4.07212907e+04 -5.71163246e+04 | -1.85075298e+04 -4.07212907e+04 -5.71163246e+04 1 1.17404886e+04 1.64512980e+04 -2.30667746e+04 | 1.17404886e+04 1.64512980e+04 -2.30667746e+04 2 6.44123392e+04 -5.10065095e+04 3.57747891e+04 | 6.44123392e+04 -5.10065095e+04 3.57747891e+04 3 -5.76452981e+04 7.52765022e+04 4.44083101e+04 | -5.76452981e+04 7.52765022e+04 4.44083101e+04 4 -1.85075298e+04 -4.07212907e+04 -5.71163246e+04 | -1.85075298e+04 -4.07212907e+04 -5.71163246e+04 5 1.17404886e+04 1.64512980e+04 -2.30667746e+04 | 1.17404886e+04 1.64512980e+04 -2.30667746e+04 6 6.44123392e+04 -5.10065095e+04 3.57747891e+04 | 6.44123392e+04 -5.10065095e+04 3.57747891e+04 7 -5.76452981e+04 7.52765022e+04 4.44083101e+04 | -5.76452981e+04 7.52765022e+04 4.44083101e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf, PBC = FFT (Configuration in file "config-Hf-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 61151.1874153 2^p V(r_1,...,r_N) = 61151.1874153 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.62915108e+04 -1.32333014e+04 -4.95066609e+04 | -7.62915108e+04 -1.32333014e+04 -4.95066609e+04 1 3.53905138e+04 9.53470078e+03 -1.93930316e+04 | 3.53905138e+04 9.53470078e+03 -1.93930316e+04 2 7.21773229e+04 -2.27221934e+04 4.21905487e+04 | 7.21773229e+04 -2.27221934e+04 4.21905487e+04 3 -3.12763259e+04 2.64207940e+04 2.67091438e+04 | -3.12763259e+04 2.64207940e+04 2.67091438e+04 4 -7.62915108e+04 -1.32333014e+04 -4.95066609e+04 | -7.62915108e+04 -1.32333014e+04 -4.95066609e+04 5 3.53905138e+04 9.53470078e+03 -1.93930316e+04 | 3.53905138e+04 9.53470078e+03 -1.93930316e+04 6 7.21773229e+04 -2.27221934e+04 4.21905487e+04 | 7.21773229e+04 -2.27221934e+04 4.21905487e+04 7 -3.12763259e+04 2.64207940e+04 2.67091438e+04 | -3.12763259e+04 2.64207940e+04 2.67091438e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TTT (Configuration in file "config-Hg-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17557618.0309 2^p V(r_1,...,r_N) = 17557618.0309 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.12345311e+06 -1.40134473e+07 3.00441770e+06 | -6.12345311e+06 -1.40134473e+07 3.00441770e+06 1 6.13538748e+06 1.39438899e+07 -3.23405234e+06 | 6.13538748e+06 1.39438899e+07 -3.23405234e+06 2 2.16555139e+07 -1.23927212e+07 4.11899917e+06 | 2.16555139e+07 -1.23927212e+07 4.11899917e+06 3 -2.16674483e+07 1.24622786e+07 -3.88936454e+06 | -2.16674483e+07 1.24622786e+07 -3.88936454e+06 4 -6.12345311e+06 -1.40134473e+07 3.00441770e+06 | -6.12345311e+06 -1.40134473e+07 3.00441770e+06 5 6.13538748e+06 1.39438899e+07 -3.23405234e+06 | 6.13538748e+06 1.39438899e+07 -3.23405234e+06 6 2.16555139e+07 -1.23927212e+07 4.11899917e+06 | 2.16555139e+07 -1.23927212e+07 4.11899917e+06 7 -2.16674483e+07 1.24622786e+07 -3.88936454e+06 | -2.16674483e+07 1.24622786e+07 -3.88936454e+06 8 -6.12345311e+06 -1.40134473e+07 3.00441770e+06 | -6.12345311e+06 -1.40134473e+07 3.00441770e+06 9 6.13538748e+06 1.39438899e+07 -3.23405234e+06 | 6.13538748e+06 1.39438899e+07 -3.23405234e+06 10 2.16555139e+07 -1.23927212e+07 4.11899917e+06 | 2.16555139e+07 -1.23927212e+07 4.11899917e+06 11 -2.16674483e+07 1.24622786e+07 -3.88936454e+06 | -2.16674483e+07 1.24622786e+07 -3.88936454e+06 12 -6.12345311e+06 -1.40134473e+07 3.00441770e+06 | -6.12345311e+06 -1.40134473e+07 3.00441770e+06 13 6.13538748e+06 1.39438899e+07 -3.23405234e+06 | 6.13538748e+06 1.39438899e+07 -3.23405234e+06 14 2.16555139e+07 -1.23927212e+07 4.11899917e+06 | 2.16555139e+07 -1.23927212e+07 4.11899917e+06 15 -2.16674483e+07 1.24622786e+07 -3.88936454e+06 | -2.16674483e+07 1.24622786e+07 -3.88936454e+06 16 -6.12345311e+06 -1.40134473e+07 3.00441770e+06 | -6.12345311e+06 -1.40134473e+07 3.00441770e+06 17 6.13538748e+06 1.39438899e+07 -3.23405234e+06 | 6.13538748e+06 1.39438899e+07 -3.23405234e+06 18 2.16555139e+07 -1.23927212e+07 4.11899917e+06 | 2.16555139e+07 -1.23927212e+07 4.11899917e+06 19 -2.16674483e+07 1.24622786e+07 -3.88936454e+06 | -2.16674483e+07 1.24622786e+07 -3.88936454e+06 20 -6.12345311e+06 -1.40134473e+07 3.00441770e+06 | -6.12345311e+06 -1.40134473e+07 3.00441770e+06 21 6.13538748e+06 1.39438899e+07 -3.23405234e+06 | 6.13538748e+06 1.39438899e+07 -3.23405234e+06 22 2.16555139e+07 -1.23927212e+07 4.11899917e+06 | 2.16555139e+07 -1.23927212e+07 4.11899917e+06 23 -2.16674483e+07 1.24622786e+07 -3.88936454e+06 | -2.16674483e+07 1.24622786e+07 -3.88936454e+06 24 -6.12345311e+06 -1.40134473e+07 3.00441770e+06 | -6.12345311e+06 -1.40134473e+07 3.00441770e+06 25 6.13538748e+06 1.39438899e+07 -3.23405234e+06 | 6.13538748e+06 1.39438899e+07 -3.23405234e+06 26 2.16555139e+07 -1.23927212e+07 4.11899917e+06 | 2.16555139e+07 -1.23927212e+07 4.11899917e+06 27 -2.16674483e+07 1.24622786e+07 -3.88936454e+06 | -2.16674483e+07 1.24622786e+07 -3.88936454e+06 28 -6.12345311e+06 -1.40134473e+07 3.00441770e+06 | -6.12345311e+06 -1.40134473e+07 3.00441770e+06 29 6.13538748e+06 1.39438899e+07 -3.23405234e+06 | 6.13538748e+06 1.39438899e+07 -3.23405234e+06 30 2.16555139e+07 -1.23927212e+07 4.11899917e+06 | 2.16555139e+07 -1.23927212e+07 4.11899917e+06 31 -2.16674483e+07 1.24622786e+07 -3.88936454e+06 | -2.16674483e+07 1.24622786e+07 -3.88936454e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TTF (Configuration in file "config-Hg-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 99.5266431789 2^p V(r_1,...,r_N) = 99.5266431789 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.16596938e-01 8.76961066e+00 -3.19790468e+01 | -7.16596938e-01 8.76961066e+00 -3.19790468e+01 1 -7.92503333e+00 -1.11752231e+01 -1.77402816e+01 | -7.92503333e+00 -1.11752231e+01 -1.77402816e+01 2 5.41087196e+01 -4.41580777e+01 1.69093215e+01 | 5.41087196e+01 -4.41580777e+01 1.69093215e+01 3 -4.54670893e+01 4.65636901e+01 3.28100069e+01 | -4.54670893e+01 4.65636901e+01 3.28100069e+01 4 -7.16596938e-01 8.76961066e+00 -3.19790468e+01 | -7.16596938e-01 8.76961066e+00 -3.19790468e+01 5 -7.92503333e+00 -1.11752231e+01 -1.77402816e+01 | -7.92503333e+00 -1.11752231e+01 -1.77402816e+01 6 5.41087196e+01 -4.41580777e+01 1.69093215e+01 | 5.41087196e+01 -4.41580777e+01 1.69093215e+01 7 -4.54670893e+01 4.65636901e+01 3.28100069e+01 | -4.54670893e+01 4.65636901e+01 3.28100069e+01 8 -7.16596938e-01 8.76961066e+00 -3.19790468e+01 | -7.16596938e-01 8.76961066e+00 -3.19790468e+01 9 -7.92503333e+00 -1.11752231e+01 -1.77402816e+01 | -7.92503333e+00 -1.11752231e+01 -1.77402816e+01 10 5.41087196e+01 -4.41580777e+01 1.69093215e+01 | 5.41087196e+01 -4.41580777e+01 1.69093215e+01 11 -4.54670893e+01 4.65636901e+01 3.28100069e+01 | -4.54670893e+01 4.65636901e+01 3.28100069e+01 12 -7.16596938e-01 8.76961066e+00 -3.19790468e+01 | -7.16596938e-01 8.76961066e+00 -3.19790468e+01 13 -7.92503333e+00 -1.11752231e+01 -1.77402816e+01 | -7.92503333e+00 -1.11752231e+01 -1.77402816e+01 14 5.41087196e+01 -4.41580777e+01 1.69093215e+01 | 5.41087196e+01 -4.41580777e+01 1.69093215e+01 15 -4.54670893e+01 4.65636901e+01 3.28100069e+01 | -4.54670893e+01 4.65636901e+01 3.28100069e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TFT (Configuration in file "config-Hg-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 126.083277002 2^p V(r_1,...,r_N) = 126.083277002 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.81339990e+01 -1.75308340e+01 -1.99633580e+01 | -1.81339990e+01 -1.75308340e+01 -1.99633580e+01 1 1.50636016e+02 1.66558512e+01 -1.46332638e+02 | 1.50636016e+02 1.66558512e+01 -1.46332638e+02 2 1.60773431e+01 -2.56833372e+00 1.54853888e+01 | 1.60773431e+01 -2.56833372e+00 1.54853888e+01 3 -1.48579360e+02 3.44331657e+00 1.50810607e+02 | -1.48579360e+02 3.44331657e+00 1.50810607e+02 4 -1.81339990e+01 -1.75308340e+01 -1.99633580e+01 | -1.81339990e+01 -1.75308340e+01 -1.99633580e+01 5 1.50636016e+02 1.66558512e+01 -1.46332638e+02 | 1.50636016e+02 1.66558512e+01 -1.46332638e+02 6 1.60773431e+01 -2.56833372e+00 1.54853888e+01 | 1.60773431e+01 -2.56833372e+00 1.54853888e+01 7 -1.48579360e+02 3.44331657e+00 1.50810607e+02 | -1.48579360e+02 3.44331657e+00 1.50810607e+02 8 -1.81339990e+01 -1.75308340e+01 -1.99633580e+01 | -1.81339990e+01 -1.75308340e+01 -1.99633580e+01 9 1.50636016e+02 1.66558512e+01 -1.46332638e+02 | 1.50636016e+02 1.66558512e+01 -1.46332638e+02 10 1.60773431e+01 -2.56833372e+00 1.54853888e+01 | 1.60773431e+01 -2.56833372e+00 1.54853888e+01 11 -1.48579360e+02 3.44331657e+00 1.50810607e+02 | -1.48579360e+02 3.44331657e+00 1.50810607e+02 12 -1.81339990e+01 -1.75308340e+01 -1.99633580e+01 | -1.81339990e+01 -1.75308340e+01 -1.99633580e+01 13 1.50636016e+02 1.66558512e+01 -1.46332638e+02 | 1.50636016e+02 1.66558512e+01 -1.46332638e+02 14 1.60773431e+01 -2.56833372e+00 1.54853888e+01 | 1.60773431e+01 -2.56833372e+00 1.54853888e+01 15 -1.48579360e+02 3.44331657e+00 1.50810607e+02 | -1.48579360e+02 3.44331657e+00 1.50810607e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TFF (Configuration in file "config-Hg-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7.50602351502 2^p V(r_1,...,r_N) = 7.50602351502 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.02216511e+01 -1.51489938e+01 -3.31191027e+00 | 1.02216511e+01 -1.51489938e+01 -3.31191027e+00 1 -7.98828034e+00 1.23295897e+01 -6.34659900e+00 | -7.98828034e+00 1.23295897e+01 -6.34659900e+00 2 -6.76735024e-01 -2.02204068e+00 3.56120872e+00 | -6.76735024e-01 -2.02204068e+00 3.56120872e+00 3 -1.55663576e+00 4.84144477e+00 6.09730055e+00 | -1.55663576e+00 4.84144477e+00 6.09730055e+00 4 1.02216511e+01 -1.51489938e+01 -3.31191027e+00 | 1.02216511e+01 -1.51489938e+01 -3.31191027e+00 5 -7.98828034e+00 1.23295897e+01 -6.34659900e+00 | -7.98828034e+00 1.23295897e+01 -6.34659900e+00 6 -6.76735024e-01 -2.02204068e+00 3.56120872e+00 | -6.76735024e-01 -2.02204068e+00 3.56120872e+00 7 -1.55663576e+00 4.84144477e+00 6.09730055e+00 | -1.55663576e+00 4.84144477e+00 6.09730055e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FTT (Configuration in file "config-Hg-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 56.0796726275 2^p V(r_1,...,r_N) = 56.0796726275 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.27626768e+01 -3.24778194e+01 -1.32437808e+01 | -2.27626768e+01 -3.24778194e+01 -1.32437808e+01 1 5.56846199e+01 2.67793303e+01 -1.76558637e+01 | 5.56846199e+01 2.67793303e+01 -1.76558637e+01 2 7.14372957e+00 -5.86998888e+00 -8.80447070e-01 | 7.14372957e+00 -5.86998888e+00 -8.80447070e-01 3 -4.00656727e+01 1.15684780e+01 3.17800916e+01 | -4.00656727e+01 1.15684780e+01 3.17800916e+01 4 -2.27626768e+01 -3.24778194e+01 -1.32437808e+01 | -2.27626768e+01 -3.24778194e+01 -1.32437808e+01 5 5.56846199e+01 2.67793303e+01 -1.76558637e+01 | 5.56846199e+01 2.67793303e+01 -1.76558637e+01 6 7.14372957e+00 -5.86998888e+00 -8.80447070e-01 | 7.14372957e+00 -5.86998888e+00 -8.80447070e-01 7 -4.00656727e+01 1.15684780e+01 3.17800916e+01 | -4.00656727e+01 1.15684780e+01 3.17800916e+01 8 -2.27626768e+01 -3.24778194e+01 -1.32437808e+01 | -2.27626768e+01 -3.24778194e+01 -1.32437808e+01 9 5.56846199e+01 2.67793303e+01 -1.76558637e+01 | 5.56846199e+01 2.67793303e+01 -1.76558637e+01 10 7.14372957e+00 -5.86998888e+00 -8.80447070e-01 | 7.14372957e+00 -5.86998888e+00 -8.80447070e-01 11 -4.00656727e+01 1.15684780e+01 3.17800916e+01 | -4.00656727e+01 1.15684780e+01 3.17800916e+01 12 -2.27626768e+01 -3.24778194e+01 -1.32437808e+01 | -2.27626768e+01 -3.24778194e+01 -1.32437808e+01 13 5.56846199e+01 2.67793303e+01 -1.76558637e+01 | 5.56846199e+01 2.67793303e+01 -1.76558637e+01 14 7.14372957e+00 -5.86998888e+00 -8.80447070e-01 | 7.14372957e+00 -5.86998888e+00 -8.80447070e-01 15 -4.00656727e+01 1.15684780e+01 3.17800916e+01 | -4.00656727e+01 1.15684780e+01 3.17800916e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FTF (Configuration in file "config-Hg-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 66.3441406325 2^p V(r_1,...,r_N) = 66.3441406325 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.58109883e+02 1.53155688e+02 4.51773635e+01 | -1.58109883e+02 1.53155688e+02 4.51773635e+01 1 1.51630088e+02 -1.42694146e+02 -7.68738773e+01 | 1.51630088e+02 -1.42694146e+02 -7.68738773e+01 2 1.58382745e+01 4.94898914e+00 1.46668711e+01 | 1.58382745e+01 4.94898914e+00 1.46668711e+01 3 -9.35847973e+00 -1.54105313e+01 1.70296426e+01 | -9.35847973e+00 -1.54105313e+01 1.70296426e+01 4 -1.58109883e+02 1.53155688e+02 4.51773635e+01 | -1.58109883e+02 1.53155688e+02 4.51773635e+01 5 1.51630088e+02 -1.42694146e+02 -7.68738773e+01 | 1.51630088e+02 -1.42694146e+02 -7.68738773e+01 6 1.58382745e+01 4.94898914e+00 1.46668711e+01 | 1.58382745e+01 4.94898914e+00 1.46668711e+01 7 -9.35847973e+00 -1.54105313e+01 1.70296426e+01 | -9.35847973e+00 -1.54105313e+01 1.70296426e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FFT (Configuration in file "config-Hg-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.15938755813 2^p V(r_1,...,r_N) = 5.15938755813 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.29073599e+01 -2.22099956e+00 1.13645024e+01 | -1.29073599e+01 -2.22099956e+00 1.13645024e+01 1 1.70897368e+00 1.77887838e+00 1.31122547e-01 | 1.70897368e+00 1.77887838e+00 1.31122547e-01 2 1.26779314e+01 -2.65285275e+00 -9.88180287e+00 | 1.26779314e+01 -2.65285275e+00 -9.88180287e+00 3 -1.47954517e+00 3.09497393e+00 -1.61382208e+00 | -1.47954517e+00 3.09497393e+00 -1.61382208e+00 4 -1.29073599e+01 -2.22099956e+00 1.13645024e+01 | -1.29073599e+01 -2.22099956e+00 1.13645024e+01 5 1.70897368e+00 1.77887838e+00 1.31122547e-01 | 1.70897368e+00 1.77887838e+00 1.31122547e-01 6 1.26779314e+01 -2.65285275e+00 -9.88180287e+00 | 1.26779314e+01 -2.65285275e+00 -9.88180287e+00 7 -1.47954517e+00 3.09497393e+00 -1.61382208e+00 | -1.47954517e+00 3.09497393e+00 -1.61382208e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ho, PBC = TTT (Configuration in file "config-Ho-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1351098312.52 2^p V(r_1,...,r_N) = 1351098312.52 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.18771473e+07 -3.03113236e+07 -9.01826205e+07 | -6.18771473e+07 -3.03113236e+07 -9.01826205e+07 1 5.71734335e+08 5.99406199e+08 -9.54722098e+08 | 5.71734335e+08 5.99406199e+08 -9.54722098e+08 2 5.77089006e+08 -9.22597334e+08 -1.53954338e+08 | 5.77089006e+08 -9.22597334e+08 -1.53954338e+08 3 -1.08694619e+09 3.53502459e+08 1.19885906e+09 | -1.08694619e+09 3.53502459e+08 1.19885906e+09 4 -6.18771473e+07 -3.03113236e+07 -9.01826205e+07 | -6.18771473e+07 -3.03113236e+07 -9.01826205e+07 5 5.71734335e+08 5.99406199e+08 -9.54722098e+08 | 5.71734335e+08 5.99406199e+08 -9.54722098e+08 6 5.77089006e+08 -9.22597334e+08 -1.53954338e+08 | 5.77089006e+08 -9.22597334e+08 -1.53954338e+08 7 -1.08694619e+09 3.53502459e+08 1.19885906e+09 | -1.08694619e+09 3.53502459e+08 1.19885906e+09 8 -6.18771473e+07 -3.03113236e+07 -9.01826205e+07 | -6.18771473e+07 -3.03113236e+07 -9.01826205e+07 9 5.71734335e+08 5.99406199e+08 -9.54722098e+08 | 5.71734335e+08 5.99406199e+08 -9.54722098e+08 10 5.77089006e+08 -9.22597334e+08 -1.53954338e+08 | 5.77089006e+08 -9.22597334e+08 -1.53954338e+08 11 -1.08694619e+09 3.53502459e+08 1.19885906e+09 | -1.08694619e+09 3.53502459e+08 1.19885906e+09 12 -6.18771473e+07 -3.03113236e+07 -9.01826205e+07 | -6.18771473e+07 -3.03113236e+07 -9.01826205e+07 13 5.71734335e+08 5.99406199e+08 -9.54722098e+08 | 5.71734335e+08 5.99406199e+08 -9.54722098e+08 14 5.77089006e+08 -9.22597334e+08 -1.53954338e+08 | 5.77089006e+08 -9.22597334e+08 -1.53954338e+08 15 -1.08694619e+09 3.53502459e+08 1.19885906e+09 | -1.08694619e+09 3.53502459e+08 1.19885906e+09 16 -6.18771473e+07 -3.03113236e+07 -9.01826205e+07 | -6.18771473e+07 -3.03113236e+07 -9.01826205e+07 17 5.71734335e+08 5.99406199e+08 -9.54722098e+08 | 5.71734335e+08 5.99406199e+08 -9.54722098e+08 18 5.77089006e+08 -9.22597334e+08 -1.53954338e+08 | 5.77089006e+08 -9.22597334e+08 -1.53954338e+08 19 -1.08694619e+09 3.53502459e+08 1.19885906e+09 | -1.08694619e+09 3.53502459e+08 1.19885906e+09 20 -6.18771473e+07 -3.03113236e+07 -9.01826205e+07 | -6.18771473e+07 -3.03113236e+07 -9.01826205e+07 21 5.71734335e+08 5.99406199e+08 -9.54722098e+08 | 5.71734335e+08 5.99406199e+08 -9.54722098e+08 22 5.77089006e+08 -9.22597334e+08 -1.53954338e+08 | 5.77089006e+08 -9.22597334e+08 -1.53954338e+08 23 -1.08694619e+09 3.53502459e+08 1.19885906e+09 | -1.08694619e+09 3.53502459e+08 1.19885906e+09 24 -6.18771473e+07 -3.03113236e+07 -9.01826205e+07 | -6.18771473e+07 -3.03113236e+07 -9.01826205e+07 25 5.71734335e+08 5.99406199e+08 -9.54722098e+08 | 5.71734335e+08 5.99406199e+08 -9.54722098e+08 26 5.77089006e+08 -9.22597334e+08 -1.53954338e+08 | 5.77089006e+08 -9.22597334e+08 -1.53954338e+08 27 -1.08694619e+09 3.53502459e+08 1.19885906e+09 | -1.08694619e+09 3.53502459e+08 1.19885906e+09 28 -6.18771473e+07 -3.03113236e+07 -9.01826205e+07 | -6.18771473e+07 -3.03113236e+07 -9.01826205e+07 29 5.71734335e+08 5.99406199e+08 -9.54722098e+08 | 5.71734335e+08 5.99406199e+08 -9.54722098e+08 30 5.77089006e+08 -9.22597334e+08 -1.53954338e+08 | 5.77089006e+08 -9.22597334e+08 -1.53954338e+08 31 -1.08694619e+09 3.53502459e+08 1.19885906e+09 | -1.08694619e+09 3.53502459e+08 1.19885906e+09 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ho, PBC = TTF (Configuration in file "config-Ho-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 113067.894513 2^p V(r_1,...,r_N) = 113067.894513 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.72569663e+04 3.44882649e+04 -1.05721262e+04 | 2.72569663e+04 3.44882649e+04 -1.05721262e+04 1 -2.09215159e+04 -3.19769655e+04 -1.97871639e+04 | -2.09215159e+04 -3.19769655e+04 -1.97871639e+04 2 1.45584720e+04 -3.76854062e+04 1.35201208e+04 | 1.45584720e+04 -3.76854062e+04 1.35201208e+04 3 -2.08939224e+04 3.51741068e+04 1.68391694e+04 | -2.08939224e+04 3.51741068e+04 1.68391694e+04 4 2.72569663e+04 3.44882649e+04 -1.05721262e+04 | 2.72569663e+04 3.44882649e+04 -1.05721262e+04 5 -2.09215159e+04 -3.19769655e+04 -1.97871639e+04 | -2.09215159e+04 -3.19769655e+04 -1.97871639e+04 6 1.45584720e+04 -3.76854062e+04 1.35201208e+04 | 1.45584720e+04 -3.76854062e+04 1.35201208e+04 7 -2.08939224e+04 3.51741068e+04 1.68391694e+04 | -2.08939224e+04 3.51741068e+04 1.68391694e+04 8 2.72569663e+04 3.44882649e+04 -1.05721262e+04 | 2.72569663e+04 3.44882649e+04 -1.05721262e+04 9 -2.09215159e+04 -3.19769655e+04 -1.97871639e+04 | -2.09215159e+04 -3.19769655e+04 -1.97871639e+04 10 1.45584720e+04 -3.76854062e+04 1.35201208e+04 | 1.45584720e+04 -3.76854062e+04 1.35201208e+04 11 -2.08939224e+04 3.51741068e+04 1.68391694e+04 | -2.08939224e+04 3.51741068e+04 1.68391694e+04 12 2.72569663e+04 3.44882649e+04 -1.05721262e+04 | 2.72569663e+04 3.44882649e+04 -1.05721262e+04 13 -2.09215159e+04 -3.19769655e+04 -1.97871639e+04 | -2.09215159e+04 -3.19769655e+04 -1.97871639e+04 14 1.45584720e+04 -3.76854062e+04 1.35201208e+04 | 1.45584720e+04 -3.76854062e+04 1.35201208e+04 15 -2.08939224e+04 3.51741068e+04 1.68391694e+04 | -2.08939224e+04 3.51741068e+04 1.68391694e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ho, PBC = TFT (Configuration in file "config-Ho-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 133356.161089 2^p V(r_1,...,r_N) = 133356.161089 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.59347453e+04 -1.34222273e+04 -7.23264439e+04 | 6.59347453e+04 -1.34222273e+04 -7.23264439e+04 1 -1.65879257e+04 1.45032502e+04 2.59505015e+04 | -1.65879257e+04 1.45032502e+04 2.59505015e+04 2 -8.63040134e+04 -4.09545450e+04 5.67958914e+04 | -8.63040134e+04 -4.09545450e+04 5.67958914e+04 3 3.69571937e+04 3.98735221e+04 -1.04199489e+04 | 3.69571937e+04 3.98735221e+04 -1.04199489e+04 4 6.59347453e+04 -1.34222273e+04 -7.23264439e+04 | 6.59347453e+04 -1.34222273e+04 -7.23264439e+04 5 -1.65879257e+04 1.45032502e+04 2.59505015e+04 | -1.65879257e+04 1.45032502e+04 2.59505015e+04 6 -8.63040134e+04 -4.09545450e+04 5.67958914e+04 | -8.63040134e+04 -4.09545450e+04 5.67958914e+04 7 3.69571937e+04 3.98735221e+04 -1.04199489e+04 | 3.69571937e+04 3.98735221e+04 -1.04199489e+04 8 6.59347453e+04 -1.34222273e+04 -7.23264439e+04 | 6.59347453e+04 -1.34222273e+04 -7.23264439e+04 9 -1.65879257e+04 1.45032502e+04 2.59505015e+04 | -1.65879257e+04 1.45032502e+04 2.59505015e+04 10 -8.63040134e+04 -4.09545450e+04 5.67958914e+04 | -8.63040134e+04 -4.09545450e+04 5.67958914e+04 11 3.69571937e+04 3.98735221e+04 -1.04199489e+04 | 3.69571937e+04 3.98735221e+04 -1.04199489e+04 12 6.59347453e+04 -1.34222273e+04 -7.23264439e+04 | 6.59347453e+04 -1.34222273e+04 -7.23264439e+04 13 -1.65879257e+04 1.45032502e+04 2.59505015e+04 | -1.65879257e+04 1.45032502e+04 2.59505015e+04 14 -8.63040134e+04 -4.09545450e+04 5.67958914e+04 | -8.63040134e+04 -4.09545450e+04 5.67958914e+04 15 3.69571937e+04 3.98735221e+04 -1.04199489e+04 | 3.69571937e+04 3.98735221e+04 -1.04199489e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ho, PBC = TFF (Configuration in file "config-Ho-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16241.7819561 2^p V(r_1,...,r_N) = 16241.7819561 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.05800380e+02 -3.16561493e+03 -2.44427123e+03 | -2.05800380e+02 -3.16561493e+03 -2.44427123e+03 1 -1.28170747e+03 2.98447065e+03 -4.59304933e+03 | -1.28170747e+03 2.98447065e+03 -4.59304933e+03 2 1.94376226e+04 -2.57248293e+04 7.54549098e+03 | 1.94376226e+04 -2.57248293e+04 7.54549098e+03 3 -1.79501148e+04 2.59059736e+04 -5.08170424e+02 | -1.79501148e+04 2.59059736e+04 -5.08170424e+02 4 -2.05800380e+02 -3.16561493e+03 -2.44427123e+03 | -2.05800380e+02 -3.16561493e+03 -2.44427123e+03 5 -1.28170747e+03 2.98447065e+03 -4.59304933e+03 | -1.28170747e+03 2.98447065e+03 -4.59304933e+03 6 1.94376226e+04 -2.57248293e+04 7.54549098e+03 | 1.94376226e+04 -2.57248293e+04 7.54549098e+03 7 -1.79501148e+04 2.59059736e+04 -5.08170424e+02 | -1.79501148e+04 2.59059736e+04 -5.08170424e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ho, PBC = FTT (Configuration in file "config-Ho-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 107589.127879 2^p V(r_1,...,r_N) = 107589.127879 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.23937670e+04 -4.27298349e+04 -2.28558890e+04 | -1.23937670e+04 -4.27298349e+04 -2.28558890e+04 1 1.74112981e+04 5.87665827e+04 -4.78419746e+04 | 1.74112981e+04 5.87665827e+04 -4.78419746e+04 2 1.08174358e+04 -5.05669172e+04 5.24160937e+04 | 1.08174358e+04 -5.05669172e+04 5.24160937e+04 3 -1.58349669e+04 3.45301694e+04 1.82817699e+04 | -1.58349669e+04 3.45301694e+04 1.82817699e+04 4 -1.23937670e+04 -4.27298349e+04 -2.28558890e+04 | -1.23937670e+04 -4.27298349e+04 -2.28558890e+04 5 1.74112981e+04 5.87665827e+04 -4.78419746e+04 | 1.74112981e+04 5.87665827e+04 -4.78419746e+04 6 1.08174358e+04 -5.05669172e+04 5.24160937e+04 | 1.08174358e+04 -5.05669172e+04 5.24160937e+04 7 -1.58349669e+04 3.45301694e+04 1.82817699e+04 | -1.58349669e+04 3.45301694e+04 1.82817699e+04 8 -1.23937670e+04 -4.27298349e+04 -2.28558890e+04 | -1.23937670e+04 -4.27298349e+04 -2.28558890e+04 9 1.74112981e+04 5.87665827e+04 -4.78419746e+04 | 1.74112981e+04 5.87665827e+04 -4.78419746e+04 10 1.08174358e+04 -5.05669172e+04 5.24160937e+04 | 1.08174358e+04 -5.05669172e+04 5.24160937e+04 11 -1.58349669e+04 3.45301694e+04 1.82817699e+04 | -1.58349669e+04 3.45301694e+04 1.82817699e+04 12 -1.23937670e+04 -4.27298349e+04 -2.28558890e+04 | -1.23937670e+04 -4.27298349e+04 -2.28558890e+04 13 1.74112981e+04 5.87665827e+04 -4.78419746e+04 | 1.74112981e+04 5.87665827e+04 -4.78419746e+04 14 1.08174358e+04 -5.05669172e+04 5.24160937e+04 | 1.08174358e+04 -5.05669172e+04 5.24160937e+04 15 -1.58349669e+04 3.45301694e+04 1.82817699e+04 | -1.58349669e+04 3.45301694e+04 1.82817699e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ho, PBC = FTF (Configuration in file "config-Ho-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 56172.1228955 2^p V(r_1,...,r_N) = 56172.1228955 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.48854231e+04 -2.85310809e+04 -3.50662269e+04 | -1.48854231e+04 -2.85310809e+04 -3.50662269e+04 1 2.80494986e+04 6.92004565e+03 -2.59641479e+04 | 2.80494986e+04 6.92004565e+03 -2.59641479e+04 2 5.79398475e+04 -6.52044962e+04 3.19760333e+04 | 5.79398475e+04 -6.52044962e+04 3.19760333e+04 3 -7.11039230e+04 8.68155315e+04 2.90543416e+04 | -7.11039230e+04 8.68155315e+04 2.90543416e+04 4 -1.48854231e+04 -2.85310809e+04 -3.50662269e+04 | -1.48854231e+04 -2.85310809e+04 -3.50662269e+04 5 2.80494986e+04 6.92004565e+03 -2.59641479e+04 | 2.80494986e+04 6.92004565e+03 -2.59641479e+04 6 5.79398475e+04 -6.52044962e+04 3.19760333e+04 | 5.79398475e+04 -6.52044962e+04 3.19760333e+04 7 -7.11039230e+04 8.68155315e+04 2.90543416e+04 | -7.11039230e+04 8.68155315e+04 2.90543416e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ho, PBC = FFT (Configuration in file "config-Ho-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 39646.089641 2^p V(r_1,...,r_N) = 39646.089641 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.57034049e+04 -2.05636551e+04 6.51292012e+04 | -6.57034049e+04 -2.05636551e+04 6.51292012e+04 1 7.83762456e+03 4.19884591e+03 -2.88740960e+03 | 7.83762456e+03 4.19884591e+03 -2.88740960e+03 2 7.11309051e+04 5.63001483e+03 -6.62747738e+04 | 7.11309051e+04 5.63001483e+03 -6.62747738e+04 3 -1.32651248e+04 1.07347943e+04 4.03298223e+03 | -1.32651248e+04 1.07347943e+04 4.03298223e+03 4 -6.57034049e+04 -2.05636551e+04 6.51292012e+04 | -6.57034049e+04 -2.05636551e+04 6.51292012e+04 5 7.83762456e+03 4.19884591e+03 -2.88740960e+03 | 7.83762456e+03 4.19884591e+03 -2.88740960e+03 6 7.11309051e+04 5.63001483e+03 -6.62747738e+04 | 7.11309051e+04 5.63001483e+03 -6.62747738e+04 7 -1.32651248e+04 1.07347943e+04 4.03298223e+03 | -1.32651248e+04 1.07347943e+04 4.03298223e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hs, PBC = TTT (Configuration in file "config-Hs-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 94084251.3543 2^p V(r_1,...,r_N) = 94084251.3543 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.21844469e+07 -8.14493380e+06 -2.23364147e+07 | -4.21844469e+07 -8.14493380e+06 -2.23364147e+07 1 5.15372505e+07 1.07264361e+08 -3.57152285e+07 | 5.15372505e+07 1.07264361e+08 -3.57152285e+07 2 -4.67710747e+06 -1.02200780e+08 4.96619546e+07 | -4.67710747e+06 -1.02200780e+08 4.96619546e+07 3 -4.67569617e+06 3.08135300e+06 8.38968860e+06 | -4.67569617e+06 3.08135300e+06 8.38968860e+06 4 -4.21844469e+07 -8.14493380e+06 -2.23364147e+07 | -4.21844469e+07 -8.14493380e+06 -2.23364147e+07 5 5.15372505e+07 1.07264361e+08 -3.57152285e+07 | 5.15372505e+07 1.07264361e+08 -3.57152285e+07 6 -4.67710747e+06 -1.02200780e+08 4.96619546e+07 | -4.67710747e+06 -1.02200780e+08 4.96619546e+07 7 -4.67569617e+06 3.08135300e+06 8.38968860e+06 | -4.67569617e+06 3.08135300e+06 8.38968860e+06 8 -4.21844469e+07 -8.14493380e+06 -2.23364147e+07 | -4.21844469e+07 -8.14493380e+06 -2.23364147e+07 9 5.15372505e+07 1.07264361e+08 -3.57152285e+07 | 5.15372505e+07 1.07264361e+08 -3.57152285e+07 10 -4.67710747e+06 -1.02200780e+08 4.96619546e+07 | -4.67710747e+06 -1.02200780e+08 4.96619546e+07 11 -4.67569617e+06 3.08135300e+06 8.38968860e+06 | -4.67569617e+06 3.08135300e+06 8.38968860e+06 12 -4.21844469e+07 -8.14493380e+06 -2.23364147e+07 | -4.21844469e+07 -8.14493380e+06 -2.23364147e+07 13 5.15372505e+07 1.07264361e+08 -3.57152285e+07 | 5.15372505e+07 1.07264361e+08 -3.57152285e+07 14 -4.67710747e+06 -1.02200780e+08 4.96619546e+07 | -4.67710747e+06 -1.02200780e+08 4.96619546e+07 15 -4.67569617e+06 3.08135300e+06 8.38968860e+06 | -4.67569617e+06 3.08135300e+06 8.38968860e+06 16 -4.21844469e+07 -8.14493380e+06 -2.23364147e+07 | -4.21844469e+07 -8.14493380e+06 -2.23364147e+07 17 5.15372505e+07 1.07264361e+08 -3.57152285e+07 | 5.15372505e+07 1.07264361e+08 -3.57152285e+07 18 -4.67710747e+06 -1.02200780e+08 4.96619546e+07 | -4.67710747e+06 -1.02200780e+08 4.96619546e+07 19 -4.67569617e+06 3.08135300e+06 8.38968860e+06 | -4.67569617e+06 3.08135300e+06 8.38968860e+06 20 -4.21844469e+07 -8.14493380e+06 -2.23364147e+07 | -4.21844469e+07 -8.14493380e+06 -2.23364147e+07 21 5.15372505e+07 1.07264361e+08 -3.57152285e+07 | 5.15372505e+07 1.07264361e+08 -3.57152285e+07 22 -4.67710747e+06 -1.02200780e+08 4.96619546e+07 | -4.67710747e+06 -1.02200780e+08 4.96619546e+07 23 -4.67569617e+06 3.08135300e+06 8.38968860e+06 | -4.67569617e+06 3.08135300e+06 8.38968860e+06 24 -4.21844469e+07 -8.14493380e+06 -2.23364147e+07 | -4.21844469e+07 -8.14493380e+06 -2.23364147e+07 25 5.15372505e+07 1.07264361e+08 -3.57152285e+07 | 5.15372505e+07 1.07264361e+08 -3.57152285e+07 26 -4.67710747e+06 -1.02200780e+08 4.96619546e+07 | -4.67710747e+06 -1.02200780e+08 4.96619546e+07 27 -4.67569617e+06 3.08135300e+06 8.38968860e+06 | -4.67569617e+06 3.08135300e+06 8.38968860e+06 28 -4.21844469e+07 -8.14493380e+06 -2.23364147e+07 | -4.21844469e+07 -8.14493380e+06 -2.23364147e+07 29 5.15372505e+07 1.07264361e+08 -3.57152285e+07 | 5.15372505e+07 1.07264361e+08 -3.57152285e+07 30 -4.67710747e+06 -1.02200780e+08 4.96619546e+07 | -4.67710747e+06 -1.02200780e+08 4.96619546e+07 31 -4.67569617e+06 3.08135300e+06 8.38968860e+06 | -4.67569617e+06 3.08135300e+06 8.38968860e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hs, PBC = TTF (Configuration in file "config-Hs-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19089.5148863 2^p V(r_1,...,r_N) = 19089.5148863 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.02139119e+04 -2.03986078e+04 5.49152334e+03 | 2.02139119e+04 -2.03986078e+04 5.49152334e+03 1 -2.02957784e+04 2.05434831e+04 -6.63626235e+03 | -2.02957784e+04 2.05434831e+04 -6.63626235e+03 2 5.03819718e+03 5.08319905e+03 2.40355699e+02 | 5.03819718e+03 5.08319905e+03 2.40355699e+02 3 -4.95633067e+03 -5.22807434e+03 9.04383315e+02 | -4.95633067e+03 -5.22807434e+03 9.04383315e+02 4 2.02139119e+04 -2.03986078e+04 5.49152334e+03 | 2.02139119e+04 -2.03986078e+04 5.49152334e+03 5 -2.02957784e+04 2.05434831e+04 -6.63626235e+03 | -2.02957784e+04 2.05434831e+04 -6.63626235e+03 6 5.03819718e+03 5.08319905e+03 2.40355699e+02 | 5.03819718e+03 5.08319905e+03 2.40355699e+02 7 -4.95633067e+03 -5.22807434e+03 9.04383315e+02 | -4.95633067e+03 -5.22807434e+03 9.04383315e+02 8 2.02139119e+04 -2.03986078e+04 5.49152334e+03 | 2.02139119e+04 -2.03986078e+04 5.49152334e+03 9 -2.02957784e+04 2.05434831e+04 -6.63626235e+03 | -2.02957784e+04 2.05434831e+04 -6.63626235e+03 10 5.03819718e+03 5.08319905e+03 2.40355699e+02 | 5.03819718e+03 5.08319905e+03 2.40355699e+02 11 -4.95633067e+03 -5.22807434e+03 9.04383315e+02 | -4.95633067e+03 -5.22807434e+03 9.04383315e+02 12 2.02139119e+04 -2.03986078e+04 5.49152334e+03 | 2.02139119e+04 -2.03986078e+04 5.49152334e+03 13 -2.02957784e+04 2.05434831e+04 -6.63626235e+03 | -2.02957784e+04 2.05434831e+04 -6.63626235e+03 14 5.03819718e+03 5.08319905e+03 2.40355699e+02 | 5.03819718e+03 5.08319905e+03 2.40355699e+02 15 -4.95633067e+03 -5.22807434e+03 9.04383315e+02 | -4.95633067e+03 -5.22807434e+03 9.04383315e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hs, PBC = TFT (Configuration in file "config-Hs-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11152.6036388 2^p V(r_1,...,r_N) = 11152.6036388 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.21576633e+03 -2.90095219e+03 -1.11266778e+04 | 8.21576633e+03 -2.90095219e+03 -1.11266778e+04 1 2.67018825e+03 1.37360875e+03 -2.74068943e+03 | 2.67018825e+03 1.37360875e+03 -2.74068943e+03 2 -9.23539415e+03 -5.60731574e+02 9.41603044e+03 | -9.23539415e+03 -5.60731574e+02 9.41603044e+03 3 -1.65056043e+03 2.08807501e+03 4.45133674e+03 | -1.65056043e+03 2.08807501e+03 4.45133674e+03 4 8.21576633e+03 -2.90095219e+03 -1.11266778e+04 | 8.21576633e+03 -2.90095219e+03 -1.11266778e+04 5 2.67018825e+03 1.37360875e+03 -2.74068943e+03 | 2.67018825e+03 1.37360875e+03 -2.74068943e+03 6 -9.23539415e+03 -5.60731574e+02 9.41603044e+03 | -9.23539415e+03 -5.60731574e+02 9.41603044e+03 7 -1.65056043e+03 2.08807501e+03 4.45133674e+03 | -1.65056043e+03 2.08807501e+03 4.45133674e+03 8 8.21576633e+03 -2.90095219e+03 -1.11266778e+04 | 8.21576633e+03 -2.90095219e+03 -1.11266778e+04 9 2.67018825e+03 1.37360875e+03 -2.74068943e+03 | 2.67018825e+03 1.37360875e+03 -2.74068943e+03 10 -9.23539415e+03 -5.60731574e+02 9.41603044e+03 | -9.23539415e+03 -5.60731574e+02 9.41603044e+03 11 -1.65056043e+03 2.08807501e+03 4.45133674e+03 | -1.65056043e+03 2.08807501e+03 4.45133674e+03 12 8.21576633e+03 -2.90095219e+03 -1.11266778e+04 | 8.21576633e+03 -2.90095219e+03 -1.11266778e+04 13 2.67018825e+03 1.37360875e+03 -2.74068943e+03 | 2.67018825e+03 1.37360875e+03 -2.74068943e+03 14 -9.23539415e+03 -5.60731574e+02 9.41603044e+03 | -9.23539415e+03 -5.60731574e+02 9.41603044e+03 15 -1.65056043e+03 2.08807501e+03 4.45133674e+03 | -1.65056043e+03 2.08807501e+03 4.45133674e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hs, PBC = TFF (Configuration in file "config-Hs-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3484.11886849 2^p V(r_1,...,r_N) = 3484.11886849 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.94095912e+03 -3.71432550e+03 -3.00664184e+03 | -3.94095912e+03 -3.71432550e+03 -3.00664184e+03 1 2.30787850e+03 3.88834512e+03 -1.70862055e+03 | 2.30787850e+03 3.88834512e+03 -1.70862055e+03 2 6.51323722e+02 -2.74827138e+03 3.04951955e+03 | 6.51323722e+02 -2.74827138e+03 3.04951955e+03 3 9.81756897e+02 2.57425175e+03 1.66574284e+03 | 9.81756897e+02 2.57425175e+03 1.66574284e+03 4 -3.94095912e+03 -3.71432550e+03 -3.00664184e+03 | -3.94095912e+03 -3.71432550e+03 -3.00664184e+03 5 2.30787850e+03 3.88834512e+03 -1.70862055e+03 | 2.30787850e+03 3.88834512e+03 -1.70862055e+03 6 6.51323722e+02 -2.74827138e+03 3.04951955e+03 | 6.51323722e+02 -2.74827138e+03 3.04951955e+03 7 9.81756897e+02 2.57425175e+03 1.66574284e+03 | 9.81756897e+02 2.57425175e+03 1.66574284e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hs, PBC = FTT (Configuration in file "config-Hs-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12857.7315841 2^p V(r_1,...,r_N) = 12857.7315841 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.99932701e+03 -8.41702999e+02 3.75201531e+03 | -3.99932701e+03 -8.41702999e+02 3.75201531e+03 1 1.22487332e+03 1.47310208e+02 -5.84705811e+02 | 1.22487332e+03 1.47310208e+02 -5.84705811e+02 2 1.40421291e+04 -1.12598230e+04 -2.28375220e+03 | 1.40421291e+04 -1.12598230e+04 -2.28375220e+03 3 -1.12676754e+04 1.19542158e+04 -8.83557305e+02 | -1.12676754e+04 1.19542158e+04 -8.83557305e+02 4 -3.99932701e+03 -8.41702999e+02 3.75201531e+03 | -3.99932701e+03 -8.41702999e+02 3.75201531e+03 5 1.22487332e+03 1.47310208e+02 -5.84705811e+02 | 1.22487332e+03 1.47310208e+02 -5.84705811e+02 6 1.40421291e+04 -1.12598230e+04 -2.28375220e+03 | 1.40421291e+04 -1.12598230e+04 -2.28375220e+03 7 -1.12676754e+04 1.19542158e+04 -8.83557305e+02 | -1.12676754e+04 1.19542158e+04 -8.83557305e+02 8 -3.99932701e+03 -8.41702999e+02 3.75201531e+03 | -3.99932701e+03 -8.41702999e+02 3.75201531e+03 9 1.22487332e+03 1.47310208e+02 -5.84705811e+02 | 1.22487332e+03 1.47310208e+02 -5.84705811e+02 10 1.40421291e+04 -1.12598230e+04 -2.28375220e+03 | 1.40421291e+04 -1.12598230e+04 -2.28375220e+03 11 -1.12676754e+04 1.19542158e+04 -8.83557305e+02 | -1.12676754e+04 1.19542158e+04 -8.83557305e+02 12 -3.99932701e+03 -8.41702999e+02 3.75201531e+03 | -3.99932701e+03 -8.41702999e+02 3.75201531e+03 13 1.22487332e+03 1.47310208e+02 -5.84705811e+02 | 1.22487332e+03 1.47310208e+02 -5.84705811e+02 14 1.40421291e+04 -1.12598230e+04 -2.28375220e+03 | 1.40421291e+04 -1.12598230e+04 -2.28375220e+03 15 -1.12676754e+04 1.19542158e+04 -8.83557305e+02 | -1.12676754e+04 1.19542158e+04 -8.83557305e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hs, PBC = FTF (Configuration in file "config-Hs-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 901.745638994 2^p V(r_1,...,r_N) = 901.745638994 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.68049678e+02 -1.25840987e+02 -4.68482765e+02 | -5.68049678e+02 -1.25840987e+02 -4.68482765e+02 1 3.82932927e+02 -6.58441356e+02 -1.17143660e+03 | 3.82932927e+02 -6.58441356e+02 -1.17143660e+03 2 1.13697359e+03 1.34111317e+03 1.19345015e+03 | 1.13697359e+03 1.34111317e+03 1.19345015e+03 3 -9.51856842e+02 -5.56830826e+02 4.46469212e+02 | -9.51856842e+02 -5.56830826e+02 4.46469212e+02 4 -5.68049678e+02 -1.25840987e+02 -4.68482765e+02 | -5.68049678e+02 -1.25840987e+02 -4.68482765e+02 5 3.82932927e+02 -6.58441356e+02 -1.17143660e+03 | 3.82932927e+02 -6.58441356e+02 -1.17143660e+03 6 1.13697359e+03 1.34111317e+03 1.19345015e+03 | 1.13697359e+03 1.34111317e+03 1.19345015e+03 7 -9.51856842e+02 -5.56830826e+02 4.46469212e+02 | -9.51856842e+02 -5.56830826e+02 4.46469212e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hs, PBC = FFT (Configuration in file "config-Hs-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5613.67605185 2^p V(r_1,...,r_N) = 5613.67605185 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.73797464e+03 -7.71729091e+03 -8.38774259e+03 | -2.73797464e+03 -7.71729091e+03 -8.38774259e+03 1 5.19332986e+03 2.18550675e+03 -3.97564279e+03 | 5.19332986e+03 2.18550675e+03 -3.97564279e+03 2 1.92266511e+03 -2.60247501e+03 1.11094919e+03 | 1.92266511e+03 -2.60247501e+03 1.11094919e+03 3 -4.37802033e+03 8.13425916e+03 1.12524362e+04 | -4.37802033e+03 8.13425916e+03 1.12524362e+04 4 -2.73797464e+03 -7.71729091e+03 -8.38774259e+03 | -2.73797464e+03 -7.71729091e+03 -8.38774259e+03 5 5.19332986e+03 2.18550675e+03 -3.97564279e+03 | 5.19332986e+03 2.18550675e+03 -3.97564279e+03 6 1.92266511e+03 -2.60247501e+03 1.11094919e+03 | 1.92266511e+03 -2.60247501e+03 1.11094919e+03 7 -4.37802033e+03 8.13425916e+03 1.12524362e+04 | -4.37802033e+03 8.13425916e+03 1.12524362e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = TTT (Configuration in file "config-I-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1968856586.77 2^p V(r_1,...,r_N) = 1968856586.77 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.02852001e+08 -2.51265183e+08 -3.18863124e+08 | -1.02852001e+08 -2.51265183e+08 -3.18863124e+08 1 2.49561315e+07 1.47255668e+07 -2.53780952e+07 | 2.49561315e+07 1.47255668e+07 -2.53780952e+07 2 3.03811483e+09 -3.01065085e+09 1.45402133e+09 | 3.03811483e+09 -3.01065085e+09 1.45402133e+09 3 -2.96021897e+09 3.24719046e+09 -1.10978011e+09 | -2.96021897e+09 3.24719046e+09 -1.10978011e+09 4 -1.02852001e+08 -2.51265183e+08 -3.18863124e+08 | -1.02852001e+08 -2.51265183e+08 -3.18863124e+08 5 2.49561315e+07 1.47255668e+07 -2.53780952e+07 | 2.49561315e+07 1.47255668e+07 -2.53780952e+07 6 3.03811483e+09 -3.01065085e+09 1.45402133e+09 | 3.03811483e+09 -3.01065085e+09 1.45402133e+09 7 -2.96021897e+09 3.24719046e+09 -1.10978011e+09 | -2.96021897e+09 3.24719046e+09 -1.10978011e+09 8 -1.02852001e+08 -2.51265183e+08 -3.18863124e+08 | -1.02852001e+08 -2.51265183e+08 -3.18863124e+08 9 2.49561315e+07 1.47255668e+07 -2.53780952e+07 | 2.49561315e+07 1.47255668e+07 -2.53780952e+07 10 3.03811483e+09 -3.01065085e+09 1.45402133e+09 | 3.03811483e+09 -3.01065085e+09 1.45402133e+09 11 -2.96021897e+09 3.24719046e+09 -1.10978011e+09 | -2.96021897e+09 3.24719046e+09 -1.10978011e+09 12 -1.02852001e+08 -2.51265183e+08 -3.18863124e+08 | -1.02852001e+08 -2.51265183e+08 -3.18863124e+08 13 2.49561315e+07 1.47255668e+07 -2.53780952e+07 | 2.49561315e+07 1.47255668e+07 -2.53780952e+07 14 3.03811483e+09 -3.01065085e+09 1.45402133e+09 | 3.03811483e+09 -3.01065085e+09 1.45402133e+09 15 -2.96021897e+09 3.24719046e+09 -1.10978011e+09 | -2.96021897e+09 3.24719046e+09 -1.10978011e+09 16 -1.02852001e+08 -2.51265183e+08 -3.18863124e+08 | -1.02852001e+08 -2.51265183e+08 -3.18863124e+08 17 2.49561315e+07 1.47255668e+07 -2.53780952e+07 | 2.49561315e+07 1.47255668e+07 -2.53780952e+07 18 3.03811483e+09 -3.01065085e+09 1.45402133e+09 | 3.03811483e+09 -3.01065085e+09 1.45402133e+09 19 -2.96021897e+09 3.24719046e+09 -1.10978011e+09 | -2.96021897e+09 3.24719046e+09 -1.10978011e+09 20 -1.02852001e+08 -2.51265183e+08 -3.18863124e+08 | -1.02852001e+08 -2.51265183e+08 -3.18863124e+08 21 2.49561315e+07 1.47255668e+07 -2.53780952e+07 | 2.49561315e+07 1.47255668e+07 -2.53780952e+07 22 3.03811483e+09 -3.01065085e+09 1.45402133e+09 | 3.03811483e+09 -3.01065085e+09 1.45402133e+09 23 -2.96021897e+09 3.24719046e+09 -1.10978011e+09 | -2.96021897e+09 3.24719046e+09 -1.10978011e+09 24 -1.02852001e+08 -2.51265183e+08 -3.18863124e+08 | -1.02852001e+08 -2.51265183e+08 -3.18863124e+08 25 2.49561315e+07 1.47255668e+07 -2.53780952e+07 | 2.49561315e+07 1.47255668e+07 -2.53780952e+07 26 3.03811483e+09 -3.01065085e+09 1.45402133e+09 | 3.03811483e+09 -3.01065085e+09 1.45402133e+09 27 -2.96021897e+09 3.24719046e+09 -1.10978011e+09 | -2.96021897e+09 3.24719046e+09 -1.10978011e+09 28 -1.02852001e+08 -2.51265183e+08 -3.18863124e+08 | -1.02852001e+08 -2.51265183e+08 -3.18863124e+08 29 2.49561315e+07 1.47255668e+07 -2.53780952e+07 | 2.49561315e+07 1.47255668e+07 -2.53780952e+07 30 3.03811483e+09 -3.01065085e+09 1.45402133e+09 | 3.03811483e+09 -3.01065085e+09 1.45402133e+09 31 -2.96021897e+09 3.24719046e+09 -1.10978011e+09 | -2.96021897e+09 3.24719046e+09 -1.10978011e+09 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = TTF (Configuration in file "config-I-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2362.63216068 2^p V(r_1,...,r_N) = 2362.63216068 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.05738486e+03 -9.06118759e+02 -7.19662416e+02 | -1.05738486e+03 -9.06118759e+02 -7.19662416e+02 1 6.25455609e+02 1.55358126e+03 -8.31107214e+02 | 6.25455609e+02 1.55358126e+03 -8.31107214e+02 2 1.76619117e+02 -3.91238866e+02 1.30580923e+03 | 1.76619117e+02 -3.91238866e+02 1.30580923e+03 3 2.55310139e+02 -2.56223634e+02 2.44960397e+02 | 2.55310139e+02 -2.56223634e+02 2.44960397e+02 4 -1.05738486e+03 -9.06118759e+02 -7.19662416e+02 | -1.05738486e+03 -9.06118759e+02 -7.19662416e+02 5 6.25455609e+02 1.55358126e+03 -8.31107214e+02 | 6.25455609e+02 1.55358126e+03 -8.31107214e+02 6 1.76619117e+02 -3.91238866e+02 1.30580923e+03 | 1.76619117e+02 -3.91238866e+02 1.30580923e+03 7 2.55310139e+02 -2.56223634e+02 2.44960397e+02 | 2.55310139e+02 -2.56223634e+02 2.44960397e+02 8 -1.05738486e+03 -9.06118759e+02 -7.19662416e+02 | -1.05738486e+03 -9.06118759e+02 -7.19662416e+02 9 6.25455609e+02 1.55358126e+03 -8.31107214e+02 | 6.25455609e+02 1.55358126e+03 -8.31107214e+02 10 1.76619117e+02 -3.91238866e+02 1.30580923e+03 | 1.76619117e+02 -3.91238866e+02 1.30580923e+03 11 2.55310139e+02 -2.56223634e+02 2.44960397e+02 | 2.55310139e+02 -2.56223634e+02 2.44960397e+02 12 -1.05738486e+03 -9.06118759e+02 -7.19662416e+02 | -1.05738486e+03 -9.06118759e+02 -7.19662416e+02 13 6.25455609e+02 1.55358126e+03 -8.31107214e+02 | 6.25455609e+02 1.55358126e+03 -8.31107214e+02 14 1.76619117e+02 -3.91238866e+02 1.30580923e+03 | 1.76619117e+02 -3.91238866e+02 1.30580923e+03 15 2.55310139e+02 -2.56223634e+02 2.44960397e+02 | 2.55310139e+02 -2.56223634e+02 2.44960397e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = TFT (Configuration in file "config-I-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16061.0512598 2^p V(r_1,...,r_N) = 16061.0512598 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.16286771e+03 -5.17794038e+03 1.86346327e+03 | -6.16286771e+03 -5.17794038e+03 1.86346327e+03 1 1.77888690e+04 2.47696257e+03 1.25811008e+04 | 1.77888690e+04 2.47696257e+03 1.25811008e+04 2 1.42940494e+03 -2.88701267e+03 -2.16526611e+03 | 1.42940494e+03 -2.88701267e+03 -2.16526611e+03 3 -1.30554062e+04 5.58799048e+03 -1.22792979e+04 | -1.30554062e+04 5.58799048e+03 -1.22792979e+04 4 -6.16286771e+03 -5.17794038e+03 1.86346327e+03 | -6.16286771e+03 -5.17794038e+03 1.86346327e+03 5 1.77888690e+04 2.47696257e+03 1.25811008e+04 | 1.77888690e+04 2.47696257e+03 1.25811008e+04 6 1.42940494e+03 -2.88701267e+03 -2.16526611e+03 | 1.42940494e+03 -2.88701267e+03 -2.16526611e+03 7 -1.30554062e+04 5.58799048e+03 -1.22792979e+04 | -1.30554062e+04 5.58799048e+03 -1.22792979e+04 8 -6.16286771e+03 -5.17794038e+03 1.86346327e+03 | -6.16286771e+03 -5.17794038e+03 1.86346327e+03 9 1.77888690e+04 2.47696257e+03 1.25811008e+04 | 1.77888690e+04 2.47696257e+03 1.25811008e+04 10 1.42940494e+03 -2.88701267e+03 -2.16526611e+03 | 1.42940494e+03 -2.88701267e+03 -2.16526611e+03 11 -1.30554062e+04 5.58799048e+03 -1.22792979e+04 | -1.30554062e+04 5.58799048e+03 -1.22792979e+04 12 -6.16286771e+03 -5.17794038e+03 1.86346327e+03 | -6.16286771e+03 -5.17794038e+03 1.86346327e+03 13 1.77888690e+04 2.47696257e+03 1.25811008e+04 | 1.77888690e+04 2.47696257e+03 1.25811008e+04 14 1.42940494e+03 -2.88701267e+03 -2.16526611e+03 | 1.42940494e+03 -2.88701267e+03 -2.16526611e+03 15 -1.30554062e+04 5.58799048e+03 -1.22792979e+04 | -1.30554062e+04 5.58799048e+03 -1.22792979e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = TFF (Configuration in file "config-I-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 845.335545819 2^p V(r_1,...,r_N) = 845.335545819 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.90660625e+02 -4.56531173e+02 -2.45658593e+02 | -2.90660625e+02 -4.56531173e+02 -2.45658593e+02 1 7.83412071e+02 6.81261667e+02 -9.80995486e+02 | 7.83412071e+02 6.81261667e+02 -9.80995486e+02 2 5.79934111e+02 -1.02467777e+03 4.13258513e+02 | 5.79934111e+02 -1.02467777e+03 4.13258513e+02 3 -1.07268556e+03 7.99947280e+02 8.13395566e+02 | -1.07268556e+03 7.99947280e+02 8.13395566e+02 4 -2.90660625e+02 -4.56531173e+02 -2.45658593e+02 | -2.90660625e+02 -4.56531173e+02 -2.45658593e+02 5 7.83412071e+02 6.81261667e+02 -9.80995486e+02 | 7.83412071e+02 6.81261667e+02 -9.80995486e+02 6 5.79934111e+02 -1.02467777e+03 4.13258513e+02 | 5.79934111e+02 -1.02467777e+03 4.13258513e+02 7 -1.07268556e+03 7.99947280e+02 8.13395566e+02 | -1.07268556e+03 7.99947280e+02 8.13395566e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = FTT (Configuration in file "config-I-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1695.51794066 2^p V(r_1,...,r_N) = 1695.51794066 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.10585047e+02 -4.31694018e+02 3.77294608e+02 | -6.10585047e+02 -4.31694018e+02 3.77294608e+02 1 6.97535640e+02 7.71692508e+02 -1.82348841e+02 | 6.97535640e+02 7.71692508e+02 -1.82348841e+02 2 3.18325521e+02 -4.59816649e+02 2.66908870e+02 | 3.18325521e+02 -4.59816649e+02 2.66908870e+02 3 -4.05276114e+02 1.19818159e+02 -4.61854636e+02 | -4.05276114e+02 1.19818159e+02 -4.61854636e+02 4 -6.10585047e+02 -4.31694018e+02 3.77294608e+02 | -6.10585047e+02 -4.31694018e+02 3.77294608e+02 5 6.97535640e+02 7.71692508e+02 -1.82348841e+02 | 6.97535640e+02 7.71692508e+02 -1.82348841e+02 6 3.18325521e+02 -4.59816649e+02 2.66908870e+02 | 3.18325521e+02 -4.59816649e+02 2.66908870e+02 7 -4.05276114e+02 1.19818159e+02 -4.61854636e+02 | -4.05276114e+02 1.19818159e+02 -4.61854636e+02 8 -6.10585047e+02 -4.31694018e+02 3.77294608e+02 | -6.10585047e+02 -4.31694018e+02 3.77294608e+02 9 6.97535640e+02 7.71692508e+02 -1.82348841e+02 | 6.97535640e+02 7.71692508e+02 -1.82348841e+02 10 3.18325521e+02 -4.59816649e+02 2.66908870e+02 | 3.18325521e+02 -4.59816649e+02 2.66908870e+02 11 -4.05276114e+02 1.19818159e+02 -4.61854636e+02 | -4.05276114e+02 1.19818159e+02 -4.61854636e+02 12 -6.10585047e+02 -4.31694018e+02 3.77294608e+02 | -6.10585047e+02 -4.31694018e+02 3.77294608e+02 13 6.97535640e+02 7.71692508e+02 -1.82348841e+02 | 6.97535640e+02 7.71692508e+02 -1.82348841e+02 14 3.18325521e+02 -4.59816649e+02 2.66908870e+02 | 3.18325521e+02 -4.59816649e+02 2.66908870e+02 15 -4.05276114e+02 1.19818159e+02 -4.61854636e+02 | -4.05276114e+02 1.19818159e+02 -4.61854636e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = FTF (Configuration in file "config-I-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1395.47141912 2^p V(r_1,...,r_N) = 1395.47141912 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.54357848e+02 -6.55402330e+01 -3.39571736e+02 | -4.54357848e+02 -6.55402330e+01 -3.39571736e+02 1 -2.79529244e+02 2.52024350e+03 -3.11435869e+03 | -2.79529244e+02 2.52024350e+03 -3.11435869e+03 2 1.03028681e+03 -2.35352866e+03 2.83994403e+03 | 1.03028681e+03 -2.35352866e+03 2.83994403e+03 3 -2.96399720e+02 -1.01174608e+02 6.13986398e+02 | -2.96399720e+02 -1.01174608e+02 6.13986398e+02 4 -4.54357848e+02 -6.55402330e+01 -3.39571736e+02 | -4.54357848e+02 -6.55402330e+01 -3.39571736e+02 5 -2.79529244e+02 2.52024350e+03 -3.11435869e+03 | -2.79529244e+02 2.52024350e+03 -3.11435869e+03 6 1.03028681e+03 -2.35352866e+03 2.83994403e+03 | 1.03028681e+03 -2.35352866e+03 2.83994403e+03 7 -2.96399720e+02 -1.01174608e+02 6.13986398e+02 | -2.96399720e+02 -1.01174608e+02 6.13986398e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = FFT (Configuration in file "config-I-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3891.34540856 2^p V(r_1,...,r_N) = 3891.34540856 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.79831400e+03 -1.88920028e+03 4.14124038e+03 | -4.79831400e+03 -1.88920028e+03 4.14124038e+03 1 1.33412428e+03 2.47843014e+03 2.43225837e+03 | 1.33412428e+03 2.47843014e+03 2.43225837e+03 2 6.26089148e+03 -3.90844958e+03 -5.71232630e+03 | 6.26089148e+03 -3.90844958e+03 -5.71232630e+03 3 -2.79670176e+03 3.31921972e+03 -8.61172449e+02 | -2.79670176e+03 3.31921972e+03 -8.61172449e+02 4 -4.79831400e+03 -1.88920028e+03 4.14124038e+03 | -4.79831400e+03 -1.88920028e+03 4.14124038e+03 5 1.33412428e+03 2.47843014e+03 2.43225837e+03 | 1.33412428e+03 2.47843014e+03 2.43225837e+03 6 6.26089148e+03 -3.90844958e+03 -5.71232630e+03 | 6.26089148e+03 -3.90844958e+03 -5.71232630e+03 7 -2.79670176e+03 3.31921972e+03 -8.61172449e+02 | -2.79670176e+03 3.31921972e+03 -8.61172449e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = TTT (Configuration in file "config-In-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3174622388.2 2^p V(r_1,...,r_N) = 3174622388.2 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.02284411e+06 -3.27260667e+06 -4.58673064e+06 | -3.02284411e+06 -3.27260667e+06 -4.58673064e+06 1 1.30012991e+08 1.11065173e+08 -9.21742174e+07 | 1.30012991e+08 1.11065173e+08 -9.21742174e+07 2 4.97618178e+09 -6.79470608e+09 1.68583259e+09 | 4.97618178e+09 -6.79470608e+09 1.68583259e+09 3 -5.10317193e+09 6.68691351e+09 -1.58907164e+09 | -5.10317193e+09 6.68691351e+09 -1.58907164e+09 4 -3.02284411e+06 -3.27260667e+06 -4.58673064e+06 | -3.02284411e+06 -3.27260667e+06 -4.58673064e+06 5 1.30012991e+08 1.11065173e+08 -9.21742174e+07 | 1.30012991e+08 1.11065173e+08 -9.21742174e+07 6 4.97618178e+09 -6.79470608e+09 1.68583259e+09 | 4.97618178e+09 -6.79470608e+09 1.68583259e+09 7 -5.10317193e+09 6.68691351e+09 -1.58907164e+09 | -5.10317193e+09 6.68691351e+09 -1.58907164e+09 8 -3.02284411e+06 -3.27260667e+06 -4.58673064e+06 | -3.02284411e+06 -3.27260667e+06 -4.58673064e+06 9 1.30012991e+08 1.11065173e+08 -9.21742174e+07 | 1.30012991e+08 1.11065173e+08 -9.21742174e+07 10 4.97618178e+09 -6.79470608e+09 1.68583259e+09 | 4.97618178e+09 -6.79470608e+09 1.68583259e+09 11 -5.10317193e+09 6.68691351e+09 -1.58907164e+09 | -5.10317193e+09 6.68691351e+09 -1.58907164e+09 12 -3.02284411e+06 -3.27260667e+06 -4.58673064e+06 | -3.02284411e+06 -3.27260667e+06 -4.58673064e+06 13 1.30012991e+08 1.11065173e+08 -9.21742174e+07 | 1.30012991e+08 1.11065173e+08 -9.21742174e+07 14 4.97618178e+09 -6.79470608e+09 1.68583259e+09 | 4.97618178e+09 -6.79470608e+09 1.68583259e+09 15 -5.10317193e+09 6.68691351e+09 -1.58907164e+09 | -5.10317193e+09 6.68691351e+09 -1.58907164e+09 16 -3.02284411e+06 -3.27260667e+06 -4.58673064e+06 | -3.02284411e+06 -3.27260667e+06 -4.58673064e+06 17 1.30012991e+08 1.11065173e+08 -9.21742174e+07 | 1.30012991e+08 1.11065173e+08 -9.21742174e+07 18 4.97618178e+09 -6.79470608e+09 1.68583259e+09 | 4.97618178e+09 -6.79470608e+09 1.68583259e+09 19 -5.10317193e+09 6.68691351e+09 -1.58907164e+09 | -5.10317193e+09 6.68691351e+09 -1.58907164e+09 20 -3.02284411e+06 -3.27260667e+06 -4.58673064e+06 | -3.02284411e+06 -3.27260667e+06 -4.58673064e+06 21 1.30012991e+08 1.11065173e+08 -9.21742174e+07 | 1.30012991e+08 1.11065173e+08 -9.21742174e+07 22 4.97618178e+09 -6.79470608e+09 1.68583259e+09 | 4.97618178e+09 -6.79470608e+09 1.68583259e+09 23 -5.10317193e+09 6.68691351e+09 -1.58907164e+09 | -5.10317193e+09 6.68691351e+09 -1.58907164e+09 24 -3.02284411e+06 -3.27260667e+06 -4.58673064e+06 | -3.02284411e+06 -3.27260667e+06 -4.58673064e+06 25 1.30012991e+08 1.11065173e+08 -9.21742174e+07 | 1.30012991e+08 1.11065173e+08 -9.21742174e+07 26 4.97618178e+09 -6.79470608e+09 1.68583259e+09 | 4.97618178e+09 -6.79470608e+09 1.68583259e+09 27 -5.10317193e+09 6.68691351e+09 -1.58907164e+09 | -5.10317193e+09 6.68691351e+09 -1.58907164e+09 28 -3.02284411e+06 -3.27260667e+06 -4.58673064e+06 | -3.02284411e+06 -3.27260667e+06 -4.58673064e+06 29 1.30012991e+08 1.11065173e+08 -9.21742174e+07 | 1.30012991e+08 1.11065173e+08 -9.21742174e+07 30 4.97618178e+09 -6.79470608e+09 1.68583259e+09 | 4.97618178e+09 -6.79470608e+09 1.68583259e+09 31 -5.10317193e+09 6.68691351e+09 -1.58907164e+09 | -5.10317193e+09 6.68691351e+09 -1.58907164e+09 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = TTF (Configuration in file "config-In-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19796.9238906 2^p V(r_1,...,r_N) = 19796.9238906 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.71198063e+03 -7.09823632e+03 -3.53430415e+03 | 6.71198063e+03 -7.09823632e+03 -3.53430415e+03 1 -1.91879260e+04 8.89058338e+03 -1.68470145e+04 | -1.91879260e+04 8.89058338e+03 -1.68470145e+04 2 -2.70419259e+03 -5.23987268e+03 5.57432816e+03 | -2.70419259e+03 -5.23987268e+03 5.57432816e+03 3 1.51801380e+04 3.44752562e+03 1.48069905e+04 | 1.51801380e+04 3.44752562e+03 1.48069905e+04 4 6.71198063e+03 -7.09823632e+03 -3.53430415e+03 | 6.71198063e+03 -7.09823632e+03 -3.53430415e+03 5 -1.91879260e+04 8.89058338e+03 -1.68470145e+04 | -1.91879260e+04 8.89058338e+03 -1.68470145e+04 6 -2.70419259e+03 -5.23987268e+03 5.57432816e+03 | -2.70419259e+03 -5.23987268e+03 5.57432816e+03 7 1.51801380e+04 3.44752562e+03 1.48069905e+04 | 1.51801380e+04 3.44752562e+03 1.48069905e+04 8 6.71198063e+03 -7.09823632e+03 -3.53430415e+03 | 6.71198063e+03 -7.09823632e+03 -3.53430415e+03 9 -1.91879260e+04 8.89058338e+03 -1.68470145e+04 | -1.91879260e+04 8.89058338e+03 -1.68470145e+04 10 -2.70419259e+03 -5.23987268e+03 5.57432816e+03 | -2.70419259e+03 -5.23987268e+03 5.57432816e+03 11 1.51801380e+04 3.44752562e+03 1.48069905e+04 | 1.51801380e+04 3.44752562e+03 1.48069905e+04 12 6.71198063e+03 -7.09823632e+03 -3.53430415e+03 | 6.71198063e+03 -7.09823632e+03 -3.53430415e+03 13 -1.91879260e+04 8.89058338e+03 -1.68470145e+04 | -1.91879260e+04 8.89058338e+03 -1.68470145e+04 14 -2.70419259e+03 -5.23987268e+03 5.57432816e+03 | -2.70419259e+03 -5.23987268e+03 5.57432816e+03 15 1.51801380e+04 3.44752562e+03 1.48069905e+04 | 1.51801380e+04 3.44752562e+03 1.48069905e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = TFT (Configuration in file "config-In-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11797.377208 2^p V(r_1,...,r_N) = 11797.377208 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.80682951e+03 -7.32630138e+03 -2.12597771e+03 | 7.80682951e+03 -7.32630138e+03 -2.12597771e+03 1 -1.18088922e+03 7.24005446e+03 -4.76102024e+03 | -1.18088922e+03 7.24005446e+03 -4.76102024e+03 2 -1.26878514e+03 -1.95904251e+03 2.49389634e+03 | -1.26878514e+03 -1.95904251e+03 2.49389634e+03 3 -5.35715515e+03 2.04528942e+03 4.39310161e+03 | -5.35715515e+03 2.04528942e+03 4.39310161e+03 4 7.80682951e+03 -7.32630138e+03 -2.12597771e+03 | 7.80682951e+03 -7.32630138e+03 -2.12597771e+03 5 -1.18088922e+03 7.24005446e+03 -4.76102024e+03 | -1.18088922e+03 7.24005446e+03 -4.76102024e+03 6 -1.26878514e+03 -1.95904251e+03 2.49389634e+03 | -1.26878514e+03 -1.95904251e+03 2.49389634e+03 7 -5.35715515e+03 2.04528942e+03 4.39310161e+03 | -5.35715515e+03 2.04528942e+03 4.39310161e+03 8 7.80682951e+03 -7.32630138e+03 -2.12597771e+03 | 7.80682951e+03 -7.32630138e+03 -2.12597771e+03 9 -1.18088922e+03 7.24005446e+03 -4.76102024e+03 | -1.18088922e+03 7.24005446e+03 -4.76102024e+03 10 -1.26878514e+03 -1.95904251e+03 2.49389634e+03 | -1.26878514e+03 -1.95904251e+03 2.49389634e+03 11 -5.35715515e+03 2.04528942e+03 4.39310161e+03 | -5.35715515e+03 2.04528942e+03 4.39310161e+03 12 7.80682951e+03 -7.32630138e+03 -2.12597771e+03 | 7.80682951e+03 -7.32630138e+03 -2.12597771e+03 13 -1.18088922e+03 7.24005446e+03 -4.76102024e+03 | -1.18088922e+03 7.24005446e+03 -4.76102024e+03 14 -1.26878514e+03 -1.95904251e+03 2.49389634e+03 | -1.26878514e+03 -1.95904251e+03 2.49389634e+03 15 -5.35715515e+03 2.04528942e+03 4.39310161e+03 | -5.35715515e+03 2.04528942e+03 4.39310161e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = TFF (Configuration in file "config-In-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 496.721488004 2^p V(r_1,...,r_N) = 496.721488004 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.39476907e+02 -1.68805616e+02 -4.34562349e+02 | -3.39476907e+02 -1.68805616e+02 -4.34562349e+02 1 1.17893570e+02 6.86937952e+02 -5.23201882e+02 | 1.17893570e+02 6.86937952e+02 -5.23201882e+02 2 2.81353357e+02 -7.01668667e+02 7.80260890e+02 | 2.81353357e+02 -7.01668667e+02 7.80260890e+02 3 -5.97700201e+01 1.83536332e+02 1.77503341e+02 | -5.97700201e+01 1.83536332e+02 1.77503341e+02 4 -3.39476907e+02 -1.68805616e+02 -4.34562349e+02 | -3.39476907e+02 -1.68805616e+02 -4.34562349e+02 5 1.17893570e+02 6.86937952e+02 -5.23201882e+02 | 1.17893570e+02 6.86937952e+02 -5.23201882e+02 6 2.81353357e+02 -7.01668667e+02 7.80260890e+02 | 2.81353357e+02 -7.01668667e+02 7.80260890e+02 7 -5.97700201e+01 1.83536332e+02 1.77503341e+02 | -5.97700201e+01 1.83536332e+02 1.77503341e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = FTT (Configuration in file "config-In-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2991.47739143 2^p V(r_1,...,r_N) = 2991.47739143 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.03184495e+02 -7.00218357e+02 -5.01282840e+02 | -4.03184495e+02 -7.00218357e+02 -5.01282840e+02 1 5.34350264e+02 -2.29851236e+03 2.25758848e+03 | 5.34350264e+02 -2.29851236e+03 2.25758848e+03 2 7.64028980e+01 2.09056497e+03 -2.23076191e+03 | 7.64028980e+01 2.09056497e+03 -2.23076191e+03 3 -2.07568668e+02 9.08165752e+02 4.74456271e+02 | -2.07568668e+02 9.08165752e+02 4.74456271e+02 4 -4.03184495e+02 -7.00218357e+02 -5.01282840e+02 | -4.03184495e+02 -7.00218357e+02 -5.01282840e+02 5 5.34350264e+02 -2.29851236e+03 2.25758848e+03 | 5.34350264e+02 -2.29851236e+03 2.25758848e+03 6 7.64028980e+01 2.09056497e+03 -2.23076191e+03 | 7.64028980e+01 2.09056497e+03 -2.23076191e+03 7 -2.07568668e+02 9.08165752e+02 4.74456271e+02 | -2.07568668e+02 9.08165752e+02 4.74456271e+02 8 -4.03184495e+02 -7.00218357e+02 -5.01282840e+02 | -4.03184495e+02 -7.00218357e+02 -5.01282840e+02 9 5.34350264e+02 -2.29851236e+03 2.25758848e+03 | 5.34350264e+02 -2.29851236e+03 2.25758848e+03 10 7.64028980e+01 2.09056497e+03 -2.23076191e+03 | 7.64028980e+01 2.09056497e+03 -2.23076191e+03 11 -2.07568668e+02 9.08165752e+02 4.74456271e+02 | -2.07568668e+02 9.08165752e+02 4.74456271e+02 12 -4.03184495e+02 -7.00218357e+02 -5.01282840e+02 | -4.03184495e+02 -7.00218357e+02 -5.01282840e+02 13 5.34350264e+02 -2.29851236e+03 2.25758848e+03 | 5.34350264e+02 -2.29851236e+03 2.25758848e+03 14 7.64028980e+01 2.09056497e+03 -2.23076191e+03 | 7.64028980e+01 2.09056497e+03 -2.23076191e+03 15 -2.07568668e+02 9.08165752e+02 4.74456271e+02 | -2.07568668e+02 9.08165752e+02 4.74456271e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = FTF (Configuration in file "config-In-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 862.001703049 2^p V(r_1,...,r_N) = 862.001703049 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.69144663e+02 -7.63305774e+02 -8.86422646e+02 | -4.69144663e+02 -7.63305774e+02 -8.86422646e+02 1 5.37880653e+02 5.55479476e+02 -6.52449921e+02 | 5.37880653e+02 5.55479476e+02 -6.52449921e+02 2 4.78372063e+02 -6.26040237e+02 7.19547268e+02 | 4.78372063e+02 -6.26040237e+02 7.19547268e+02 3 -5.47108053e+02 8.33866536e+02 8.19325300e+02 | -5.47108053e+02 8.33866536e+02 8.19325300e+02 4 -4.69144663e+02 -7.63305774e+02 -8.86422646e+02 | -4.69144663e+02 -7.63305774e+02 -8.86422646e+02 5 5.37880653e+02 5.55479476e+02 -6.52449921e+02 | 5.37880653e+02 5.55479476e+02 -6.52449921e+02 6 4.78372063e+02 -6.26040237e+02 7.19547268e+02 | 4.78372063e+02 -6.26040237e+02 7.19547268e+02 7 -5.47108053e+02 8.33866536e+02 8.19325300e+02 | -5.47108053e+02 8.33866536e+02 8.19325300e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = FFT (Configuration in file "config-In-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 564.546787072 2^p V(r_1,...,r_N) = 564.546787072 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.41963284e+02 -3.25291521e+02 5.83869742e+02 | -7.41963284e+02 -3.25291521e+02 5.83869742e+02 1 1.19747729e+02 5.15211437e+02 3.46936277e+02 | 1.19747729e+02 5.15211437e+02 3.46936277e+02 2 8.14220900e+02 -4.39522895e+02 -8.45479058e+02 | 8.14220900e+02 -4.39522895e+02 -8.45479058e+02 3 -1.92005346e+02 2.49602979e+02 -8.53269609e+01 | -1.92005346e+02 2.49602979e+02 -8.53269609e+01 4 -7.41963284e+02 -3.25291521e+02 5.83869742e+02 | -7.41963284e+02 -3.25291521e+02 5.83869742e+02 5 1.19747729e+02 5.15211437e+02 3.46936277e+02 | 1.19747729e+02 5.15211437e+02 3.46936277e+02 6 8.14220900e+02 -4.39522895e+02 -8.45479058e+02 | 8.14220900e+02 -4.39522895e+02 -8.45479058e+02 7 -1.92005346e+02 2.49602979e+02 -8.53269609e+01 | -1.92005346e+02 2.49602979e+02 -8.53269609e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ir, PBC = TTT (Configuration in file "config-Ir-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4691183.71386 2^p V(r_1,...,r_N) = 4691183.71386 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.16061457e+06 -4.26361803e+05 -1.35673233e+06 | -1.16061457e+06 -4.26361803e+05 -1.35673233e+06 1 6.52854182e+05 2.27923282e+06 -1.82232769e+06 | 6.52854182e+05 2.27923282e+06 -1.82232769e+06 2 1.64505905e+06 -2.48509561e+06 2.69881943e+06 | 1.64505905e+06 -2.48509561e+06 2.69881943e+06 3 -1.13729867e+06 6.32224586e+05 4.80240585e+05 | -1.13729867e+06 6.32224586e+05 4.80240585e+05 4 -1.16061457e+06 -4.26361803e+05 -1.35673233e+06 | -1.16061457e+06 -4.26361803e+05 -1.35673233e+06 5 6.52854182e+05 2.27923282e+06 -1.82232769e+06 | 6.52854182e+05 2.27923282e+06 -1.82232769e+06 6 1.64505905e+06 -2.48509561e+06 2.69881943e+06 | 1.64505905e+06 -2.48509561e+06 2.69881943e+06 7 -1.13729867e+06 6.32224586e+05 4.80240585e+05 | -1.13729867e+06 6.32224586e+05 4.80240585e+05 8 -1.16061457e+06 -4.26361803e+05 -1.35673233e+06 | -1.16061457e+06 -4.26361803e+05 -1.35673233e+06 9 6.52854182e+05 2.27923282e+06 -1.82232769e+06 | 6.52854182e+05 2.27923282e+06 -1.82232769e+06 10 1.64505905e+06 -2.48509561e+06 2.69881943e+06 | 1.64505905e+06 -2.48509561e+06 2.69881943e+06 11 -1.13729867e+06 6.32224586e+05 4.80240585e+05 | -1.13729867e+06 6.32224586e+05 4.80240585e+05 12 -1.16061457e+06 -4.26361803e+05 -1.35673233e+06 | -1.16061457e+06 -4.26361803e+05 -1.35673233e+06 13 6.52854182e+05 2.27923282e+06 -1.82232769e+06 | 6.52854182e+05 2.27923282e+06 -1.82232769e+06 14 1.64505905e+06 -2.48509561e+06 2.69881943e+06 | 1.64505905e+06 -2.48509561e+06 2.69881943e+06 15 -1.13729867e+06 6.32224586e+05 4.80240585e+05 | -1.13729867e+06 6.32224586e+05 4.80240585e+05 16 -1.16061457e+06 -4.26361803e+05 -1.35673233e+06 | -1.16061457e+06 -4.26361803e+05 -1.35673233e+06 17 6.52854182e+05 2.27923282e+06 -1.82232769e+06 | 6.52854182e+05 2.27923282e+06 -1.82232769e+06 18 1.64505905e+06 -2.48509561e+06 2.69881943e+06 | 1.64505905e+06 -2.48509561e+06 2.69881943e+06 19 -1.13729867e+06 6.32224586e+05 4.80240585e+05 | -1.13729867e+06 6.32224586e+05 4.80240585e+05 20 -1.16061457e+06 -4.26361803e+05 -1.35673233e+06 | -1.16061457e+06 -4.26361803e+05 -1.35673233e+06 21 6.52854182e+05 2.27923282e+06 -1.82232769e+06 | 6.52854182e+05 2.27923282e+06 -1.82232769e+06 22 1.64505905e+06 -2.48509561e+06 2.69881943e+06 | 1.64505905e+06 -2.48509561e+06 2.69881943e+06 23 -1.13729867e+06 6.32224586e+05 4.80240585e+05 | -1.13729867e+06 6.32224586e+05 4.80240585e+05 24 -1.16061457e+06 -4.26361803e+05 -1.35673233e+06 | -1.16061457e+06 -4.26361803e+05 -1.35673233e+06 25 6.52854182e+05 2.27923282e+06 -1.82232769e+06 | 6.52854182e+05 2.27923282e+06 -1.82232769e+06 26 1.64505905e+06 -2.48509561e+06 2.69881943e+06 | 1.64505905e+06 -2.48509561e+06 2.69881943e+06 27 -1.13729867e+06 6.32224586e+05 4.80240585e+05 | -1.13729867e+06 6.32224586e+05 4.80240585e+05 28 -1.16061457e+06 -4.26361803e+05 -1.35673233e+06 | -1.16061457e+06 -4.26361803e+05 -1.35673233e+06 29 6.52854182e+05 2.27923282e+06 -1.82232769e+06 | 6.52854182e+05 2.27923282e+06 -1.82232769e+06 30 1.64505905e+06 -2.48509561e+06 2.69881943e+06 | 1.64505905e+06 -2.48509561e+06 2.69881943e+06 31 -1.13729867e+06 6.32224586e+05 4.80240585e+05 | -1.13729867e+06 6.32224586e+05 4.80240585e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ir, PBC = TTF (Configuration in file "config-Ir-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11282.8955359 2^p V(r_1,...,r_N) = 11282.8955359 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.28517467e+03 -1.10296319e+03 -3.62574253e+03 | -3.28517467e+03 -1.10296319e+03 -3.62574253e+03 1 5.74935428e+02 1.50740428e+03 -2.50936964e+03 | 5.74935428e+02 1.50740428e+03 -2.50936964e+03 2 9.24669605e+03 -6.93596526e+03 2.63292777e+03 | 9.24669605e+03 -6.93596526e+03 2.63292777e+03 3 -6.53645681e+03 6.53152416e+03 3.50218440e+03 | -6.53645681e+03 6.53152416e+03 3.50218440e+03 4 -3.28517467e+03 -1.10296319e+03 -3.62574253e+03 | -3.28517467e+03 -1.10296319e+03 -3.62574253e+03 5 5.74935428e+02 1.50740428e+03 -2.50936964e+03 | 5.74935428e+02 1.50740428e+03 -2.50936964e+03 6 9.24669605e+03 -6.93596526e+03 2.63292777e+03 | 9.24669605e+03 -6.93596526e+03 2.63292777e+03 7 -6.53645681e+03 6.53152416e+03 3.50218440e+03 | -6.53645681e+03 6.53152416e+03 3.50218440e+03 8 -3.28517467e+03 -1.10296319e+03 -3.62574253e+03 | -3.28517467e+03 -1.10296319e+03 -3.62574253e+03 9 5.74935428e+02 1.50740428e+03 -2.50936964e+03 | 5.74935428e+02 1.50740428e+03 -2.50936964e+03 10 9.24669605e+03 -6.93596526e+03 2.63292777e+03 | 9.24669605e+03 -6.93596526e+03 2.63292777e+03 11 -6.53645681e+03 6.53152416e+03 3.50218440e+03 | -6.53645681e+03 6.53152416e+03 3.50218440e+03 12 -3.28517467e+03 -1.10296319e+03 -3.62574253e+03 | -3.28517467e+03 -1.10296319e+03 -3.62574253e+03 13 5.74935428e+02 1.50740428e+03 -2.50936964e+03 | 5.74935428e+02 1.50740428e+03 -2.50936964e+03 14 9.24669605e+03 -6.93596526e+03 2.63292777e+03 | 9.24669605e+03 -6.93596526e+03 2.63292777e+03 15 -6.53645681e+03 6.53152416e+03 3.50218440e+03 | -6.53645681e+03 6.53152416e+03 3.50218440e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ir, PBC = TFT (Configuration in file "config-Ir-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17090.2156873 2^p V(r_1,...,r_N) = 17090.2156873 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.29277674e+03 -9.04233480e+03 -8.10884967e+03 | -1.29277674e+03 -9.04233480e+03 -8.10884967e+03 1 -5.69638990e+03 6.04915321e+03 -3.74027534e+03 | -5.69638990e+03 6.04915321e+03 -3.74027534e+03 2 3.80346032e+03 -5.66722863e+03 1.08095139e+03 | 3.80346032e+03 -5.66722863e+03 1.08095139e+03 3 3.18570633e+03 8.66041022e+03 1.07681736e+04 | 3.18570633e+03 8.66041022e+03 1.07681736e+04 4 -1.29277674e+03 -9.04233480e+03 -8.10884967e+03 | -1.29277674e+03 -9.04233480e+03 -8.10884967e+03 5 -5.69638990e+03 6.04915321e+03 -3.74027534e+03 | -5.69638990e+03 6.04915321e+03 -3.74027534e+03 6 3.80346032e+03 -5.66722863e+03 1.08095139e+03 | 3.80346032e+03 -5.66722863e+03 1.08095139e+03 7 3.18570633e+03 8.66041022e+03 1.07681736e+04 | 3.18570633e+03 8.66041022e+03 1.07681736e+04 8 -1.29277674e+03 -9.04233480e+03 -8.10884967e+03 | -1.29277674e+03 -9.04233480e+03 -8.10884967e+03 9 -5.69638990e+03 6.04915321e+03 -3.74027534e+03 | -5.69638990e+03 6.04915321e+03 -3.74027534e+03 10 3.80346032e+03 -5.66722863e+03 1.08095139e+03 | 3.80346032e+03 -5.66722863e+03 1.08095139e+03 11 3.18570633e+03 8.66041022e+03 1.07681736e+04 | 3.18570633e+03 8.66041022e+03 1.07681736e+04 12 -1.29277674e+03 -9.04233480e+03 -8.10884967e+03 | -1.29277674e+03 -9.04233480e+03 -8.10884967e+03 13 -5.69638990e+03 6.04915321e+03 -3.74027534e+03 | -5.69638990e+03 6.04915321e+03 -3.74027534e+03 14 3.80346032e+03 -5.66722863e+03 1.08095139e+03 | 3.80346032e+03 -5.66722863e+03 1.08095139e+03 15 3.18570633e+03 8.66041022e+03 1.07681736e+04 | 3.18570633e+03 8.66041022e+03 1.07681736e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ir, PBC = TFF (Configuration in file "config-Ir-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1910.07137815 2^p V(r_1,...,r_N) = 1910.07137815 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.34893129e+01 -1.85796836e+03 -1.51808561e+03 | 4.34893129e+01 -1.85796836e+03 -1.51808561e+03 1 -1.85128935e+03 9.41553087e+02 -2.30053767e+03 | -1.85128935e+03 9.41553087e+02 -2.30053767e+03 2 3.95731320e+02 -5.70915826e+02 6.67007845e+02 | 3.95731320e+02 -5.70915826e+02 6.67007845e+02 3 1.41206871e+03 1.48733109e+03 3.15161544e+03 | 1.41206871e+03 1.48733109e+03 3.15161544e+03 4 4.34893129e+01 -1.85796836e+03 -1.51808561e+03 | 4.34893129e+01 -1.85796836e+03 -1.51808561e+03 5 -1.85128935e+03 9.41553087e+02 -2.30053767e+03 | -1.85128935e+03 9.41553087e+02 -2.30053767e+03 6 3.95731320e+02 -5.70915826e+02 6.67007845e+02 | 3.95731320e+02 -5.70915826e+02 6.67007845e+02 7 1.41206871e+03 1.48733109e+03 3.15161544e+03 | 1.41206871e+03 1.48733109e+03 3.15161544e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ir, PBC = FTT (Configuration in file "config-Ir-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12292.5602683 2^p V(r_1,...,r_N) = 12292.5602683 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.40628058e+03 3.95229732e+03 -6.55419239e+03 | -4.40628058e+03 3.95229732e+03 -6.55419239e+03 1 1.44403751e+03 -3.18589173e+03 -2.38502716e+03 | 1.44403751e+03 -3.18589173e+03 -2.38502716e+03 2 6.70224871e+03 5.56191175e+03 4.54815519e+03 | 6.70224871e+03 5.56191175e+03 4.54815519e+03 3 -3.74000565e+03 -6.32831734e+03 4.39106436e+03 | -3.74000565e+03 -6.32831734e+03 4.39106436e+03 4 -4.40628058e+03 3.95229732e+03 -6.55419239e+03 | -4.40628058e+03 3.95229732e+03 -6.55419239e+03 5 1.44403751e+03 -3.18589173e+03 -2.38502716e+03 | 1.44403751e+03 -3.18589173e+03 -2.38502716e+03 6 6.70224871e+03 5.56191175e+03 4.54815519e+03 | 6.70224871e+03 5.56191175e+03 4.54815519e+03 7 -3.74000565e+03 -6.32831734e+03 4.39106436e+03 | -3.74000565e+03 -6.32831734e+03 4.39106436e+03 8 -4.40628058e+03 3.95229732e+03 -6.55419239e+03 | -4.40628058e+03 3.95229732e+03 -6.55419239e+03 9 1.44403751e+03 -3.18589173e+03 -2.38502716e+03 | 1.44403751e+03 -3.18589173e+03 -2.38502716e+03 10 6.70224871e+03 5.56191175e+03 4.54815519e+03 | 6.70224871e+03 5.56191175e+03 4.54815519e+03 11 -3.74000565e+03 -6.32831734e+03 4.39106436e+03 | -3.74000565e+03 -6.32831734e+03 4.39106436e+03 12 -4.40628058e+03 3.95229732e+03 -6.55419239e+03 | -4.40628058e+03 3.95229732e+03 -6.55419239e+03 13 1.44403751e+03 -3.18589173e+03 -2.38502716e+03 | 1.44403751e+03 -3.18589173e+03 -2.38502716e+03 14 6.70224871e+03 5.56191175e+03 4.54815519e+03 | 6.70224871e+03 5.56191175e+03 4.54815519e+03 15 -3.74000565e+03 -6.32831734e+03 4.39106436e+03 | -3.74000565e+03 -6.32831734e+03 4.39106436e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ir, PBC = FTF (Configuration in file "config-Ir-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 51189.3313718 2^p V(r_1,...,r_N) = 51189.3313718 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.48609844e+04 1.84192039e+04 -3.11899703e+03 | -1.48609844e+04 1.84192039e+04 -3.11899703e+03 1 1.57075171e+04 -1.79926530e+04 -1.27429184e+03 | 1.57075171e+04 -1.79926530e+04 -1.27429184e+03 2 1.36008147e+05 1.33464835e+05 2.73062199e+04 | 1.36008147e+05 1.33464835e+05 2.73062199e+04 3 -1.36854679e+05 -1.33891386e+05 -2.29129310e+04 | -1.36854679e+05 -1.33891386e+05 -2.29129310e+04 4 -1.48609844e+04 1.84192039e+04 -3.11899703e+03 | -1.48609844e+04 1.84192039e+04 -3.11899703e+03 5 1.57075171e+04 -1.79926530e+04 -1.27429184e+03 | 1.57075171e+04 -1.79926530e+04 -1.27429184e+03 6 1.36008147e+05 1.33464835e+05 2.73062199e+04 | 1.36008147e+05 1.33464835e+05 2.73062199e+04 7 -1.36854679e+05 -1.33891386e+05 -2.29129310e+04 | -1.36854679e+05 -1.33891386e+05 -2.29129310e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ir, PBC = FFT (Configuration in file "config-Ir-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12485.0405983 2^p V(r_1,...,r_N) = 12485.0405983 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.37063210e+03 -7.91800766e+02 -5.57544543e+02 | -2.37063210e+03 -7.91800766e+02 -5.57544543e+02 1 2.70748508e+04 -7.64468764e+03 -2.96652718e+04 | 2.70748508e+04 -7.64468764e+03 -2.96652718e+04 2 2.07681087e+03 -4.03573885e+03 3.20957878e+03 | 2.07681087e+03 -4.03573885e+03 3.20957878e+03 3 -2.67810296e+04 1.24722273e+04 2.70132376e+04 | -2.67810296e+04 1.24722273e+04 2.70132376e+04 4 -2.37063210e+03 -7.91800766e+02 -5.57544543e+02 | -2.37063210e+03 -7.91800766e+02 -5.57544543e+02 5 2.70748508e+04 -7.64468764e+03 -2.96652718e+04 | 2.70748508e+04 -7.64468764e+03 -2.96652718e+04 6 2.07681087e+03 -4.03573885e+03 3.20957878e+03 | 2.07681087e+03 -4.03573885e+03 3.20957878e+03 7 -2.67810296e+04 1.24722273e+04 2.70132376e+04 | -2.67810296e+04 1.24722273e+04 2.70132376e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = TTT (Configuration in file "config-K-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3782726090.22 2^p V(r_1,...,r_N) = 3782726090.22 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.24784094e+09 -3.70731679e+09 -1.97569434e+09 | -2.24784094e+09 -3.70731679e+09 -1.97569434e+09 1 3.26163575e+09 4.17091057e+09 4.44032950e+08 | 3.26163575e+09 4.17091057e+09 4.44032950e+08 2 3.34244678e+08 -4.45822024e+08 4.55967840e+08 | 3.34244678e+08 -4.45822024e+08 4.55967840e+08 3 -1.34803948e+09 -1.77717487e+07 1.07569355e+09 | -1.34803948e+09 -1.77717487e+07 1.07569355e+09 4 -2.24784094e+09 -3.70731679e+09 -1.97569434e+09 | -2.24784094e+09 -3.70731679e+09 -1.97569434e+09 5 3.26163575e+09 4.17091057e+09 4.44032950e+08 | 3.26163575e+09 4.17091057e+09 4.44032950e+08 6 3.34244678e+08 -4.45822024e+08 4.55967840e+08 | 3.34244678e+08 -4.45822024e+08 4.55967840e+08 7 -1.34803948e+09 -1.77717487e+07 1.07569355e+09 | -1.34803948e+09 -1.77717487e+07 1.07569355e+09 8 -2.24784094e+09 -3.70731679e+09 -1.97569434e+09 | -2.24784094e+09 -3.70731679e+09 -1.97569434e+09 9 3.26163575e+09 4.17091057e+09 4.44032950e+08 | 3.26163575e+09 4.17091057e+09 4.44032950e+08 10 3.34244678e+08 -4.45822024e+08 4.55967840e+08 | 3.34244678e+08 -4.45822024e+08 4.55967840e+08 11 -1.34803948e+09 -1.77717487e+07 1.07569355e+09 | -1.34803948e+09 -1.77717487e+07 1.07569355e+09 12 -2.24784094e+09 -3.70731679e+09 -1.97569434e+09 | -2.24784094e+09 -3.70731679e+09 -1.97569434e+09 13 3.26163575e+09 4.17091057e+09 4.44032950e+08 | 3.26163575e+09 4.17091057e+09 4.44032950e+08 14 3.34244678e+08 -4.45822024e+08 4.55967840e+08 | 3.34244678e+08 -4.45822024e+08 4.55967840e+08 15 -1.34803948e+09 -1.77717487e+07 1.07569355e+09 | -1.34803948e+09 -1.77717487e+07 1.07569355e+09 16 -2.24784094e+09 -3.70731679e+09 -1.97569434e+09 | -2.24784094e+09 -3.70731679e+09 -1.97569434e+09 17 3.26163575e+09 4.17091057e+09 4.44032950e+08 | 3.26163575e+09 4.17091057e+09 4.44032950e+08 18 3.34244678e+08 -4.45822024e+08 4.55967840e+08 | 3.34244678e+08 -4.45822024e+08 4.55967840e+08 19 -1.34803948e+09 -1.77717487e+07 1.07569355e+09 | -1.34803948e+09 -1.77717487e+07 1.07569355e+09 20 -2.24784094e+09 -3.70731679e+09 -1.97569434e+09 | -2.24784094e+09 -3.70731679e+09 -1.97569434e+09 21 3.26163575e+09 4.17091057e+09 4.44032950e+08 | 3.26163575e+09 4.17091057e+09 4.44032950e+08 22 3.34244678e+08 -4.45822024e+08 4.55967840e+08 | 3.34244678e+08 -4.45822024e+08 4.55967840e+08 23 -1.34803948e+09 -1.77717487e+07 1.07569355e+09 | -1.34803948e+09 -1.77717487e+07 1.07569355e+09 24 -2.24784094e+09 -3.70731679e+09 -1.97569434e+09 | -2.24784094e+09 -3.70731679e+09 -1.97569434e+09 25 3.26163575e+09 4.17091057e+09 4.44032950e+08 | 3.26163575e+09 4.17091057e+09 4.44032950e+08 26 3.34244678e+08 -4.45822024e+08 4.55967840e+08 | 3.34244678e+08 -4.45822024e+08 4.55967840e+08 27 -1.34803948e+09 -1.77717487e+07 1.07569355e+09 | -1.34803948e+09 -1.77717487e+07 1.07569355e+09 28 -2.24784094e+09 -3.70731679e+09 -1.97569434e+09 | -2.24784094e+09 -3.70731679e+09 -1.97569434e+09 29 3.26163575e+09 4.17091057e+09 4.44032950e+08 | 3.26163575e+09 4.17091057e+09 4.44032950e+08 30 3.34244678e+08 -4.45822024e+08 4.55967840e+08 | 3.34244678e+08 -4.45822024e+08 4.55967840e+08 31 -1.34803948e+09 -1.77717487e+07 1.07569355e+09 | -1.34803948e+09 -1.77717487e+07 1.07569355e+09 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = TTF (Configuration in file "config-K-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 202058.145629 2^p V(r_1,...,r_N) = 202058.145629 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.91082531e+04 5.67186057e+04 -3.43733350e+04 | -6.91082531e+04 5.67186057e+04 -3.43733350e+04 1 9.64975374e+04 -7.61375619e+04 -5.53504809e+04 | 9.64975374e+04 -7.61375619e+04 -5.53504809e+04 2 -2.34792650e+04 -3.40891892e+04 3.03850464e+04 | -2.34792650e+04 -3.40891892e+04 3.03850464e+04 3 -3.91001935e+03 5.35081453e+04 5.93387695e+04 | -3.91001935e+03 5.35081453e+04 5.93387695e+04 4 -6.91082531e+04 5.67186057e+04 -3.43733350e+04 | -6.91082531e+04 5.67186057e+04 -3.43733350e+04 5 9.64975374e+04 -7.61375619e+04 -5.53504809e+04 | 9.64975374e+04 -7.61375619e+04 -5.53504809e+04 6 -2.34792650e+04 -3.40891892e+04 3.03850464e+04 | -2.34792650e+04 -3.40891892e+04 3.03850464e+04 7 -3.91001935e+03 5.35081453e+04 5.93387695e+04 | -3.91001935e+03 5.35081453e+04 5.93387695e+04 8 -6.91082531e+04 5.67186057e+04 -3.43733350e+04 | -6.91082531e+04 5.67186057e+04 -3.43733350e+04 9 9.64975374e+04 -7.61375619e+04 -5.53504809e+04 | 9.64975374e+04 -7.61375619e+04 -5.53504809e+04 10 -2.34792650e+04 -3.40891892e+04 3.03850464e+04 | -2.34792650e+04 -3.40891892e+04 3.03850464e+04 11 -3.91001935e+03 5.35081453e+04 5.93387695e+04 | -3.91001935e+03 5.35081453e+04 5.93387695e+04 12 -6.91082531e+04 5.67186057e+04 -3.43733350e+04 | -6.91082531e+04 5.67186057e+04 -3.43733350e+04 13 9.64975374e+04 -7.61375619e+04 -5.53504809e+04 | 9.64975374e+04 -7.61375619e+04 -5.53504809e+04 14 -2.34792650e+04 -3.40891892e+04 3.03850464e+04 | -2.34792650e+04 -3.40891892e+04 3.03850464e+04 15 -3.91001935e+03 5.35081453e+04 5.93387695e+04 | -3.91001935e+03 5.35081453e+04 5.93387695e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = TFT (Configuration in file "config-K-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 230550.537419 2^p V(r_1,...,r_N) = 230550.537419 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.19783692e+04 -5.48441062e+04 3.69836857e+04 | -6.19783692e+04 -5.48441062e+04 3.69836857e+04 1 3.82612347e+04 1.19097546e+05 9.14696181e+04 | 3.82612347e+04 1.19097546e+05 9.14696181e+04 2 7.43220153e+04 -1.25419614e+05 -1.05891784e+05 | 7.43220153e+04 -1.25419614e+05 -1.05891784e+05 3 -5.06048809e+04 6.11661741e+04 -2.25615201e+04 | -5.06048809e+04 6.11661741e+04 -2.25615201e+04 4 -6.19783692e+04 -5.48441062e+04 3.69836857e+04 | -6.19783692e+04 -5.48441062e+04 3.69836857e+04 5 3.82612347e+04 1.19097546e+05 9.14696181e+04 | 3.82612347e+04 1.19097546e+05 9.14696181e+04 6 7.43220153e+04 -1.25419614e+05 -1.05891784e+05 | 7.43220153e+04 -1.25419614e+05 -1.05891784e+05 7 -5.06048809e+04 6.11661741e+04 -2.25615201e+04 | -5.06048809e+04 6.11661741e+04 -2.25615201e+04 8 -6.19783692e+04 -5.48441062e+04 3.69836857e+04 | -6.19783692e+04 -5.48441062e+04 3.69836857e+04 9 3.82612347e+04 1.19097546e+05 9.14696181e+04 | 3.82612347e+04 1.19097546e+05 9.14696181e+04 10 7.43220153e+04 -1.25419614e+05 -1.05891784e+05 | 7.43220153e+04 -1.25419614e+05 -1.05891784e+05 11 -5.06048809e+04 6.11661741e+04 -2.25615201e+04 | -5.06048809e+04 6.11661741e+04 -2.25615201e+04 12 -6.19783692e+04 -5.48441062e+04 3.69836857e+04 | -6.19783692e+04 -5.48441062e+04 3.69836857e+04 13 3.82612347e+04 1.19097546e+05 9.14696181e+04 | 3.82612347e+04 1.19097546e+05 9.14696181e+04 14 7.43220153e+04 -1.25419614e+05 -1.05891784e+05 | 7.43220153e+04 -1.25419614e+05 -1.05891784e+05 15 -5.06048809e+04 6.11661741e+04 -2.25615201e+04 | -5.06048809e+04 6.11661741e+04 -2.25615201e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = TFF (Configuration in file "config-K-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 57522.2137784 2^p V(r_1,...,r_N) = 57522.2137784 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.82281263e+04 -4.82622732e+04 -2.37960983e+04 | 3.82281263e+04 -4.82622732e+04 -2.37960983e+04 1 -3.63399834e+04 4.35540229e+04 -3.13431192e+04 | -3.63399834e+04 4.35540229e+04 -3.13431192e+04 2 -4.57193234e+04 -4.61858197e+04 3.26093035e+04 | -4.57193234e+04 -4.61858197e+04 3.26093035e+04 3 4.38311804e+04 5.08940700e+04 2.25299140e+04 | 4.38311804e+04 5.08940700e+04 2.25299140e+04 4 3.82281263e+04 -4.82622732e+04 -2.37960983e+04 | 3.82281263e+04 -4.82622732e+04 -2.37960983e+04 5 -3.63399834e+04 4.35540229e+04 -3.13431192e+04 | -3.63399834e+04 4.35540229e+04 -3.13431192e+04 6 -4.57193234e+04 -4.61858197e+04 3.26093035e+04 | -4.57193234e+04 -4.61858197e+04 3.26093035e+04 7 4.38311804e+04 5.08940700e+04 2.25299140e+04 | 4.38311804e+04 5.08940700e+04 2.25299140e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = FTT (Configuration in file "config-K-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 459717.554772 2^p V(r_1,...,r_N) = 459717.554772 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.00050385e+05 -1.01997878e+05 1.89904080e+04 | -1.00050385e+05 -1.01997878e+05 1.89904080e+04 1 1.21715480e+05 3.95610000e+05 3.72934930e+05 | 1.21715480e+05 3.95610000e+05 3.72934930e+05 2 1.04243755e+05 -3.41890645e+05 -3.14389196e+05 | 1.04243755e+05 -3.41890645e+05 -3.14389196e+05 3 -1.25908850e+05 4.82785228e+04 -7.75361413e+04 | -1.25908850e+05 4.82785228e+04 -7.75361413e+04 4 -1.00050385e+05 -1.01997878e+05 1.89904080e+04 | -1.00050385e+05 -1.01997878e+05 1.89904080e+04 5 1.21715480e+05 3.95610000e+05 3.72934930e+05 | 1.21715480e+05 3.95610000e+05 3.72934930e+05 6 1.04243755e+05 -3.41890645e+05 -3.14389196e+05 | 1.04243755e+05 -3.41890645e+05 -3.14389196e+05 7 -1.25908850e+05 4.82785228e+04 -7.75361413e+04 | -1.25908850e+05 4.82785228e+04 -7.75361413e+04 8 -1.00050385e+05 -1.01997878e+05 1.89904080e+04 | -1.00050385e+05 -1.01997878e+05 1.89904080e+04 9 1.21715480e+05 3.95610000e+05 3.72934930e+05 | 1.21715480e+05 3.95610000e+05 3.72934930e+05 10 1.04243755e+05 -3.41890645e+05 -3.14389196e+05 | 1.04243755e+05 -3.41890645e+05 -3.14389196e+05 11 -1.25908850e+05 4.82785228e+04 -7.75361413e+04 | -1.25908850e+05 4.82785228e+04 -7.75361413e+04 12 -1.00050385e+05 -1.01997878e+05 1.89904080e+04 | -1.00050385e+05 -1.01997878e+05 1.89904080e+04 13 1.21715480e+05 3.95610000e+05 3.72934930e+05 | 1.21715480e+05 3.95610000e+05 3.72934930e+05 14 1.04243755e+05 -3.41890645e+05 -3.14389196e+05 | 1.04243755e+05 -3.41890645e+05 -3.14389196e+05 15 -1.25908850e+05 4.82785228e+04 -7.75361413e+04 | -1.25908850e+05 4.82785228e+04 -7.75361413e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = FTF (Configuration in file "config-K-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 37557.8590763 2^p V(r_1,...,r_N) = 37557.8590763 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.31105553e+04 -1.20327532e+04 -1.43252470e+04 | -1.31105553e+04 -1.20327532e+04 -1.43252470e+04 1 2.36007282e+04 8.23082010e+03 -2.64424330e+04 | 2.36007282e+04 8.23082010e+03 -2.64424330e+04 2 3.38892806e+04 -2.25607407e+04 1.35129427e+04 | 3.38892806e+04 -2.25607407e+04 1.35129427e+04 3 -4.43794535e+04 2.63626739e+04 2.72547373e+04 | -4.43794535e+04 2.63626739e+04 2.72547373e+04 4 -1.31105553e+04 -1.20327532e+04 -1.43252470e+04 | -1.31105553e+04 -1.20327532e+04 -1.43252470e+04 5 2.36007282e+04 8.23082010e+03 -2.64424330e+04 | 2.36007282e+04 8.23082010e+03 -2.64424330e+04 6 3.38892806e+04 -2.25607407e+04 1.35129427e+04 | 3.38892806e+04 -2.25607407e+04 1.35129427e+04 7 -4.43794535e+04 2.63626739e+04 2.72547373e+04 | -4.43794535e+04 2.63626739e+04 2.72547373e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = FFT (Configuration in file "config-K-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 56221.4785062 2^p V(r_1,...,r_N) = 56221.4785062 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.50375180e+04 -3.86724486e+03 -3.33389529e+04 | -6.50375180e+04 -3.86724486e+03 -3.33389529e+04 1 4.70542097e+04 7.45881170e+03 -3.65779566e+04 | 4.70542097e+04 7.45881170e+03 -3.65779566e+04 2 6.63109468e+04 -5.95074496e+03 3.35650964e+04 | 6.63109468e+04 -5.95074496e+03 3.35650964e+04 3 -4.83276385e+04 2.35917811e+03 3.63518132e+04 | -4.83276385e+04 2.35917811e+03 3.63518132e+04 4 -6.50375180e+04 -3.86724486e+03 -3.33389529e+04 | -6.50375180e+04 -3.86724486e+03 -3.33389529e+04 5 4.70542097e+04 7.45881170e+03 -3.65779566e+04 | 4.70542097e+04 7.45881170e+03 -3.65779566e+04 6 6.63109468e+04 -5.95074496e+03 3.35650964e+04 | 6.63109468e+04 -5.95074496e+03 3.35650964e+04 7 -4.83276385e+04 2.35917811e+03 3.63518132e+04 | -4.83276385e+04 2.35917811e+03 3.63518132e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Kr, PBC = TTT (Configuration in file "config-Kr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 54890.1964442 2^p V(r_1,...,r_N) = 54890.1964442 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.61372677e+04 -2.14290159e+04 -2.37607466e+04 | -4.61372677e+04 -2.14290159e+04 -2.37607466e+04 1 3.84507303e+04 2.93201625e+04 -7.73821798e+03 | 3.84507303e+04 2.93201625e+04 -7.73821798e+03 2 1.59370056e+04 -1.62712838e+04 2.27218092e+04 | 1.59370056e+04 -1.62712838e+04 2.27218092e+04 3 -8.25046824e+03 8.38013715e+03 8.77715537e+03 | -8.25046824e+03 8.38013715e+03 8.77715537e+03 4 -4.61372677e+04 -2.14290159e+04 -2.37607466e+04 | -4.61372677e+04 -2.14290159e+04 -2.37607466e+04 5 3.84507303e+04 2.93201625e+04 -7.73821798e+03 | 3.84507303e+04 2.93201625e+04 -7.73821798e+03 6 1.59370056e+04 -1.62712838e+04 2.27218092e+04 | 1.59370056e+04 -1.62712838e+04 2.27218092e+04 7 -8.25046824e+03 8.38013715e+03 8.77715537e+03 | -8.25046824e+03 8.38013715e+03 8.77715537e+03 8 -4.61372677e+04 -2.14290159e+04 -2.37607466e+04 | -4.61372677e+04 -2.14290159e+04 -2.37607466e+04 9 3.84507303e+04 2.93201625e+04 -7.73821798e+03 | 3.84507303e+04 2.93201625e+04 -7.73821798e+03 10 1.59370056e+04 -1.62712838e+04 2.27218092e+04 | 1.59370056e+04 -1.62712838e+04 2.27218092e+04 11 -8.25046824e+03 8.38013715e+03 8.77715537e+03 | -8.25046824e+03 8.38013715e+03 8.77715537e+03 12 -4.61372677e+04 -2.14290159e+04 -2.37607466e+04 | -4.61372677e+04 -2.14290159e+04 -2.37607466e+04 13 3.84507303e+04 2.93201625e+04 -7.73821798e+03 | 3.84507303e+04 2.93201625e+04 -7.73821798e+03 14 1.59370056e+04 -1.62712838e+04 2.27218092e+04 | 1.59370056e+04 -1.62712838e+04 2.27218092e+04 15 -8.25046824e+03 8.38013715e+03 8.77715537e+03 | -8.25046824e+03 8.38013715e+03 8.77715537e+03 16 -4.61372677e+04 -2.14290159e+04 -2.37607466e+04 | -4.61372677e+04 -2.14290159e+04 -2.37607466e+04 17 3.84507303e+04 2.93201625e+04 -7.73821798e+03 | 3.84507303e+04 2.93201625e+04 -7.73821798e+03 18 1.59370056e+04 -1.62712838e+04 2.27218092e+04 | 1.59370056e+04 -1.62712838e+04 2.27218092e+04 19 -8.25046824e+03 8.38013715e+03 8.77715537e+03 | -8.25046824e+03 8.38013715e+03 8.77715537e+03 20 -4.61372677e+04 -2.14290159e+04 -2.37607466e+04 | -4.61372677e+04 -2.14290159e+04 -2.37607466e+04 21 3.84507303e+04 2.93201625e+04 -7.73821798e+03 | 3.84507303e+04 2.93201625e+04 -7.73821798e+03 22 1.59370056e+04 -1.62712838e+04 2.27218092e+04 | 1.59370056e+04 -1.62712838e+04 2.27218092e+04 23 -8.25046824e+03 8.38013715e+03 8.77715537e+03 | -8.25046824e+03 8.38013715e+03 8.77715537e+03 24 -4.61372677e+04 -2.14290159e+04 -2.37607466e+04 | -4.61372677e+04 -2.14290159e+04 -2.37607466e+04 25 3.84507303e+04 2.93201625e+04 -7.73821798e+03 | 3.84507303e+04 2.93201625e+04 -7.73821798e+03 26 1.59370056e+04 -1.62712838e+04 2.27218092e+04 | 1.59370056e+04 -1.62712838e+04 2.27218092e+04 27 -8.25046824e+03 8.38013715e+03 8.77715537e+03 | -8.25046824e+03 8.38013715e+03 8.77715537e+03 28 -4.61372677e+04 -2.14290159e+04 -2.37607466e+04 | -4.61372677e+04 -2.14290159e+04 -2.37607466e+04 29 3.84507303e+04 2.93201625e+04 -7.73821798e+03 | 3.84507303e+04 2.93201625e+04 -7.73821798e+03 30 1.59370056e+04 -1.62712838e+04 2.27218092e+04 | 1.59370056e+04 -1.62712838e+04 2.27218092e+04 31 -8.25046824e+03 8.38013715e+03 8.77715537e+03 | -8.25046824e+03 8.38013715e+03 8.77715537e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Kr, PBC = TTF (Configuration in file "config-Kr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2.85427617577 2^p V(r_1,...,r_N) = 2.85427617577 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.24147272e+00 1.06056769e+00 -2.40802504e+00 | -1.24147272e+00 1.06056769e+00 -2.40802504e+00 1 -4.10577075e-01 -1.81939274e+00 -2.79975403e+00 | -4.10577075e-01 -1.81939274e+00 -2.79975403e+00 2 1.10210775e+00 2.40144564e+00 3.41033677e+00 | 1.10210775e+00 2.40144564e+00 3.41033677e+00 3 5.49942049e-01 -1.64262058e+00 1.79744231e+00 | 5.49942049e-01 -1.64262058e+00 1.79744231e+00 4 -1.24147272e+00 1.06056769e+00 -2.40802504e+00 | -1.24147272e+00 1.06056769e+00 -2.40802504e+00 5 -4.10577075e-01 -1.81939274e+00 -2.79975403e+00 | -4.10577075e-01 -1.81939274e+00 -2.79975403e+00 6 1.10210775e+00 2.40144564e+00 3.41033677e+00 | 1.10210775e+00 2.40144564e+00 3.41033677e+00 7 5.49942049e-01 -1.64262058e+00 1.79744231e+00 | 5.49942049e-01 -1.64262058e+00 1.79744231e+00 8 -1.24147272e+00 1.06056769e+00 -2.40802504e+00 | -1.24147272e+00 1.06056769e+00 -2.40802504e+00 9 -4.10577075e-01 -1.81939274e+00 -2.79975403e+00 | -4.10577075e-01 -1.81939274e+00 -2.79975403e+00 10 1.10210775e+00 2.40144564e+00 3.41033677e+00 | 1.10210775e+00 2.40144564e+00 3.41033677e+00 11 5.49942049e-01 -1.64262058e+00 1.79744231e+00 | 5.49942049e-01 -1.64262058e+00 1.79744231e+00 12 -1.24147272e+00 1.06056769e+00 -2.40802504e+00 | -1.24147272e+00 1.06056769e+00 -2.40802504e+00 13 -4.10577075e-01 -1.81939274e+00 -2.79975403e+00 | -4.10577075e-01 -1.81939274e+00 -2.79975403e+00 14 1.10210775e+00 2.40144564e+00 3.41033677e+00 | 1.10210775e+00 2.40144564e+00 3.41033677e+00 15 5.49942049e-01 -1.64262058e+00 1.79744231e+00 | 5.49942049e-01 -1.64262058e+00 1.79744231e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Kr, PBC = TFT (Configuration in file "config-Kr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3.0988754189 2^p V(r_1,...,r_N) = 3.0988754189 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.14124506e-01 -7.93732142e-01 1.50146337e-01 | -3.14124506e-01 -7.93732142e-01 1.50146337e-01 1 5.42358967e-01 3.06261293e+00 3.39467983e+00 | 5.42358967e-01 3.06261293e+00 3.39467983e+00 2 -2.63207922e-01 -4.55184504e+00 -2.74304748e+00 | -2.63207922e-01 -4.55184504e+00 -2.74304748e+00 3 3.49734607e-02 2.28296426e+00 -8.01778687e-01 | 3.49734607e-02 2.28296426e+00 -8.01778687e-01 4 -3.14124506e-01 -7.93732142e-01 1.50146337e-01 | -3.14124506e-01 -7.93732142e-01 1.50146337e-01 5 5.42358967e-01 3.06261293e+00 3.39467983e+00 | 5.42358967e-01 3.06261293e+00 3.39467983e+00 6 -2.63207922e-01 -4.55184504e+00 -2.74304748e+00 | -2.63207922e-01 -4.55184504e+00 -2.74304748e+00 7 3.49734607e-02 2.28296426e+00 -8.01778687e-01 | 3.49734607e-02 2.28296426e+00 -8.01778687e-01 8 -3.14124506e-01 -7.93732142e-01 1.50146337e-01 | -3.14124506e-01 -7.93732142e-01 1.50146337e-01 9 5.42358967e-01 3.06261293e+00 3.39467983e+00 | 5.42358967e-01 3.06261293e+00 3.39467983e+00 10 -2.63207922e-01 -4.55184504e+00 -2.74304748e+00 | -2.63207922e-01 -4.55184504e+00 -2.74304748e+00 11 3.49734607e-02 2.28296426e+00 -8.01778687e-01 | 3.49734607e-02 2.28296426e+00 -8.01778687e-01 12 -3.14124506e-01 -7.93732142e-01 1.50146337e-01 | -3.14124506e-01 -7.93732142e-01 1.50146337e-01 13 5.42358967e-01 3.06261293e+00 3.39467983e+00 | 5.42358967e-01 3.06261293e+00 3.39467983e+00 14 -2.63207922e-01 -4.55184504e+00 -2.74304748e+00 | -2.63207922e-01 -4.55184504e+00 -2.74304748e+00 15 3.49734607e-02 2.28296426e+00 -8.01778687e-01 | 3.49734607e-02 2.28296426e+00 -8.01778687e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Kr, PBC = TFF (Configuration in file "config-Kr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.829433422068 2^p V(r_1,...,r_N) = 0.829433422068 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.19497569e-01 -2.16216863e-01 -1.03408399e+00 | -8.19497569e-01 -2.16216863e-01 -1.03408399e+00 1 3.14694022e-01 1.32428338e+00 -1.14884732e+00 | 3.14694022e-01 1.32428338e+00 -1.14884732e+00 2 2.03590584e+00 -2.63992363e+00 1.43282929e+00 | 2.03590584e+00 -2.63992363e+00 1.43282929e+00 3 -1.53110229e+00 1.53185711e+00 7.50102020e-01 | -1.53110229e+00 1.53185711e+00 7.50102020e-01 4 -8.19497569e-01 -2.16216863e-01 -1.03408399e+00 | -8.19497569e-01 -2.16216863e-01 -1.03408399e+00 5 3.14694022e-01 1.32428338e+00 -1.14884732e+00 | 3.14694022e-01 1.32428338e+00 -1.14884732e+00 6 2.03590584e+00 -2.63992363e+00 1.43282929e+00 | 2.03590584e+00 -2.63992363e+00 1.43282929e+00 7 -1.53110229e+00 1.53185711e+00 7.50102020e-01 | -1.53110229e+00 1.53185711e+00 7.50102020e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Kr, PBC = FTT (Configuration in file "config-Kr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2.60439374809 2^p V(r_1,...,r_N) = 2.60439374809 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.34430679e+00 -3.90871430e+00 -3.65588231e+00 | -1.34430679e+00 -3.90871430e+00 -3.65588231e+00 1 9.31406426e-01 2.68225321e-01 -5.32684315e-01 | 9.31406426e-01 2.68225321e-01 -5.32684315e-01 2 1.15557238e+00 1.24581852e-01 3.86819989e-01 | 1.15557238e+00 1.24581852e-01 3.86819989e-01 3 -7.42672019e-01 3.51590713e+00 3.80174664e+00 | -7.42672019e-01 3.51590713e+00 3.80174664e+00 4 -1.34430679e+00 -3.90871430e+00 -3.65588231e+00 | -1.34430679e+00 -3.90871430e+00 -3.65588231e+00 5 9.31406426e-01 2.68225321e-01 -5.32684315e-01 | 9.31406426e-01 2.68225321e-01 -5.32684315e-01 6 1.15557238e+00 1.24581852e-01 3.86819989e-01 | 1.15557238e+00 1.24581852e-01 3.86819989e-01 7 -7.42672019e-01 3.51590713e+00 3.80174664e+00 | -7.42672019e-01 3.51590713e+00 3.80174664e+00 8 -1.34430679e+00 -3.90871430e+00 -3.65588231e+00 | -1.34430679e+00 -3.90871430e+00 -3.65588231e+00 9 9.31406426e-01 2.68225321e-01 -5.32684315e-01 | 9.31406426e-01 2.68225321e-01 -5.32684315e-01 10 1.15557238e+00 1.24581852e-01 3.86819989e-01 | 1.15557238e+00 1.24581852e-01 3.86819989e-01 11 -7.42672019e-01 3.51590713e+00 3.80174664e+00 | -7.42672019e-01 3.51590713e+00 3.80174664e+00 12 -1.34430679e+00 -3.90871430e+00 -3.65588231e+00 | -1.34430679e+00 -3.90871430e+00 -3.65588231e+00 13 9.31406426e-01 2.68225321e-01 -5.32684315e-01 | 9.31406426e-01 2.68225321e-01 -5.32684315e-01 14 1.15557238e+00 1.24581852e-01 3.86819989e-01 | 1.15557238e+00 1.24581852e-01 3.86819989e-01 15 -7.42672019e-01 3.51590713e+00 3.80174664e+00 | -7.42672019e-01 3.51590713e+00 3.80174664e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Kr, PBC = FTF (Configuration in file "config-Kr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.711478334432 2^p V(r_1,...,r_N) = 0.711478334432 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.08861039e-01 -1.51447212e-02 -4.43774824e-01 | -2.08861039e-01 -1.51447212e-02 -4.43774824e-01 1 7.21425518e-01 2.51807813e+00 -2.61588952e+00 | 7.21425518e-01 2.51807813e+00 -2.61588952e+00 2 1.73074951e-02 -2.84736963e+00 2.81034197e+00 | 1.73074951e-02 -2.84736963e+00 2.81034197e+00 3 -5.29871974e-01 3.44436221e-01 2.49322372e-01 | -5.29871974e-01 3.44436221e-01 2.49322372e-01 4 -2.08861039e-01 -1.51447212e-02 -4.43774824e-01 | -2.08861039e-01 -1.51447212e-02 -4.43774824e-01 5 7.21425518e-01 2.51807813e+00 -2.61588952e+00 | 7.21425518e-01 2.51807813e+00 -2.61588952e+00 6 1.73074951e-02 -2.84736963e+00 2.81034197e+00 | 1.73074951e-02 -2.84736963e+00 2.81034197e+00 7 -5.29871974e-01 3.44436221e-01 2.49322372e-01 | -5.29871974e-01 3.44436221e-01 2.49322372e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Kr, PBC = FFT (Configuration in file "config-Kr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.283965946351 2^p V(r_1,...,r_N) = 0.283965946351 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.30919207e+00 -4.24520065e-01 -1.11432404e+00 | -1.30919207e+00 -4.24520065e-01 -1.11432404e+00 1 6.96311086e-01 1.81406081e-01 -6.82957851e-01 | 6.96311086e-01 1.81406081e-01 -6.82957851e-01 2 1.34343078e+00 -5.88502784e-02 1.09699263e+00 | 1.34343078e+00 -5.88502784e-02 1.09699263e+00 3 -7.30549793e-01 3.01964262e-01 7.00289261e-01 | -7.30549793e-01 3.01964262e-01 7.00289261e-01 4 -1.30919207e+00 -4.24520065e-01 -1.11432404e+00 | -1.30919207e+00 -4.24520065e-01 -1.11432404e+00 5 6.96311086e-01 1.81406081e-01 -6.82957851e-01 | 6.96311086e-01 1.81406081e-01 -6.82957851e-01 6 1.34343078e+00 -5.88502784e-02 1.09699263e+00 | 1.34343078e+00 -5.88502784e-02 1.09699263e+00 7 -7.30549793e-01 3.01964262e-01 7.00289261e-01 | -7.30549793e-01 3.01964262e-01 7.00289261e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = La, PBC = TTT (Configuration in file "config-La-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6218483315.9 2^p V(r_1,...,r_N) = 6218483315.9 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.27325454e+09 -1.24531638e+09 -3.92471584e+09 | -3.27325454e+09 -1.24531638e+09 -3.92471584e+09 1 1.49723139e+09 1.80580994e+09 -2.52207063e+09 | 1.49723139e+09 1.80580994e+09 -2.52207063e+09 2 3.83948654e+09 -8.63723878e+08 3.33777094e+09 | 3.83948654e+09 -8.63723878e+08 3.33777094e+09 3 -2.06346338e+09 3.03230309e+08 3.10901553e+09 | -2.06346338e+09 3.03230309e+08 3.10901553e+09 4 -3.27325454e+09 -1.24531638e+09 -3.92471584e+09 | -3.27325454e+09 -1.24531638e+09 -3.92471584e+09 5 1.49723139e+09 1.80580994e+09 -2.52207063e+09 | 1.49723139e+09 1.80580994e+09 -2.52207063e+09 6 3.83948654e+09 -8.63723878e+08 3.33777094e+09 | 3.83948654e+09 -8.63723878e+08 3.33777094e+09 7 -2.06346338e+09 3.03230309e+08 3.10901553e+09 | -2.06346338e+09 3.03230309e+08 3.10901553e+09 8 -3.27325454e+09 -1.24531638e+09 -3.92471584e+09 | -3.27325454e+09 -1.24531638e+09 -3.92471584e+09 9 1.49723139e+09 1.80580994e+09 -2.52207063e+09 | 1.49723139e+09 1.80580994e+09 -2.52207063e+09 10 3.83948654e+09 -8.63723878e+08 3.33777094e+09 | 3.83948654e+09 -8.63723878e+08 3.33777094e+09 11 -2.06346338e+09 3.03230309e+08 3.10901553e+09 | -2.06346338e+09 3.03230309e+08 3.10901553e+09 12 -3.27325454e+09 -1.24531638e+09 -3.92471584e+09 | -3.27325454e+09 -1.24531638e+09 -3.92471584e+09 13 1.49723139e+09 1.80580994e+09 -2.52207063e+09 | 1.49723139e+09 1.80580994e+09 -2.52207063e+09 14 3.83948654e+09 -8.63723878e+08 3.33777094e+09 | 3.83948654e+09 -8.63723878e+08 3.33777094e+09 15 -2.06346338e+09 3.03230309e+08 3.10901553e+09 | -2.06346338e+09 3.03230309e+08 3.10901553e+09 16 -3.27325454e+09 -1.24531638e+09 -3.92471584e+09 | -3.27325454e+09 -1.24531638e+09 -3.92471584e+09 17 1.49723139e+09 1.80580994e+09 -2.52207063e+09 | 1.49723139e+09 1.80580994e+09 -2.52207063e+09 18 3.83948654e+09 -8.63723878e+08 3.33777094e+09 | 3.83948654e+09 -8.63723878e+08 3.33777094e+09 19 -2.06346338e+09 3.03230309e+08 3.10901553e+09 | -2.06346338e+09 3.03230309e+08 3.10901553e+09 20 -3.27325454e+09 -1.24531638e+09 -3.92471584e+09 | -3.27325454e+09 -1.24531638e+09 -3.92471584e+09 21 1.49723139e+09 1.80580994e+09 -2.52207063e+09 | 1.49723139e+09 1.80580994e+09 -2.52207063e+09 22 3.83948654e+09 -8.63723878e+08 3.33777094e+09 | 3.83948654e+09 -8.63723878e+08 3.33777094e+09 23 -2.06346338e+09 3.03230309e+08 3.10901553e+09 | -2.06346338e+09 3.03230309e+08 3.10901553e+09 24 -3.27325454e+09 -1.24531638e+09 -3.92471584e+09 | -3.27325454e+09 -1.24531638e+09 -3.92471584e+09 25 1.49723139e+09 1.80580994e+09 -2.52207063e+09 | 1.49723139e+09 1.80580994e+09 -2.52207063e+09 26 3.83948654e+09 -8.63723878e+08 3.33777094e+09 | 3.83948654e+09 -8.63723878e+08 3.33777094e+09 27 -2.06346338e+09 3.03230309e+08 3.10901553e+09 | -2.06346338e+09 3.03230309e+08 3.10901553e+09 28 -3.27325454e+09 -1.24531638e+09 -3.92471584e+09 | -3.27325454e+09 -1.24531638e+09 -3.92471584e+09 29 1.49723139e+09 1.80580994e+09 -2.52207063e+09 | 1.49723139e+09 1.80580994e+09 -2.52207063e+09 30 3.83948654e+09 -8.63723878e+08 3.33777094e+09 | 3.83948654e+09 -8.63723878e+08 3.33777094e+09 31 -2.06346338e+09 3.03230309e+08 3.10901553e+09 | -2.06346338e+09 3.03230309e+08 3.10901553e+09 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = La, PBC = TTF (Configuration in file "config-La-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1485439.92325 2^p V(r_1,...,r_N) = 1485439.92325 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.66177640e+05 -2.03027935e+05 -4.87657564e+05 | 1.66177640e+05 -2.03027935e+05 -4.87657564e+05 1 -2.31606439e+04 2.00030324e+04 -1.65214102e+05 | -2.31606439e+04 2.00030324e+04 -1.65214102e+05 2 -9.05560375e+05 -8.87139328e+05 4.86487503e+05 | -9.05560375e+05 -8.87139328e+05 4.86487503e+05 3 7.62543379e+05 1.07016423e+06 1.66384163e+05 | 7.62543379e+05 1.07016423e+06 1.66384163e+05 4 1.66177640e+05 -2.03027935e+05 -4.87657564e+05 | 1.66177640e+05 -2.03027935e+05 -4.87657564e+05 5 -2.31606439e+04 2.00030324e+04 -1.65214102e+05 | -2.31606439e+04 2.00030324e+04 -1.65214102e+05 6 -9.05560375e+05 -8.87139328e+05 4.86487503e+05 | -9.05560375e+05 -8.87139328e+05 4.86487503e+05 7 7.62543379e+05 1.07016423e+06 1.66384163e+05 | 7.62543379e+05 1.07016423e+06 1.66384163e+05 8 1.66177640e+05 -2.03027935e+05 -4.87657564e+05 | 1.66177640e+05 -2.03027935e+05 -4.87657564e+05 9 -2.31606439e+04 2.00030324e+04 -1.65214102e+05 | -2.31606439e+04 2.00030324e+04 -1.65214102e+05 10 -9.05560375e+05 -8.87139328e+05 4.86487503e+05 | -9.05560375e+05 -8.87139328e+05 4.86487503e+05 11 7.62543379e+05 1.07016423e+06 1.66384163e+05 | 7.62543379e+05 1.07016423e+06 1.66384163e+05 12 1.66177640e+05 -2.03027935e+05 -4.87657564e+05 | 1.66177640e+05 -2.03027935e+05 -4.87657564e+05 13 -2.31606439e+04 2.00030324e+04 -1.65214102e+05 | -2.31606439e+04 2.00030324e+04 -1.65214102e+05 14 -9.05560375e+05 -8.87139328e+05 4.86487503e+05 | -9.05560375e+05 -8.87139328e+05 4.86487503e+05 15 7.62543379e+05 1.07016423e+06 1.66384163e+05 | 7.62543379e+05 1.07016423e+06 1.66384163e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = La, PBC = TFT (Configuration in file "config-La-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1039694.7769 2^p V(r_1,...,r_N) = 1039694.7769 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.75697507e+05 -2.58182184e+05 -8.87452001e+04 | 1.75697507e+05 -2.58182184e+05 -8.87452001e+04 1 -1.50297389e+05 5.29035278e+05 -4.41375458e+05 | -1.50297389e+05 5.29035278e+05 -4.41375458e+05 2 -8.44859115e+04 -5.03152457e+05 3.92023978e+05 | -8.44859115e+04 -5.03152457e+05 3.92023978e+05 3 5.90857929e+04 2.32299362e+05 1.38096680e+05 | 5.90857929e+04 2.32299362e+05 1.38096680e+05 4 1.75697507e+05 -2.58182184e+05 -8.87452001e+04 | 1.75697507e+05 -2.58182184e+05 -8.87452001e+04 5 -1.50297389e+05 5.29035278e+05 -4.41375458e+05 | -1.50297389e+05 5.29035278e+05 -4.41375458e+05 6 -8.44859115e+04 -5.03152457e+05 3.92023978e+05 | -8.44859115e+04 -5.03152457e+05 3.92023978e+05 7 5.90857929e+04 2.32299362e+05 1.38096680e+05 | 5.90857929e+04 2.32299362e+05 1.38096680e+05 8 1.75697507e+05 -2.58182184e+05 -8.87452001e+04 | 1.75697507e+05 -2.58182184e+05 -8.87452001e+04 9 -1.50297389e+05 5.29035278e+05 -4.41375458e+05 | -1.50297389e+05 5.29035278e+05 -4.41375458e+05 10 -8.44859115e+04 -5.03152457e+05 3.92023978e+05 | -8.44859115e+04 -5.03152457e+05 3.92023978e+05 11 5.90857929e+04 2.32299362e+05 1.38096680e+05 | 5.90857929e+04 2.32299362e+05 1.38096680e+05 12 1.75697507e+05 -2.58182184e+05 -8.87452001e+04 | 1.75697507e+05 -2.58182184e+05 -8.87452001e+04 13 -1.50297389e+05 5.29035278e+05 -4.41375458e+05 | -1.50297389e+05 5.29035278e+05 -4.41375458e+05 14 -8.44859115e+04 -5.03152457e+05 3.92023978e+05 | -8.44859115e+04 -5.03152457e+05 3.92023978e+05 15 5.90857929e+04 2.32299362e+05 1.38096680e+05 | 5.90857929e+04 2.32299362e+05 1.38096680e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = La, PBC = TFF (Configuration in file "config-La-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 164287.80556 2^p V(r_1,...,r_N) = 164287.80556 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.13621271e+04 -5.82092520e+04 -5.21204717e+04 | -3.13621271e+04 -5.82092520e+04 -5.21204717e+04 1 1.31464343e+05 9.15541885e+04 -1.90336918e+05 | 1.31464343e+05 9.15541885e+04 -1.90336918e+05 2 3.72269602e+04 -6.63601671e+04 4.29933465e+04 | 3.72269602e+04 -6.63601671e+04 4.29933465e+04 3 -1.37329176e+05 3.30152306e+04 1.99464043e+05 | -1.37329176e+05 3.30152306e+04 1.99464043e+05 4 -3.13621271e+04 -5.82092520e+04 -5.21204717e+04 | -3.13621271e+04 -5.82092520e+04 -5.21204717e+04 5 1.31464343e+05 9.15541885e+04 -1.90336918e+05 | 1.31464343e+05 9.15541885e+04 -1.90336918e+05 6 3.72269602e+04 -6.63601671e+04 4.29933465e+04 | 3.72269602e+04 -6.63601671e+04 4.29933465e+04 7 -1.37329176e+05 3.30152306e+04 1.99464043e+05 | -1.37329176e+05 3.30152306e+04 1.99464043e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = La, PBC = FTT (Configuration in file "config-La-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 619728.657839 2^p V(r_1,...,r_N) = 619728.657839 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.28915946e+04 3.12875360e+05 -1.59505207e+05 | -2.28915946e+04 3.12875360e+05 -1.59505207e+05 1 6.06182676e+04 -1.47488649e+05 -1.14278497e+05 | 6.06182676e+04 -1.47488649e+05 -1.14278497e+05 2 7.84504523e+04 1.22869767e+05 1.27101105e+05 | 7.84504523e+04 1.22869767e+05 1.27101105e+05 3 -1.16177125e+05 -2.88256478e+05 1.46682598e+05 | -1.16177125e+05 -2.88256478e+05 1.46682598e+05 4 -2.28915946e+04 3.12875360e+05 -1.59505207e+05 | -2.28915946e+04 3.12875360e+05 -1.59505207e+05 5 6.06182676e+04 -1.47488649e+05 -1.14278497e+05 | 6.06182676e+04 -1.47488649e+05 -1.14278497e+05 6 7.84504523e+04 1.22869767e+05 1.27101105e+05 | 7.84504523e+04 1.22869767e+05 1.27101105e+05 7 -1.16177125e+05 -2.88256478e+05 1.46682598e+05 | -1.16177125e+05 -2.88256478e+05 1.46682598e+05 8 -2.28915946e+04 3.12875360e+05 -1.59505207e+05 | -2.28915946e+04 3.12875360e+05 -1.59505207e+05 9 6.06182676e+04 -1.47488649e+05 -1.14278497e+05 | 6.06182676e+04 -1.47488649e+05 -1.14278497e+05 10 7.84504523e+04 1.22869767e+05 1.27101105e+05 | 7.84504523e+04 1.22869767e+05 1.27101105e+05 11 -1.16177125e+05 -2.88256478e+05 1.46682598e+05 | -1.16177125e+05 -2.88256478e+05 1.46682598e+05 12 -2.28915946e+04 3.12875360e+05 -1.59505207e+05 | -2.28915946e+04 3.12875360e+05 -1.59505207e+05 13 6.06182676e+04 -1.47488649e+05 -1.14278497e+05 | 6.06182676e+04 -1.47488649e+05 -1.14278497e+05 14 7.84504523e+04 1.22869767e+05 1.27101105e+05 | 7.84504523e+04 1.22869767e+05 1.27101105e+05 15 -1.16177125e+05 -2.88256478e+05 1.46682598e+05 | -1.16177125e+05 -2.88256478e+05 1.46682598e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = La, PBC = FTF (Configuration in file "config-La-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 621373.838654 2^p V(r_1,...,r_N) = 621373.838654 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.02539359e+06 -8.79344853e+05 -8.48916992e+04 | -1.02539359e+06 -8.79344853e+05 -8.48916992e+04 1 9.51817281e+05 7.38741292e+05 -3.54651738e+05 | 9.51817281e+05 7.38741292e+05 -3.54651738e+05 2 3.59012169e+05 -2.60388617e+05 5.87899942e+04 | 3.59012169e+05 -2.60388617e+05 5.87899942e+04 3 -2.85435862e+05 4.00992178e+05 3.80753443e+05 | -2.85435862e+05 4.00992178e+05 3.80753443e+05 4 -1.02539359e+06 -8.79344853e+05 -8.48916992e+04 | -1.02539359e+06 -8.79344853e+05 -8.48916992e+04 5 9.51817281e+05 7.38741292e+05 -3.54651738e+05 | 9.51817281e+05 7.38741292e+05 -3.54651738e+05 6 3.59012169e+05 -2.60388617e+05 5.87899942e+04 | 3.59012169e+05 -2.60388617e+05 5.87899942e+04 7 -2.85435862e+05 4.00992178e+05 3.80753443e+05 | -2.85435862e+05 4.00992178e+05 3.80753443e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = La, PBC = FFT (Configuration in file "config-La-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 173261.873293 2^p V(r_1,...,r_N) = 173261.873293 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.07227165e+04 -2.35972394e+05 1.55662503e+05 | -9.07227165e+04 -2.35972394e+05 1.55662503e+05 1 9.48292326e+04 5.83435972e+04 1.38253566e+04 | 9.48292326e+04 5.83435972e+04 1.38253566e+04 2 3.77447532e+04 -5.73656296e+04 3.64661143e+04 | 3.77447532e+04 -5.73656296e+04 3.64661143e+04 3 -4.18512693e+04 2.34994427e+05 -2.05953974e+05 | -4.18512693e+04 2.34994427e+05 -2.05953974e+05 4 -9.07227165e+04 -2.35972394e+05 1.55662503e+05 | -9.07227165e+04 -2.35972394e+05 1.55662503e+05 5 9.48292326e+04 5.83435972e+04 1.38253566e+04 | 9.48292326e+04 5.83435972e+04 1.38253566e+04 6 3.77447532e+04 -5.73656296e+04 3.64661143e+04 | 3.77447532e+04 -5.73656296e+04 3.64661143e+04 7 -4.18512693e+04 2.34994427e+05 -2.05953974e+05 | -4.18512693e+04 2.34994427e+05 -2.05953974e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TTT (Configuration in file "config-Li-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3513649.04176 2^p V(r_1,...,r_N) = 3513649.04176 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.26766591e+06 -2.31010405e+05 -2.54245868e+06 | -2.26766591e+06 -2.31010405e+05 -2.54245868e+06 1 1.73959219e+06 4.19116869e+04 -9.22971863e+05 | 1.73959219e+06 4.19116869e+04 -9.22971863e+05 2 2.23430674e+06 -7.70551686e+04 2.63405451e+06 | 2.23430674e+06 -7.70551686e+04 2.63405451e+06 3 -1.70623301e+06 2.66153887e+05 8.31376039e+05 | -1.70623301e+06 2.66153887e+05 8.31376039e+05 4 -2.26766591e+06 -2.31010405e+05 -2.54245868e+06 | -2.26766591e+06 -2.31010405e+05 -2.54245868e+06 5 1.73959219e+06 4.19116869e+04 -9.22971863e+05 | 1.73959219e+06 4.19116869e+04 -9.22971863e+05 6 2.23430674e+06 -7.70551686e+04 2.63405451e+06 | 2.23430674e+06 -7.70551686e+04 2.63405451e+06 7 -1.70623301e+06 2.66153887e+05 8.31376039e+05 | -1.70623301e+06 2.66153887e+05 8.31376039e+05 8 -2.26766591e+06 -2.31010405e+05 -2.54245868e+06 | -2.26766591e+06 -2.31010405e+05 -2.54245868e+06 9 1.73959219e+06 4.19116869e+04 -9.22971863e+05 | 1.73959219e+06 4.19116869e+04 -9.22971863e+05 10 2.23430674e+06 -7.70551686e+04 2.63405451e+06 | 2.23430674e+06 -7.70551686e+04 2.63405451e+06 11 -1.70623301e+06 2.66153887e+05 8.31376039e+05 | -1.70623301e+06 2.66153887e+05 8.31376039e+05 12 -2.26766591e+06 -2.31010405e+05 -2.54245868e+06 | -2.26766591e+06 -2.31010405e+05 -2.54245868e+06 13 1.73959219e+06 4.19116869e+04 -9.22971863e+05 | 1.73959219e+06 4.19116869e+04 -9.22971863e+05 14 2.23430674e+06 -7.70551686e+04 2.63405451e+06 | 2.23430674e+06 -7.70551686e+04 2.63405451e+06 15 -1.70623301e+06 2.66153887e+05 8.31376039e+05 | -1.70623301e+06 2.66153887e+05 8.31376039e+05 16 -2.26766591e+06 -2.31010405e+05 -2.54245868e+06 | -2.26766591e+06 -2.31010405e+05 -2.54245868e+06 17 1.73959219e+06 4.19116869e+04 -9.22971863e+05 | 1.73959219e+06 4.19116869e+04 -9.22971863e+05 18 2.23430674e+06 -7.70551686e+04 2.63405451e+06 | 2.23430674e+06 -7.70551686e+04 2.63405451e+06 19 -1.70623301e+06 2.66153887e+05 8.31376039e+05 | -1.70623301e+06 2.66153887e+05 8.31376039e+05 20 -2.26766591e+06 -2.31010405e+05 -2.54245868e+06 | -2.26766591e+06 -2.31010405e+05 -2.54245868e+06 21 1.73959219e+06 4.19116869e+04 -9.22971863e+05 | 1.73959219e+06 4.19116869e+04 -9.22971863e+05 22 2.23430674e+06 -7.70551686e+04 2.63405451e+06 | 2.23430674e+06 -7.70551686e+04 2.63405451e+06 23 -1.70623301e+06 2.66153887e+05 8.31376039e+05 | -1.70623301e+06 2.66153887e+05 8.31376039e+05 24 -2.26766591e+06 -2.31010405e+05 -2.54245868e+06 | -2.26766591e+06 -2.31010405e+05 -2.54245868e+06 25 1.73959219e+06 4.19116869e+04 -9.22971863e+05 | 1.73959219e+06 4.19116869e+04 -9.22971863e+05 26 2.23430674e+06 -7.70551686e+04 2.63405451e+06 | 2.23430674e+06 -7.70551686e+04 2.63405451e+06 27 -1.70623301e+06 2.66153887e+05 8.31376039e+05 | -1.70623301e+06 2.66153887e+05 8.31376039e+05 28 -2.26766591e+06 -2.31010405e+05 -2.54245868e+06 | -2.26766591e+06 -2.31010405e+05 -2.54245868e+06 29 1.73959219e+06 4.19116869e+04 -9.22971863e+05 | 1.73959219e+06 4.19116869e+04 -9.22971863e+05 30 2.23430674e+06 -7.70551686e+04 2.63405451e+06 | 2.23430674e+06 -7.70551686e+04 2.63405451e+06 31 -1.70623301e+06 2.66153887e+05 8.31376039e+05 | -1.70623301e+06 2.66153887e+05 8.31376039e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TTF (Configuration in file "config-Li-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2222.61496452 2^p V(r_1,...,r_N) = 2222.61496452 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.35676452e+02 -2.13885263e+03 -1.21575388e+03 | 8.35676452e+02 -2.13885263e+03 -1.21575388e+03 1 -1.53874489e+03 8.02954871e+02 -7.84949726e+02 | -1.53874489e+03 8.02954871e+02 -7.84949726e+02 2 6.20853969e+01 8.62940847e+00 1.99670403e+02 | 6.20853969e+01 8.62940847e+00 1.99670403e+02 3 6.40983038e+02 1.32726835e+03 1.80103320e+03 | 6.40983038e+02 1.32726835e+03 1.80103320e+03 4 8.35676452e+02 -2.13885263e+03 -1.21575388e+03 | 8.35676452e+02 -2.13885263e+03 -1.21575388e+03 5 -1.53874489e+03 8.02954871e+02 -7.84949726e+02 | -1.53874489e+03 8.02954871e+02 -7.84949726e+02 6 6.20853969e+01 8.62940847e+00 1.99670403e+02 | 6.20853969e+01 8.62940847e+00 1.99670403e+02 7 6.40983038e+02 1.32726835e+03 1.80103320e+03 | 6.40983038e+02 1.32726835e+03 1.80103320e+03 8 8.35676452e+02 -2.13885263e+03 -1.21575388e+03 | 8.35676452e+02 -2.13885263e+03 -1.21575388e+03 9 -1.53874489e+03 8.02954871e+02 -7.84949726e+02 | -1.53874489e+03 8.02954871e+02 -7.84949726e+02 10 6.20853969e+01 8.62940847e+00 1.99670403e+02 | 6.20853969e+01 8.62940847e+00 1.99670403e+02 11 6.40983038e+02 1.32726835e+03 1.80103320e+03 | 6.40983038e+02 1.32726835e+03 1.80103320e+03 12 8.35676452e+02 -2.13885263e+03 -1.21575388e+03 | 8.35676452e+02 -2.13885263e+03 -1.21575388e+03 13 -1.53874489e+03 8.02954871e+02 -7.84949726e+02 | -1.53874489e+03 8.02954871e+02 -7.84949726e+02 14 6.20853969e+01 8.62940847e+00 1.99670403e+02 | 6.20853969e+01 8.62940847e+00 1.99670403e+02 15 6.40983038e+02 1.32726835e+03 1.80103320e+03 | 6.40983038e+02 1.32726835e+03 1.80103320e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TFT (Configuration in file "config-Li-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 304.504542147 2^p V(r_1,...,r_N) = 304.504542147 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.19954709e+02 -9.38902845e+01 -5.41090348e+01 | 1.19954709e+02 -9.38902845e+01 -5.41090348e+01 1 -2.72360084e+01 1.28889034e+02 -2.21434718e+02 | -2.72360084e+01 1.28889034e+02 -2.21434718e+02 2 -5.44392794e+01 -1.40332905e+02 9.71693622e+01 | -5.44392794e+01 -1.40332905e+02 9.71693622e+01 3 -3.82794214e+01 1.05334156e+02 1.78374390e+02 | -3.82794214e+01 1.05334156e+02 1.78374390e+02 4 1.19954709e+02 -9.38902845e+01 -5.41090348e+01 | 1.19954709e+02 -9.38902845e+01 -5.41090348e+01 5 -2.72360084e+01 1.28889034e+02 -2.21434718e+02 | -2.72360084e+01 1.28889034e+02 -2.21434718e+02 6 -5.44392794e+01 -1.40332905e+02 9.71693622e+01 | -5.44392794e+01 -1.40332905e+02 9.71693622e+01 7 -3.82794214e+01 1.05334156e+02 1.78374390e+02 | -3.82794214e+01 1.05334156e+02 1.78374390e+02 8 1.19954709e+02 -9.38902845e+01 -5.41090348e+01 | 1.19954709e+02 -9.38902845e+01 -5.41090348e+01 9 -2.72360084e+01 1.28889034e+02 -2.21434718e+02 | -2.72360084e+01 1.28889034e+02 -2.21434718e+02 10 -5.44392794e+01 -1.40332905e+02 9.71693622e+01 | -5.44392794e+01 -1.40332905e+02 9.71693622e+01 11 -3.82794214e+01 1.05334156e+02 1.78374390e+02 | -3.82794214e+01 1.05334156e+02 1.78374390e+02 12 1.19954709e+02 -9.38902845e+01 -5.41090348e+01 | 1.19954709e+02 -9.38902845e+01 -5.41090348e+01 13 -2.72360084e+01 1.28889034e+02 -2.21434718e+02 | -2.72360084e+01 1.28889034e+02 -2.21434718e+02 14 -5.44392794e+01 -1.40332905e+02 9.71693622e+01 | -5.44392794e+01 -1.40332905e+02 9.71693622e+01 15 -3.82794214e+01 1.05334156e+02 1.78374390e+02 | -3.82794214e+01 1.05334156e+02 1.78374390e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TFF (Configuration in file "config-Li-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 260.537824952 2^p V(r_1,...,r_N) = 260.537824952 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.28467083e+02 -7.28797295e+01 -3.21104650e+02 | -2.28467083e+02 -7.28797295e+01 -3.21104650e+02 1 -2.08720134e+00 4.39242150e+01 -2.95738762e+01 | -2.08720134e+00 4.39242150e+01 -2.95738762e+01 2 5.47112804e+02 -4.07592644e+02 2.10810095e+02 | 5.47112804e+02 -4.07592644e+02 2.10810095e+02 3 -3.16558520e+02 4.36548159e+02 1.39868431e+02 | -3.16558520e+02 4.36548159e+02 1.39868431e+02 4 -2.28467083e+02 -7.28797295e+01 -3.21104650e+02 | -2.28467083e+02 -7.28797295e+01 -3.21104650e+02 5 -2.08720134e+00 4.39242150e+01 -2.95738762e+01 | -2.08720134e+00 4.39242150e+01 -2.95738762e+01 6 5.47112804e+02 -4.07592644e+02 2.10810095e+02 | 5.47112804e+02 -4.07592644e+02 2.10810095e+02 7 -3.16558520e+02 4.36548159e+02 1.39868431e+02 | -3.16558520e+02 4.36548159e+02 1.39868431e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FTT (Configuration in file "config-Li-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1016.6985465 2^p V(r_1,...,r_N) = 1016.6985465 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.00530897e+01 -4.95364594e+01 -1.84864465e+02 | -4.00530897e+01 -4.95364594e+01 -1.84864465e+02 1 2.25360385e+02 1.29520114e+03 -1.16329378e+03 | 2.25360385e+02 1.29520114e+03 -1.16329378e+03 2 -1.46284490e+02 -1.31460888e+03 1.16354150e+03 | -1.46284490e+02 -1.31460888e+03 1.16354150e+03 3 -3.90228045e+01 6.89441916e+01 1.84616747e+02 | -3.90228045e+01 6.89441916e+01 1.84616747e+02 4 -4.00530897e+01 -4.95364594e+01 -1.84864465e+02 | -4.00530897e+01 -4.95364594e+01 -1.84864465e+02 5 2.25360385e+02 1.29520114e+03 -1.16329378e+03 | 2.25360385e+02 1.29520114e+03 -1.16329378e+03 6 -1.46284490e+02 -1.31460888e+03 1.16354150e+03 | -1.46284490e+02 -1.31460888e+03 1.16354150e+03 7 -3.90228045e+01 6.89441916e+01 1.84616747e+02 | -3.90228045e+01 6.89441916e+01 1.84616747e+02 8 -4.00530897e+01 -4.95364594e+01 -1.84864465e+02 | -4.00530897e+01 -4.95364594e+01 -1.84864465e+02 9 2.25360385e+02 1.29520114e+03 -1.16329378e+03 | 2.25360385e+02 1.29520114e+03 -1.16329378e+03 10 -1.46284490e+02 -1.31460888e+03 1.16354150e+03 | -1.46284490e+02 -1.31460888e+03 1.16354150e+03 11 -3.90228045e+01 6.89441916e+01 1.84616747e+02 | -3.90228045e+01 6.89441916e+01 1.84616747e+02 12 -4.00530897e+01 -4.95364594e+01 -1.84864465e+02 | -4.00530897e+01 -4.95364594e+01 -1.84864465e+02 13 2.25360385e+02 1.29520114e+03 -1.16329378e+03 | 2.25360385e+02 1.29520114e+03 -1.16329378e+03 14 -1.46284490e+02 -1.31460888e+03 1.16354150e+03 | -1.46284490e+02 -1.31460888e+03 1.16354150e+03 15 -3.90228045e+01 6.89441916e+01 1.84616747e+02 | -3.90228045e+01 6.89441916e+01 1.84616747e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FTF (Configuration in file "config-Li-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 77.8245890838 2^p V(r_1,...,r_N) = 77.8245890838 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.57746493e+02 -9.00567739e+01 -7.96172244e+01 | -1.57746493e+02 -9.00567739e+01 -7.96172244e+01 1 1.77037222e+02 1.41193386e+02 -3.60588696e+01 | 1.77037222e+02 1.41193386e+02 -3.60588696e+01 2 2.21185822e+01 8.84552068e-01 2.41027465e+01 | 2.21185822e+01 8.84552068e-01 2.41027465e+01 3 -4.14093110e+01 -5.20211642e+01 9.15733475e+01 | -4.14093110e+01 -5.20211642e+01 9.15733475e+01 4 -1.57746493e+02 -9.00567739e+01 -7.96172244e+01 | -1.57746493e+02 -9.00567739e+01 -7.96172244e+01 5 1.77037222e+02 1.41193386e+02 -3.60588696e+01 | 1.77037222e+02 1.41193386e+02 -3.60588696e+01 6 2.21185822e+01 8.84552068e-01 2.41027465e+01 | 2.21185822e+01 8.84552068e-01 2.41027465e+01 7 -4.14093110e+01 -5.20211642e+01 9.15733475e+01 | -4.14093110e+01 -5.20211642e+01 9.15733475e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FFT (Configuration in file "config-Li-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 100.368178628 2^p V(r_1,...,r_N) = 100.368178628 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.01702575e+02 -2.17205080e+01 -3.47904787e+01 | -1.01702575e+02 -2.17205080e+01 -3.47904787e+01 1 1.74057981e+02 4.06836135e+01 -9.80668094e+01 | 1.74057981e+02 4.06836135e+01 -9.80668094e+01 2 1.05712219e+02 -8.38632918e+01 6.78202292e+01 | 1.05712219e+02 -8.38632918e+01 6.78202292e+01 3 -1.78067625e+02 6.49001863e+01 6.50370588e+01 | -1.78067625e+02 6.49001863e+01 6.50370588e+01 4 -1.01702575e+02 -2.17205080e+01 -3.47904787e+01 | -1.01702575e+02 -2.17205080e+01 -3.47904787e+01 5 1.74057981e+02 4.06836135e+01 -9.80668094e+01 | 1.74057981e+02 4.06836135e+01 -9.80668094e+01 6 1.05712219e+02 -8.38632918e+01 6.78202292e+01 | 1.05712219e+02 -8.38632918e+01 6.78202292e+01 7 -1.78067625e+02 6.49001863e+01 6.50370588e+01 | -1.78067625e+02 6.49001863e+01 6.50370588e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lr, PBC = TTT (Configuration in file "config-Lr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 116576593.091 2^p V(r_1,...,r_N) = 116576593.091 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.40213123e+07 -5.94342666e+07 -2.06984036e+07 | -7.40213123e+07 -5.94342666e+07 -2.06984036e+07 1 7.08011398e+07 4.07793320e+07 -2.50080599e+07 | 7.08011398e+07 4.07793320e+07 -2.50080599e+07 2 2.47199890e+07 -5.17069984e+07 1.26888237e+07 | 2.47199890e+07 -5.17069984e+07 1.26888237e+07 3 -2.14998164e+07 7.03619330e+07 3.30176397e+07 | -2.14998164e+07 7.03619330e+07 3.30176397e+07 4 -7.40213123e+07 -5.94342666e+07 -2.06984036e+07 | -7.40213123e+07 -5.94342666e+07 -2.06984036e+07 5 7.08011398e+07 4.07793320e+07 -2.50080599e+07 | 7.08011398e+07 4.07793320e+07 -2.50080599e+07 6 2.47199890e+07 -5.17069984e+07 1.26888237e+07 | 2.47199890e+07 -5.17069984e+07 1.26888237e+07 7 -2.14998164e+07 7.03619330e+07 3.30176397e+07 | -2.14998164e+07 7.03619330e+07 3.30176397e+07 8 -7.40213123e+07 -5.94342666e+07 -2.06984036e+07 | -7.40213123e+07 -5.94342666e+07 -2.06984036e+07 9 7.08011398e+07 4.07793320e+07 -2.50080599e+07 | 7.08011398e+07 4.07793320e+07 -2.50080599e+07 10 2.47199890e+07 -5.17069984e+07 1.26888237e+07 | 2.47199890e+07 -5.17069984e+07 1.26888237e+07 11 -2.14998164e+07 7.03619330e+07 3.30176397e+07 | -2.14998164e+07 7.03619330e+07 3.30176397e+07 12 -7.40213123e+07 -5.94342666e+07 -2.06984036e+07 | -7.40213123e+07 -5.94342666e+07 -2.06984036e+07 13 7.08011398e+07 4.07793320e+07 -2.50080599e+07 | 7.08011398e+07 4.07793320e+07 -2.50080599e+07 14 2.47199890e+07 -5.17069984e+07 1.26888237e+07 | 2.47199890e+07 -5.17069984e+07 1.26888237e+07 15 -2.14998164e+07 7.03619330e+07 3.30176397e+07 | -2.14998164e+07 7.03619330e+07 3.30176397e+07 16 -7.40213123e+07 -5.94342666e+07 -2.06984036e+07 | -7.40213123e+07 -5.94342666e+07 -2.06984036e+07 17 7.08011398e+07 4.07793320e+07 -2.50080599e+07 | 7.08011398e+07 4.07793320e+07 -2.50080599e+07 18 2.47199890e+07 -5.17069984e+07 1.26888237e+07 | 2.47199890e+07 -5.17069984e+07 1.26888237e+07 19 -2.14998164e+07 7.03619330e+07 3.30176397e+07 | -2.14998164e+07 7.03619330e+07 3.30176397e+07 20 -7.40213123e+07 -5.94342666e+07 -2.06984036e+07 | -7.40213123e+07 -5.94342666e+07 -2.06984036e+07 21 7.08011398e+07 4.07793320e+07 -2.50080599e+07 | 7.08011398e+07 4.07793320e+07 -2.50080599e+07 22 2.47199890e+07 -5.17069984e+07 1.26888237e+07 | 2.47199890e+07 -5.17069984e+07 1.26888237e+07 23 -2.14998164e+07 7.03619330e+07 3.30176397e+07 | -2.14998164e+07 7.03619330e+07 3.30176397e+07 24 -7.40213123e+07 -5.94342666e+07 -2.06984036e+07 | -7.40213123e+07 -5.94342666e+07 -2.06984036e+07 25 7.08011398e+07 4.07793320e+07 -2.50080599e+07 | 7.08011398e+07 4.07793320e+07 -2.50080599e+07 26 2.47199890e+07 -5.17069984e+07 1.26888237e+07 | 2.47199890e+07 -5.17069984e+07 1.26888237e+07 27 -2.14998164e+07 7.03619330e+07 3.30176397e+07 | -2.14998164e+07 7.03619330e+07 3.30176397e+07 28 -7.40213123e+07 -5.94342666e+07 -2.06984036e+07 | -7.40213123e+07 -5.94342666e+07 -2.06984036e+07 29 7.08011398e+07 4.07793320e+07 -2.50080599e+07 | 7.08011398e+07 4.07793320e+07 -2.50080599e+07 30 2.47199890e+07 -5.17069984e+07 1.26888237e+07 | 2.47199890e+07 -5.17069984e+07 1.26888237e+07 31 -2.14998164e+07 7.03619330e+07 3.30176397e+07 | -2.14998164e+07 7.03619330e+07 3.30176397e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lr, PBC = TTF (Configuration in file "config-Lr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 57409.933857 2^p V(r_1,...,r_N) = 57409.933857 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.00779497e+04 -3.00309526e+04 -1.17310395e+04 | -4.00779497e+04 -3.00309526e+04 -1.17310395e+04 1 3.86261954e+04 3.82331270e+04 3.93317324e+02 | 3.86261954e+04 3.82331270e+04 3.93317324e+02 2 -2.00011970e+04 1.09601473e+04 2.65770189e+03 | -2.00011970e+04 1.09601473e+04 2.65770189e+03 3 2.14529513e+04 -1.91623217e+04 8.68002031e+03 | 2.14529513e+04 -1.91623217e+04 8.68002031e+03 4 -4.00779497e+04 -3.00309526e+04 -1.17310395e+04 | -4.00779497e+04 -3.00309526e+04 -1.17310395e+04 5 3.86261954e+04 3.82331270e+04 3.93317324e+02 | 3.86261954e+04 3.82331270e+04 3.93317324e+02 6 -2.00011970e+04 1.09601473e+04 2.65770189e+03 | -2.00011970e+04 1.09601473e+04 2.65770189e+03 7 2.14529513e+04 -1.91623217e+04 8.68002031e+03 | 2.14529513e+04 -1.91623217e+04 8.68002031e+03 8 -4.00779497e+04 -3.00309526e+04 -1.17310395e+04 | -4.00779497e+04 -3.00309526e+04 -1.17310395e+04 9 3.86261954e+04 3.82331270e+04 3.93317324e+02 | 3.86261954e+04 3.82331270e+04 3.93317324e+02 10 -2.00011970e+04 1.09601473e+04 2.65770189e+03 | -2.00011970e+04 1.09601473e+04 2.65770189e+03 11 2.14529513e+04 -1.91623217e+04 8.68002031e+03 | 2.14529513e+04 -1.91623217e+04 8.68002031e+03 12 -4.00779497e+04 -3.00309526e+04 -1.17310395e+04 | -4.00779497e+04 -3.00309526e+04 -1.17310395e+04 13 3.86261954e+04 3.82331270e+04 3.93317324e+02 | 3.86261954e+04 3.82331270e+04 3.93317324e+02 14 -2.00011970e+04 1.09601473e+04 2.65770189e+03 | -2.00011970e+04 1.09601473e+04 2.65770189e+03 15 2.14529513e+04 -1.91623217e+04 8.68002031e+03 | 2.14529513e+04 -1.91623217e+04 8.68002031e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lr, PBC = TFT (Configuration in file "config-Lr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16971.7810121 2^p V(r_1,...,r_N) = 16971.7810121 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.09846887e+03 -4.97448839e+03 4.35026393e+03 | 2.09846887e+03 -4.97448839e+03 4.35026393e+03 1 -4.98128405e+03 3.60387378e+03 5.42437924e+03 | -4.98128405e+03 3.60387378e+03 5.42437924e+03 2 -3.71282089e+03 -4.93715941e+03 -2.62461824e+03 | -3.71282089e+03 -4.93715941e+03 -2.62461824e+03 3 6.59563606e+03 6.30777402e+03 -7.15002493e+03 | 6.59563606e+03 6.30777402e+03 -7.15002493e+03 4 2.09846887e+03 -4.97448839e+03 4.35026393e+03 | 2.09846887e+03 -4.97448839e+03 4.35026393e+03 5 -4.98128405e+03 3.60387378e+03 5.42437924e+03 | -4.98128405e+03 3.60387378e+03 5.42437924e+03 6 -3.71282089e+03 -4.93715941e+03 -2.62461824e+03 | -3.71282089e+03 -4.93715941e+03 -2.62461824e+03 7 6.59563606e+03 6.30777402e+03 -7.15002493e+03 | 6.59563606e+03 6.30777402e+03 -7.15002493e+03 8 2.09846887e+03 -4.97448839e+03 4.35026393e+03 | 2.09846887e+03 -4.97448839e+03 4.35026393e+03 9 -4.98128405e+03 3.60387378e+03 5.42437924e+03 | -4.98128405e+03 3.60387378e+03 5.42437924e+03 10 -3.71282089e+03 -4.93715941e+03 -2.62461824e+03 | -3.71282089e+03 -4.93715941e+03 -2.62461824e+03 11 6.59563606e+03 6.30777402e+03 -7.15002493e+03 | 6.59563606e+03 6.30777402e+03 -7.15002493e+03 12 2.09846887e+03 -4.97448839e+03 4.35026393e+03 | 2.09846887e+03 -4.97448839e+03 4.35026393e+03 13 -4.98128405e+03 3.60387378e+03 5.42437924e+03 | -4.98128405e+03 3.60387378e+03 5.42437924e+03 14 -3.71282089e+03 -4.93715941e+03 -2.62461824e+03 | -3.71282089e+03 -4.93715941e+03 -2.62461824e+03 15 6.59563606e+03 6.30777402e+03 -7.15002493e+03 | 6.59563606e+03 6.30777402e+03 -7.15002493e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lr, PBC = TFF (Configuration in file "config-Lr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 43412.7436239 2^p V(r_1,...,r_N) = 43412.7436239 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.04600450e+04 -8.82355357e+04 -1.94956533e+04 | -7.04600450e+04 -8.82355357e+04 -1.94956533e+04 1 7.65708791e+04 9.88182427e+04 -1.85302413e+04 | 7.65708791e+04 9.88182427e+04 -1.85302413e+04 2 9.43078119e+03 -1.85816056e+04 1.98876697e+04 | 9.43078119e+03 -1.85816056e+04 1.98876697e+04 3 -1.55416152e+04 7.99889852e+03 1.81382249e+04 | -1.55416152e+04 7.99889852e+03 1.81382249e+04 4 -7.04600450e+04 -8.82355357e+04 -1.94956533e+04 | -7.04600450e+04 -8.82355357e+04 -1.94956533e+04 5 7.65708791e+04 9.88182427e+04 -1.85302413e+04 | 7.65708791e+04 9.88182427e+04 -1.85302413e+04 6 9.43078119e+03 -1.85816056e+04 1.98876697e+04 | 9.43078119e+03 -1.85816056e+04 1.98876697e+04 7 -1.55416152e+04 7.99889852e+03 1.81382249e+04 | -1.55416152e+04 7.99889852e+03 1.81382249e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lr, PBC = FTT (Configuration in file "config-Lr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31224.1159386 2^p V(r_1,...,r_N) = 31224.1159386 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.81195356e+03 -6.49154276e+03 2.09167434e+03 | -5.81195356e+03 -6.49154276e+03 2.09167434e+03 1 5.51536483e+03 8.52350832e+03 -1.02059761e+04 | 5.51536483e+03 8.52350832e+03 -1.02059761e+04 2 1.27698212e+04 -1.76153360e+04 7.80052752e+03 | 1.27698212e+04 -1.76153360e+04 7.80052752e+03 3 -1.24732325e+04 1.55833705e+04 3.13774243e+02 | -1.24732325e+04 1.55833705e+04 3.13774243e+02 4 -5.81195356e+03 -6.49154276e+03 2.09167434e+03 | -5.81195356e+03 -6.49154276e+03 2.09167434e+03 5 5.51536483e+03 8.52350832e+03 -1.02059761e+04 | 5.51536483e+03 8.52350832e+03 -1.02059761e+04 6 1.27698212e+04 -1.76153360e+04 7.80052752e+03 | 1.27698212e+04 -1.76153360e+04 7.80052752e+03 7 -1.24732325e+04 1.55833705e+04 3.13774243e+02 | -1.24732325e+04 1.55833705e+04 3.13774243e+02 8 -5.81195356e+03 -6.49154276e+03 2.09167434e+03 | -5.81195356e+03 -6.49154276e+03 2.09167434e+03 9 5.51536483e+03 8.52350832e+03 -1.02059761e+04 | 5.51536483e+03 8.52350832e+03 -1.02059761e+04 10 1.27698212e+04 -1.76153360e+04 7.80052752e+03 | 1.27698212e+04 -1.76153360e+04 7.80052752e+03 11 -1.24732325e+04 1.55833705e+04 3.13774243e+02 | -1.24732325e+04 1.55833705e+04 3.13774243e+02 12 -5.81195356e+03 -6.49154276e+03 2.09167434e+03 | -5.81195356e+03 -6.49154276e+03 2.09167434e+03 13 5.51536483e+03 8.52350832e+03 -1.02059761e+04 | 5.51536483e+03 8.52350832e+03 -1.02059761e+04 14 1.27698212e+04 -1.76153360e+04 7.80052752e+03 | 1.27698212e+04 -1.76153360e+04 7.80052752e+03 15 -1.24732325e+04 1.55833705e+04 3.13774243e+02 | -1.24732325e+04 1.55833705e+04 3.13774243e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lr, PBC = FTF (Configuration in file "config-Lr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5021.56742019 2^p V(r_1,...,r_N) = 5021.56742019 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.01672060e+03 -1.28601548e+03 -5.09547828e+03 | -4.01672060e+03 -1.28601548e+03 -5.09547828e+03 1 2.28595216e+03 -2.15190866e+03 -3.14394317e+03 | 2.28595216e+03 -2.15190866e+03 -3.14394317e+03 2 3.59225729e+03 1.19067745e+03 4.42098156e+03 | 3.59225729e+03 1.19067745e+03 4.42098156e+03 3 -1.86148885e+03 2.24724668e+03 3.81843989e+03 | -1.86148885e+03 2.24724668e+03 3.81843989e+03 4 -4.01672060e+03 -1.28601548e+03 -5.09547828e+03 | -4.01672060e+03 -1.28601548e+03 -5.09547828e+03 5 2.28595216e+03 -2.15190866e+03 -3.14394317e+03 | 2.28595216e+03 -2.15190866e+03 -3.14394317e+03 6 3.59225729e+03 1.19067745e+03 4.42098156e+03 | 3.59225729e+03 1.19067745e+03 4.42098156e+03 7 -1.86148885e+03 2.24724668e+03 3.81843989e+03 | -1.86148885e+03 2.24724668e+03 3.81843989e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lr, PBC = FFT (Configuration in file "config-Lr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11398.9206533 2^p V(r_1,...,r_N) = 11398.9206533 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.59733245e+03 -5.20357820e+03 6.49961777e+02 | -3.59733245e+03 -5.20357820e+03 6.49961777e+02 1 5.11571605e+03 1.35628774e+04 -7.14269378e+03 | 5.11571605e+03 1.35628774e+04 -7.14269378e+03 2 7.17718502e+03 -1.52930723e+04 1.09468273e+04 | 7.17718502e+03 -1.52930723e+04 1.09468273e+04 3 -8.69556862e+03 6.93377303e+03 -4.45409530e+03 | -8.69556862e+03 6.93377303e+03 -4.45409530e+03 4 -3.59733245e+03 -5.20357820e+03 6.49961777e+02 | -3.59733245e+03 -5.20357820e+03 6.49961777e+02 5 5.11571605e+03 1.35628774e+04 -7.14269378e+03 | 5.11571605e+03 1.35628774e+04 -7.14269378e+03 6 7.17718502e+03 -1.52930723e+04 1.09468273e+04 | 7.17718502e+03 -1.52930723e+04 1.09468273e+04 7 -8.69556862e+03 6.93377303e+03 -4.45409530e+03 | -8.69556862e+03 6.93377303e+03 -4.45409530e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lu, PBC = TTT (Configuration in file "config-Lu-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2130313208.75 2^p V(r_1,...,r_N) = 2130313208.75 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.38447619e+09 -3.55859748e+09 -5.33969726e+08 | -1.38447619e+09 -3.55859748e+09 -5.33969726e+08 1 1.38920221e+09 3.56844464e+09 4.53791748e+08 | 1.38920221e+09 3.56844464e+09 4.53791748e+08 2 9.07376713e+07 -1.16251388e+08 2.38902102e+07 | 9.07376713e+07 -1.16251388e+08 2.38902102e+07 3 -9.54636915e+07 1.06404229e+08 5.62877685e+07 | -9.54636915e+07 1.06404229e+08 5.62877685e+07 4 -1.38447619e+09 -3.55859748e+09 -5.33969726e+08 | -1.38447619e+09 -3.55859748e+09 -5.33969726e+08 5 1.38920221e+09 3.56844464e+09 4.53791748e+08 | 1.38920221e+09 3.56844464e+09 4.53791748e+08 6 9.07376713e+07 -1.16251388e+08 2.38902102e+07 | 9.07376713e+07 -1.16251388e+08 2.38902102e+07 7 -9.54636915e+07 1.06404229e+08 5.62877685e+07 | -9.54636915e+07 1.06404229e+08 5.62877685e+07 8 -1.38447619e+09 -3.55859748e+09 -5.33969726e+08 | -1.38447619e+09 -3.55859748e+09 -5.33969726e+08 9 1.38920221e+09 3.56844464e+09 4.53791748e+08 | 1.38920221e+09 3.56844464e+09 4.53791748e+08 10 9.07376713e+07 -1.16251388e+08 2.38902102e+07 | 9.07376713e+07 -1.16251388e+08 2.38902102e+07 11 -9.54636915e+07 1.06404229e+08 5.62877685e+07 | -9.54636915e+07 1.06404229e+08 5.62877685e+07 12 -1.38447619e+09 -3.55859748e+09 -5.33969726e+08 | -1.38447619e+09 -3.55859748e+09 -5.33969726e+08 13 1.38920221e+09 3.56844464e+09 4.53791748e+08 | 1.38920221e+09 3.56844464e+09 4.53791748e+08 14 9.07376713e+07 -1.16251388e+08 2.38902102e+07 | 9.07376713e+07 -1.16251388e+08 2.38902102e+07 15 -9.54636915e+07 1.06404229e+08 5.62877685e+07 | -9.54636915e+07 1.06404229e+08 5.62877685e+07 16 -1.38447619e+09 -3.55859748e+09 -5.33969726e+08 | -1.38447619e+09 -3.55859748e+09 -5.33969726e+08 17 1.38920221e+09 3.56844464e+09 4.53791748e+08 | 1.38920221e+09 3.56844464e+09 4.53791748e+08 18 9.07376713e+07 -1.16251388e+08 2.38902102e+07 | 9.07376713e+07 -1.16251388e+08 2.38902102e+07 19 -9.54636915e+07 1.06404229e+08 5.62877685e+07 | -9.54636915e+07 1.06404229e+08 5.62877685e+07 20 -1.38447619e+09 -3.55859748e+09 -5.33969726e+08 | -1.38447619e+09 -3.55859748e+09 -5.33969726e+08 21 1.38920221e+09 3.56844464e+09 4.53791748e+08 | 1.38920221e+09 3.56844464e+09 4.53791748e+08 22 9.07376713e+07 -1.16251388e+08 2.38902102e+07 | 9.07376713e+07 -1.16251388e+08 2.38902102e+07 23 -9.54636915e+07 1.06404229e+08 5.62877685e+07 | -9.54636915e+07 1.06404229e+08 5.62877685e+07 24 -1.38447619e+09 -3.55859748e+09 -5.33969726e+08 | -1.38447619e+09 -3.55859748e+09 -5.33969726e+08 25 1.38920221e+09 3.56844464e+09 4.53791748e+08 | 1.38920221e+09 3.56844464e+09 4.53791748e+08 26 9.07376713e+07 -1.16251388e+08 2.38902102e+07 | 9.07376713e+07 -1.16251388e+08 2.38902102e+07 27 -9.54636915e+07 1.06404229e+08 5.62877685e+07 | -9.54636915e+07 1.06404229e+08 5.62877685e+07 28 -1.38447619e+09 -3.55859748e+09 -5.33969726e+08 | -1.38447619e+09 -3.55859748e+09 -5.33969726e+08 29 1.38920221e+09 3.56844464e+09 4.53791748e+08 | 1.38920221e+09 3.56844464e+09 4.53791748e+08 30 9.07376713e+07 -1.16251388e+08 2.38902102e+07 | 9.07376713e+07 -1.16251388e+08 2.38902102e+07 31 -9.54636915e+07 1.06404229e+08 5.62877685e+07 | -9.54636915e+07 1.06404229e+08 5.62877685e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lu, PBC = TTF (Configuration in file "config-Lu-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 108776.625092 2^p V(r_1,...,r_N) = 108776.625092 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.95918325e+04 -8.35043661e+03 -3.26950749e+04 | -1.95918325e+04 -8.35043661e+03 -3.26950749e+04 1 -9.01994882e+03 1.06393932e+04 -3.57440048e+04 | -9.01994882e+03 1.06393932e+04 -3.57440048e+04 2 4.61131741e+03 1.47714892e+04 2.84164896e+04 | 4.61131741e+03 1.47714892e+04 2.84164896e+04 3 2.40004639e+04 -1.70604458e+04 4.00225901e+04 | 2.40004639e+04 -1.70604458e+04 4.00225901e+04 4 -1.95918325e+04 -8.35043661e+03 -3.26950749e+04 | -1.95918325e+04 -8.35043661e+03 -3.26950749e+04 5 -9.01994882e+03 1.06393932e+04 -3.57440048e+04 | -9.01994882e+03 1.06393932e+04 -3.57440048e+04 6 4.61131741e+03 1.47714892e+04 2.84164896e+04 | 4.61131741e+03 1.47714892e+04 2.84164896e+04 7 2.40004639e+04 -1.70604458e+04 4.00225901e+04 | 2.40004639e+04 -1.70604458e+04 4.00225901e+04 8 -1.95918325e+04 -8.35043661e+03 -3.26950749e+04 | -1.95918325e+04 -8.35043661e+03 -3.26950749e+04 9 -9.01994882e+03 1.06393932e+04 -3.57440048e+04 | -9.01994882e+03 1.06393932e+04 -3.57440048e+04 10 4.61131741e+03 1.47714892e+04 2.84164896e+04 | 4.61131741e+03 1.47714892e+04 2.84164896e+04 11 2.40004639e+04 -1.70604458e+04 4.00225901e+04 | 2.40004639e+04 -1.70604458e+04 4.00225901e+04 12 -1.95918325e+04 -8.35043661e+03 -3.26950749e+04 | -1.95918325e+04 -8.35043661e+03 -3.26950749e+04 13 -9.01994882e+03 1.06393932e+04 -3.57440048e+04 | -9.01994882e+03 1.06393932e+04 -3.57440048e+04 14 4.61131741e+03 1.47714892e+04 2.84164896e+04 | 4.61131741e+03 1.47714892e+04 2.84164896e+04 15 2.40004639e+04 -1.70604458e+04 4.00225901e+04 | 2.40004639e+04 -1.70604458e+04 4.00225901e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lu, PBC = TFT (Configuration in file "config-Lu-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 145405.342834 2^p V(r_1,...,r_N) = 145405.342834 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.58632376e+03 -2.88274977e+04 -1.00230760e+04 | 9.58632376e+03 -2.88274977e+04 -1.00230760e+04 1 2.46204440e+04 5.45998410e+04 -6.02827495e+04 | 2.46204440e+04 5.45998410e+04 -6.02827495e+04 2 1.72841316e+04 -6.99535720e+04 3.57040362e+04 | 1.72841316e+04 -6.99535720e+04 3.57040362e+04 3 -5.14908994e+04 4.41812287e+04 3.46017893e+04 | -5.14908994e+04 4.41812287e+04 3.46017893e+04 4 9.58632376e+03 -2.88274977e+04 -1.00230760e+04 | 9.58632376e+03 -2.88274977e+04 -1.00230760e+04 5 2.46204440e+04 5.45998410e+04 -6.02827495e+04 | 2.46204440e+04 5.45998410e+04 -6.02827495e+04 6 1.72841316e+04 -6.99535720e+04 3.57040362e+04 | 1.72841316e+04 -6.99535720e+04 3.57040362e+04 7 -5.14908994e+04 4.41812287e+04 3.46017893e+04 | -5.14908994e+04 4.41812287e+04 3.46017893e+04 8 9.58632376e+03 -2.88274977e+04 -1.00230760e+04 | 9.58632376e+03 -2.88274977e+04 -1.00230760e+04 9 2.46204440e+04 5.45998410e+04 -6.02827495e+04 | 2.46204440e+04 5.45998410e+04 -6.02827495e+04 10 1.72841316e+04 -6.99535720e+04 3.57040362e+04 | 1.72841316e+04 -6.99535720e+04 3.57040362e+04 11 -5.14908994e+04 4.41812287e+04 3.46017893e+04 | -5.14908994e+04 4.41812287e+04 3.46017893e+04 12 9.58632376e+03 -2.88274977e+04 -1.00230760e+04 | 9.58632376e+03 -2.88274977e+04 -1.00230760e+04 13 2.46204440e+04 5.45998410e+04 -6.02827495e+04 | 2.46204440e+04 5.45998410e+04 -6.02827495e+04 14 1.72841316e+04 -6.99535720e+04 3.57040362e+04 | 1.72841316e+04 -6.99535720e+04 3.57040362e+04 15 -5.14908994e+04 4.41812287e+04 3.46017893e+04 | -5.14908994e+04 4.41812287e+04 3.46017893e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lu, PBC = TFF (Configuration in file "config-Lu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 47593.1482258 2^p V(r_1,...,r_N) = 47593.1482258 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.57879402e+04 -4.77631835e+04 -3.85658726e+04 | -1.57879402e+04 -4.77631835e+04 -3.85658726e+04 1 3.32773124e+04 3.12476706e+04 -2.54446916e+04 | 3.32773124e+04 3.12476706e+04 -2.54446916e+04 2 -6.73527172e+03 -2.33937022e+04 1.10948261e+04 | -6.73527172e+03 -2.33937022e+04 1.10948261e+04 3 -1.07541005e+04 3.99092151e+04 5.29157380e+04 | -1.07541005e+04 3.99092151e+04 5.29157380e+04 4 -1.57879402e+04 -4.77631835e+04 -3.85658726e+04 | -1.57879402e+04 -4.77631835e+04 -3.85658726e+04 5 3.32773124e+04 3.12476706e+04 -2.54446916e+04 | 3.32773124e+04 3.12476706e+04 -2.54446916e+04 6 -6.73527172e+03 -2.33937022e+04 1.10948261e+04 | -6.73527172e+03 -2.33937022e+04 1.10948261e+04 7 -1.07541005e+04 3.99092151e+04 5.29157380e+04 | -1.07541005e+04 3.99092151e+04 5.29157380e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lu, PBC = FTT (Configuration in file "config-Lu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 405610.025039 2^p V(r_1,...,r_N) = 405610.025039 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.83881740e+04 -2.78228094e+05 -2.05716287e+05 | -2.83881740e+04 -2.78228094e+05 -2.05716287e+05 1 8.47786600e+04 2.20903905e+05 -1.90389047e+05 | 8.47786600e+04 2.20903905e+05 -1.90389047e+05 2 4.01543757e+04 -1.61652542e+05 1.92395592e+05 | 4.01543757e+04 -1.61652542e+05 1.92395592e+05 3 -9.65448617e+04 2.18976731e+05 2.03709742e+05 | -9.65448617e+04 2.18976731e+05 2.03709742e+05 4 -2.83881740e+04 -2.78228094e+05 -2.05716287e+05 | -2.83881740e+04 -2.78228094e+05 -2.05716287e+05 5 8.47786600e+04 2.20903905e+05 -1.90389047e+05 | 8.47786600e+04 2.20903905e+05 -1.90389047e+05 6 4.01543757e+04 -1.61652542e+05 1.92395592e+05 | 4.01543757e+04 -1.61652542e+05 1.92395592e+05 7 -9.65448617e+04 2.18976731e+05 2.03709742e+05 | -9.65448617e+04 2.18976731e+05 2.03709742e+05 8 -2.83881740e+04 -2.78228094e+05 -2.05716287e+05 | -2.83881740e+04 -2.78228094e+05 -2.05716287e+05 9 8.47786600e+04 2.20903905e+05 -1.90389047e+05 | 8.47786600e+04 2.20903905e+05 -1.90389047e+05 10 4.01543757e+04 -1.61652542e+05 1.92395592e+05 | 4.01543757e+04 -1.61652542e+05 1.92395592e+05 11 -9.65448617e+04 2.18976731e+05 2.03709742e+05 | -9.65448617e+04 2.18976731e+05 2.03709742e+05 12 -2.83881740e+04 -2.78228094e+05 -2.05716287e+05 | -2.83881740e+04 -2.78228094e+05 -2.05716287e+05 13 8.47786600e+04 2.20903905e+05 -1.90389047e+05 | 8.47786600e+04 2.20903905e+05 -1.90389047e+05 14 4.01543757e+04 -1.61652542e+05 1.92395592e+05 | 4.01543757e+04 -1.61652542e+05 1.92395592e+05 15 -9.65448617e+04 2.18976731e+05 2.03709742e+05 | -9.65448617e+04 2.18976731e+05 2.03709742e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lu, PBC = FTF (Configuration in file "config-Lu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 37507.2935016 2^p V(r_1,...,r_N) = 37507.2935016 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.92754007e+04 -2.56429544e+04 -3.00155595e+04 | -3.92754007e+04 -2.56429544e+04 -3.00155595e+04 1 2.31944654e+04 4.71310301e+03 -2.22942289e+04 | 2.31944654e+04 4.71310301e+03 -2.22942289e+04 2 2.29980061e+04 4.29404168e+03 2.49632511e+04 | 2.29980061e+04 4.29404168e+03 2.49632511e+04 3 -6.91707083e+03 1.66358097e+04 2.73465373e+04 | -6.91707083e+03 1.66358097e+04 2.73465373e+04 4 -3.92754007e+04 -2.56429544e+04 -3.00155595e+04 | -3.92754007e+04 -2.56429544e+04 -3.00155595e+04 5 2.31944654e+04 4.71310301e+03 -2.22942289e+04 | 2.31944654e+04 4.71310301e+03 -2.22942289e+04 6 2.29980061e+04 4.29404168e+03 2.49632511e+04 | 2.29980061e+04 4.29404168e+03 2.49632511e+04 7 -6.91707083e+03 1.66358097e+04 2.73465373e+04 | -6.91707083e+03 1.66358097e+04 2.73465373e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lu, PBC = FFT (Configuration in file "config-Lu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 155743.97875 2^p V(r_1,...,r_N) = 155743.97875 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.80228359e+04 -3.78381409e+04 4.92115386e+04 | -8.80228359e+04 -3.78381409e+04 4.92115386e+04 1 2.93122624e+05 4.58891287e+04 -2.47226140e+05 | 2.93122624e+05 4.58891287e+04 -2.47226140e+05 2 8.91667069e+04 -2.48803624e+04 -5.74192218e+04 | 8.91667069e+04 -2.48803624e+04 -5.74192218e+04 3 -2.94266495e+05 1.68293746e+04 2.55433823e+05 | -2.94266495e+05 1.68293746e+04 2.55433823e+05 4 -8.80228359e+04 -3.78381409e+04 4.92115386e+04 | -8.80228359e+04 -3.78381409e+04 4.92115386e+04 5 2.93122624e+05 4.58891287e+04 -2.47226140e+05 | 2.93122624e+05 4.58891287e+04 -2.47226140e+05 6 8.91667069e+04 -2.48803624e+04 -5.74192218e+04 | 8.91667069e+04 -2.48803624e+04 -5.74192218e+04 7 -2.94266495e+05 1.68293746e+04 2.55433823e+05 | -2.94266495e+05 1.68293746e+04 2.55433823e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Md, PBC = TTT (Configuration in file "config-Md-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 116637381.536 2^p V(r_1,...,r_N) = 116637381.536 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.34890103e+07 -4.38934921e+07 -8.87242458e+07 | -2.34890103e+07 -4.38934921e+07 -8.87242458e+07 1 8.70490483e+07 -2.45970077e+06 1.78466431e+05 | 8.70490483e+07 -2.45970077e+06 1.78466431e+05 2 2.31082006e+07 3.52764465e+07 9.31971136e+07 | 2.31082006e+07 3.52764465e+07 9.31971136e+07 3 -8.66682387e+07 1.10767464e+07 -4.65133426e+06 | -8.66682387e+07 1.10767464e+07 -4.65133426e+06 4 -2.34890103e+07 -4.38934921e+07 -8.87242458e+07 | -2.34890103e+07 -4.38934921e+07 -8.87242458e+07 5 8.70490483e+07 -2.45970077e+06 1.78466431e+05 | 8.70490483e+07 -2.45970077e+06 1.78466431e+05 6 2.31082006e+07 3.52764465e+07 9.31971136e+07 | 2.31082006e+07 3.52764465e+07 9.31971136e+07 7 -8.66682387e+07 1.10767464e+07 -4.65133426e+06 | -8.66682387e+07 1.10767464e+07 -4.65133426e+06 8 -2.34890103e+07 -4.38934921e+07 -8.87242458e+07 | -2.34890103e+07 -4.38934921e+07 -8.87242458e+07 9 8.70490483e+07 -2.45970077e+06 1.78466431e+05 | 8.70490483e+07 -2.45970077e+06 1.78466431e+05 10 2.31082006e+07 3.52764465e+07 9.31971136e+07 | 2.31082006e+07 3.52764465e+07 9.31971136e+07 11 -8.66682387e+07 1.10767464e+07 -4.65133426e+06 | -8.66682387e+07 1.10767464e+07 -4.65133426e+06 12 -2.34890103e+07 -4.38934921e+07 -8.87242458e+07 | -2.34890103e+07 -4.38934921e+07 -8.87242458e+07 13 8.70490483e+07 -2.45970077e+06 1.78466431e+05 | 8.70490483e+07 -2.45970077e+06 1.78466431e+05 14 2.31082006e+07 3.52764465e+07 9.31971136e+07 | 2.31082006e+07 3.52764465e+07 9.31971136e+07 15 -8.66682387e+07 1.10767464e+07 -4.65133426e+06 | -8.66682387e+07 1.10767464e+07 -4.65133426e+06 16 -2.34890103e+07 -4.38934921e+07 -8.87242458e+07 | -2.34890103e+07 -4.38934921e+07 -8.87242458e+07 17 8.70490483e+07 -2.45970077e+06 1.78466431e+05 | 8.70490483e+07 -2.45970077e+06 1.78466431e+05 18 2.31082006e+07 3.52764465e+07 9.31971136e+07 | 2.31082006e+07 3.52764465e+07 9.31971136e+07 19 -8.66682387e+07 1.10767464e+07 -4.65133426e+06 | -8.66682387e+07 1.10767464e+07 -4.65133426e+06 20 -2.34890103e+07 -4.38934921e+07 -8.87242458e+07 | -2.34890103e+07 -4.38934921e+07 -8.87242458e+07 21 8.70490483e+07 -2.45970077e+06 1.78466431e+05 | 8.70490483e+07 -2.45970077e+06 1.78466431e+05 22 2.31082006e+07 3.52764465e+07 9.31971136e+07 | 2.31082006e+07 3.52764465e+07 9.31971136e+07 23 -8.66682387e+07 1.10767464e+07 -4.65133426e+06 | -8.66682387e+07 1.10767464e+07 -4.65133426e+06 24 -2.34890103e+07 -4.38934921e+07 -8.87242458e+07 | -2.34890103e+07 -4.38934921e+07 -8.87242458e+07 25 8.70490483e+07 -2.45970077e+06 1.78466431e+05 | 8.70490483e+07 -2.45970077e+06 1.78466431e+05 26 2.31082006e+07 3.52764465e+07 9.31971136e+07 | 2.31082006e+07 3.52764465e+07 9.31971136e+07 27 -8.66682387e+07 1.10767464e+07 -4.65133426e+06 | -8.66682387e+07 1.10767464e+07 -4.65133426e+06 28 -2.34890103e+07 -4.38934921e+07 -8.87242458e+07 | -2.34890103e+07 -4.38934921e+07 -8.87242458e+07 29 8.70490483e+07 -2.45970077e+06 1.78466431e+05 | 8.70490483e+07 -2.45970077e+06 1.78466431e+05 30 2.31082006e+07 3.52764465e+07 9.31971136e+07 | 2.31082006e+07 3.52764465e+07 9.31971136e+07 31 -8.66682387e+07 1.10767464e+07 -4.65133426e+06 | -8.66682387e+07 1.10767464e+07 -4.65133426e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Md, PBC = TTF (Configuration in file "config-Md-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 36348.2615258 2^p V(r_1,...,r_N) = 36348.2615258 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.09829572e+04 -1.48289863e+04 -8.12367049e+03 | -1.09829572e+04 -1.48289863e+04 -8.12367049e+03 1 1.15981103e+04 1.16455008e+04 -3.93271059e+03 | 1.15981103e+04 1.16455008e+04 -3.93271059e+03 2 2.15627811e+04 -1.92893581e+04 3.73438499e+03 | 2.15627811e+04 -1.92893581e+04 3.73438499e+03 3 -2.21779342e+04 2.24728436e+04 8.32199609e+03 | -2.21779342e+04 2.24728436e+04 8.32199609e+03 4 -1.09829572e+04 -1.48289863e+04 -8.12367049e+03 | -1.09829572e+04 -1.48289863e+04 -8.12367049e+03 5 1.15981103e+04 1.16455008e+04 -3.93271059e+03 | 1.15981103e+04 1.16455008e+04 -3.93271059e+03 6 2.15627811e+04 -1.92893581e+04 3.73438499e+03 | 2.15627811e+04 -1.92893581e+04 3.73438499e+03 7 -2.21779342e+04 2.24728436e+04 8.32199609e+03 | -2.21779342e+04 2.24728436e+04 8.32199609e+03 8 -1.09829572e+04 -1.48289863e+04 -8.12367049e+03 | -1.09829572e+04 -1.48289863e+04 -8.12367049e+03 9 1.15981103e+04 1.16455008e+04 -3.93271059e+03 | 1.15981103e+04 1.16455008e+04 -3.93271059e+03 10 2.15627811e+04 -1.92893581e+04 3.73438499e+03 | 2.15627811e+04 -1.92893581e+04 3.73438499e+03 11 -2.21779342e+04 2.24728436e+04 8.32199609e+03 | -2.21779342e+04 2.24728436e+04 8.32199609e+03 12 -1.09829572e+04 -1.48289863e+04 -8.12367049e+03 | -1.09829572e+04 -1.48289863e+04 -8.12367049e+03 13 1.15981103e+04 1.16455008e+04 -3.93271059e+03 | 1.15981103e+04 1.16455008e+04 -3.93271059e+03 14 2.15627811e+04 -1.92893581e+04 3.73438499e+03 | 2.15627811e+04 -1.92893581e+04 3.73438499e+03 15 -2.21779342e+04 2.24728436e+04 8.32199609e+03 | -2.21779342e+04 2.24728436e+04 8.32199609e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Md, PBC = TFT (Configuration in file "config-Md-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18193.343434 2^p V(r_1,...,r_N) = 18193.343434 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.17799061e+03 -2.73348965e+03 -8.13774489e+03 | 8.17799061e+03 -2.73348965e+03 -8.13774489e+03 1 -6.61654882e+03 3.24293656e+03 -6.22690962e+03 | -6.61654882e+03 3.24293656e+03 -6.22690962e+03 2 -6.11417571e+03 -2.97274571e+03 8.52230929e+03 | -6.11417571e+03 -2.97274571e+03 8.52230929e+03 3 4.55273393e+03 2.46329880e+03 5.84234522e+03 | 4.55273393e+03 2.46329880e+03 5.84234522e+03 4 8.17799061e+03 -2.73348965e+03 -8.13774489e+03 | 8.17799061e+03 -2.73348965e+03 -8.13774489e+03 5 -6.61654882e+03 3.24293656e+03 -6.22690962e+03 | -6.61654882e+03 3.24293656e+03 -6.22690962e+03 6 -6.11417571e+03 -2.97274571e+03 8.52230929e+03 | -6.11417571e+03 -2.97274571e+03 8.52230929e+03 7 4.55273393e+03 2.46329880e+03 5.84234522e+03 | 4.55273393e+03 2.46329880e+03 5.84234522e+03 8 8.17799061e+03 -2.73348965e+03 -8.13774489e+03 | 8.17799061e+03 -2.73348965e+03 -8.13774489e+03 9 -6.61654882e+03 3.24293656e+03 -6.22690962e+03 | -6.61654882e+03 3.24293656e+03 -6.22690962e+03 10 -6.11417571e+03 -2.97274571e+03 8.52230929e+03 | -6.11417571e+03 -2.97274571e+03 8.52230929e+03 11 4.55273393e+03 2.46329880e+03 5.84234522e+03 | 4.55273393e+03 2.46329880e+03 5.84234522e+03 12 8.17799061e+03 -2.73348965e+03 -8.13774489e+03 | 8.17799061e+03 -2.73348965e+03 -8.13774489e+03 13 -6.61654882e+03 3.24293656e+03 -6.22690962e+03 | -6.61654882e+03 3.24293656e+03 -6.22690962e+03 14 -6.11417571e+03 -2.97274571e+03 8.52230929e+03 | -6.11417571e+03 -2.97274571e+03 8.52230929e+03 15 4.55273393e+03 2.46329880e+03 5.84234522e+03 | 4.55273393e+03 2.46329880e+03 5.84234522e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Md, PBC = TFF (Configuration in file "config-Md-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 30145.8843927 2^p V(r_1,...,r_N) = 30145.8843927 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.03465216e+04 -5.09861297e+04 -7.82067834e+03 | -3.03465216e+04 -5.09861297e+04 -7.82067834e+03 1 3.60607129e+04 4.32077454e+04 -8.67925992e+03 | 3.60607129e+04 4.32077454e+04 -8.67925992e+03 2 -1.87852685e+04 -2.45896593e+04 1.09998275e+04 | -1.87852685e+04 -2.45896593e+04 1.09998275e+04 3 1.30710771e+04 3.23680435e+04 5.50011078e+03 | 1.30710771e+04 3.23680435e+04 5.50011078e+03 4 -3.03465216e+04 -5.09861297e+04 -7.82067834e+03 | -3.03465216e+04 -5.09861297e+04 -7.82067834e+03 5 3.60607129e+04 4.32077454e+04 -8.67925992e+03 | 3.60607129e+04 4.32077454e+04 -8.67925992e+03 6 -1.87852685e+04 -2.45896593e+04 1.09998275e+04 | -1.87852685e+04 -2.45896593e+04 1.09998275e+04 7 1.30710771e+04 3.23680435e+04 5.50011078e+03 | 1.30710771e+04 3.23680435e+04 5.50011078e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Md, PBC = FTT (Configuration in file "config-Md-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 34254.4329591 2^p V(r_1,...,r_N) = 34254.4329591 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.37507581e+04 7.00940178e+03 4.22156498e+03 | -1.37507581e+04 7.00940178e+03 4.22156498e+03 1 1.75873236e+04 -6.26511672e+03 7.44130645e+03 | 1.75873236e+04 -6.26511672e+03 7.44130645e+03 2 1.32323868e+04 -7.59442098e+03 -3.71841077e+03 | 1.32323868e+04 -7.59442098e+03 -3.71841077e+03 3 -1.70689524e+04 6.85013592e+03 -7.94446066e+03 | -1.70689524e+04 6.85013592e+03 -7.94446066e+03 4 -1.37507581e+04 7.00940178e+03 4.22156498e+03 | -1.37507581e+04 7.00940178e+03 4.22156498e+03 5 1.75873236e+04 -6.26511672e+03 7.44130645e+03 | 1.75873236e+04 -6.26511672e+03 7.44130645e+03 6 1.32323868e+04 -7.59442098e+03 -3.71841077e+03 | 1.32323868e+04 -7.59442098e+03 -3.71841077e+03 7 -1.70689524e+04 6.85013592e+03 -7.94446066e+03 | -1.70689524e+04 6.85013592e+03 -7.94446066e+03 8 -1.37507581e+04 7.00940178e+03 4.22156498e+03 | -1.37507581e+04 7.00940178e+03 4.22156498e+03 9 1.75873236e+04 -6.26511672e+03 7.44130645e+03 | 1.75873236e+04 -6.26511672e+03 7.44130645e+03 10 1.32323868e+04 -7.59442098e+03 -3.71841077e+03 | 1.32323868e+04 -7.59442098e+03 -3.71841077e+03 11 -1.70689524e+04 6.85013592e+03 -7.94446066e+03 | -1.70689524e+04 6.85013592e+03 -7.94446066e+03 12 -1.37507581e+04 7.00940178e+03 4.22156498e+03 | -1.37507581e+04 7.00940178e+03 4.22156498e+03 13 1.75873236e+04 -6.26511672e+03 7.44130645e+03 | 1.75873236e+04 -6.26511672e+03 7.44130645e+03 14 1.32323868e+04 -7.59442098e+03 -3.71841077e+03 | 1.32323868e+04 -7.59442098e+03 -3.71841077e+03 15 -1.70689524e+04 6.85013592e+03 -7.94446066e+03 | -1.70689524e+04 6.85013592e+03 -7.94446066e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Md, PBC = FTF (Configuration in file "config-Md-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3482.16068878 2^p V(r_1,...,r_N) = 3482.16068878 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.22163458e+03 -1.37754233e+03 -2.02712375e+03 | -4.22163458e+03 -1.37754233e+03 -2.02712375e+03 1 3.43418649e+03 1.62326222e+03 -5.19122484e+02 | 3.43418649e+03 1.62326222e+03 -5.19122484e+02 2 2.75847379e+03 7.36407756e+02 1.93548766e+03 | 2.75847379e+03 7.36407756e+02 1.93548766e+03 3 -1.97102570e+03 -9.82127645e+02 6.10758572e+02 | -1.97102570e+03 -9.82127645e+02 6.10758572e+02 4 -4.22163458e+03 -1.37754233e+03 -2.02712375e+03 | -4.22163458e+03 -1.37754233e+03 -2.02712375e+03 5 3.43418649e+03 1.62326222e+03 -5.19122484e+02 | 3.43418649e+03 1.62326222e+03 -5.19122484e+02 6 2.75847379e+03 7.36407756e+02 1.93548766e+03 | 2.75847379e+03 7.36407756e+02 1.93548766e+03 7 -1.97102570e+03 -9.82127645e+02 6.10758572e+02 | -1.97102570e+03 -9.82127645e+02 6.10758572e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Md, PBC = FFT (Configuration in file "config-Md-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5447.32201017 2^p V(r_1,...,r_N) = 5447.32201017 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.33103022e+03 -1.96415481e+03 -2.64886927e+03 | -3.33103022e+03 -1.96415481e+03 -2.64886927e+03 1 1.87550838e+03 6.08107029e+03 5.33277894e+03 | 1.87550838e+03 6.08107029e+03 5.33277894e+03 2 3.94730440e+03 -6.14258518e+03 -2.47972620e+03 | 3.94730440e+03 -6.14258518e+03 -2.47972620e+03 3 -2.49178256e+03 2.02566970e+03 -2.04183470e+02 | -2.49178256e+03 2.02566970e+03 -2.04183470e+02 4 -3.33103022e+03 -1.96415481e+03 -2.64886927e+03 | -3.33103022e+03 -1.96415481e+03 -2.64886927e+03 5 1.87550838e+03 6.08107029e+03 5.33277894e+03 | 1.87550838e+03 6.08107029e+03 5.33277894e+03 6 3.94730440e+03 -6.14258518e+03 -2.47972620e+03 | 3.94730440e+03 -6.14258518e+03 -2.47972620e+03 7 -2.49178256e+03 2.02566970e+03 -2.04183470e+02 | -2.49178256e+03 2.02566970e+03 -2.04183470e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTT (Configuration in file "config-Mg-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2662635.96507 2^p V(r_1,...,r_N) = 2662635.96507 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.60204620e+05 -1.69002658e+06 -6.32628766e+05 | -2.60204620e+05 -1.69002658e+06 -6.32628766e+05 1 1.79410671e+06 7.41544814e+05 -1.98110745e+06 | 1.79410671e+06 7.41544814e+05 -1.98110745e+06 2 1.83617415e+05 -2.86490321e+04 1.12452262e+05 | 1.83617415e+05 -2.86490321e+04 1.12452262e+05 3 -1.71751951e+06 9.77130793e+05 2.50128396e+06 | -1.71751951e+06 9.77130793e+05 2.50128396e+06 4 -2.60204620e+05 -1.69002658e+06 -6.32628766e+05 | -2.60204620e+05 -1.69002658e+06 -6.32628766e+05 5 1.79410671e+06 7.41544814e+05 -1.98110745e+06 | 1.79410671e+06 7.41544814e+05 -1.98110745e+06 6 1.83617415e+05 -2.86490321e+04 1.12452262e+05 | 1.83617415e+05 -2.86490321e+04 1.12452262e+05 7 -1.71751951e+06 9.77130793e+05 2.50128396e+06 | -1.71751951e+06 9.77130793e+05 2.50128396e+06 8 -2.60204620e+05 -1.69002658e+06 -6.32628766e+05 | -2.60204620e+05 -1.69002658e+06 -6.32628766e+05 9 1.79410671e+06 7.41544814e+05 -1.98110745e+06 | 1.79410671e+06 7.41544814e+05 -1.98110745e+06 10 1.83617415e+05 -2.86490321e+04 1.12452262e+05 | 1.83617415e+05 -2.86490321e+04 1.12452262e+05 11 -1.71751951e+06 9.77130793e+05 2.50128396e+06 | -1.71751951e+06 9.77130793e+05 2.50128396e+06 12 -2.60204620e+05 -1.69002658e+06 -6.32628766e+05 | -2.60204620e+05 -1.69002658e+06 -6.32628766e+05 13 1.79410671e+06 7.41544814e+05 -1.98110745e+06 | 1.79410671e+06 7.41544814e+05 -1.98110745e+06 14 1.83617415e+05 -2.86490321e+04 1.12452262e+05 | 1.83617415e+05 -2.86490321e+04 1.12452262e+05 15 -1.71751951e+06 9.77130793e+05 2.50128396e+06 | -1.71751951e+06 9.77130793e+05 2.50128396e+06 16 -2.60204620e+05 -1.69002658e+06 -6.32628766e+05 | -2.60204620e+05 -1.69002658e+06 -6.32628766e+05 17 1.79410671e+06 7.41544814e+05 -1.98110745e+06 | 1.79410671e+06 7.41544814e+05 -1.98110745e+06 18 1.83617415e+05 -2.86490321e+04 1.12452262e+05 | 1.83617415e+05 -2.86490321e+04 1.12452262e+05 19 -1.71751951e+06 9.77130793e+05 2.50128396e+06 | -1.71751951e+06 9.77130793e+05 2.50128396e+06 20 -2.60204620e+05 -1.69002658e+06 -6.32628766e+05 | -2.60204620e+05 -1.69002658e+06 -6.32628766e+05 21 1.79410671e+06 7.41544814e+05 -1.98110745e+06 | 1.79410671e+06 7.41544814e+05 -1.98110745e+06 22 1.83617415e+05 -2.86490321e+04 1.12452262e+05 | 1.83617415e+05 -2.86490321e+04 1.12452262e+05 23 -1.71751951e+06 9.77130793e+05 2.50128396e+06 | -1.71751951e+06 9.77130793e+05 2.50128396e+06 24 -2.60204620e+05 -1.69002658e+06 -6.32628766e+05 | -2.60204620e+05 -1.69002658e+06 -6.32628766e+05 25 1.79410671e+06 7.41544814e+05 -1.98110745e+06 | 1.79410671e+06 7.41544814e+05 -1.98110745e+06 26 1.83617415e+05 -2.86490321e+04 1.12452262e+05 | 1.83617415e+05 -2.86490321e+04 1.12452262e+05 27 -1.71751951e+06 9.77130793e+05 2.50128396e+06 | -1.71751951e+06 9.77130793e+05 2.50128396e+06 28 -2.60204620e+05 -1.69002658e+06 -6.32628766e+05 | -2.60204620e+05 -1.69002658e+06 -6.32628766e+05 29 1.79410671e+06 7.41544814e+05 -1.98110745e+06 | 1.79410671e+06 7.41544814e+05 -1.98110745e+06 30 1.83617415e+05 -2.86490321e+04 1.12452262e+05 | 1.83617415e+05 -2.86490321e+04 1.12452262e+05 31 -1.71751951e+06 9.77130793e+05 2.50128396e+06 | -1.71751951e+06 9.77130793e+05 2.50128396e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTF (Configuration in file "config-Mg-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 474.162485362 2^p V(r_1,...,r_N) = 474.162485362 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.84770179e+02 4.14972439e+02 -1.35383680e+01 | -3.84770179e+02 4.14972439e+02 -1.35383680e+01 1 3.64926676e+02 -4.08322991e+02 -6.65694239e+01 | 3.64926676e+02 -4.08322991e+02 -6.65694239e+01 2 -4.66345629e+01 -1.20949894e+02 3.87587363e+01 | -4.66345629e+01 -1.20949894e+02 3.87587363e+01 3 6.64780660e+01 1.14300445e+02 4.13490556e+01 | 6.64780660e+01 1.14300445e+02 4.13490556e+01 4 -3.84770179e+02 4.14972439e+02 -1.35383680e+01 | -3.84770179e+02 4.14972439e+02 -1.35383680e+01 5 3.64926676e+02 -4.08322991e+02 -6.65694239e+01 | 3.64926676e+02 -4.08322991e+02 -6.65694239e+01 6 -4.66345629e+01 -1.20949894e+02 3.87587363e+01 | -4.66345629e+01 -1.20949894e+02 3.87587363e+01 7 6.64780660e+01 1.14300445e+02 4.13490556e+01 | 6.64780660e+01 1.14300445e+02 4.13490556e+01 8 -3.84770179e+02 4.14972439e+02 -1.35383680e+01 | -3.84770179e+02 4.14972439e+02 -1.35383680e+01 9 3.64926676e+02 -4.08322991e+02 -6.65694239e+01 | 3.64926676e+02 -4.08322991e+02 -6.65694239e+01 10 -4.66345629e+01 -1.20949894e+02 3.87587363e+01 | -4.66345629e+01 -1.20949894e+02 3.87587363e+01 11 6.64780660e+01 1.14300445e+02 4.13490556e+01 | 6.64780660e+01 1.14300445e+02 4.13490556e+01 12 -3.84770179e+02 4.14972439e+02 -1.35383680e+01 | -3.84770179e+02 4.14972439e+02 -1.35383680e+01 13 3.64926676e+02 -4.08322991e+02 -6.65694239e+01 | 3.64926676e+02 -4.08322991e+02 -6.65694239e+01 14 -4.66345629e+01 -1.20949894e+02 3.87587363e+01 | -4.66345629e+01 -1.20949894e+02 3.87587363e+01 15 6.64780660e+01 1.14300445e+02 4.13490556e+01 | 6.64780660e+01 1.14300445e+02 4.13490556e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFT (Configuration in file "config-Mg-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 332.598187334 2^p V(r_1,...,r_N) = 332.598187334 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.56709370e+01 -1.36214877e+02 -6.13701086e+01 | 5.56709370e+01 -1.36214877e+02 -6.13701086e+01 1 -2.12599528e+02 1.14431689e+02 -1.34709261e+02 | -2.12599528e+02 1.14431689e+02 -1.34709261e+02 2 9.52089116e+00 -4.92026082e+01 3.38047384e+01 | 9.52089116e+00 -4.92026082e+01 3.38047384e+01 3 1.47407700e+02 7.09857960e+01 1.62274631e+02 | 1.47407700e+02 7.09857960e+01 1.62274631e+02 4 5.56709370e+01 -1.36214877e+02 -6.13701086e+01 | 5.56709370e+01 -1.36214877e+02 -6.13701086e+01 5 -2.12599528e+02 1.14431689e+02 -1.34709261e+02 | -2.12599528e+02 1.14431689e+02 -1.34709261e+02 6 9.52089116e+00 -4.92026082e+01 3.38047384e+01 | 9.52089116e+00 -4.92026082e+01 3.38047384e+01 7 1.47407700e+02 7.09857960e+01 1.62274631e+02 | 1.47407700e+02 7.09857960e+01 1.62274631e+02 8 5.56709370e+01 -1.36214877e+02 -6.13701086e+01 | 5.56709370e+01 -1.36214877e+02 -6.13701086e+01 9 -2.12599528e+02 1.14431689e+02 -1.34709261e+02 | -2.12599528e+02 1.14431689e+02 -1.34709261e+02 10 9.52089116e+00 -4.92026082e+01 3.38047384e+01 | 9.52089116e+00 -4.92026082e+01 3.38047384e+01 11 1.47407700e+02 7.09857960e+01 1.62274631e+02 | 1.47407700e+02 7.09857960e+01 1.62274631e+02 12 5.56709370e+01 -1.36214877e+02 -6.13701086e+01 | 5.56709370e+01 -1.36214877e+02 -6.13701086e+01 13 -2.12599528e+02 1.14431689e+02 -1.34709261e+02 | -2.12599528e+02 1.14431689e+02 -1.34709261e+02 14 9.52089116e+00 -4.92026082e+01 3.38047384e+01 | 9.52089116e+00 -4.92026082e+01 3.38047384e+01 15 1.47407700e+02 7.09857960e+01 1.62274631e+02 | 1.47407700e+02 7.09857960e+01 1.62274631e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFF (Configuration in file "config-Mg-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 84.652497994 2^p V(r_1,...,r_N) = 84.652497994 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.34813178e+01 -7.03632528e+01 -8.31694445e+01 | 9.34813178e+01 -7.03632528e+01 -8.31694445e+01 1 -9.08472774e+01 1.12704668e+02 -5.16353113e+01 | -9.08472774e+01 1.12704668e+02 -5.16353113e+01 2 -5.77549694e+01 -6.04000146e+01 6.71808851e+01 | -5.77549694e+01 -6.04000146e+01 6.71808851e+01 3 5.51209289e+01 1.80585996e+01 6.76238707e+01 | 5.51209289e+01 1.80585996e+01 6.76238707e+01 4 9.34813178e+01 -7.03632528e+01 -8.31694445e+01 | 9.34813178e+01 -7.03632528e+01 -8.31694445e+01 5 -9.08472774e+01 1.12704668e+02 -5.16353113e+01 | -9.08472774e+01 1.12704668e+02 -5.16353113e+01 6 -5.77549694e+01 -6.04000146e+01 6.71808851e+01 | -5.77549694e+01 -6.04000146e+01 6.71808851e+01 7 5.51209289e+01 1.80585996e+01 6.76238707e+01 | 5.51209289e+01 1.80585996e+01 6.76238707e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTT (Configuration in file "config-Mg-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 207.87563659 2^p V(r_1,...,r_N) = 207.87563659 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.31090593e+02 -1.11608479e+02 -6.08563334e+01 | -1.31090593e+02 -1.11608479e+02 -6.08563334e+01 1 8.38780917e+01 1.09387541e+02 -3.57572889e+01 | 8.38780917e+01 1.09387541e+02 -3.57572889e+01 2 8.19241812e+01 -3.50699642e+01 5.41496508e+01 | 8.19241812e+01 -3.50699642e+01 5.41496508e+01 3 -3.47116797e+01 3.72909020e+01 4.24639715e+01 | -3.47116797e+01 3.72909020e+01 4.24639715e+01 4 -1.31090593e+02 -1.11608479e+02 -6.08563334e+01 | -1.31090593e+02 -1.11608479e+02 -6.08563334e+01 5 8.38780917e+01 1.09387541e+02 -3.57572889e+01 | 8.38780917e+01 1.09387541e+02 -3.57572889e+01 6 8.19241812e+01 -3.50699642e+01 5.41496508e+01 | 8.19241812e+01 -3.50699642e+01 5.41496508e+01 7 -3.47116797e+01 3.72909020e+01 4.24639715e+01 | -3.47116797e+01 3.72909020e+01 4.24639715e+01 8 -1.31090593e+02 -1.11608479e+02 -6.08563334e+01 | -1.31090593e+02 -1.11608479e+02 -6.08563334e+01 9 8.38780917e+01 1.09387541e+02 -3.57572889e+01 | 8.38780917e+01 1.09387541e+02 -3.57572889e+01 10 8.19241812e+01 -3.50699642e+01 5.41496508e+01 | 8.19241812e+01 -3.50699642e+01 5.41496508e+01 11 -3.47116797e+01 3.72909020e+01 4.24639715e+01 | -3.47116797e+01 3.72909020e+01 4.24639715e+01 12 -1.31090593e+02 -1.11608479e+02 -6.08563334e+01 | -1.31090593e+02 -1.11608479e+02 -6.08563334e+01 13 8.38780917e+01 1.09387541e+02 -3.57572889e+01 | 8.38780917e+01 1.09387541e+02 -3.57572889e+01 14 8.19241812e+01 -3.50699642e+01 5.41496508e+01 | 8.19241812e+01 -3.50699642e+01 5.41496508e+01 15 -3.47116797e+01 3.72909020e+01 4.24639715e+01 | -3.47116797e+01 3.72909020e+01 4.24639715e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTF (Configuration in file "config-Mg-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 33.839843324 2^p V(r_1,...,r_N) = 33.839843324 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.08081323e+00 -4.41959799e+00 -9.09303481e+00 | -4.08081323e+00 -4.41959799e+00 -9.09303481e+00 1 2.44623766e+01 -5.67590856e+00 -4.50332590e+01 | 2.44623766e+01 -5.67590856e+00 -4.50332590e+01 2 3.18506533e+01 -1.31715166e+01 3.03905564e+01 | 3.18506533e+01 -1.31715166e+01 3.03905564e+01 3 -5.22322166e+01 2.32670231e+01 2.37357374e+01 | -5.22322166e+01 2.32670231e+01 2.37357374e+01 4 -4.08081323e+00 -4.41959799e+00 -9.09303481e+00 | -4.08081323e+00 -4.41959799e+00 -9.09303481e+00 5 2.44623766e+01 -5.67590856e+00 -4.50332590e+01 | 2.44623766e+01 -5.67590856e+00 -4.50332590e+01 6 3.18506533e+01 -1.31715166e+01 3.03905564e+01 | 3.18506533e+01 -1.31715166e+01 3.03905564e+01 7 -5.22322166e+01 2.32670231e+01 2.37357374e+01 | -5.22322166e+01 2.32670231e+01 2.37357374e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FFT (Configuration in file "config-Mg-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 49.9316333026 2^p V(r_1,...,r_N) = 49.9316333026 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.46214328e+01 -1.04580090e+01 1.32681920e+01 | -2.46214328e+01 -1.04580090e+01 1.32681920e+01 1 3.04892454e+01 7.60829492e+01 6.62253887e+01 | 3.04892454e+01 7.60829492e+01 6.62253887e+01 2 3.12065317e+01 -7.71329815e+01 -6.36391183e+01 | 3.12065317e+01 -7.71329815e+01 -6.36391183e+01 3 -3.70743442e+01 1.15080413e+01 -1.58544624e+01 | -3.70743442e+01 1.15080413e+01 -1.58544624e+01 4 -2.46214328e+01 -1.04580090e+01 1.32681920e+01 | -2.46214328e+01 -1.04580090e+01 1.32681920e+01 5 3.04892454e+01 7.60829492e+01 6.62253887e+01 | 3.04892454e+01 7.60829492e+01 6.62253887e+01 6 3.12065317e+01 -7.71329815e+01 -6.36391183e+01 | 3.12065317e+01 -7.71329815e+01 -6.36391183e+01 7 -3.70743442e+01 1.15080413e+01 -1.58544624e+01 | -3.70743442e+01 1.15080413e+01 -1.58544624e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TTT (Configuration in file "config-Mn-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 420019151.916 2^p V(r_1,...,r_N) = 420019151.916 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.73249624e+08 -3.91041781e+07 -1.42684175e+08 | -1.73249624e+08 -3.91041781e+07 -1.42684175e+08 1 4.45064204e+08 -8.33348186e+07 -2.38536668e+08 | 4.45064204e+08 -8.33348186e+07 -2.38536668e+08 2 1.71877162e+08 -1.05214312e+08 1.54543737e+08 | 1.71877162e+08 -1.05214312e+08 1.54543737e+08 3 -4.43691743e+08 2.27653308e+08 2.26677106e+08 | -4.43691743e+08 2.27653308e+08 2.26677106e+08 4 -1.73249624e+08 -3.91041781e+07 -1.42684175e+08 | -1.73249624e+08 -3.91041781e+07 -1.42684175e+08 5 4.45064204e+08 -8.33348186e+07 -2.38536668e+08 | 4.45064204e+08 -8.33348186e+07 -2.38536668e+08 6 1.71877162e+08 -1.05214312e+08 1.54543737e+08 | 1.71877162e+08 -1.05214312e+08 1.54543737e+08 7 -4.43691743e+08 2.27653308e+08 2.26677106e+08 | -4.43691743e+08 2.27653308e+08 2.26677106e+08 8 -1.73249624e+08 -3.91041781e+07 -1.42684175e+08 | -1.73249624e+08 -3.91041781e+07 -1.42684175e+08 9 4.45064204e+08 -8.33348186e+07 -2.38536668e+08 | 4.45064204e+08 -8.33348186e+07 -2.38536668e+08 10 1.71877162e+08 -1.05214312e+08 1.54543737e+08 | 1.71877162e+08 -1.05214312e+08 1.54543737e+08 11 -4.43691743e+08 2.27653308e+08 2.26677106e+08 | -4.43691743e+08 2.27653308e+08 2.26677106e+08 12 -1.73249624e+08 -3.91041781e+07 -1.42684175e+08 | -1.73249624e+08 -3.91041781e+07 -1.42684175e+08 13 4.45064204e+08 -8.33348186e+07 -2.38536668e+08 | 4.45064204e+08 -8.33348186e+07 -2.38536668e+08 14 1.71877162e+08 -1.05214312e+08 1.54543737e+08 | 1.71877162e+08 -1.05214312e+08 1.54543737e+08 15 -4.43691743e+08 2.27653308e+08 2.26677106e+08 | -4.43691743e+08 2.27653308e+08 2.26677106e+08 16 -1.73249624e+08 -3.91041781e+07 -1.42684175e+08 | -1.73249624e+08 -3.91041781e+07 -1.42684175e+08 17 4.45064204e+08 -8.33348186e+07 -2.38536668e+08 | 4.45064204e+08 -8.33348186e+07 -2.38536668e+08 18 1.71877162e+08 -1.05214312e+08 1.54543737e+08 | 1.71877162e+08 -1.05214312e+08 1.54543737e+08 19 -4.43691743e+08 2.27653308e+08 2.26677106e+08 | -4.43691743e+08 2.27653308e+08 2.26677106e+08 20 -1.73249624e+08 -3.91041781e+07 -1.42684175e+08 | -1.73249624e+08 -3.91041781e+07 -1.42684175e+08 21 4.45064204e+08 -8.33348186e+07 -2.38536668e+08 | 4.45064204e+08 -8.33348186e+07 -2.38536668e+08 22 1.71877162e+08 -1.05214312e+08 1.54543737e+08 | 1.71877162e+08 -1.05214312e+08 1.54543737e+08 23 -4.43691743e+08 2.27653308e+08 2.26677106e+08 | -4.43691743e+08 2.27653308e+08 2.26677106e+08 24 -1.73249624e+08 -3.91041781e+07 -1.42684175e+08 | -1.73249624e+08 -3.91041781e+07 -1.42684175e+08 25 4.45064204e+08 -8.33348186e+07 -2.38536668e+08 | 4.45064204e+08 -8.33348186e+07 -2.38536668e+08 26 1.71877162e+08 -1.05214312e+08 1.54543737e+08 | 1.71877162e+08 -1.05214312e+08 1.54543737e+08 27 -4.43691743e+08 2.27653308e+08 2.26677106e+08 | -4.43691743e+08 2.27653308e+08 2.26677106e+08 28 -1.73249624e+08 -3.91041781e+07 -1.42684175e+08 | -1.73249624e+08 -3.91041781e+07 -1.42684175e+08 29 4.45064204e+08 -8.33348186e+07 -2.38536668e+08 | 4.45064204e+08 -8.33348186e+07 -2.38536668e+08 30 1.71877162e+08 -1.05214312e+08 1.54543737e+08 | 1.71877162e+08 -1.05214312e+08 1.54543737e+08 31 -4.43691743e+08 2.27653308e+08 2.26677106e+08 | -4.43691743e+08 2.27653308e+08 2.26677106e+08 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TTF (Configuration in file "config-Mn-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1035.2994951 2^p V(r_1,...,r_N) = 1035.2994951 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.87531077e+02 3.10462975e+02 -3.53113285e+02 | -6.87531077e+02 3.10462975e+02 -3.53113285e+02 1 5.43680477e+02 -4.28496336e+02 -2.39705788e+02 | 5.43680477e+02 -4.28496336e+02 -2.39705788e+02 2 2.37247165e+02 7.26332175e+01 3.99361650e+02 | 2.37247165e+02 7.26332175e+01 3.99361650e+02 3 -9.33965651e+01 4.54001430e+01 1.93457423e+02 | -9.33965651e+01 4.54001430e+01 1.93457423e+02 4 -6.87531077e+02 3.10462975e+02 -3.53113285e+02 | -6.87531077e+02 3.10462975e+02 -3.53113285e+02 5 5.43680477e+02 -4.28496336e+02 -2.39705788e+02 | 5.43680477e+02 -4.28496336e+02 -2.39705788e+02 6 2.37247165e+02 7.26332175e+01 3.99361650e+02 | 2.37247165e+02 7.26332175e+01 3.99361650e+02 7 -9.33965651e+01 4.54001430e+01 1.93457423e+02 | -9.33965651e+01 4.54001430e+01 1.93457423e+02 8 -6.87531077e+02 3.10462975e+02 -3.53113285e+02 | -6.87531077e+02 3.10462975e+02 -3.53113285e+02 9 5.43680477e+02 -4.28496336e+02 -2.39705788e+02 | 5.43680477e+02 -4.28496336e+02 -2.39705788e+02 10 2.37247165e+02 7.26332175e+01 3.99361650e+02 | 2.37247165e+02 7.26332175e+01 3.99361650e+02 11 -9.33965651e+01 4.54001430e+01 1.93457423e+02 | -9.33965651e+01 4.54001430e+01 1.93457423e+02 12 -6.87531077e+02 3.10462975e+02 -3.53113285e+02 | -6.87531077e+02 3.10462975e+02 -3.53113285e+02 13 5.43680477e+02 -4.28496336e+02 -2.39705788e+02 | 5.43680477e+02 -4.28496336e+02 -2.39705788e+02 14 2.37247165e+02 7.26332175e+01 3.99361650e+02 | 2.37247165e+02 7.26332175e+01 3.99361650e+02 15 -9.33965651e+01 4.54001430e+01 1.93457423e+02 | -9.33965651e+01 4.54001430e+01 1.93457423e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TFT (Configuration in file "config-Mn-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2533.6932427 2^p V(r_1,...,r_N) = 2533.6932427 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.38356799e+03 -1.13826671e+03 -1.35480783e+03 | 1.38356799e+03 -1.13826671e+03 -1.35480783e+03 1 -8.57353186e+02 8.09994925e+02 -9.02527142e+02 | -8.57353186e+02 8.09994925e+02 -9.02527142e+02 2 -1.06920624e+03 -5.71562463e+02 1.32527547e+03 | -1.06920624e+03 -5.71562463e+02 1.32527547e+03 3 5.42991437e+02 8.99834253e+02 9.32059501e+02 | 5.42991437e+02 8.99834253e+02 9.32059501e+02 4 1.38356799e+03 -1.13826671e+03 -1.35480783e+03 | 1.38356799e+03 -1.13826671e+03 -1.35480783e+03 5 -8.57353186e+02 8.09994925e+02 -9.02527142e+02 | -8.57353186e+02 8.09994925e+02 -9.02527142e+02 6 -1.06920624e+03 -5.71562463e+02 1.32527547e+03 | -1.06920624e+03 -5.71562463e+02 1.32527547e+03 7 5.42991437e+02 8.99834253e+02 9.32059501e+02 | 5.42991437e+02 8.99834253e+02 9.32059501e+02 8 1.38356799e+03 -1.13826671e+03 -1.35480783e+03 | 1.38356799e+03 -1.13826671e+03 -1.35480783e+03 9 -8.57353186e+02 8.09994925e+02 -9.02527142e+02 | -8.57353186e+02 8.09994925e+02 -9.02527142e+02 10 -1.06920624e+03 -5.71562463e+02 1.32527547e+03 | -1.06920624e+03 -5.71562463e+02 1.32527547e+03 11 5.42991437e+02 8.99834253e+02 9.32059501e+02 | 5.42991437e+02 8.99834253e+02 9.32059501e+02 12 1.38356799e+03 -1.13826671e+03 -1.35480783e+03 | 1.38356799e+03 -1.13826671e+03 -1.35480783e+03 13 -8.57353186e+02 8.09994925e+02 -9.02527142e+02 | -8.57353186e+02 8.09994925e+02 -9.02527142e+02 14 -1.06920624e+03 -5.71562463e+02 1.32527547e+03 | -1.06920624e+03 -5.71562463e+02 1.32527547e+03 15 5.42991437e+02 8.99834253e+02 9.32059501e+02 | 5.42991437e+02 8.99834253e+02 9.32059501e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TFF (Configuration in file "config-Mn-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 168.805925211 2^p V(r_1,...,r_N) = 168.805925211 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.25389510e+02 -1.95499470e+02 -3.27731040e+01 | -1.25389510e+02 -1.95499470e+02 -3.27731040e+01 1 3.01063805e+02 1.34302980e+02 -3.10421220e+02 | 3.01063805e+02 1.34302980e+02 -3.10421220e+02 2 2.28108125e+01 -2.25416471e+01 4.74513367e+01 | 2.28108125e+01 -2.25416471e+01 4.74513367e+01 3 -1.98485107e+02 8.37381366e+01 2.95742987e+02 | -1.98485107e+02 8.37381366e+01 2.95742987e+02 4 -1.25389510e+02 -1.95499470e+02 -3.27731040e+01 | -1.25389510e+02 -1.95499470e+02 -3.27731040e+01 5 3.01063805e+02 1.34302980e+02 -3.10421220e+02 | 3.01063805e+02 1.34302980e+02 -3.10421220e+02 6 2.28108125e+01 -2.25416471e+01 4.74513367e+01 | 2.28108125e+01 -2.25416471e+01 4.74513367e+01 7 -1.98485107e+02 8.37381366e+01 2.95742987e+02 | -1.98485107e+02 8.37381366e+01 2.95742987e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FTT (Configuration in file "config-Mn-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3208.29819834 2^p V(r_1,...,r_N) = 3208.29819834 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.94745054e+02 3.93240103e+01 6.03974021e+01 | -5.94745054e+02 3.93240103e+01 6.03974021e+01 1 1.58259004e+03 -8.00382654e+02 -2.28536305e+02 | 1.58259004e+03 -8.00382654e+02 -2.28536305e+02 2 1.21600959e+03 1.81845704e+03 -7.03679216e+02 | 1.21600959e+03 1.81845704e+03 -7.03679216e+02 3 -2.20385458e+03 -1.05739839e+03 8.71818119e+02 | -2.20385458e+03 -1.05739839e+03 8.71818119e+02 4 -5.94745054e+02 3.93240103e+01 6.03974021e+01 | -5.94745054e+02 3.93240103e+01 6.03974021e+01 5 1.58259004e+03 -8.00382654e+02 -2.28536305e+02 | 1.58259004e+03 -8.00382654e+02 -2.28536305e+02 6 1.21600959e+03 1.81845704e+03 -7.03679216e+02 | 1.21600959e+03 1.81845704e+03 -7.03679216e+02 7 -2.20385458e+03 -1.05739839e+03 8.71818119e+02 | -2.20385458e+03 -1.05739839e+03 8.71818119e+02 8 -5.94745054e+02 3.93240103e+01 6.03974021e+01 | -5.94745054e+02 3.93240103e+01 6.03974021e+01 9 1.58259004e+03 -8.00382654e+02 -2.28536305e+02 | 1.58259004e+03 -8.00382654e+02 -2.28536305e+02 10 1.21600959e+03 1.81845704e+03 -7.03679216e+02 | 1.21600959e+03 1.81845704e+03 -7.03679216e+02 11 -2.20385458e+03 -1.05739839e+03 8.71818119e+02 | -2.20385458e+03 -1.05739839e+03 8.71818119e+02 12 -5.94745054e+02 3.93240103e+01 6.03974021e+01 | -5.94745054e+02 3.93240103e+01 6.03974021e+01 13 1.58259004e+03 -8.00382654e+02 -2.28536305e+02 | 1.58259004e+03 -8.00382654e+02 -2.28536305e+02 14 1.21600959e+03 1.81845704e+03 -7.03679216e+02 | 1.21600959e+03 1.81845704e+03 -7.03679216e+02 15 -2.20385458e+03 -1.05739839e+03 8.71818119e+02 | -2.20385458e+03 -1.05739839e+03 8.71818119e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FTF (Configuration in file "config-Mn-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 519.492860783 2^p V(r_1,...,r_N) = 519.492860783 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.00442791e+02 1.25984789e+02 -3.35543571e+02 | -3.00442791e+02 1.25984789e+02 -3.35543571e+02 1 9.35110316e+01 5.50794804e+02 -6.51299605e+02 | 9.35110316e+01 5.50794804e+02 -6.51299605e+02 2 4.91028150e+02 -2.52386875e+02 6.37326040e+02 | 4.91028150e+02 -2.52386875e+02 6.37326040e+02 3 -2.84096391e+02 -4.24392718e+02 3.49517136e+02 | -2.84096391e+02 -4.24392718e+02 3.49517136e+02 4 -3.00442791e+02 1.25984789e+02 -3.35543571e+02 | -3.00442791e+02 1.25984789e+02 -3.35543571e+02 5 9.35110316e+01 5.50794804e+02 -6.51299605e+02 | 9.35110316e+01 5.50794804e+02 -6.51299605e+02 6 4.91028150e+02 -2.52386875e+02 6.37326040e+02 | 4.91028150e+02 -2.52386875e+02 6.37326040e+02 7 -2.84096391e+02 -4.24392718e+02 3.49517136e+02 | -2.84096391e+02 -4.24392718e+02 3.49517136e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FFT (Configuration in file "config-Mn-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 319.472650348 2^p V(r_1,...,r_N) = 319.472650348 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.31663332e+02 -1.20347349e+02 -5.35460694e+01 | -1.31663332e+02 -1.20347349e+02 -5.35460694e+01 1 2.82394827e+02 4.59679758e+02 -5.47852452e+02 | 2.82394827e+02 4.59679758e+02 -5.47852452e+02 2 1.56534435e+02 -4.40263828e+02 3.55088531e+02 | 1.56534435e+02 -4.40263828e+02 3.55088531e+02 3 -3.07265931e+02 1.00931419e+02 2.46309990e+02 | -3.07265931e+02 1.00931419e+02 2.46309990e+02 4 -1.31663332e+02 -1.20347349e+02 -5.35460694e+01 | -1.31663332e+02 -1.20347349e+02 -5.35460694e+01 5 2.82394827e+02 4.59679758e+02 -5.47852452e+02 | 2.82394827e+02 4.59679758e+02 -5.47852452e+02 6 1.56534435e+02 -4.40263828e+02 3.55088531e+02 | 1.56534435e+02 -4.40263828e+02 3.55088531e+02 7 -3.07265931e+02 1.00931419e+02 2.46309990e+02 | -3.07265931e+02 1.00931419e+02 2.46309990e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTT (Configuration in file "config-Mo-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4329015225.77 2^p V(r_1,...,r_N) = 4329015225.77 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.50374364e+08 -1.24648317e+07 -1.61514145e+08 | -3.50374364e+08 -1.24648317e+07 -1.61514145e+08 1 1.34622345e+09 3.06550041e+09 -4.03232914e+09 | 1.34622345e+09 3.06550041e+09 -4.03232914e+09 2 9.46652819e+08 -5.74884321e+09 2.53728733e+09 | 9.46652819e+08 -5.74884321e+09 2.53728733e+09 3 -1.94250190e+09 2.69580764e+09 1.65655595e+09 | -1.94250190e+09 2.69580764e+09 1.65655595e+09 4 -3.50374364e+08 -1.24648317e+07 -1.61514145e+08 | -3.50374364e+08 -1.24648317e+07 -1.61514145e+08 5 1.34622345e+09 3.06550041e+09 -4.03232914e+09 | 1.34622345e+09 3.06550041e+09 -4.03232914e+09 6 9.46652819e+08 -5.74884321e+09 2.53728733e+09 | 9.46652819e+08 -5.74884321e+09 2.53728733e+09 7 -1.94250190e+09 2.69580764e+09 1.65655595e+09 | -1.94250190e+09 2.69580764e+09 1.65655595e+09 8 -3.50374364e+08 -1.24648317e+07 -1.61514145e+08 | -3.50374364e+08 -1.24648317e+07 -1.61514145e+08 9 1.34622345e+09 3.06550041e+09 -4.03232914e+09 | 1.34622345e+09 3.06550041e+09 -4.03232914e+09 10 9.46652819e+08 -5.74884321e+09 2.53728733e+09 | 9.46652819e+08 -5.74884321e+09 2.53728733e+09 11 -1.94250190e+09 2.69580764e+09 1.65655595e+09 | -1.94250190e+09 2.69580764e+09 1.65655595e+09 12 -3.50374364e+08 -1.24648317e+07 -1.61514145e+08 | -3.50374364e+08 -1.24648317e+07 -1.61514145e+08 13 1.34622345e+09 3.06550041e+09 -4.03232914e+09 | 1.34622345e+09 3.06550041e+09 -4.03232914e+09 14 9.46652819e+08 -5.74884321e+09 2.53728733e+09 | 9.46652819e+08 -5.74884321e+09 2.53728733e+09 15 -1.94250190e+09 2.69580764e+09 1.65655595e+09 | -1.94250190e+09 2.69580764e+09 1.65655595e+09 16 -3.50374364e+08 -1.24648317e+07 -1.61514145e+08 | -3.50374364e+08 -1.24648317e+07 -1.61514145e+08 17 1.34622345e+09 3.06550041e+09 -4.03232914e+09 | 1.34622345e+09 3.06550041e+09 -4.03232914e+09 18 9.46652819e+08 -5.74884321e+09 2.53728733e+09 | 9.46652819e+08 -5.74884321e+09 2.53728733e+09 19 -1.94250190e+09 2.69580764e+09 1.65655595e+09 | -1.94250190e+09 2.69580764e+09 1.65655595e+09 20 -3.50374364e+08 -1.24648317e+07 -1.61514145e+08 | -3.50374364e+08 -1.24648317e+07 -1.61514145e+08 21 1.34622345e+09 3.06550041e+09 -4.03232914e+09 | 1.34622345e+09 3.06550041e+09 -4.03232914e+09 22 9.46652819e+08 -5.74884321e+09 2.53728733e+09 | 9.46652819e+08 -5.74884321e+09 2.53728733e+09 23 -1.94250190e+09 2.69580764e+09 1.65655595e+09 | -1.94250190e+09 2.69580764e+09 1.65655595e+09 24 -3.50374364e+08 -1.24648317e+07 -1.61514145e+08 | -3.50374364e+08 -1.24648317e+07 -1.61514145e+08 25 1.34622345e+09 3.06550041e+09 -4.03232914e+09 | 1.34622345e+09 3.06550041e+09 -4.03232914e+09 26 9.46652819e+08 -5.74884321e+09 2.53728733e+09 | 9.46652819e+08 -5.74884321e+09 2.53728733e+09 27 -1.94250190e+09 2.69580764e+09 1.65655595e+09 | -1.94250190e+09 2.69580764e+09 1.65655595e+09 28 -3.50374364e+08 -1.24648317e+07 -1.61514145e+08 | -3.50374364e+08 -1.24648317e+07 -1.61514145e+08 29 1.34622345e+09 3.06550041e+09 -4.03232914e+09 | 1.34622345e+09 3.06550041e+09 -4.03232914e+09 30 9.46652819e+08 -5.74884321e+09 2.53728733e+09 | 9.46652819e+08 -5.74884321e+09 2.53728733e+09 31 -1.94250190e+09 2.69580764e+09 1.65655595e+09 | -1.94250190e+09 2.69580764e+09 1.65655595e+09 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTF (Configuration in file "config-Mo-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 125895.018801 2^p V(r_1,...,r_N) = 125895.018801 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.57782611e+04 3.43009096e+04 -2.82117938e+04 | 3.57782611e+04 3.43009096e+04 -2.82117938e+04 1 -3.44561397e+04 -4.35779540e+04 -1.86622223e+04 | -3.44561397e+04 -4.35779540e+04 -1.86622223e+04 2 -9.86924186e+04 9.87344821e+04 3.31236656e+04 | -9.86924186e+04 9.87344821e+04 3.31236656e+04 3 9.73702971e+04 -8.94574377e+04 1.37503505e+04 | 9.73702971e+04 -8.94574377e+04 1.37503505e+04 4 3.57782611e+04 3.43009096e+04 -2.82117938e+04 | 3.57782611e+04 3.43009096e+04 -2.82117938e+04 5 -3.44561397e+04 -4.35779540e+04 -1.86622223e+04 | -3.44561397e+04 -4.35779540e+04 -1.86622223e+04 6 -9.86924186e+04 9.87344821e+04 3.31236656e+04 | -9.86924186e+04 9.87344821e+04 3.31236656e+04 7 9.73702971e+04 -8.94574377e+04 1.37503505e+04 | 9.73702971e+04 -8.94574377e+04 1.37503505e+04 8 3.57782611e+04 3.43009096e+04 -2.82117938e+04 | 3.57782611e+04 3.43009096e+04 -2.82117938e+04 9 -3.44561397e+04 -4.35779540e+04 -1.86622223e+04 | -3.44561397e+04 -4.35779540e+04 -1.86622223e+04 10 -9.86924186e+04 9.87344821e+04 3.31236656e+04 | -9.86924186e+04 9.87344821e+04 3.31236656e+04 11 9.73702971e+04 -8.94574377e+04 1.37503505e+04 | 9.73702971e+04 -8.94574377e+04 1.37503505e+04 12 3.57782611e+04 3.43009096e+04 -2.82117938e+04 | 3.57782611e+04 3.43009096e+04 -2.82117938e+04 13 -3.44561397e+04 -4.35779540e+04 -1.86622223e+04 | -3.44561397e+04 -4.35779540e+04 -1.86622223e+04 14 -9.86924186e+04 9.87344821e+04 3.31236656e+04 | -9.86924186e+04 9.87344821e+04 3.31236656e+04 15 9.73702971e+04 -8.94574377e+04 1.37503505e+04 | 9.73702971e+04 -8.94574377e+04 1.37503505e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFT (Configuration in file "config-Mo-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 43350.1747254 2^p V(r_1,...,r_N) = 43350.1747254 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.49085955e+04 -7.28300178e+03 -2.26809822e+04 | -2.49085955e+04 -7.28300178e+03 -2.26809822e+04 1 1.69434225e+04 9.24588702e+03 -1.46958998e+04 | 1.69434225e+04 9.24588702e+03 -1.46958998e+04 2 2.02141927e+04 -8.98370034e+03 2.19960052e+04 | 2.02141927e+04 -8.98370034e+03 2.19960052e+04 3 -1.22490197e+04 7.02081510e+03 1.53808768e+04 | -1.22490197e+04 7.02081510e+03 1.53808768e+04 4 -2.49085955e+04 -7.28300178e+03 -2.26809822e+04 | -2.49085955e+04 -7.28300178e+03 -2.26809822e+04 5 1.69434225e+04 9.24588702e+03 -1.46958998e+04 | 1.69434225e+04 9.24588702e+03 -1.46958998e+04 6 2.02141927e+04 -8.98370034e+03 2.19960052e+04 | 2.02141927e+04 -8.98370034e+03 2.19960052e+04 7 -1.22490197e+04 7.02081510e+03 1.53808768e+04 | -1.22490197e+04 7.02081510e+03 1.53808768e+04 8 -2.49085955e+04 -7.28300178e+03 -2.26809822e+04 | -2.49085955e+04 -7.28300178e+03 -2.26809822e+04 9 1.69434225e+04 9.24588702e+03 -1.46958998e+04 | 1.69434225e+04 9.24588702e+03 -1.46958998e+04 10 2.02141927e+04 -8.98370034e+03 2.19960052e+04 | 2.02141927e+04 -8.98370034e+03 2.19960052e+04 11 -1.22490197e+04 7.02081510e+03 1.53808768e+04 | -1.22490197e+04 7.02081510e+03 1.53808768e+04 12 -2.49085955e+04 -7.28300178e+03 -2.26809822e+04 | -2.49085955e+04 -7.28300178e+03 -2.26809822e+04 13 1.69434225e+04 9.24588702e+03 -1.46958998e+04 | 1.69434225e+04 9.24588702e+03 -1.46958998e+04 14 2.02141927e+04 -8.98370034e+03 2.19960052e+04 | 2.02141927e+04 -8.98370034e+03 2.19960052e+04 15 -1.22490197e+04 7.02081510e+03 1.53808768e+04 | -1.22490197e+04 7.02081510e+03 1.53808768e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFF (Configuration in file "config-Mo-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 46866.3706877 2^p V(r_1,...,r_N) = 46866.3706877 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.91092720e+04 -5.08535852e+04 -3.17284411e+04 | 4.91092720e+04 -5.08535852e+04 -3.17284411e+04 1 -4.12376435e+04 5.68104784e+04 -2.78706419e+04 | -4.12376435e+04 5.68104784e+04 -2.78706419e+04 2 -1.75337444e+04 -3.60343943e+04 3.61228023e+04 | -1.75337444e+04 -3.60343943e+04 3.61228023e+04 3 9.66211585e+03 3.00775011e+04 2.34762806e+04 | 9.66211585e+03 3.00775011e+04 2.34762806e+04 4 4.91092720e+04 -5.08535852e+04 -3.17284411e+04 | 4.91092720e+04 -5.08535852e+04 -3.17284411e+04 5 -4.12376435e+04 5.68104784e+04 -2.78706419e+04 | -4.12376435e+04 5.68104784e+04 -2.78706419e+04 6 -1.75337444e+04 -3.60343943e+04 3.61228023e+04 | -1.75337444e+04 -3.60343943e+04 3.61228023e+04 7 9.66211585e+03 3.00775011e+04 2.34762806e+04 | 9.66211585e+03 3.00775011e+04 2.34762806e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTT (Configuration in file "config-Mo-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 53078.5172536 2^p V(r_1,...,r_N) = 53078.5172536 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.33335831e+04 3.12757562e+03 1.02362492e+04 | -1.33335831e+04 3.12757562e+03 1.02362492e+04 1 1.28581788e+04 1.63544108e+03 -1.69642206e+04 | 1.28581788e+04 1.63544108e+03 -1.69642206e+04 2 1.39709176e+04 -8.54473784e+03 1.30620287e+04 | 1.39709176e+04 -8.54473784e+03 1.30620287e+04 3 -1.34955132e+04 3.78172114e+03 -6.33405731e+03 | -1.34955132e+04 3.78172114e+03 -6.33405731e+03 4 -1.33335831e+04 3.12757562e+03 1.02362492e+04 | -1.33335831e+04 3.12757562e+03 1.02362492e+04 5 1.28581788e+04 1.63544108e+03 -1.69642206e+04 | 1.28581788e+04 1.63544108e+03 -1.69642206e+04 6 1.39709176e+04 -8.54473784e+03 1.30620287e+04 | 1.39709176e+04 -8.54473784e+03 1.30620287e+04 7 -1.34955132e+04 3.78172114e+03 -6.33405731e+03 | -1.34955132e+04 3.78172114e+03 -6.33405731e+03 8 -1.33335831e+04 3.12757562e+03 1.02362492e+04 | -1.33335831e+04 3.12757562e+03 1.02362492e+04 9 1.28581788e+04 1.63544108e+03 -1.69642206e+04 | 1.28581788e+04 1.63544108e+03 -1.69642206e+04 10 1.39709176e+04 -8.54473784e+03 1.30620287e+04 | 1.39709176e+04 -8.54473784e+03 1.30620287e+04 11 -1.34955132e+04 3.78172114e+03 -6.33405731e+03 | -1.34955132e+04 3.78172114e+03 -6.33405731e+03 12 -1.33335831e+04 3.12757562e+03 1.02362492e+04 | -1.33335831e+04 3.12757562e+03 1.02362492e+04 13 1.28581788e+04 1.63544108e+03 -1.69642206e+04 | 1.28581788e+04 1.63544108e+03 -1.69642206e+04 14 1.39709176e+04 -8.54473784e+03 1.30620287e+04 | 1.39709176e+04 -8.54473784e+03 1.30620287e+04 15 -1.34955132e+04 3.78172114e+03 -6.33405731e+03 | -1.34955132e+04 3.78172114e+03 -6.33405731e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTF (Configuration in file "config-Mo-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6222.73689441 2^p V(r_1,...,r_N) = 6222.73689441 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.54168616e+03 -1.92063255e+03 -2.11967270e+03 | -2.54168616e+03 -1.92063255e+03 -2.11967270e+03 1 2.47077994e+03 3.98604536e+03 -5.11032079e+03 | 2.47077994e+03 3.98604536e+03 -5.11032079e+03 2 7.10966286e+03 -7.43488783e+03 4.03929969e+03 | 7.10966286e+03 -7.43488783e+03 4.03929969e+03 3 -7.03875664e+03 5.36947502e+03 3.19069380e+03 | -7.03875664e+03 5.36947502e+03 3.19069380e+03 4 -2.54168616e+03 -1.92063255e+03 -2.11967270e+03 | -2.54168616e+03 -1.92063255e+03 -2.11967270e+03 5 2.47077994e+03 3.98604536e+03 -5.11032079e+03 | 2.47077994e+03 3.98604536e+03 -5.11032079e+03 6 7.10966286e+03 -7.43488783e+03 4.03929969e+03 | 7.10966286e+03 -7.43488783e+03 4.03929969e+03 7 -7.03875664e+03 5.36947502e+03 3.19069380e+03 | -7.03875664e+03 5.36947502e+03 3.19069380e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FFT (Configuration in file "config-Mo-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25408.8149681 2^p V(r_1,...,r_N) = 25408.8149681 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.75393255e+04 -2.09265629e+04 -1.01887739e+04 | -1.75393255e+04 -2.09265629e+04 -1.01887739e+04 1 1.08625184e+04 8.70946699e+03 -3.74906584e+03 | 1.08625184e+04 8.70946699e+03 -3.74906584e+03 2 2.42836722e+04 -1.48878412e+04 -3.92166598e+03 | 2.42836722e+04 -1.48878412e+04 -3.92166598e+03 3 -1.76068651e+04 2.71049371e+04 1.78595057e+04 | -1.76068651e+04 2.71049371e+04 1.78595057e+04 4 -1.75393255e+04 -2.09265629e+04 -1.01887739e+04 | -1.75393255e+04 -2.09265629e+04 -1.01887739e+04 5 1.08625184e+04 8.70946699e+03 -3.74906584e+03 | 1.08625184e+04 8.70946699e+03 -3.74906584e+03 6 2.42836722e+04 -1.48878412e+04 -3.92166598e+03 | 2.42836722e+04 -1.48878412e+04 -3.92166598e+03 7 -1.76068651e+04 2.71049371e+04 1.78595057e+04 | -1.76068651e+04 2.71049371e+04 1.78595057e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mt, PBC = TTT (Configuration in file "config-Mt-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 714898.317547 2^p V(r_1,...,r_N) = 714898.317547 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.29957699e+05 -3.10278863e+05 -3.97156901e+05 | -2.29957699e+05 -3.10278863e+05 -3.97156901e+05 1 2.33688266e+05 2.42909320e+05 -5.70723554e+04 | 2.33688266e+05 2.42909320e+05 -5.70723554e+04 2 9.55193199e+04 -8.75661953e+04 4.70156882e+04 | 9.55193199e+04 -8.75661953e+04 4.70156882e+04 3 -9.92498874e+04 1.54935738e+05 4.07213568e+05 | -9.92498874e+04 1.54935738e+05 4.07213568e+05 4 -2.29957699e+05 -3.10278863e+05 -3.97156901e+05 | -2.29957699e+05 -3.10278863e+05 -3.97156901e+05 5 2.33688266e+05 2.42909320e+05 -5.70723554e+04 | 2.33688266e+05 2.42909320e+05 -5.70723554e+04 6 9.55193199e+04 -8.75661953e+04 4.70156882e+04 | 9.55193199e+04 -8.75661953e+04 4.70156882e+04 7 -9.92498874e+04 1.54935738e+05 4.07213568e+05 | -9.92498874e+04 1.54935738e+05 4.07213568e+05 8 -2.29957699e+05 -3.10278863e+05 -3.97156901e+05 | -2.29957699e+05 -3.10278863e+05 -3.97156901e+05 9 2.33688266e+05 2.42909320e+05 -5.70723554e+04 | 2.33688266e+05 2.42909320e+05 -5.70723554e+04 10 9.55193199e+04 -8.75661953e+04 4.70156882e+04 | 9.55193199e+04 -8.75661953e+04 4.70156882e+04 11 -9.92498874e+04 1.54935738e+05 4.07213568e+05 | -9.92498874e+04 1.54935738e+05 4.07213568e+05 12 -2.29957699e+05 -3.10278863e+05 -3.97156901e+05 | -2.29957699e+05 -3.10278863e+05 -3.97156901e+05 13 2.33688266e+05 2.42909320e+05 -5.70723554e+04 | 2.33688266e+05 2.42909320e+05 -5.70723554e+04 14 9.55193199e+04 -8.75661953e+04 4.70156882e+04 | 9.55193199e+04 -8.75661953e+04 4.70156882e+04 15 -9.92498874e+04 1.54935738e+05 4.07213568e+05 | -9.92498874e+04 1.54935738e+05 4.07213568e+05 16 -2.29957699e+05 -3.10278863e+05 -3.97156901e+05 | -2.29957699e+05 -3.10278863e+05 -3.97156901e+05 17 2.33688266e+05 2.42909320e+05 -5.70723554e+04 | 2.33688266e+05 2.42909320e+05 -5.70723554e+04 18 9.55193199e+04 -8.75661953e+04 4.70156882e+04 | 9.55193199e+04 -8.75661953e+04 4.70156882e+04 19 -9.92498874e+04 1.54935738e+05 4.07213568e+05 | -9.92498874e+04 1.54935738e+05 4.07213568e+05 20 -2.29957699e+05 -3.10278863e+05 -3.97156901e+05 | -2.29957699e+05 -3.10278863e+05 -3.97156901e+05 21 2.33688266e+05 2.42909320e+05 -5.70723554e+04 | 2.33688266e+05 2.42909320e+05 -5.70723554e+04 22 9.55193199e+04 -8.75661953e+04 4.70156882e+04 | 9.55193199e+04 -8.75661953e+04 4.70156882e+04 23 -9.92498874e+04 1.54935738e+05 4.07213568e+05 | -9.92498874e+04 1.54935738e+05 4.07213568e+05 24 -2.29957699e+05 -3.10278863e+05 -3.97156901e+05 | -2.29957699e+05 -3.10278863e+05 -3.97156901e+05 25 2.33688266e+05 2.42909320e+05 -5.70723554e+04 | 2.33688266e+05 2.42909320e+05 -5.70723554e+04 26 9.55193199e+04 -8.75661953e+04 4.70156882e+04 | 9.55193199e+04 -8.75661953e+04 4.70156882e+04 27 -9.92498874e+04 1.54935738e+05 4.07213568e+05 | -9.92498874e+04 1.54935738e+05 4.07213568e+05 28 -2.29957699e+05 -3.10278863e+05 -3.97156901e+05 | -2.29957699e+05 -3.10278863e+05 -3.97156901e+05 29 2.33688266e+05 2.42909320e+05 -5.70723554e+04 | 2.33688266e+05 2.42909320e+05 -5.70723554e+04 30 9.55193199e+04 -8.75661953e+04 4.70156882e+04 | 9.55193199e+04 -8.75661953e+04 4.70156882e+04 31 -9.92498874e+04 1.54935738e+05 4.07213568e+05 | -9.92498874e+04 1.54935738e+05 4.07213568e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mt, PBC = TTF (Configuration in file "config-Mt-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4929.08157188 2^p V(r_1,...,r_N) = 4929.08157188 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.44983823e+03 -7.34826227e+02 -2.20842005e+03 | -2.44983823e+03 -7.34826227e+02 -2.20842005e+03 1 3.27446409e+03 2.78562724e+03 -7.34718694e+02 | 3.27446409e+03 2.78562724e+03 -7.34718694e+02 2 -8.02958777e+02 7.80137327e+02 5.50000721e+02 | -8.02958777e+02 7.80137327e+02 5.50000721e+02 3 -2.16670829e+01 -2.83093834e+03 2.39313802e+03 | -2.16670829e+01 -2.83093834e+03 2.39313802e+03 4 -2.44983823e+03 -7.34826227e+02 -2.20842005e+03 | -2.44983823e+03 -7.34826227e+02 -2.20842005e+03 5 3.27446409e+03 2.78562724e+03 -7.34718694e+02 | 3.27446409e+03 2.78562724e+03 -7.34718694e+02 6 -8.02958777e+02 7.80137327e+02 5.50000721e+02 | -8.02958777e+02 7.80137327e+02 5.50000721e+02 7 -2.16670829e+01 -2.83093834e+03 2.39313802e+03 | -2.16670829e+01 -2.83093834e+03 2.39313802e+03 8 -2.44983823e+03 -7.34826227e+02 -2.20842005e+03 | -2.44983823e+03 -7.34826227e+02 -2.20842005e+03 9 3.27446409e+03 2.78562724e+03 -7.34718694e+02 | 3.27446409e+03 2.78562724e+03 -7.34718694e+02 10 -8.02958777e+02 7.80137327e+02 5.50000721e+02 | -8.02958777e+02 7.80137327e+02 5.50000721e+02 11 -2.16670829e+01 -2.83093834e+03 2.39313802e+03 | -2.16670829e+01 -2.83093834e+03 2.39313802e+03 12 -2.44983823e+03 -7.34826227e+02 -2.20842005e+03 | -2.44983823e+03 -7.34826227e+02 -2.20842005e+03 13 3.27446409e+03 2.78562724e+03 -7.34718694e+02 | 3.27446409e+03 2.78562724e+03 -7.34718694e+02 14 -8.02958777e+02 7.80137327e+02 5.50000721e+02 | -8.02958777e+02 7.80137327e+02 5.50000721e+02 15 -2.16670829e+01 -2.83093834e+03 2.39313802e+03 | -2.16670829e+01 -2.83093834e+03 2.39313802e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mt, PBC = TFT (Configuration in file "config-Mt-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4943.61522392 2^p V(r_1,...,r_N) = 4943.61522392 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.70755679e+02 -4.66918553e+03 -4.32889372e+03 | -3.70755679e+02 -4.66918553e+03 -4.32889372e+03 1 1.18730607e+03 1.39712472e+03 -3.54132777e+02 | 1.18730607e+03 1.39712472e+03 -3.54132777e+02 2 -3.68280313e+02 -1.04834494e+03 3.38715216e+02 | -3.68280313e+02 -1.04834494e+03 3.38715216e+02 3 -4.48270073e+02 4.32040575e+03 4.34431128e+03 | -4.48270073e+02 4.32040575e+03 4.34431128e+03 4 -3.70755679e+02 -4.66918553e+03 -4.32889372e+03 | -3.70755679e+02 -4.66918553e+03 -4.32889372e+03 5 1.18730607e+03 1.39712472e+03 -3.54132777e+02 | 1.18730607e+03 1.39712472e+03 -3.54132777e+02 6 -3.68280313e+02 -1.04834494e+03 3.38715216e+02 | -3.68280313e+02 -1.04834494e+03 3.38715216e+02 7 -4.48270073e+02 4.32040575e+03 4.34431128e+03 | -4.48270073e+02 4.32040575e+03 4.34431128e+03 8 -3.70755679e+02 -4.66918553e+03 -4.32889372e+03 | -3.70755679e+02 -4.66918553e+03 -4.32889372e+03 9 1.18730607e+03 1.39712472e+03 -3.54132777e+02 | 1.18730607e+03 1.39712472e+03 -3.54132777e+02 10 -3.68280313e+02 -1.04834494e+03 3.38715216e+02 | -3.68280313e+02 -1.04834494e+03 3.38715216e+02 11 -4.48270073e+02 4.32040575e+03 4.34431128e+03 | -4.48270073e+02 4.32040575e+03 4.34431128e+03 12 -3.70755679e+02 -4.66918553e+03 -4.32889372e+03 | -3.70755679e+02 -4.66918553e+03 -4.32889372e+03 13 1.18730607e+03 1.39712472e+03 -3.54132777e+02 | 1.18730607e+03 1.39712472e+03 -3.54132777e+02 14 -3.68280313e+02 -1.04834494e+03 3.38715216e+02 | -3.68280313e+02 -1.04834494e+03 3.38715216e+02 15 -4.48270073e+02 4.32040575e+03 4.34431128e+03 | -4.48270073e+02 4.32040575e+03 4.34431128e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mt, PBC = TFF (Configuration in file "config-Mt-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1062.67353699 2^p V(r_1,...,r_N) = 1062.67353699 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.04194555e+03 -1.99896957e+03 -6.18029410e+02 | -2.04194555e+03 -1.99896957e+03 -6.18029410e+02 1 1.86014116e+03 1.92437165e+03 -5.55144844e+02 | 1.86014116e+03 1.92437165e+03 -5.55144844e+02 2 6.26322350e+02 -4.34883480e+02 6.23977494e+02 | 6.26322350e+02 -4.34883480e+02 6.23977494e+02 3 -4.44517956e+02 5.09481400e+02 5.49196760e+02 | -4.44517956e+02 5.09481400e+02 5.49196760e+02 4 -2.04194555e+03 -1.99896957e+03 -6.18029410e+02 | -2.04194555e+03 -1.99896957e+03 -6.18029410e+02 5 1.86014116e+03 1.92437165e+03 -5.55144844e+02 | 1.86014116e+03 1.92437165e+03 -5.55144844e+02 6 6.26322350e+02 -4.34883480e+02 6.23977494e+02 | 6.26322350e+02 -4.34883480e+02 6.23977494e+02 7 -4.44517956e+02 5.09481400e+02 5.49196760e+02 | -4.44517956e+02 5.09481400e+02 5.49196760e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mt, PBC = FTT (Configuration in file "config-Mt-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 21325.8626911 2^p V(r_1,...,r_N) = 21325.8626911 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.10424250e+04 2.77401143e+04 -2.76676172e+03 | -2.10424250e+04 2.77401143e+04 -2.76676172e+03 1 2.33064883e+04 -1.96776520e+04 -6.91833826e+03 | 2.33064883e+04 -1.96776520e+04 -6.91833826e+03 2 1.03609028e+03 -4.58249078e+01 7.84373917e+02 | 1.03609028e+03 -4.58249078e+01 7.84373917e+02 3 -3.30015354e+03 -8.01663734e+03 8.90072606e+03 | -3.30015354e+03 -8.01663734e+03 8.90072606e+03 4 -2.10424250e+04 2.77401143e+04 -2.76676172e+03 | -2.10424250e+04 2.77401143e+04 -2.76676172e+03 5 2.33064883e+04 -1.96776520e+04 -6.91833826e+03 | 2.33064883e+04 -1.96776520e+04 -6.91833826e+03 6 1.03609028e+03 -4.58249078e+01 7.84373917e+02 | 1.03609028e+03 -4.58249078e+01 7.84373917e+02 7 -3.30015354e+03 -8.01663734e+03 8.90072606e+03 | -3.30015354e+03 -8.01663734e+03 8.90072606e+03 8 -2.10424250e+04 2.77401143e+04 -2.76676172e+03 | -2.10424250e+04 2.77401143e+04 -2.76676172e+03 9 2.33064883e+04 -1.96776520e+04 -6.91833826e+03 | 2.33064883e+04 -1.96776520e+04 -6.91833826e+03 10 1.03609028e+03 -4.58249078e+01 7.84373917e+02 | 1.03609028e+03 -4.58249078e+01 7.84373917e+02 11 -3.30015354e+03 -8.01663734e+03 8.90072606e+03 | -3.30015354e+03 -8.01663734e+03 8.90072606e+03 12 -2.10424250e+04 2.77401143e+04 -2.76676172e+03 | -2.10424250e+04 2.77401143e+04 -2.76676172e+03 13 2.33064883e+04 -1.96776520e+04 -6.91833826e+03 | 2.33064883e+04 -1.96776520e+04 -6.91833826e+03 14 1.03609028e+03 -4.58249078e+01 7.84373917e+02 | 1.03609028e+03 -4.58249078e+01 7.84373917e+02 15 -3.30015354e+03 -8.01663734e+03 8.90072606e+03 | -3.30015354e+03 -8.01663734e+03 8.90072606e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mt, PBC = FTF (Configuration in file "config-Mt-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1988.94793565 2^p V(r_1,...,r_N) = 1988.94793565 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.86359356e+03 2.47886227e+03 -8.82903699e+02 | -2.86359356e+03 2.47886227e+03 -8.82903699e+02 1 2.40535913e+03 -3.11582991e+03 -1.31025450e+03 | 2.40535913e+03 -3.11582991e+03 -1.31025450e+03 2 1.39642394e+03 9.06174918e+02 1.81862400e+03 | 1.39642394e+03 9.06174918e+02 1.81862400e+03 3 -9.38189497e+02 -2.69207282e+02 3.74534202e+02 | -9.38189497e+02 -2.69207282e+02 3.74534202e+02 4 -2.86359356e+03 2.47886227e+03 -8.82903699e+02 | -2.86359356e+03 2.47886227e+03 -8.82903699e+02 5 2.40535913e+03 -3.11582991e+03 -1.31025450e+03 | 2.40535913e+03 -3.11582991e+03 -1.31025450e+03 6 1.39642394e+03 9.06174918e+02 1.81862400e+03 | 1.39642394e+03 9.06174918e+02 1.81862400e+03 7 -9.38189497e+02 -2.69207282e+02 3.74534202e+02 | -9.38189497e+02 -2.69207282e+02 3.74534202e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mt, PBC = FFT (Configuration in file "config-Mt-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2309.97842588 2^p V(r_1,...,r_N) = 2309.97842588 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.06224525e+03 -2.24919644e+03 -2.63517766e+03 | -1.06224525e+03 -2.24919644e+03 -2.63517766e+03 1 3.18511849e+02 4.93623437e+02 3.53962287e+02 | 3.18511849e+02 4.93623437e+02 3.53962287e+02 2 3.98343416e+03 -2.95513908e+03 9.23442257e+02 | 3.98343416e+03 -2.95513908e+03 9.23442257e+02 3 -3.23970076e+03 4.71071207e+03 1.35777311e+03 | -3.23970076e+03 4.71071207e+03 1.35777311e+03 4 -1.06224525e+03 -2.24919644e+03 -2.63517766e+03 | -1.06224525e+03 -2.24919644e+03 -2.63517766e+03 5 3.18511849e+02 4.93623437e+02 3.53962287e+02 | 3.18511849e+02 4.93623437e+02 3.53962287e+02 6 3.98343416e+03 -2.95513908e+03 9.23442257e+02 | 3.98343416e+03 -2.95513908e+03 9.23442257e+02 7 -3.23970076e+03 4.71071207e+03 1.35777311e+03 | -3.23970076e+03 4.71071207e+03 1.35777311e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTT (Configuration in file "config-N-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 79163.9809059 2^p V(r_1,...,r_N) = 79163.9809059 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.08906730e+04 -2.92101061e+04 -6.94954068e+04 | -6.08906730e+04 -2.92101061e+04 -6.94954068e+04 1 1.44268004e+03 3.87355456e+03 -2.99253657e+03 | 1.44268004e+03 3.87355456e+03 -2.99253657e+03 2 8.33561497e+04 -7.79486182e+03 4.33175241e+04 | 8.33561497e+04 -7.79486182e+03 4.33175241e+04 3 -2.39081568e+04 3.31314134e+04 2.91704192e+04 | -2.39081568e+04 3.31314134e+04 2.91704192e+04 4 -6.08906730e+04 -2.92101061e+04 -6.94954068e+04 | -6.08906730e+04 -2.92101061e+04 -6.94954068e+04 5 1.44268004e+03 3.87355456e+03 -2.99253657e+03 | 1.44268004e+03 3.87355456e+03 -2.99253657e+03 6 8.33561497e+04 -7.79486182e+03 4.33175241e+04 | 8.33561497e+04 -7.79486182e+03 4.33175241e+04 7 -2.39081568e+04 3.31314134e+04 2.91704192e+04 | -2.39081568e+04 3.31314134e+04 2.91704192e+04 8 -6.08906730e+04 -2.92101061e+04 -6.94954068e+04 | -6.08906730e+04 -2.92101061e+04 -6.94954068e+04 9 1.44268004e+03 3.87355456e+03 -2.99253657e+03 | 1.44268004e+03 3.87355456e+03 -2.99253657e+03 10 8.33561497e+04 -7.79486182e+03 4.33175241e+04 | 8.33561497e+04 -7.79486182e+03 4.33175241e+04 11 -2.39081568e+04 3.31314134e+04 2.91704192e+04 | -2.39081568e+04 3.31314134e+04 2.91704192e+04 12 -6.08906730e+04 -2.92101061e+04 -6.94954068e+04 | -6.08906730e+04 -2.92101061e+04 -6.94954068e+04 13 1.44268004e+03 3.87355456e+03 -2.99253657e+03 | 1.44268004e+03 3.87355456e+03 -2.99253657e+03 14 8.33561497e+04 -7.79486182e+03 4.33175241e+04 | 8.33561497e+04 -7.79486182e+03 4.33175241e+04 15 -2.39081568e+04 3.31314134e+04 2.91704192e+04 | -2.39081568e+04 3.31314134e+04 2.91704192e+04 16 -6.08906730e+04 -2.92101061e+04 -6.94954068e+04 | -6.08906730e+04 -2.92101061e+04 -6.94954068e+04 17 1.44268004e+03 3.87355456e+03 -2.99253657e+03 | 1.44268004e+03 3.87355456e+03 -2.99253657e+03 18 8.33561497e+04 -7.79486182e+03 4.33175241e+04 | 8.33561497e+04 -7.79486182e+03 4.33175241e+04 19 -2.39081568e+04 3.31314134e+04 2.91704192e+04 | -2.39081568e+04 3.31314134e+04 2.91704192e+04 20 -6.08906730e+04 -2.92101061e+04 -6.94954068e+04 | -6.08906730e+04 -2.92101061e+04 -6.94954068e+04 21 1.44268004e+03 3.87355456e+03 -2.99253657e+03 | 1.44268004e+03 3.87355456e+03 -2.99253657e+03 22 8.33561497e+04 -7.79486182e+03 4.33175241e+04 | 8.33561497e+04 -7.79486182e+03 4.33175241e+04 23 -2.39081568e+04 3.31314134e+04 2.91704192e+04 | -2.39081568e+04 3.31314134e+04 2.91704192e+04 24 -6.08906730e+04 -2.92101061e+04 -6.94954068e+04 | -6.08906730e+04 -2.92101061e+04 -6.94954068e+04 25 1.44268004e+03 3.87355456e+03 -2.99253657e+03 | 1.44268004e+03 3.87355456e+03 -2.99253657e+03 26 8.33561497e+04 -7.79486182e+03 4.33175241e+04 | 8.33561497e+04 -7.79486182e+03 4.33175241e+04 27 -2.39081568e+04 3.31314134e+04 2.91704192e+04 | -2.39081568e+04 3.31314134e+04 2.91704192e+04 28 -6.08906730e+04 -2.92101061e+04 -6.94954068e+04 | -6.08906730e+04 -2.92101061e+04 -6.94954068e+04 29 1.44268004e+03 3.87355456e+03 -2.99253657e+03 | 1.44268004e+03 3.87355456e+03 -2.99253657e+03 30 8.33561497e+04 -7.79486182e+03 4.33175241e+04 | 8.33561497e+04 -7.79486182e+03 4.33175241e+04 31 -2.39081568e+04 3.31314134e+04 2.91704192e+04 | -2.39081568e+04 3.31314134e+04 2.91704192e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTF (Configuration in file "config-N-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -140.671415214 2^p V(r_1,...,r_N) = -140.671415214 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.32554070e+00 -2.95518098e-01 1.54176827e+01 | 7.32554070e+00 -2.95518098e-01 1.54176827e+01 1 -8.29642232e+00 7.99770963e-01 1.35823621e+01 | -8.29642232e+00 7.99770963e-01 1.35823621e+01 2 6.82378950e+00 -5.95218729e+00 -1.36431175e+01 | 6.82378950e+00 -5.95218729e+00 -1.36431175e+01 3 -5.85290788e+00 5.44793443e+00 -1.53569273e+01 | -5.85290788e+00 5.44793443e+00 -1.53569273e+01 4 7.32554070e+00 -2.95518098e-01 1.54176827e+01 | 7.32554070e+00 -2.95518098e-01 1.54176827e+01 5 -8.29642232e+00 7.99770963e-01 1.35823621e+01 | -8.29642232e+00 7.99770963e-01 1.35823621e+01 6 6.82378950e+00 -5.95218729e+00 -1.36431175e+01 | 6.82378950e+00 -5.95218729e+00 -1.36431175e+01 7 -5.85290788e+00 5.44793443e+00 -1.53569273e+01 | -5.85290788e+00 5.44793443e+00 -1.53569273e+01 8 7.32554070e+00 -2.95518098e-01 1.54176827e+01 | 7.32554070e+00 -2.95518098e-01 1.54176827e+01 9 -8.29642232e+00 7.99770963e-01 1.35823621e+01 | -8.29642232e+00 7.99770963e-01 1.35823621e+01 10 6.82378950e+00 -5.95218729e+00 -1.36431175e+01 | 6.82378950e+00 -5.95218729e+00 -1.36431175e+01 11 -5.85290788e+00 5.44793443e+00 -1.53569273e+01 | -5.85290788e+00 5.44793443e+00 -1.53569273e+01 12 7.32554070e+00 -2.95518098e-01 1.54176827e+01 | 7.32554070e+00 -2.95518098e-01 1.54176827e+01 13 -8.29642232e+00 7.99770963e-01 1.35823621e+01 | -8.29642232e+00 7.99770963e-01 1.35823621e+01 14 6.82378950e+00 -5.95218729e+00 -1.36431175e+01 | 6.82378950e+00 -5.95218729e+00 -1.36431175e+01 15 -5.85290788e+00 5.44793443e+00 -1.53569273e+01 | -5.85290788e+00 5.44793443e+00 -1.53569273e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFT (Configuration in file "config-N-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -139.17135315 2^p V(r_1,...,r_N) = -139.17135315 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.00816018e+00 1.70278105e+01 1.13577782e+01 | -8.00816018e+00 1.70278105e+01 1.13577782e+01 1 1.01776336e+01 -1.57363078e+01 -1.11310934e+00 | 1.01776336e+01 -1.57363078e+01 -1.11310934e+00 2 5.55605710e+00 1.50865315e+01 -5.97981084e+00 | 5.55605710e+00 1.50865315e+01 -5.97981084e+00 3 -7.72553048e+00 -1.63780343e+01 -4.26485800e+00 | -7.72553048e+00 -1.63780343e+01 -4.26485800e+00 4 -8.00816018e+00 1.70278105e+01 1.13577782e+01 | -8.00816018e+00 1.70278105e+01 1.13577782e+01 5 1.01776336e+01 -1.57363078e+01 -1.11310934e+00 | 1.01776336e+01 -1.57363078e+01 -1.11310934e+00 6 5.55605710e+00 1.50865315e+01 -5.97981084e+00 | 5.55605710e+00 1.50865315e+01 -5.97981084e+00 7 -7.72553048e+00 -1.63780343e+01 -4.26485800e+00 | -7.72553048e+00 -1.63780343e+01 -4.26485800e+00 8 -8.00816018e+00 1.70278105e+01 1.13577782e+01 | -8.00816018e+00 1.70278105e+01 1.13577782e+01 9 1.01776336e+01 -1.57363078e+01 -1.11310934e+00 | 1.01776336e+01 -1.57363078e+01 -1.11310934e+00 10 5.55605710e+00 1.50865315e+01 -5.97981084e+00 | 5.55605710e+00 1.50865315e+01 -5.97981084e+00 11 -7.72553048e+00 -1.63780343e+01 -4.26485800e+00 | -7.72553048e+00 -1.63780343e+01 -4.26485800e+00 12 -8.00816018e+00 1.70278105e+01 1.13577782e+01 | -8.00816018e+00 1.70278105e+01 1.13577782e+01 13 1.01776336e+01 -1.57363078e+01 -1.11310934e+00 | 1.01776336e+01 -1.57363078e+01 -1.11310934e+00 14 5.55605710e+00 1.50865315e+01 -5.97981084e+00 | 5.55605710e+00 1.50865315e+01 -5.97981084e+00 15 -7.72553048e+00 -1.63780343e+01 -4.26485800e+00 | -7.72553048e+00 -1.63780343e+01 -4.26485800e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFF (Configuration in file "config-N-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -34.1236111966 2^p V(r_1,...,r_N) = -34.1236111966 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.42780499e+00 1.21531296e+01 6.75873746e+00 | 5.42780499e+00 1.21531296e+01 6.75873746e+00 1 -2.43947422e+00 -1.29312470e+01 7.54688519e+00 | -2.43947422e+00 -1.29312470e+01 7.54688519e+00 2 -2.91941027e+00 7.30059474e+00 -9.13090725e+00 | -2.91941027e+00 7.30059474e+00 -9.13090725e+00 3 -6.89205016e-02 -6.52247731e+00 -5.17471540e+00 | -6.89205016e-02 -6.52247731e+00 -5.17471540e+00 4 5.42780499e+00 1.21531296e+01 6.75873746e+00 | 5.42780499e+00 1.21531296e+01 6.75873746e+00 5 -2.43947422e+00 -1.29312470e+01 7.54688519e+00 | -2.43947422e+00 -1.29312470e+01 7.54688519e+00 6 -2.91941027e+00 7.30059474e+00 -9.13090725e+00 | -2.91941027e+00 7.30059474e+00 -9.13090725e+00 7 -6.89205016e-02 -6.52247731e+00 -5.17471540e+00 | -6.89205016e-02 -6.52247731e+00 -5.17471540e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTT (Configuration in file "config-N-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -159.400432359 2^p V(r_1,...,r_N) = -159.400432359 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.01552026e+01 3.25574731e+00 -4.82456806e+00 | 2.01552026e+01 3.25574731e+00 -4.82456806e+00 1 -1.90600132e+01 -1.31270808e+01 -1.14664470e+01 | -1.90600132e+01 -1.31270808e+01 -1.14664470e+01 2 -1.86036365e+01 9.44938093e+00 9.52916425e+00 | -1.86036365e+01 9.44938093e+00 9.52916425e+00 3 1.75084471e+01 4.21952547e-01 6.76185083e+00 | 1.75084471e+01 4.21952547e-01 6.76185083e+00 4 2.01552026e+01 3.25574731e+00 -4.82456806e+00 | 2.01552026e+01 3.25574731e+00 -4.82456806e+00 5 -1.90600132e+01 -1.31270808e+01 -1.14664470e+01 | -1.90600132e+01 -1.31270808e+01 -1.14664470e+01 6 -1.86036365e+01 9.44938093e+00 9.52916425e+00 | -1.86036365e+01 9.44938093e+00 9.52916425e+00 7 1.75084471e+01 4.21952547e-01 6.76185083e+00 | 1.75084471e+01 4.21952547e-01 6.76185083e+00 8 2.01552026e+01 3.25574731e+00 -4.82456806e+00 | 2.01552026e+01 3.25574731e+00 -4.82456806e+00 9 -1.90600132e+01 -1.31270808e+01 -1.14664470e+01 | -1.90600132e+01 -1.31270808e+01 -1.14664470e+01 10 -1.86036365e+01 9.44938093e+00 9.52916425e+00 | -1.86036365e+01 9.44938093e+00 9.52916425e+00 11 1.75084471e+01 4.21952547e-01 6.76185083e+00 | 1.75084471e+01 4.21952547e-01 6.76185083e+00 12 2.01552026e+01 3.25574731e+00 -4.82456806e+00 | 2.01552026e+01 3.25574731e+00 -4.82456806e+00 13 -1.90600132e+01 -1.31270808e+01 -1.14664470e+01 | -1.90600132e+01 -1.31270808e+01 -1.14664470e+01 14 -1.86036365e+01 9.44938093e+00 9.52916425e+00 | -1.86036365e+01 9.44938093e+00 9.52916425e+00 15 1.75084471e+01 4.21952547e-01 6.76185083e+00 | 1.75084471e+01 4.21952547e-01 6.76185083e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTF (Configuration in file "config-N-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -22.706326851 2^p V(r_1,...,r_N) = -22.706326851 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.87702577e+00 -2.33069774e+00 6.56093567e+00 | 4.87702577e+00 -2.33069774e+00 6.56093567e+00 1 -5.23410233e+00 2.51292642e+00 5.93040821e+00 | -5.23410233e+00 2.51292642e+00 5.93040821e+00 2 -5.36453778e+00 -2.29431602e+00 -6.35348531e+00 | -5.36453778e+00 -2.29431602e+00 -6.35348531e+00 3 5.72161435e+00 2.11208734e+00 -6.13785857e+00 | 5.72161435e+00 2.11208734e+00 -6.13785857e+00 4 4.87702577e+00 -2.33069774e+00 6.56093567e+00 | 4.87702577e+00 -2.33069774e+00 6.56093567e+00 5 -5.23410233e+00 2.51292642e+00 5.93040821e+00 | -5.23410233e+00 2.51292642e+00 5.93040821e+00 6 -5.36453778e+00 -2.29431602e+00 -6.35348531e+00 | -5.36453778e+00 -2.29431602e+00 -6.35348531e+00 7 5.72161435e+00 2.11208734e+00 -6.13785857e+00 | 5.72161435e+00 2.11208734e+00 -6.13785857e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FFT (Configuration in file "config-N-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -77.206208712 2^p V(r_1,...,r_N) = -77.206208712 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.00039707e+01 2.25631540e+01 -1.72731049e+01 | 2.00039707e+01 2.25631540e+01 -1.72731049e+01 1 -1.86764264e+01 -1.80845056e+01 -8.52261271e+00 | -1.86764264e+01 -1.80845056e+01 -8.52261271e+00 2 -2.53380685e+01 2.10246674e+01 1.27914885e+01 | -2.53380685e+01 2.10246674e+01 1.27914885e+01 3 2.40105241e+01 -2.55033158e+01 1.30042291e+01 | 2.40105241e+01 -2.55033158e+01 1.30042291e+01 4 2.00039707e+01 2.25631540e+01 -1.72731049e+01 | 2.00039707e+01 2.25631540e+01 -1.72731049e+01 5 -1.86764264e+01 -1.80845056e+01 -8.52261271e+00 | -1.86764264e+01 -1.80845056e+01 -8.52261271e+00 6 -2.53380685e+01 2.10246674e+01 1.27914885e+01 | -2.53380685e+01 2.10246674e+01 1.27914885e+01 7 2.40105241e+01 -2.55033158e+01 1.30042291e+01 | 2.40105241e+01 -2.55033158e+01 1.30042291e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = TTT (Configuration in file "config-Na-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8800981.42129 2^p V(r_1,...,r_N) = 8800981.42129 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.12333090e+06 7.17609143e+05 -4.79651117e+06 | -3.12333090e+06 7.17609143e+05 -4.79651117e+06 1 1.10755351e+06 8.33887571e+05 -6.74001236e+05 | 1.10755351e+06 8.33887571e+05 -6.74001236e+05 2 3.50466924e+06 -5.64780260e+06 3.71864452e+06 | 3.50466924e+06 -5.64780260e+06 3.71864452e+06 3 -1.48889185e+06 4.09630589e+06 1.75186789e+06 | -1.48889185e+06 4.09630589e+06 1.75186789e+06 4 -3.12333090e+06 7.17609143e+05 -4.79651117e+06 | -3.12333090e+06 7.17609143e+05 -4.79651117e+06 5 1.10755351e+06 8.33887571e+05 -6.74001236e+05 | 1.10755351e+06 8.33887571e+05 -6.74001236e+05 6 3.50466924e+06 -5.64780260e+06 3.71864452e+06 | 3.50466924e+06 -5.64780260e+06 3.71864452e+06 7 -1.48889185e+06 4.09630589e+06 1.75186789e+06 | -1.48889185e+06 4.09630589e+06 1.75186789e+06 8 -3.12333090e+06 7.17609143e+05 -4.79651117e+06 | -3.12333090e+06 7.17609143e+05 -4.79651117e+06 9 1.10755351e+06 8.33887571e+05 -6.74001236e+05 | 1.10755351e+06 8.33887571e+05 -6.74001236e+05 10 3.50466924e+06 -5.64780260e+06 3.71864452e+06 | 3.50466924e+06 -5.64780260e+06 3.71864452e+06 11 -1.48889185e+06 4.09630589e+06 1.75186789e+06 | -1.48889185e+06 4.09630589e+06 1.75186789e+06 12 -3.12333090e+06 7.17609143e+05 -4.79651117e+06 | -3.12333090e+06 7.17609143e+05 -4.79651117e+06 13 1.10755351e+06 8.33887571e+05 -6.74001236e+05 | 1.10755351e+06 8.33887571e+05 -6.74001236e+05 14 3.50466924e+06 -5.64780260e+06 3.71864452e+06 | 3.50466924e+06 -5.64780260e+06 3.71864452e+06 15 -1.48889185e+06 4.09630589e+06 1.75186789e+06 | -1.48889185e+06 4.09630589e+06 1.75186789e+06 16 -3.12333090e+06 7.17609143e+05 -4.79651117e+06 | -3.12333090e+06 7.17609143e+05 -4.79651117e+06 17 1.10755351e+06 8.33887571e+05 -6.74001236e+05 | 1.10755351e+06 8.33887571e+05 -6.74001236e+05 18 3.50466924e+06 -5.64780260e+06 3.71864452e+06 | 3.50466924e+06 -5.64780260e+06 3.71864452e+06 19 -1.48889185e+06 4.09630589e+06 1.75186789e+06 | -1.48889185e+06 4.09630589e+06 1.75186789e+06 20 -3.12333090e+06 7.17609143e+05 -4.79651117e+06 | -3.12333090e+06 7.17609143e+05 -4.79651117e+06 21 1.10755351e+06 8.33887571e+05 -6.74001236e+05 | 1.10755351e+06 8.33887571e+05 -6.74001236e+05 22 3.50466924e+06 -5.64780260e+06 3.71864452e+06 | 3.50466924e+06 -5.64780260e+06 3.71864452e+06 23 -1.48889185e+06 4.09630589e+06 1.75186789e+06 | -1.48889185e+06 4.09630589e+06 1.75186789e+06 24 -3.12333090e+06 7.17609143e+05 -4.79651117e+06 | -3.12333090e+06 7.17609143e+05 -4.79651117e+06 25 1.10755351e+06 8.33887571e+05 -6.74001236e+05 | 1.10755351e+06 8.33887571e+05 -6.74001236e+05 26 3.50466924e+06 -5.64780260e+06 3.71864452e+06 | 3.50466924e+06 -5.64780260e+06 3.71864452e+06 27 -1.48889185e+06 4.09630589e+06 1.75186789e+06 | -1.48889185e+06 4.09630589e+06 1.75186789e+06 28 -3.12333090e+06 7.17609143e+05 -4.79651117e+06 | -3.12333090e+06 7.17609143e+05 -4.79651117e+06 29 1.10755351e+06 8.33887571e+05 -6.74001236e+05 | 1.10755351e+06 8.33887571e+05 -6.74001236e+05 30 3.50466924e+06 -5.64780260e+06 3.71864452e+06 | 3.50466924e+06 -5.64780260e+06 3.71864452e+06 31 -1.48889185e+06 4.09630589e+06 1.75186789e+06 | -1.48889185e+06 4.09630589e+06 1.75186789e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = TTF (Configuration in file "config-Na-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 36487.080637 2^p V(r_1,...,r_N) = 36487.080637 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.77688419e+04 -1.60943709e+03 -3.37074922e+04 | 2.77688419e+04 -1.60943709e+03 -3.37074922e+04 1 -4.01033682e+03 4.89364159e+03 -6.02920231e+03 | -4.01033682e+03 4.89364159e+03 -6.02920231e+03 2 -2.79782913e+04 4.15378162e+02 3.60188535e+04 | -2.79782913e+04 4.15378162e+02 3.60188535e+04 3 4.21978628e+03 -3.69958266e+03 3.71784103e+03 | 4.21978628e+03 -3.69958266e+03 3.71784103e+03 4 2.77688419e+04 -1.60943709e+03 -3.37074922e+04 | 2.77688419e+04 -1.60943709e+03 -3.37074922e+04 5 -4.01033682e+03 4.89364159e+03 -6.02920231e+03 | -4.01033682e+03 4.89364159e+03 -6.02920231e+03 6 -2.79782913e+04 4.15378162e+02 3.60188535e+04 | -2.79782913e+04 4.15378162e+02 3.60188535e+04 7 4.21978628e+03 -3.69958266e+03 3.71784103e+03 | 4.21978628e+03 -3.69958266e+03 3.71784103e+03 8 2.77688419e+04 -1.60943709e+03 -3.37074922e+04 | 2.77688419e+04 -1.60943709e+03 -3.37074922e+04 9 -4.01033682e+03 4.89364159e+03 -6.02920231e+03 | -4.01033682e+03 4.89364159e+03 -6.02920231e+03 10 -2.79782913e+04 4.15378162e+02 3.60188535e+04 | -2.79782913e+04 4.15378162e+02 3.60188535e+04 11 4.21978628e+03 -3.69958266e+03 3.71784103e+03 | 4.21978628e+03 -3.69958266e+03 3.71784103e+03 12 2.77688419e+04 -1.60943709e+03 -3.37074922e+04 | 2.77688419e+04 -1.60943709e+03 -3.37074922e+04 13 -4.01033682e+03 4.89364159e+03 -6.02920231e+03 | -4.01033682e+03 4.89364159e+03 -6.02920231e+03 14 -2.79782913e+04 4.15378162e+02 3.60188535e+04 | -2.79782913e+04 4.15378162e+02 3.60188535e+04 15 4.21978628e+03 -3.69958266e+03 3.71784103e+03 | 4.21978628e+03 -3.69958266e+03 3.71784103e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = TFT (Configuration in file "config-Na-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 36339.3312548 2^p V(r_1,...,r_N) = 36339.3312548 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.33076925e+04 -3.14288303e+03 -2.09167275e+04 | 2.33076925e+04 -3.14288303e+03 -2.09167275e+04 1 -1.69867618e+04 3.51396126e+03 1.63968688e+04 | -1.69867618e+04 3.51396126e+03 1.63968688e+04 2 -2.51691260e+04 -2.92790247e+03 2.04272760e+04 | -2.51691260e+04 -2.92790247e+03 2.04272760e+04 3 1.88481953e+04 2.55682424e+03 -1.59074172e+04 | 1.88481953e+04 2.55682424e+03 -1.59074172e+04 4 2.33076925e+04 -3.14288303e+03 -2.09167275e+04 | 2.33076925e+04 -3.14288303e+03 -2.09167275e+04 5 -1.69867618e+04 3.51396126e+03 1.63968688e+04 | -1.69867618e+04 3.51396126e+03 1.63968688e+04 6 -2.51691260e+04 -2.92790247e+03 2.04272760e+04 | -2.51691260e+04 -2.92790247e+03 2.04272760e+04 7 1.88481953e+04 2.55682424e+03 -1.59074172e+04 | 1.88481953e+04 2.55682424e+03 -1.59074172e+04 8 2.33076925e+04 -3.14288303e+03 -2.09167275e+04 | 2.33076925e+04 -3.14288303e+03 -2.09167275e+04 9 -1.69867618e+04 3.51396126e+03 1.63968688e+04 | -1.69867618e+04 3.51396126e+03 1.63968688e+04 10 -2.51691260e+04 -2.92790247e+03 2.04272760e+04 | -2.51691260e+04 -2.92790247e+03 2.04272760e+04 11 1.88481953e+04 2.55682424e+03 -1.59074172e+04 | 1.88481953e+04 2.55682424e+03 -1.59074172e+04 12 2.33076925e+04 -3.14288303e+03 -2.09167275e+04 | 2.33076925e+04 -3.14288303e+03 -2.09167275e+04 13 -1.69867618e+04 3.51396126e+03 1.63968688e+04 | -1.69867618e+04 3.51396126e+03 1.63968688e+04 14 -2.51691260e+04 -2.92790247e+03 2.04272760e+04 | -2.51691260e+04 -2.92790247e+03 2.04272760e+04 15 1.88481953e+04 2.55682424e+03 -1.59074172e+04 | 1.88481953e+04 2.55682424e+03 -1.59074172e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = TFF (Configuration in file "config-Na-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25854.4965266 2^p V(r_1,...,r_N) = 25854.4965266 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.71956817e+04 -2.10021786e+04 -3.34662806e+04 | 1.71956817e+04 -2.10021786e+04 -3.34662806e+04 1 -1.35661114e+03 6.03569933e+03 -5.90645763e+03 | -1.35661114e+03 6.03569933e+03 -5.90645763e+03 2 -3.82484684e+04 -2.60256022e+04 1.80172467e+04 | -3.82484684e+04 -2.60256022e+04 1.80172467e+04 3 2.24093979e+04 4.09920814e+04 2.13554915e+04 | 2.24093979e+04 4.09920814e+04 2.13554915e+04 4 1.71956817e+04 -2.10021786e+04 -3.34662806e+04 | 1.71956817e+04 -2.10021786e+04 -3.34662806e+04 5 -1.35661114e+03 6.03569933e+03 -5.90645763e+03 | -1.35661114e+03 6.03569933e+03 -5.90645763e+03 6 -3.82484684e+04 -2.60256022e+04 1.80172467e+04 | -3.82484684e+04 -2.60256022e+04 1.80172467e+04 7 2.24093979e+04 4.09920814e+04 2.13554915e+04 | 2.24093979e+04 4.09920814e+04 2.13554915e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = FTT (Configuration in file "config-Na-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16657.9363171 2^p V(r_1,...,r_N) = 16657.9363171 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.37268885e+03 5.74671438e+03 -5.83747915e+03 | -4.37268885e+03 5.74671438e+03 -5.83747915e+03 1 5.30896374e+03 -8.52517073e+03 -5.72165688e+03 | 5.30896374e+03 -8.52517073e+03 -5.72165688e+03 2 1.46327933e+03 6.69807920e+03 7.02668692e+03 | 1.46327933e+03 6.69807920e+03 7.02668692e+03 3 -2.39955422e+03 -3.91962285e+03 4.53244912e+03 | -2.39955422e+03 -3.91962285e+03 4.53244912e+03 4 -4.37268885e+03 5.74671438e+03 -5.83747915e+03 | -4.37268885e+03 5.74671438e+03 -5.83747915e+03 5 5.30896374e+03 -8.52517073e+03 -5.72165688e+03 | 5.30896374e+03 -8.52517073e+03 -5.72165688e+03 6 1.46327933e+03 6.69807920e+03 7.02668692e+03 | 1.46327933e+03 6.69807920e+03 7.02668692e+03 7 -2.39955422e+03 -3.91962285e+03 4.53244912e+03 | -2.39955422e+03 -3.91962285e+03 4.53244912e+03 8 -4.37268885e+03 5.74671438e+03 -5.83747915e+03 | -4.37268885e+03 5.74671438e+03 -5.83747915e+03 9 5.30896374e+03 -8.52517073e+03 -5.72165688e+03 | 5.30896374e+03 -8.52517073e+03 -5.72165688e+03 10 1.46327933e+03 6.69807920e+03 7.02668692e+03 | 1.46327933e+03 6.69807920e+03 7.02668692e+03 11 -2.39955422e+03 -3.91962285e+03 4.53244912e+03 | -2.39955422e+03 -3.91962285e+03 4.53244912e+03 12 -4.37268885e+03 5.74671438e+03 -5.83747915e+03 | -4.37268885e+03 5.74671438e+03 -5.83747915e+03 13 5.30896374e+03 -8.52517073e+03 -5.72165688e+03 | 5.30896374e+03 -8.52517073e+03 -5.72165688e+03 14 1.46327933e+03 6.69807920e+03 7.02668692e+03 | 1.46327933e+03 6.69807920e+03 7.02668692e+03 15 -2.39955422e+03 -3.91962285e+03 4.53244912e+03 | -2.39955422e+03 -3.91962285e+03 4.53244912e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = FTF (Configuration in file "config-Na-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2966.74465779 2^p V(r_1,...,r_N) = 2966.74465779 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.45899080e+03 4.65252984e+02 -3.34118740e+03 | -3.45899080e+03 4.65252984e+02 -3.34118740e+03 1 5.15890801e+02 8.92558093e+02 -1.59838429e+03 | 5.15890801e+02 8.92558093e+02 -1.59838429e+03 2 3.75511467e+03 -4.73737776e+02 3.19332537e+03 | 3.75511467e+03 -4.73737776e+02 3.19332537e+03 3 -8.12014673e+02 -8.84073301e+02 1.74624632e+03 | -8.12014673e+02 -8.84073301e+02 1.74624632e+03 4 -3.45899080e+03 4.65252984e+02 -3.34118740e+03 | -3.45899080e+03 4.65252984e+02 -3.34118740e+03 5 5.15890801e+02 8.92558093e+02 -1.59838429e+03 | 5.15890801e+02 8.92558093e+02 -1.59838429e+03 6 3.75511467e+03 -4.73737776e+02 3.19332537e+03 | 3.75511467e+03 -4.73737776e+02 3.19332537e+03 7 -8.12014673e+02 -8.84073301e+02 1.74624632e+03 | -8.12014673e+02 -8.84073301e+02 1.74624632e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = FFT (Configuration in file "config-Na-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16563.7315888 2^p V(r_1,...,r_N) = 16563.7315888 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.80850147e+04 -3.15982472e+04 -4.20618391e+03 | -2.80850147e+04 -3.15982472e+04 -4.20618391e+03 1 2.60397450e+04 2.96631270e+04 -4.79086827e+03 | 2.60397450e+04 2.96631270e+04 -4.79086827e+03 2 6.21827826e+03 -3.68899817e+03 5.54722607e+03 | 6.21827826e+03 -3.68899817e+03 5.54722607e+03 3 -4.17300858e+03 5.62411840e+03 3.44982611e+03 | -4.17300858e+03 5.62411840e+03 3.44982611e+03 4 -2.80850147e+04 -3.15982472e+04 -4.20618391e+03 | -2.80850147e+04 -3.15982472e+04 -4.20618391e+03 5 2.60397450e+04 2.96631270e+04 -4.79086827e+03 | 2.60397450e+04 2.96631270e+04 -4.79086827e+03 6 6.21827826e+03 -3.68899817e+03 5.54722607e+03 | 6.21827826e+03 -3.68899817e+03 5.54722607e+03 7 -4.17300858e+03 5.62411840e+03 3.44982611e+03 | -4.17300858e+03 5.62411840e+03 3.44982611e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TTT (Configuration in file "config-Nb-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 311625320.699 2^p V(r_1,...,r_N) = 311625320.699 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.48089197e+08 -1.72031442e+08 -1.87429392e+08 | -2.48089197e+08 -1.72031442e+08 -1.87429392e+08 1 2.10689703e+08 2.07664753e+08 2.25660008e+07 | 2.10689703e+08 2.07664753e+08 2.25660008e+07 2 5.84287775e+07 -5.33573708e+07 1.48904047e+08 | 5.84287775e+07 -5.33573708e+07 1.48904047e+08 3 -2.10292837e+07 1.77240601e+07 1.59593436e+07 | -2.10292837e+07 1.77240601e+07 1.59593436e+07 4 -2.48089197e+08 -1.72031442e+08 -1.87429392e+08 | -2.48089197e+08 -1.72031442e+08 -1.87429392e+08 5 2.10689703e+08 2.07664753e+08 2.25660008e+07 | 2.10689703e+08 2.07664753e+08 2.25660008e+07 6 5.84287775e+07 -5.33573708e+07 1.48904047e+08 | 5.84287775e+07 -5.33573708e+07 1.48904047e+08 7 -2.10292837e+07 1.77240601e+07 1.59593436e+07 | -2.10292837e+07 1.77240601e+07 1.59593436e+07 8 -2.48089197e+08 -1.72031442e+08 -1.87429392e+08 | -2.48089197e+08 -1.72031442e+08 -1.87429392e+08 9 2.10689703e+08 2.07664753e+08 2.25660008e+07 | 2.10689703e+08 2.07664753e+08 2.25660008e+07 10 5.84287775e+07 -5.33573708e+07 1.48904047e+08 | 5.84287775e+07 -5.33573708e+07 1.48904047e+08 11 -2.10292837e+07 1.77240601e+07 1.59593436e+07 | -2.10292837e+07 1.77240601e+07 1.59593436e+07 12 -2.48089197e+08 -1.72031442e+08 -1.87429392e+08 | -2.48089197e+08 -1.72031442e+08 -1.87429392e+08 13 2.10689703e+08 2.07664753e+08 2.25660008e+07 | 2.10689703e+08 2.07664753e+08 2.25660008e+07 14 5.84287775e+07 -5.33573708e+07 1.48904047e+08 | 5.84287775e+07 -5.33573708e+07 1.48904047e+08 15 -2.10292837e+07 1.77240601e+07 1.59593436e+07 | -2.10292837e+07 1.77240601e+07 1.59593436e+07 16 -2.48089197e+08 -1.72031442e+08 -1.87429392e+08 | -2.48089197e+08 -1.72031442e+08 -1.87429392e+08 17 2.10689703e+08 2.07664753e+08 2.25660008e+07 | 2.10689703e+08 2.07664753e+08 2.25660008e+07 18 5.84287775e+07 -5.33573708e+07 1.48904047e+08 | 5.84287775e+07 -5.33573708e+07 1.48904047e+08 19 -2.10292837e+07 1.77240601e+07 1.59593436e+07 | -2.10292837e+07 1.77240601e+07 1.59593436e+07 20 -2.48089197e+08 -1.72031442e+08 -1.87429392e+08 | -2.48089197e+08 -1.72031442e+08 -1.87429392e+08 21 2.10689703e+08 2.07664753e+08 2.25660008e+07 | 2.10689703e+08 2.07664753e+08 2.25660008e+07 22 5.84287775e+07 -5.33573708e+07 1.48904047e+08 | 5.84287775e+07 -5.33573708e+07 1.48904047e+08 23 -2.10292837e+07 1.77240601e+07 1.59593436e+07 | -2.10292837e+07 1.77240601e+07 1.59593436e+07 24 -2.48089197e+08 -1.72031442e+08 -1.87429392e+08 | -2.48089197e+08 -1.72031442e+08 -1.87429392e+08 25 2.10689703e+08 2.07664753e+08 2.25660008e+07 | 2.10689703e+08 2.07664753e+08 2.25660008e+07 26 5.84287775e+07 -5.33573708e+07 1.48904047e+08 | 5.84287775e+07 -5.33573708e+07 1.48904047e+08 27 -2.10292837e+07 1.77240601e+07 1.59593436e+07 | -2.10292837e+07 1.77240601e+07 1.59593436e+07 28 -2.48089197e+08 -1.72031442e+08 -1.87429392e+08 | -2.48089197e+08 -1.72031442e+08 -1.87429392e+08 29 2.10689703e+08 2.07664753e+08 2.25660008e+07 | 2.10689703e+08 2.07664753e+08 2.25660008e+07 30 5.84287775e+07 -5.33573708e+07 1.48904047e+08 | 5.84287775e+07 -5.33573708e+07 1.48904047e+08 31 -2.10292837e+07 1.77240601e+07 1.59593436e+07 | -2.10292837e+07 1.77240601e+07 1.59593436e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TTF (Configuration in file "config-Nb-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 124709.21439 2^p V(r_1,...,r_N) = 124709.21439 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.50034190e+04 -6.20090985e+03 -1.28249191e+04 | 1.50034190e+04 -6.20090985e+03 -1.28249191e+04 1 1.95581562e+04 2.21844260e+04 -5.62901677e+04 | 1.95581562e+04 2.21844260e+04 -5.62901677e+04 2 3.69007640e+04 -4.57676435e+04 2.96229948e+04 | 3.69007640e+04 -4.57676435e+04 2.96229948e+04 3 -7.14623392e+04 2.97841273e+04 3.94920919e+04 | -7.14623392e+04 2.97841273e+04 3.94920919e+04 4 1.50034190e+04 -6.20090985e+03 -1.28249191e+04 | 1.50034190e+04 -6.20090985e+03 -1.28249191e+04 5 1.95581562e+04 2.21844260e+04 -5.62901677e+04 | 1.95581562e+04 2.21844260e+04 -5.62901677e+04 6 3.69007640e+04 -4.57676435e+04 2.96229948e+04 | 3.69007640e+04 -4.57676435e+04 2.96229948e+04 7 -7.14623392e+04 2.97841273e+04 3.94920919e+04 | -7.14623392e+04 2.97841273e+04 3.94920919e+04 8 1.50034190e+04 -6.20090985e+03 -1.28249191e+04 | 1.50034190e+04 -6.20090985e+03 -1.28249191e+04 9 1.95581562e+04 2.21844260e+04 -5.62901677e+04 | 1.95581562e+04 2.21844260e+04 -5.62901677e+04 10 3.69007640e+04 -4.57676435e+04 2.96229948e+04 | 3.69007640e+04 -4.57676435e+04 2.96229948e+04 11 -7.14623392e+04 2.97841273e+04 3.94920919e+04 | -7.14623392e+04 2.97841273e+04 3.94920919e+04 12 1.50034190e+04 -6.20090985e+03 -1.28249191e+04 | 1.50034190e+04 -6.20090985e+03 -1.28249191e+04 13 1.95581562e+04 2.21844260e+04 -5.62901677e+04 | 1.95581562e+04 2.21844260e+04 -5.62901677e+04 14 3.69007640e+04 -4.57676435e+04 2.96229948e+04 | 3.69007640e+04 -4.57676435e+04 2.96229948e+04 15 -7.14623392e+04 2.97841273e+04 3.94920919e+04 | -7.14623392e+04 2.97841273e+04 3.94920919e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TFT (Configuration in file "config-Nb-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 87859.2520198 2^p V(r_1,...,r_N) = 87859.2520198 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.67538607e+03 -2.78258330e+04 2.40995868e+04 | 4.67538607e+03 -2.78258330e+04 2.40995868e+04 1 -2.60264986e+04 1.74320098e+04 -4.82881238e+03 | -2.60264986e+04 1.74320098e+04 -4.82881238e+03 2 -1.82027217e+04 -2.50545174e+04 -9.75304324e+03 | -1.82027217e+04 -2.50545174e+04 -9.75304324e+03 3 3.95538342e+04 3.54483406e+04 -9.51773122e+03 | 3.95538342e+04 3.54483406e+04 -9.51773122e+03 4 4.67538607e+03 -2.78258330e+04 2.40995868e+04 | 4.67538607e+03 -2.78258330e+04 2.40995868e+04 5 -2.60264986e+04 1.74320098e+04 -4.82881238e+03 | -2.60264986e+04 1.74320098e+04 -4.82881238e+03 6 -1.82027217e+04 -2.50545174e+04 -9.75304324e+03 | -1.82027217e+04 -2.50545174e+04 -9.75304324e+03 7 3.95538342e+04 3.54483406e+04 -9.51773122e+03 | 3.95538342e+04 3.54483406e+04 -9.51773122e+03 8 4.67538607e+03 -2.78258330e+04 2.40995868e+04 | 4.67538607e+03 -2.78258330e+04 2.40995868e+04 9 -2.60264986e+04 1.74320098e+04 -4.82881238e+03 | -2.60264986e+04 1.74320098e+04 -4.82881238e+03 10 -1.82027217e+04 -2.50545174e+04 -9.75304324e+03 | -1.82027217e+04 -2.50545174e+04 -9.75304324e+03 11 3.95538342e+04 3.54483406e+04 -9.51773122e+03 | 3.95538342e+04 3.54483406e+04 -9.51773122e+03 12 4.67538607e+03 -2.78258330e+04 2.40995868e+04 | 4.67538607e+03 -2.78258330e+04 2.40995868e+04 13 -2.60264986e+04 1.74320098e+04 -4.82881238e+03 | -2.60264986e+04 1.74320098e+04 -4.82881238e+03 14 -1.82027217e+04 -2.50545174e+04 -9.75304324e+03 | -1.82027217e+04 -2.50545174e+04 -9.75304324e+03 15 3.95538342e+04 3.54483406e+04 -9.51773122e+03 | 3.95538342e+04 3.54483406e+04 -9.51773122e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TFF (Configuration in file "config-Nb-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 60218.0389031 2^p V(r_1,...,r_N) = 60218.0389031 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.95726660e+04 -3.74237487e+04 -7.76921481e+04 | 9.95726660e+04 -3.74237487e+04 -7.76921481e+04 1 -4.13938294e+04 4.54377232e+04 -1.87535364e+04 | -4.13938294e+04 4.54377232e+04 -1.87535364e+04 2 -6.62218596e+04 -3.15404193e+04 8.00378318e+04 | -6.62218596e+04 -3.15404193e+04 8.00378318e+04 3 8.04302298e+03 2.35264448e+04 1.64078526e+04 | 8.04302298e+03 2.35264448e+04 1.64078526e+04 4 9.95726660e+04 -3.74237487e+04 -7.76921481e+04 | 9.95726660e+04 -3.74237487e+04 -7.76921481e+04 5 -4.13938294e+04 4.54377232e+04 -1.87535364e+04 | -4.13938294e+04 4.54377232e+04 -1.87535364e+04 6 -6.62218596e+04 -3.15404193e+04 8.00378318e+04 | -6.62218596e+04 -3.15404193e+04 8.00378318e+04 7 8.04302298e+03 2.35264448e+04 1.64078526e+04 | 8.04302298e+03 2.35264448e+04 1.64078526e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FTT (Configuration in file "config-Nb-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 123945.392124 2^p V(r_1,...,r_N) = 123945.392124 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.30611883e+04 2.13132002e+04 -3.37045686e+04 | -2.30611883e+04 2.13132002e+04 -3.37045686e+04 1 1.63521899e+04 -1.20424023e+04 1.44920214e+04 | 1.63521899e+04 -1.20424023e+04 1.44920214e+04 2 7.64217277e+04 6.92995974e+04 2.63541990e+03 | 7.64217277e+04 6.92995974e+04 2.63541990e+03 3 -6.97127292e+04 -7.85703953e+04 1.65771273e+04 | -6.97127292e+04 -7.85703953e+04 1.65771273e+04 4 -2.30611883e+04 2.13132002e+04 -3.37045686e+04 | -2.30611883e+04 2.13132002e+04 -3.37045686e+04 5 1.63521899e+04 -1.20424023e+04 1.44920214e+04 | 1.63521899e+04 -1.20424023e+04 1.44920214e+04 6 7.64217277e+04 6.92995974e+04 2.63541990e+03 | 7.64217277e+04 6.92995974e+04 2.63541990e+03 7 -6.97127292e+04 -7.85703953e+04 1.65771273e+04 | -6.97127292e+04 -7.85703953e+04 1.65771273e+04 8 -2.30611883e+04 2.13132002e+04 -3.37045686e+04 | -2.30611883e+04 2.13132002e+04 -3.37045686e+04 9 1.63521899e+04 -1.20424023e+04 1.44920214e+04 | 1.63521899e+04 -1.20424023e+04 1.44920214e+04 10 7.64217277e+04 6.92995974e+04 2.63541990e+03 | 7.64217277e+04 6.92995974e+04 2.63541990e+03 11 -6.97127292e+04 -7.85703953e+04 1.65771273e+04 | -6.97127292e+04 -7.85703953e+04 1.65771273e+04 12 -2.30611883e+04 2.13132002e+04 -3.37045686e+04 | -2.30611883e+04 2.13132002e+04 -3.37045686e+04 13 1.63521899e+04 -1.20424023e+04 1.44920214e+04 | 1.63521899e+04 -1.20424023e+04 1.44920214e+04 14 7.64217277e+04 6.92995974e+04 2.63541990e+03 | 7.64217277e+04 6.92995974e+04 2.63541990e+03 15 -6.97127292e+04 -7.85703953e+04 1.65771273e+04 | -6.97127292e+04 -7.85703953e+04 1.65771273e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FTF (Configuration in file "config-Nb-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 69177.9408103 2^p V(r_1,...,r_N) = 69177.9408103 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.29286821e+05 -1.38335540e+05 2.39630596e+03 | -1.29286821e+05 -1.38335540e+05 2.39630596e+03 1 1.27583057e+05 1.22190479e+05 -4.53176963e+04 | 1.27583057e+05 1.22190479e+05 -4.53176963e+04 2 1.89855563e+04 -1.11450793e+04 1.08259462e+04 | 1.89855563e+04 -1.11450793e+04 1.08259462e+04 3 -1.72817916e+04 2.72901409e+04 3.20954442e+04 | -1.72817916e+04 2.72901409e+04 3.20954442e+04 4 -1.29286821e+05 -1.38335540e+05 2.39630596e+03 | -1.29286821e+05 -1.38335540e+05 2.39630596e+03 5 1.27583057e+05 1.22190479e+05 -4.53176963e+04 | 1.27583057e+05 1.22190479e+05 -4.53176963e+04 6 1.89855563e+04 -1.11450793e+04 1.08259462e+04 | 1.89855563e+04 -1.11450793e+04 1.08259462e+04 7 -1.72817916e+04 2.72901409e+04 3.20954442e+04 | -1.72817916e+04 2.72901409e+04 3.20954442e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FFT (Configuration in file "config-Nb-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10000.4672123 2^p V(r_1,...,r_N) = 10000.4672123 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.47580386e+03 -2.47149441e+03 1.54008580e+03 | -7.47580386e+03 -2.47149441e+03 1.54008580e+03 1 6.25774067e+03 8.38200081e+03 7.55942330e+03 | 6.25774067e+03 8.38200081e+03 7.55942330e+03 2 7.14701152e+03 -9.29353090e+03 -6.62711972e+03 | 7.14701152e+03 -9.29353090e+03 -6.62711972e+03 3 -5.92894833e+03 3.38302450e+03 -2.47238937e+03 | -5.92894833e+03 3.38302450e+03 -2.47238937e+03 4 -7.47580386e+03 -2.47149441e+03 1.54008580e+03 | -7.47580386e+03 -2.47149441e+03 1.54008580e+03 5 6.25774067e+03 8.38200081e+03 7.55942330e+03 | 6.25774067e+03 8.38200081e+03 7.55942330e+03 6 7.14701152e+03 -9.29353090e+03 -6.62711972e+03 | 7.14701152e+03 -9.29353090e+03 -6.62711972e+03 7 -5.92894833e+03 3.38302450e+03 -2.47238937e+03 | -5.92894833e+03 3.38302450e+03 -2.47238937e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nd, PBC = TTT (Configuration in file "config-Nd-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 513034350.802 2^p V(r_1,...,r_N) = 513034350.802 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.94415129e+08 -3.75218806e+08 -8.77895767e+07 | -2.94415129e+08 -3.75218806e+08 -8.77895767e+07 1 2.85251816e+08 1.96276761e+08 -1.83840855e+08 | 2.85251816e+08 1.96276761e+08 -1.83840855e+08 2 8.38607946e+07 -2.08663581e+07 1.31421518e+08 | 8.38607946e+07 -2.08663581e+07 1.31421518e+08 3 -7.46974823e+07 1.99808403e+08 1.40208914e+08 | -7.46974823e+07 1.99808403e+08 1.40208914e+08 4 -2.94415129e+08 -3.75218806e+08 -8.77895767e+07 | -2.94415129e+08 -3.75218806e+08 -8.77895767e+07 5 2.85251816e+08 1.96276761e+08 -1.83840855e+08 | 2.85251816e+08 1.96276761e+08 -1.83840855e+08 6 8.38607946e+07 -2.08663581e+07 1.31421518e+08 | 8.38607946e+07 -2.08663581e+07 1.31421518e+08 7 -7.46974823e+07 1.99808403e+08 1.40208914e+08 | -7.46974823e+07 1.99808403e+08 1.40208914e+08 8 -2.94415129e+08 -3.75218806e+08 -8.77895767e+07 | -2.94415129e+08 -3.75218806e+08 -8.77895767e+07 9 2.85251816e+08 1.96276761e+08 -1.83840855e+08 | 2.85251816e+08 1.96276761e+08 -1.83840855e+08 10 8.38607946e+07 -2.08663581e+07 1.31421518e+08 | 8.38607946e+07 -2.08663581e+07 1.31421518e+08 11 -7.46974823e+07 1.99808403e+08 1.40208914e+08 | -7.46974823e+07 1.99808403e+08 1.40208914e+08 12 -2.94415129e+08 -3.75218806e+08 -8.77895767e+07 | -2.94415129e+08 -3.75218806e+08 -8.77895767e+07 13 2.85251816e+08 1.96276761e+08 -1.83840855e+08 | 2.85251816e+08 1.96276761e+08 -1.83840855e+08 14 8.38607946e+07 -2.08663581e+07 1.31421518e+08 | 8.38607946e+07 -2.08663581e+07 1.31421518e+08 15 -7.46974823e+07 1.99808403e+08 1.40208914e+08 | -7.46974823e+07 1.99808403e+08 1.40208914e+08 16 -2.94415129e+08 -3.75218806e+08 -8.77895767e+07 | -2.94415129e+08 -3.75218806e+08 -8.77895767e+07 17 2.85251816e+08 1.96276761e+08 -1.83840855e+08 | 2.85251816e+08 1.96276761e+08 -1.83840855e+08 18 8.38607946e+07 -2.08663581e+07 1.31421518e+08 | 8.38607946e+07 -2.08663581e+07 1.31421518e+08 19 -7.46974823e+07 1.99808403e+08 1.40208914e+08 | -7.46974823e+07 1.99808403e+08 1.40208914e+08 20 -2.94415129e+08 -3.75218806e+08 -8.77895767e+07 | -2.94415129e+08 -3.75218806e+08 -8.77895767e+07 21 2.85251816e+08 1.96276761e+08 -1.83840855e+08 | 2.85251816e+08 1.96276761e+08 -1.83840855e+08 22 8.38607946e+07 -2.08663581e+07 1.31421518e+08 | 8.38607946e+07 -2.08663581e+07 1.31421518e+08 23 -7.46974823e+07 1.99808403e+08 1.40208914e+08 | -7.46974823e+07 1.99808403e+08 1.40208914e+08 24 -2.94415129e+08 -3.75218806e+08 -8.77895767e+07 | -2.94415129e+08 -3.75218806e+08 -8.77895767e+07 25 2.85251816e+08 1.96276761e+08 -1.83840855e+08 | 2.85251816e+08 1.96276761e+08 -1.83840855e+08 26 8.38607946e+07 -2.08663581e+07 1.31421518e+08 | 8.38607946e+07 -2.08663581e+07 1.31421518e+08 27 -7.46974823e+07 1.99808403e+08 1.40208914e+08 | -7.46974823e+07 1.99808403e+08 1.40208914e+08 28 -2.94415129e+08 -3.75218806e+08 -8.77895767e+07 | -2.94415129e+08 -3.75218806e+08 -8.77895767e+07 29 2.85251816e+08 1.96276761e+08 -1.83840855e+08 | 2.85251816e+08 1.96276761e+08 -1.83840855e+08 30 8.38607946e+07 -2.08663581e+07 1.31421518e+08 | 8.38607946e+07 -2.08663581e+07 1.31421518e+08 31 -7.46974823e+07 1.99808403e+08 1.40208914e+08 | -7.46974823e+07 1.99808403e+08 1.40208914e+08 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nd, PBC = TTF (Configuration in file "config-Nd-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 113233.348113 2^p V(r_1,...,r_N) = 113233.348113 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.99624004e+04 -5.57154344e+04 -2.98657456e+04 | -3.99624004e+04 -5.57154344e+04 -2.98657456e+04 1 4.64113273e+04 4.05830110e+04 -1.41312517e+04 | 4.64113273e+04 4.05830110e+04 -1.41312517e+04 2 -7.89522460e+03 -4.65442078e+03 1.08743679e+04 | -7.89522460e+03 -4.65442078e+03 1.08743679e+04 3 1.44629766e+03 1.97868441e+04 3.31226294e+04 | 1.44629766e+03 1.97868441e+04 3.31226294e+04 4 -3.99624004e+04 -5.57154344e+04 -2.98657456e+04 | -3.99624004e+04 -5.57154344e+04 -2.98657456e+04 5 4.64113273e+04 4.05830110e+04 -1.41312517e+04 | 4.64113273e+04 4.05830110e+04 -1.41312517e+04 6 -7.89522460e+03 -4.65442078e+03 1.08743679e+04 | -7.89522460e+03 -4.65442078e+03 1.08743679e+04 7 1.44629766e+03 1.97868441e+04 3.31226294e+04 | 1.44629766e+03 1.97868441e+04 3.31226294e+04 8 -3.99624004e+04 -5.57154344e+04 -2.98657456e+04 | -3.99624004e+04 -5.57154344e+04 -2.98657456e+04 9 4.64113273e+04 4.05830110e+04 -1.41312517e+04 | 4.64113273e+04 4.05830110e+04 -1.41312517e+04 10 -7.89522460e+03 -4.65442078e+03 1.08743679e+04 | -7.89522460e+03 -4.65442078e+03 1.08743679e+04 11 1.44629766e+03 1.97868441e+04 3.31226294e+04 | 1.44629766e+03 1.97868441e+04 3.31226294e+04 12 -3.99624004e+04 -5.57154344e+04 -2.98657456e+04 | -3.99624004e+04 -5.57154344e+04 -2.98657456e+04 13 4.64113273e+04 4.05830110e+04 -1.41312517e+04 | 4.64113273e+04 4.05830110e+04 -1.41312517e+04 14 -7.89522460e+03 -4.65442078e+03 1.08743679e+04 | -7.89522460e+03 -4.65442078e+03 1.08743679e+04 15 1.44629766e+03 1.97868441e+04 3.31226294e+04 | 1.44629766e+03 1.97868441e+04 3.31226294e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nd, PBC = TFT (Configuration in file "config-Nd-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 269349.564799 2^p V(r_1,...,r_N) = 269349.564799 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.73584841e+04 -1.35145714e+05 -1.42840063e+05 | -1.73584841e+04 -1.35145714e+05 -1.42840063e+05 1 6.07293464e+04 4.60613483e+04 -5.15097695e+04 | 6.07293464e+04 4.60613483e+04 -5.15097695e+04 2 1.82866087e+04 -5.59129237e+04 4.37735366e+04 | 1.82866087e+04 -5.59129237e+04 4.37735366e+04 3 -6.16574711e+04 1.44997289e+05 1.50576296e+05 | -6.16574711e+04 1.44997289e+05 1.50576296e+05 4 -1.73584841e+04 -1.35145714e+05 -1.42840063e+05 | -1.73584841e+04 -1.35145714e+05 -1.42840063e+05 5 6.07293464e+04 4.60613483e+04 -5.15097695e+04 | 6.07293464e+04 4.60613483e+04 -5.15097695e+04 6 1.82866087e+04 -5.59129237e+04 4.37735366e+04 | 1.82866087e+04 -5.59129237e+04 4.37735366e+04 7 -6.16574711e+04 1.44997289e+05 1.50576296e+05 | -6.16574711e+04 1.44997289e+05 1.50576296e+05 8 -1.73584841e+04 -1.35145714e+05 -1.42840063e+05 | -1.73584841e+04 -1.35145714e+05 -1.42840063e+05 9 6.07293464e+04 4.60613483e+04 -5.15097695e+04 | 6.07293464e+04 4.60613483e+04 -5.15097695e+04 10 1.82866087e+04 -5.59129237e+04 4.37735366e+04 | 1.82866087e+04 -5.59129237e+04 4.37735366e+04 11 -6.16574711e+04 1.44997289e+05 1.50576296e+05 | -6.16574711e+04 1.44997289e+05 1.50576296e+05 12 -1.73584841e+04 -1.35145714e+05 -1.42840063e+05 | -1.73584841e+04 -1.35145714e+05 -1.42840063e+05 13 6.07293464e+04 4.60613483e+04 -5.15097695e+04 | 6.07293464e+04 4.60613483e+04 -5.15097695e+04 14 1.82866087e+04 -5.59129237e+04 4.37735366e+04 | 1.82866087e+04 -5.59129237e+04 4.37735366e+04 15 -6.16574711e+04 1.44997289e+05 1.50576296e+05 | -6.16574711e+04 1.44997289e+05 1.50576296e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nd, PBC = TFF (Configuration in file "config-Nd-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 44569.7356649 2^p V(r_1,...,r_N) = 44569.7356649 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.94645029e+04 -4.91287274e+04 -1.37808154e+04 | -3.94645029e+04 -4.91287274e+04 -1.37808154e+04 1 3.43973502e+04 4.84153740e+04 -1.83785216e+04 | 3.43973502e+04 4.84153740e+04 -1.83785216e+04 2 2.06240739e+04 -2.45324549e+04 1.92925254e+04 | 2.06240739e+04 -2.45324549e+04 1.92925254e+04 3 -1.55569211e+04 2.52458083e+04 1.28668116e+04 | -1.55569211e+04 2.52458083e+04 1.28668116e+04 4 -3.94645029e+04 -4.91287274e+04 -1.37808154e+04 | -3.94645029e+04 -4.91287274e+04 -1.37808154e+04 5 3.43973502e+04 4.84153740e+04 -1.83785216e+04 | 3.43973502e+04 4.84153740e+04 -1.83785216e+04 6 2.06240739e+04 -2.45324549e+04 1.92925254e+04 | 2.06240739e+04 -2.45324549e+04 1.92925254e+04 7 -1.55569211e+04 2.52458083e+04 1.28668116e+04 | -1.55569211e+04 2.52458083e+04 1.28668116e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nd, PBC = FTT (Configuration in file "config-Nd-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 208867.935342 2^p V(r_1,...,r_N) = 208867.935342 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.06117273e+04 3.24564872e+04 -1.01519194e+05 | -8.06117273e+04 3.24564872e+04 -1.01519194e+05 1 4.11319935e+04 3.05810042e+04 -4.07157015e+04 | 4.11319935e+04 3.05810042e+04 -4.07157015e+04 2 7.87163476e+04 -2.25050871e+04 7.76341792e+04 | 7.87163476e+04 -2.25050871e+04 7.76341792e+04 3 -3.92366138e+04 -4.05324043e+04 6.46007159e+04 | -3.92366138e+04 -4.05324043e+04 6.46007159e+04 4 -8.06117273e+04 3.24564872e+04 -1.01519194e+05 | -8.06117273e+04 3.24564872e+04 -1.01519194e+05 5 4.11319935e+04 3.05810042e+04 -4.07157015e+04 | 4.11319935e+04 3.05810042e+04 -4.07157015e+04 6 7.87163476e+04 -2.25050871e+04 7.76341792e+04 | 7.87163476e+04 -2.25050871e+04 7.76341792e+04 7 -3.92366138e+04 -4.05324043e+04 6.46007159e+04 | -3.92366138e+04 -4.05324043e+04 6.46007159e+04 8 -8.06117273e+04 3.24564872e+04 -1.01519194e+05 | -8.06117273e+04 3.24564872e+04 -1.01519194e+05 9 4.11319935e+04 3.05810042e+04 -4.07157015e+04 | 4.11319935e+04 3.05810042e+04 -4.07157015e+04 10 7.87163476e+04 -2.25050871e+04 7.76341792e+04 | 7.87163476e+04 -2.25050871e+04 7.76341792e+04 11 -3.92366138e+04 -4.05324043e+04 6.46007159e+04 | -3.92366138e+04 -4.05324043e+04 6.46007159e+04 12 -8.06117273e+04 3.24564872e+04 -1.01519194e+05 | -8.06117273e+04 3.24564872e+04 -1.01519194e+05 13 4.11319935e+04 3.05810042e+04 -4.07157015e+04 | 4.11319935e+04 3.05810042e+04 -4.07157015e+04 14 7.87163476e+04 -2.25050871e+04 7.76341792e+04 | 7.87163476e+04 -2.25050871e+04 7.76341792e+04 15 -3.92366138e+04 -4.05324043e+04 6.46007159e+04 | -3.92366138e+04 -4.05324043e+04 6.46007159e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nd, PBC = FTF (Configuration in file "config-Nd-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 65071.7627901 2^p V(r_1,...,r_N) = 65071.7627901 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.23505329e+04 -4.75228636e+04 -3.00502748e+04 | -5.23505329e+04 -4.75228636e+04 -3.00502748e+04 1 8.29376211e+04 2.91746385e+04 -5.06220390e+04 | 8.29376211e+04 2.91746385e+04 -5.06220390e+04 2 2.63828439e+04 9.53461828e+03 1.82726585e+04 | 2.63828439e+04 9.53461828e+03 1.82726585e+04 3 -5.69699321e+04 8.81360678e+03 6.23996554e+04 | -5.69699321e+04 8.81360678e+03 6.23996554e+04 4 -5.23505329e+04 -4.75228636e+04 -3.00502748e+04 | -5.23505329e+04 -4.75228636e+04 -3.00502748e+04 5 8.29376211e+04 2.91746385e+04 -5.06220390e+04 | 8.29376211e+04 2.91746385e+04 -5.06220390e+04 6 2.63828439e+04 9.53461828e+03 1.82726585e+04 | 2.63828439e+04 9.53461828e+03 1.82726585e+04 7 -5.69699321e+04 8.81360678e+03 6.23996554e+04 | -5.69699321e+04 8.81360678e+03 6.23996554e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nd, PBC = FFT (Configuration in file "config-Nd-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 59924.7387482 2^p V(r_1,...,r_N) = 59924.7387482 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.90789248e+04 -4.24930129e+04 -5.89663108e+04 | -6.90789248e+04 -4.24930129e+04 -5.89663108e+04 1 3.13760066e+04 2.78308854e+04 -3.37531541e+04 | 3.13760066e+04 2.78308854e+04 -3.37531541e+04 2 7.59583520e+04 -7.71015547e+03 5.93362267e+04 | 7.59583520e+04 -7.71015547e+03 5.93362267e+04 3 -3.82554337e+04 2.23722829e+04 3.33832383e+04 | -3.82554337e+04 2.23722829e+04 3.33832383e+04 4 -6.90789248e+04 -4.24930129e+04 -5.89663108e+04 | -6.90789248e+04 -4.24930129e+04 -5.89663108e+04 5 3.13760066e+04 2.78308854e+04 -3.37531541e+04 | 3.13760066e+04 2.78308854e+04 -3.37531541e+04 6 7.59583520e+04 -7.71015547e+03 5.93362267e+04 | 7.59583520e+04 -7.71015547e+03 5.93362267e+04 7 -3.82554337e+04 2.23722829e+04 3.33832383e+04 | -3.82554337e+04 2.23722829e+04 3.33832383e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne, PBC = TTT (Configuration in file "config-Ne-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 27.1456549991 2^p V(r_1,...,r_N) = 27.1456549991 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.70650745e-04 -4.90087619e-03 6.99869593e-03 | -8.70650745e-04 -4.90087619e-03 6.99869593e-03 1 2.99202108e+01 9.61797936e-01 -5.69575085e+01 | 2.99202108e+01 9.61797936e-01 -5.69575085e+01 2 2.33286848e-01 -4.40129575e-01 6.79984762e-02 | 2.33286848e-01 -4.40129575e-01 6.79984762e-02 3 -3.01526270e+01 -5.16767485e-01 5.68825113e+01 | -3.01526270e+01 -5.16767485e-01 5.68825113e+01 4 -8.70650745e-04 -4.90087619e-03 6.99869593e-03 | -8.70650745e-04 -4.90087619e-03 6.99869593e-03 5 2.99202108e+01 9.61797936e-01 -5.69575085e+01 | 2.99202108e+01 9.61797936e-01 -5.69575085e+01 6 2.33286848e-01 -4.40129575e-01 6.79984762e-02 | 2.33286848e-01 -4.40129575e-01 6.79984762e-02 7 -3.01526270e+01 -5.16767485e-01 5.68825113e+01 | -3.01526270e+01 -5.16767485e-01 5.68825113e+01 8 -8.70650745e-04 -4.90087619e-03 6.99869593e-03 | -8.70650745e-04 -4.90087619e-03 6.99869593e-03 9 2.99202108e+01 9.61797936e-01 -5.69575085e+01 | 2.99202108e+01 9.61797936e-01 -5.69575085e+01 10 2.33286848e-01 -4.40129575e-01 6.79984762e-02 | 2.33286848e-01 -4.40129575e-01 6.79984762e-02 11 -3.01526270e+01 -5.16767485e-01 5.68825113e+01 | -3.01526270e+01 -5.16767485e-01 5.68825113e+01 12 -8.70650745e-04 -4.90087619e-03 6.99869593e-03 | -8.70650745e-04 -4.90087619e-03 6.99869593e-03 13 2.99202108e+01 9.61797936e-01 -5.69575085e+01 | 2.99202108e+01 9.61797936e-01 -5.69575085e+01 14 2.33286848e-01 -4.40129575e-01 6.79984762e-02 | 2.33286848e-01 -4.40129575e-01 6.79984762e-02 15 -3.01526270e+01 -5.16767485e-01 5.68825113e+01 | -3.01526270e+01 -5.16767485e-01 5.68825113e+01 16 -8.70650745e-04 -4.90087619e-03 6.99869593e-03 | -8.70650745e-04 -4.90087619e-03 6.99869593e-03 17 2.99202108e+01 9.61797936e-01 -5.69575085e+01 | 2.99202108e+01 9.61797936e-01 -5.69575085e+01 18 2.33286848e-01 -4.40129575e-01 6.79984762e-02 | 2.33286848e-01 -4.40129575e-01 6.79984762e-02 19 -3.01526270e+01 -5.16767485e-01 5.68825113e+01 | -3.01526270e+01 -5.16767485e-01 5.68825113e+01 20 -8.70650745e-04 -4.90087619e-03 6.99869593e-03 | -8.70650745e-04 -4.90087619e-03 6.99869593e-03 21 2.99202108e+01 9.61797936e-01 -5.69575085e+01 | 2.99202108e+01 9.61797936e-01 -5.69575085e+01 22 2.33286848e-01 -4.40129575e-01 6.79984762e-02 | 2.33286848e-01 -4.40129575e-01 6.79984762e-02 23 -3.01526270e+01 -5.16767485e-01 5.68825113e+01 | -3.01526270e+01 -5.16767485e-01 5.68825113e+01 24 -8.70650745e-04 -4.90087619e-03 6.99869593e-03 | -8.70650745e-04 -4.90087619e-03 6.99869593e-03 25 2.99202108e+01 9.61797936e-01 -5.69575085e+01 | 2.99202108e+01 9.61797936e-01 -5.69575085e+01 26 2.33286848e-01 -4.40129575e-01 6.79984762e-02 | 2.33286848e-01 -4.40129575e-01 6.79984762e-02 27 -3.01526270e+01 -5.16767485e-01 5.68825113e+01 | -3.01526270e+01 -5.16767485e-01 5.68825113e+01 28 -8.70650745e-04 -4.90087619e-03 6.99869593e-03 | -8.70650745e-04 -4.90087619e-03 6.99869593e-03 29 2.99202108e+01 9.61797936e-01 -5.69575085e+01 | 2.99202108e+01 9.61797936e-01 -5.69575085e+01 30 2.33286848e-01 -4.40129575e-01 6.79984762e-02 | 2.33286848e-01 -4.40129575e-01 6.79984762e-02 31 -3.01526270e+01 -5.16767485e-01 5.68825113e+01 | -3.01526270e+01 -5.16767485e-01 5.68825113e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne, PBC = TTF (Configuration in file "config-Ne-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.0381990444648 2^p V(r_1,...,r_N) = 0.0381990444648 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.10602934e-01 -3.62289453e-01 -2.75383003e-01 | -1.10602934e-01 -3.62289453e-01 -2.75383003e-01 1 9.66014787e-02 7.46302651e-02 -4.55831436e-02 | 9.66014787e-02 7.46302651e-02 -4.55831436e-02 2 3.45712325e-02 -2.24216660e-02 -5.41535463e-03 | 3.45712325e-02 -2.24216660e-02 -5.41535463e-03 3 -2.05697770e-02 3.10080854e-01 3.26381501e-01 | -2.05697770e-02 3.10080854e-01 3.26381501e-01 4 -1.10602934e-01 -3.62289453e-01 -2.75383003e-01 | -1.10602934e-01 -3.62289453e-01 -2.75383003e-01 5 9.66014787e-02 7.46302651e-02 -4.55831436e-02 | 9.66014787e-02 7.46302651e-02 -4.55831436e-02 6 3.45712325e-02 -2.24216660e-02 -5.41535463e-03 | 3.45712325e-02 -2.24216660e-02 -5.41535463e-03 7 -2.05697770e-02 3.10080854e-01 3.26381501e-01 | -2.05697770e-02 3.10080854e-01 3.26381501e-01 8 -1.10602934e-01 -3.62289453e-01 -2.75383003e-01 | -1.10602934e-01 -3.62289453e-01 -2.75383003e-01 9 9.66014787e-02 7.46302651e-02 -4.55831436e-02 | 9.66014787e-02 7.46302651e-02 -4.55831436e-02 10 3.45712325e-02 -2.24216660e-02 -5.41535463e-03 | 3.45712325e-02 -2.24216660e-02 -5.41535463e-03 11 -2.05697770e-02 3.10080854e-01 3.26381501e-01 | -2.05697770e-02 3.10080854e-01 3.26381501e-01 12 -1.10602934e-01 -3.62289453e-01 -2.75383003e-01 | -1.10602934e-01 -3.62289453e-01 -2.75383003e-01 13 9.66014787e-02 7.46302651e-02 -4.55831436e-02 | 9.66014787e-02 7.46302651e-02 -4.55831436e-02 14 3.45712325e-02 -2.24216660e-02 -5.41535463e-03 | 3.45712325e-02 -2.24216660e-02 -5.41535463e-03 15 -2.05697770e-02 3.10080854e-01 3.26381501e-01 | -2.05697770e-02 3.10080854e-01 3.26381501e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne, PBC = TFT (Configuration in file "config-Ne-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.05691829585 2^p V(r_1,...,r_N) = 0.05691829585 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.15222186e-01 -1.82166634e-01 -2.40955611e-01 | -2.15222186e-01 -1.82166634e-01 -2.40955611e-01 1 4.65026790e-01 1.32392093e-01 1.07915164e-01 | 4.65026790e-01 1.32392093e-01 1.07915164e-01 2 -1.77997798e-02 -2.85793324e-02 2.67565203e-02 | -1.77997798e-02 -2.85793324e-02 2.67565203e-02 3 -2.32004824e-01 7.83538732e-02 1.06283926e-01 | -2.32004824e-01 7.83538732e-02 1.06283926e-01 4 -2.15222186e-01 -1.82166634e-01 -2.40955611e-01 | -2.15222186e-01 -1.82166634e-01 -2.40955611e-01 5 4.65026790e-01 1.32392093e-01 1.07915164e-01 | 4.65026790e-01 1.32392093e-01 1.07915164e-01 6 -1.77997798e-02 -2.85793324e-02 2.67565203e-02 | -1.77997798e-02 -2.85793324e-02 2.67565203e-02 7 -2.32004824e-01 7.83538732e-02 1.06283926e-01 | -2.32004824e-01 7.83538732e-02 1.06283926e-01 8 -2.15222186e-01 -1.82166634e-01 -2.40955611e-01 | -2.15222186e-01 -1.82166634e-01 -2.40955611e-01 9 4.65026790e-01 1.32392093e-01 1.07915164e-01 | 4.65026790e-01 1.32392093e-01 1.07915164e-01 10 -1.77997798e-02 -2.85793324e-02 2.67565203e-02 | -1.77997798e-02 -2.85793324e-02 2.67565203e-02 11 -2.32004824e-01 7.83538732e-02 1.06283926e-01 | -2.32004824e-01 7.83538732e-02 1.06283926e-01 12 -2.15222186e-01 -1.82166634e-01 -2.40955611e-01 | -2.15222186e-01 -1.82166634e-01 -2.40955611e-01 13 4.65026790e-01 1.32392093e-01 1.07915164e-01 | 4.65026790e-01 1.32392093e-01 1.07915164e-01 14 -1.77997798e-02 -2.85793324e-02 2.67565203e-02 | -1.77997798e-02 -2.85793324e-02 2.67565203e-02 15 -2.32004824e-01 7.83538732e-02 1.06283926e-01 | -2.32004824e-01 7.83538732e-02 1.06283926e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne, PBC = TFF (Configuration in file "config-Ne-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.15110422905 2^p V(r_1,...,r_N) = 0.15110422905 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.02783424e+00 5.10812580e-01 -1.07692418e+00 | -1.02783424e+00 5.10812580e-01 -1.07692418e+00 1 3.71828271e-02 -1.68216505e-02 -2.31904173e-02 | 3.71828271e-02 -1.68216505e-02 -2.31904173e-02 2 1.02970175e+00 -5.22283884e-01 1.05553380e+00 | 1.02970175e+00 -5.22283884e-01 1.05553380e+00 3 -3.90503353e-02 2.82929543e-02 4.45807980e-02 | -3.90503353e-02 2.82929543e-02 4.45807980e-02 4 -1.02783424e+00 5.10812580e-01 -1.07692418e+00 | -1.02783424e+00 5.10812580e-01 -1.07692418e+00 5 3.71828271e-02 -1.68216505e-02 -2.31904173e-02 | 3.71828271e-02 -1.68216505e-02 -2.31904173e-02 6 1.02970175e+00 -5.22283884e-01 1.05553380e+00 | 1.02970175e+00 -5.22283884e-01 1.05553380e+00 7 -3.90503353e-02 2.82929543e-02 4.45807980e-02 | -3.90503353e-02 2.82929543e-02 4.45807980e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne, PBC = FTT (Configuration in file "config-Ne-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.0637284247207 2^p V(r_1,...,r_N) = -0.0637284247207 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.01643588e-02 7.46889088e-03 6.90744095e-03 | 1.01643588e-02 7.46889088e-03 6.90744095e-03 1 -5.06906031e-03 2.27325370e-02 -2.17536013e-02 | -5.06906031e-03 2.27325370e-02 -2.17536013e-02 2 -1.41502705e-02 -2.12471873e-02 2.32352417e-02 | -1.41502705e-02 -2.12471873e-02 2.32352417e-02 3 9.05497196e-03 -8.95424057e-03 -8.38908138e-03 | 9.05497196e-03 -8.95424057e-03 -8.38908138e-03 4 1.01643588e-02 7.46889088e-03 6.90744095e-03 | 1.01643588e-02 7.46889088e-03 6.90744095e-03 5 -5.06906031e-03 2.27325370e-02 -2.17536013e-02 | -5.06906031e-03 2.27325370e-02 -2.17536013e-02 6 -1.41502705e-02 -2.12471873e-02 2.32352417e-02 | -1.41502705e-02 -2.12471873e-02 2.32352417e-02 7 9.05497196e-03 -8.95424057e-03 -8.38908138e-03 | 9.05497196e-03 -8.95424057e-03 -8.38908138e-03 8 1.01643588e-02 7.46889088e-03 6.90744095e-03 | 1.01643588e-02 7.46889088e-03 6.90744095e-03 9 -5.06906031e-03 2.27325370e-02 -2.17536013e-02 | -5.06906031e-03 2.27325370e-02 -2.17536013e-02 10 -1.41502705e-02 -2.12471873e-02 2.32352417e-02 | -1.41502705e-02 -2.12471873e-02 2.32352417e-02 11 9.05497196e-03 -8.95424057e-03 -8.38908138e-03 | 9.05497196e-03 -8.95424057e-03 -8.38908138e-03 12 1.01643588e-02 7.46889088e-03 6.90744095e-03 | 1.01643588e-02 7.46889088e-03 6.90744095e-03 13 -5.06906031e-03 2.27325370e-02 -2.17536013e-02 | -5.06906031e-03 2.27325370e-02 -2.17536013e-02 14 -1.41502705e-02 -2.12471873e-02 2.32352417e-02 | -1.41502705e-02 -2.12471873e-02 2.32352417e-02 15 9.05497196e-03 -8.95424057e-03 -8.38908138e-03 | 9.05497196e-03 -8.95424057e-03 -8.38908138e-03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne, PBC = FTF (Configuration in file "config-Ne-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.0282095078585 2^p V(r_1,...,r_N) = -0.0282095078585 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.93528981e-03 -2.56676171e-02 -3.59141750e-03 | 2.93528981e-03 -2.56676171e-02 -3.59141750e-03 1 1.50359985e-02 -9.01419555e-03 -1.16134158e-02 | 1.50359985e-02 -9.01419555e-03 -1.16134158e-02 2 -1.11634902e-02 7.68621376e-03 -1.16297862e-02 | -1.11634902e-02 7.68621376e-03 -1.16297862e-02 3 -6.80779804e-03 2.69955989e-02 2.68346195e-02 | -6.80779804e-03 2.69955989e-02 2.68346195e-02 4 2.93528981e-03 -2.56676171e-02 -3.59141750e-03 | 2.93528981e-03 -2.56676171e-02 -3.59141750e-03 5 1.50359985e-02 -9.01419555e-03 -1.16134158e-02 | 1.50359985e-02 -9.01419555e-03 -1.16134158e-02 6 -1.11634902e-02 7.68621376e-03 -1.16297862e-02 | -1.11634902e-02 7.68621376e-03 -1.16297862e-02 7 -6.80779804e-03 2.69955989e-02 2.68346195e-02 | -6.80779804e-03 2.69955989e-02 2.68346195e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne, PBC = FFT (Configuration in file "config-Ne-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10.9479244071 2^p V(r_1,...,r_N) = 10.9479244071 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.84523367e+01 -4.26459047e+01 -5.49458282e+01 | -1.84523367e+01 -4.26459047e+01 -5.49458282e+01 1 2.92739538e+01 2.00281703e+01 -2.99568577e+00 | 2.92739538e+01 2.00281703e+01 -2.99568577e+00 2 3.40276816e+00 -4.08593782e+00 1.69322107e+00 | 3.40276816e+00 -4.08593782e+00 1.69322107e+00 3 -1.42243853e+01 2.67036722e+01 5.62482929e+01 | -1.42243853e+01 2.67036722e+01 5.62482929e+01 4 -1.84523367e+01 -4.26459047e+01 -5.49458282e+01 | -1.84523367e+01 -4.26459047e+01 -5.49458282e+01 5 2.92739538e+01 2.00281703e+01 -2.99568577e+00 | 2.92739538e+01 2.00281703e+01 -2.99568577e+00 6 3.40276816e+00 -4.08593782e+00 1.69322107e+00 | 3.40276816e+00 -4.08593782e+00 1.69322107e+00 7 -1.42243853e+01 2.67036722e+01 5.62482929e+01 | -1.42243853e+01 2.67036722e+01 5.62482929e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 34892359.9054 2^p V(r_1,...,r_N) = 34892359.9054 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.88278650e+07 -4.65234968e+04 -2.45750686e+07 | -1.88278650e+07 -4.65234968e+04 -2.45750686e+07 1 1.42679482e+07 1.93322096e+07 -1.51056705e+07 | 1.42679482e+07 1.93322096e+07 -1.51056705e+07 2 9.11181224e+06 -2.34340507e+07 3.69429076e+07 | 9.11181224e+06 -2.34340507e+07 3.69429076e+07 3 -4.55189544e+06 4.14836463e+06 2.73783157e+06 | -4.55189544e+06 4.14836463e+06 2.73783157e+06 4 -1.88278650e+07 -4.65234968e+04 -2.45750686e+07 | -1.88278650e+07 -4.65234968e+04 -2.45750686e+07 5 1.42679482e+07 1.93322096e+07 -1.51056705e+07 | 1.42679482e+07 1.93322096e+07 -1.51056705e+07 6 9.11181224e+06 -2.34340507e+07 3.69429076e+07 | 9.11181224e+06 -2.34340507e+07 3.69429076e+07 7 -4.55189544e+06 4.14836463e+06 2.73783157e+06 | -4.55189544e+06 4.14836463e+06 2.73783157e+06 8 -1.88278650e+07 -4.65234968e+04 -2.45750686e+07 | -1.88278650e+07 -4.65234968e+04 -2.45750686e+07 9 1.42679482e+07 1.93322096e+07 -1.51056705e+07 | 1.42679482e+07 1.93322096e+07 -1.51056705e+07 10 9.11181224e+06 -2.34340507e+07 3.69429076e+07 | 9.11181224e+06 -2.34340507e+07 3.69429076e+07 11 -4.55189544e+06 4.14836463e+06 2.73783157e+06 | -4.55189544e+06 4.14836463e+06 2.73783157e+06 12 -1.88278650e+07 -4.65234968e+04 -2.45750686e+07 | -1.88278650e+07 -4.65234968e+04 -2.45750686e+07 13 1.42679482e+07 1.93322096e+07 -1.51056705e+07 | 1.42679482e+07 1.93322096e+07 -1.51056705e+07 14 9.11181224e+06 -2.34340507e+07 3.69429076e+07 | 9.11181224e+06 -2.34340507e+07 3.69429076e+07 15 -4.55189544e+06 4.14836463e+06 2.73783157e+06 | -4.55189544e+06 4.14836463e+06 2.73783157e+06 16 -1.88278650e+07 -4.65234968e+04 -2.45750686e+07 | -1.88278650e+07 -4.65234968e+04 -2.45750686e+07 17 1.42679482e+07 1.93322096e+07 -1.51056705e+07 | 1.42679482e+07 1.93322096e+07 -1.51056705e+07 18 9.11181224e+06 -2.34340507e+07 3.69429076e+07 | 9.11181224e+06 -2.34340507e+07 3.69429076e+07 19 -4.55189544e+06 4.14836463e+06 2.73783157e+06 | -4.55189544e+06 4.14836463e+06 2.73783157e+06 20 -1.88278650e+07 -4.65234968e+04 -2.45750686e+07 | -1.88278650e+07 -4.65234968e+04 -2.45750686e+07 21 1.42679482e+07 1.93322096e+07 -1.51056705e+07 | 1.42679482e+07 1.93322096e+07 -1.51056705e+07 22 9.11181224e+06 -2.34340507e+07 3.69429076e+07 | 9.11181224e+06 -2.34340507e+07 3.69429076e+07 23 -4.55189544e+06 4.14836463e+06 2.73783157e+06 | -4.55189544e+06 4.14836463e+06 2.73783157e+06 24 -1.88278650e+07 -4.65234968e+04 -2.45750686e+07 | -1.88278650e+07 -4.65234968e+04 -2.45750686e+07 25 1.42679482e+07 1.93322096e+07 -1.51056705e+07 | 1.42679482e+07 1.93322096e+07 -1.51056705e+07 26 9.11181224e+06 -2.34340507e+07 3.69429076e+07 | 9.11181224e+06 -2.34340507e+07 3.69429076e+07 27 -4.55189544e+06 4.14836463e+06 2.73783157e+06 | -4.55189544e+06 4.14836463e+06 2.73783157e+06 28 -1.88278650e+07 -4.65234968e+04 -2.45750686e+07 | -1.88278650e+07 -4.65234968e+04 -2.45750686e+07 29 1.42679482e+07 1.93322096e+07 -1.51056705e+07 | 1.42679482e+07 1.93322096e+07 -1.51056705e+07 30 9.11181224e+06 -2.34340507e+07 3.69429076e+07 | 9.11181224e+06 -2.34340507e+07 3.69429076e+07 31 -4.55189544e+06 4.14836463e+06 2.73783157e+06 | -4.55189544e+06 4.14836463e+06 2.73783157e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1940.26748089 2^p V(r_1,...,r_N) = 1940.26748089 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.75084545e+01 -9.90397996e+02 -1.02780045e+03 | -5.75084545e+01 -9.90397996e+02 -1.02780045e+03 1 1.31900801e+03 2.22041146e+02 -1.58301188e+03 | 1.31900801e+03 2.22041146e+02 -1.58301188e+03 2 -9.81665046e+01 -1.96701727e+02 3.86491060e+02 | -9.81665046e+01 -1.96701727e+02 3.86491060e+02 3 -1.16333305e+03 9.65058577e+02 2.22432126e+03 | -1.16333305e+03 9.65058577e+02 2.22432126e+03 4 -5.75084545e+01 -9.90397996e+02 -1.02780045e+03 | -5.75084545e+01 -9.90397996e+02 -1.02780045e+03 5 1.31900801e+03 2.22041146e+02 -1.58301188e+03 | 1.31900801e+03 2.22041146e+02 -1.58301188e+03 6 -9.81665046e+01 -1.96701727e+02 3.86491060e+02 | -9.81665046e+01 -1.96701727e+02 3.86491060e+02 7 -1.16333305e+03 9.65058577e+02 2.22432126e+03 | -1.16333305e+03 9.65058577e+02 2.22432126e+03 8 -5.75084545e+01 -9.90397996e+02 -1.02780045e+03 | -5.75084545e+01 -9.90397996e+02 -1.02780045e+03 9 1.31900801e+03 2.22041146e+02 -1.58301188e+03 | 1.31900801e+03 2.22041146e+02 -1.58301188e+03 10 -9.81665046e+01 -1.96701727e+02 3.86491060e+02 | -9.81665046e+01 -1.96701727e+02 3.86491060e+02 11 -1.16333305e+03 9.65058577e+02 2.22432126e+03 | -1.16333305e+03 9.65058577e+02 2.22432126e+03 12 -5.75084545e+01 -9.90397996e+02 -1.02780045e+03 | -5.75084545e+01 -9.90397996e+02 -1.02780045e+03 13 1.31900801e+03 2.22041146e+02 -1.58301188e+03 | 1.31900801e+03 2.22041146e+02 -1.58301188e+03 14 -9.81665046e+01 -1.96701727e+02 3.86491060e+02 | -9.81665046e+01 -1.96701727e+02 3.86491060e+02 15 -1.16333305e+03 9.65058577e+02 2.22432126e+03 | -1.16333305e+03 9.65058577e+02 2.22432126e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 716.128882513 2^p V(r_1,...,r_N) = 716.128882513 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.48231392e+02 -5.02042379e+02 -3.30868371e+02 | -8.48231392e+02 -5.02042379e+02 -3.30868371e+02 1 3.90807604e+02 5.60713261e+02 6.82297189e+01 | 3.90807604e+02 5.60713261e+02 6.82297189e+01 2 4.41613751e+02 -1.80860204e+02 4.02127263e+02 | 4.41613751e+02 -1.80860204e+02 4.02127263e+02 3 1.58100373e+01 1.22189322e+02 -1.39488611e+02 | 1.58100373e+01 1.22189322e+02 -1.39488611e+02 4 -8.48231392e+02 -5.02042379e+02 -3.30868371e+02 | -8.48231392e+02 -5.02042379e+02 -3.30868371e+02 5 3.90807604e+02 5.60713261e+02 6.82297189e+01 | 3.90807604e+02 5.60713261e+02 6.82297189e+01 6 4.41613751e+02 -1.80860204e+02 4.02127263e+02 | 4.41613751e+02 -1.80860204e+02 4.02127263e+02 7 1.58100373e+01 1.22189322e+02 -1.39488611e+02 | 1.58100373e+01 1.22189322e+02 -1.39488611e+02 8 -8.48231392e+02 -5.02042379e+02 -3.30868371e+02 | -8.48231392e+02 -5.02042379e+02 -3.30868371e+02 9 3.90807604e+02 5.60713261e+02 6.82297189e+01 | 3.90807604e+02 5.60713261e+02 6.82297189e+01 10 4.41613751e+02 -1.80860204e+02 4.02127263e+02 | 4.41613751e+02 -1.80860204e+02 4.02127263e+02 11 1.58100373e+01 1.22189322e+02 -1.39488611e+02 | 1.58100373e+01 1.22189322e+02 -1.39488611e+02 12 -8.48231392e+02 -5.02042379e+02 -3.30868371e+02 | -8.48231392e+02 -5.02042379e+02 -3.30868371e+02 13 3.90807604e+02 5.60713261e+02 6.82297189e+01 | 3.90807604e+02 5.60713261e+02 6.82297189e+01 14 4.41613751e+02 -1.80860204e+02 4.02127263e+02 | 4.41613751e+02 -1.80860204e+02 4.02127263e+02 15 1.58100373e+01 1.22189322e+02 -1.39488611e+02 | 1.58100373e+01 1.22189322e+02 -1.39488611e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1077.64624535 2^p V(r_1,...,r_N) = 1077.64624535 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.18699100e+01 -1.88246230e+02 -1.41710974e+02 | 3.18699100e+01 -1.88246230e+02 -1.41710974e+02 1 6.03250225e+01 1.84834910e+02 -2.26634634e+02 | 6.03250225e+01 1.84834910e+02 -2.26634634e+02 2 2.73976367e+03 -2.94512047e+03 5.06862067e+02 | 2.73976367e+03 -2.94512047e+03 5.06862067e+02 3 -2.83195860e+03 2.94853179e+03 -1.38516458e+02 | -2.83195860e+03 2.94853179e+03 -1.38516458e+02 4 3.18699100e+01 -1.88246230e+02 -1.41710974e+02 | 3.18699100e+01 -1.88246230e+02 -1.41710974e+02 5 6.03250225e+01 1.84834910e+02 -2.26634634e+02 | 6.03250225e+01 1.84834910e+02 -2.26634634e+02 6 2.73976367e+03 -2.94512047e+03 5.06862067e+02 | 2.73976367e+03 -2.94512047e+03 5.06862067e+02 7 -2.83195860e+03 2.94853179e+03 -1.38516458e+02 | -2.83195860e+03 2.94853179e+03 -1.38516458e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1579.41151467 2^p V(r_1,...,r_N) = 1579.41151467 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.00613149e+02 -1.66068879e+03 -1.19187032e+03 | -3.00613149e+02 -1.66068879e+03 -1.19187032e+03 1 5.63451946e+02 5.89992084e+02 2.48412739e+02 | 5.63451946e+02 5.89992084e+02 2.48412739e+02 2 1.49573257e+02 -1.00069504e+02 -3.95324674e+02 | 1.49573257e+02 -1.00069504e+02 -3.95324674e+02 3 -4.12412054e+02 1.17076621e+03 1.33878226e+03 | -4.12412054e+02 1.17076621e+03 1.33878226e+03 4 -3.00613149e+02 -1.66068879e+03 -1.19187032e+03 | -3.00613149e+02 -1.66068879e+03 -1.19187032e+03 5 5.63451946e+02 5.89992084e+02 2.48412739e+02 | 5.63451946e+02 5.89992084e+02 2.48412739e+02 6 1.49573257e+02 -1.00069504e+02 -3.95324674e+02 | 1.49573257e+02 -1.00069504e+02 -3.95324674e+02 7 -4.12412054e+02 1.17076621e+03 1.33878226e+03 | -4.12412054e+02 1.17076621e+03 1.33878226e+03 8 -3.00613149e+02 -1.66068879e+03 -1.19187032e+03 | -3.00613149e+02 -1.66068879e+03 -1.19187032e+03 9 5.63451946e+02 5.89992084e+02 2.48412739e+02 | 5.63451946e+02 5.89992084e+02 2.48412739e+02 10 1.49573257e+02 -1.00069504e+02 -3.95324674e+02 | 1.49573257e+02 -1.00069504e+02 -3.95324674e+02 11 -4.12412054e+02 1.17076621e+03 1.33878226e+03 | -4.12412054e+02 1.17076621e+03 1.33878226e+03 12 -3.00613149e+02 -1.66068879e+03 -1.19187032e+03 | -3.00613149e+02 -1.66068879e+03 -1.19187032e+03 13 5.63451946e+02 5.89992084e+02 2.48412739e+02 | 5.63451946e+02 5.89992084e+02 2.48412739e+02 14 1.49573257e+02 -1.00069504e+02 -3.95324674e+02 | 1.49573257e+02 -1.00069504e+02 -3.95324674e+02 15 -4.12412054e+02 1.17076621e+03 1.33878226e+03 | -4.12412054e+02 1.17076621e+03 1.33878226e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 350.962634661 2^p V(r_1,...,r_N) = 350.962634661 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.41908137e+02 1.24437305e+01 -1.75757535e+02 | -1.41908137e+02 1.24437305e+01 -1.75757535e+02 1 2.90236343e+02 2.27778469e+02 -3.58626987e+02 | 2.90236343e+02 2.27778469e+02 -3.58626987e+02 2 4.24470097e+02 7.62980639e+01 3.84924450e+02 | 4.24470097e+02 7.62980639e+01 3.84924450e+02 3 -5.72798303e+02 -3.16520263e+02 1.49460072e+02 | -5.72798303e+02 -3.16520263e+02 1.49460072e+02 4 -1.41908137e+02 1.24437305e+01 -1.75757535e+02 | -1.41908137e+02 1.24437305e+01 -1.75757535e+02 5 2.90236343e+02 2.27778469e+02 -3.58626987e+02 | 2.90236343e+02 2.27778469e+02 -3.58626987e+02 6 4.24470097e+02 7.62980639e+01 3.84924450e+02 | 4.24470097e+02 7.62980639e+01 3.84924450e+02 7 -5.72798303e+02 -3.16520263e+02 1.49460072e+02 | -5.72798303e+02 -3.16520263e+02 1.49460072e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 24.5501268468 2^p V(r_1,...,r_N) = 24.5501268468 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.31634626e+01 -5.86050559e+01 -1.60370985e+01 | -7.31634626e+01 -5.86050559e+01 -1.60370985e+01 1 1.84996210e+01 1.33984847e+02 -7.59098367e+01 | 1.84996210e+01 1.33984847e+02 -7.59098367e+01 2 7.81345057e+01 -1.29076144e+02 1.32407631e+02 | 7.81345057e+01 -1.29076144e+02 1.32407631e+02 3 -2.34706641e+01 5.36963532e+01 -4.04606953e+01 | -2.34706641e+01 5.36963532e+01 -4.04606953e+01 4 -7.31634626e+01 -5.86050559e+01 -1.60370985e+01 | -7.31634626e+01 -5.86050559e+01 -1.60370985e+01 5 1.84996210e+01 1.33984847e+02 -7.59098367e+01 | 1.84996210e+01 1.33984847e+02 -7.59098367e+01 6 7.81345057e+01 -1.29076144e+02 1.32407631e+02 | 7.81345057e+01 -1.29076144e+02 1.32407631e+02 7 -2.34706641e+01 5.36963532e+01 -4.04606953e+01 | -2.34706641e+01 5.36963532e+01 -4.04606953e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = No, PBC = TTT (Configuration in file "config-No-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 99869048.1522 2^p V(r_1,...,r_N) = 99869048.1522 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.34227844e+07 -6.43750252e+07 -2.39019144e+07 | -5.34227844e+07 -6.43750252e+07 -2.39019144e+07 1 9.05508417e+07 5.04362856e+07 -5.98977396e+07 | 9.05508417e+07 5.04362856e+07 -5.98977396e+07 2 4.20492823e+06 -3.99947379e+06 4.17827531e+06 | 4.20492823e+06 -3.99947379e+06 4.17827531e+06 3 -4.13329855e+07 1.79382134e+07 7.96213786e+07 | -4.13329855e+07 1.79382134e+07 7.96213786e+07 4 -5.34227844e+07 -6.43750252e+07 -2.39019144e+07 | -5.34227844e+07 -6.43750252e+07 -2.39019144e+07 5 9.05508417e+07 5.04362856e+07 -5.98977396e+07 | 9.05508417e+07 5.04362856e+07 -5.98977396e+07 6 4.20492823e+06 -3.99947379e+06 4.17827531e+06 | 4.20492823e+06 -3.99947379e+06 4.17827531e+06 7 -4.13329855e+07 1.79382134e+07 7.96213786e+07 | -4.13329855e+07 1.79382134e+07 7.96213786e+07 8 -5.34227844e+07 -6.43750252e+07 -2.39019144e+07 | -5.34227844e+07 -6.43750252e+07 -2.39019144e+07 9 9.05508417e+07 5.04362856e+07 -5.98977396e+07 | 9.05508417e+07 5.04362856e+07 -5.98977396e+07 10 4.20492823e+06 -3.99947379e+06 4.17827531e+06 | 4.20492823e+06 -3.99947379e+06 4.17827531e+06 11 -4.13329855e+07 1.79382134e+07 7.96213786e+07 | -4.13329855e+07 1.79382134e+07 7.96213786e+07 12 -5.34227844e+07 -6.43750252e+07 -2.39019144e+07 | -5.34227844e+07 -6.43750252e+07 -2.39019144e+07 13 9.05508417e+07 5.04362856e+07 -5.98977396e+07 | 9.05508417e+07 5.04362856e+07 -5.98977396e+07 14 4.20492823e+06 -3.99947379e+06 4.17827531e+06 | 4.20492823e+06 -3.99947379e+06 4.17827531e+06 15 -4.13329855e+07 1.79382134e+07 7.96213786e+07 | -4.13329855e+07 1.79382134e+07 7.96213786e+07 16 -5.34227844e+07 -6.43750252e+07 -2.39019144e+07 | -5.34227844e+07 -6.43750252e+07 -2.39019144e+07 17 9.05508417e+07 5.04362856e+07 -5.98977396e+07 | 9.05508417e+07 5.04362856e+07 -5.98977396e+07 18 4.20492823e+06 -3.99947379e+06 4.17827531e+06 | 4.20492823e+06 -3.99947379e+06 4.17827531e+06 19 -4.13329855e+07 1.79382134e+07 7.96213786e+07 | -4.13329855e+07 1.79382134e+07 7.96213786e+07 20 -5.34227844e+07 -6.43750252e+07 -2.39019144e+07 | -5.34227844e+07 -6.43750252e+07 -2.39019144e+07 21 9.05508417e+07 5.04362856e+07 -5.98977396e+07 | 9.05508417e+07 5.04362856e+07 -5.98977396e+07 22 4.20492823e+06 -3.99947379e+06 4.17827531e+06 | 4.20492823e+06 -3.99947379e+06 4.17827531e+06 23 -4.13329855e+07 1.79382134e+07 7.96213786e+07 | -4.13329855e+07 1.79382134e+07 7.96213786e+07 24 -5.34227844e+07 -6.43750252e+07 -2.39019144e+07 | -5.34227844e+07 -6.43750252e+07 -2.39019144e+07 25 9.05508417e+07 5.04362856e+07 -5.98977396e+07 | 9.05508417e+07 5.04362856e+07 -5.98977396e+07 26 4.20492823e+06 -3.99947379e+06 4.17827531e+06 | 4.20492823e+06 -3.99947379e+06 4.17827531e+06 27 -4.13329855e+07 1.79382134e+07 7.96213786e+07 | -4.13329855e+07 1.79382134e+07 7.96213786e+07 28 -5.34227844e+07 -6.43750252e+07 -2.39019144e+07 | -5.34227844e+07 -6.43750252e+07 -2.39019144e+07 29 9.05508417e+07 5.04362856e+07 -5.98977396e+07 | 9.05508417e+07 5.04362856e+07 -5.98977396e+07 30 4.20492823e+06 -3.99947379e+06 4.17827531e+06 | 4.20492823e+06 -3.99947379e+06 4.17827531e+06 31 -4.13329855e+07 1.79382134e+07 7.96213786e+07 | -4.13329855e+07 1.79382134e+07 7.96213786e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = No, PBC = TTF (Configuration in file "config-No-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5428.20870941 2^p V(r_1,...,r_N) = 5428.20870941 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.18618830e+02 4.56164242e+02 -2.51549660e+03 | 1.18618830e+02 4.56164242e+02 -2.51549660e+03 1 1.96316767e+02 -3.42020694e+02 -7.05306395e+02 | 1.96316767e+02 -3.42020694e+02 -7.05306395e+02 2 1.08932836e+03 9.35437816e+02 2.01086720e+03 | 1.08932836e+03 9.35437816e+02 2.01086720e+03 3 -1.40426395e+03 -1.04958136e+03 1.20993579e+03 | -1.40426395e+03 -1.04958136e+03 1.20993579e+03 4 1.18618830e+02 4.56164242e+02 -2.51549660e+03 | 1.18618830e+02 4.56164242e+02 -2.51549660e+03 5 1.96316767e+02 -3.42020694e+02 -7.05306395e+02 | 1.96316767e+02 -3.42020694e+02 -7.05306395e+02 6 1.08932836e+03 9.35437816e+02 2.01086720e+03 | 1.08932836e+03 9.35437816e+02 2.01086720e+03 7 -1.40426395e+03 -1.04958136e+03 1.20993579e+03 | -1.40426395e+03 -1.04958136e+03 1.20993579e+03 8 1.18618830e+02 4.56164242e+02 -2.51549660e+03 | 1.18618830e+02 4.56164242e+02 -2.51549660e+03 9 1.96316767e+02 -3.42020694e+02 -7.05306395e+02 | 1.96316767e+02 -3.42020694e+02 -7.05306395e+02 10 1.08932836e+03 9.35437816e+02 2.01086720e+03 | 1.08932836e+03 9.35437816e+02 2.01086720e+03 11 -1.40426395e+03 -1.04958136e+03 1.20993579e+03 | -1.40426395e+03 -1.04958136e+03 1.20993579e+03 12 1.18618830e+02 4.56164242e+02 -2.51549660e+03 | 1.18618830e+02 4.56164242e+02 -2.51549660e+03 13 1.96316767e+02 -3.42020694e+02 -7.05306395e+02 | 1.96316767e+02 -3.42020694e+02 -7.05306395e+02 14 1.08932836e+03 9.35437816e+02 2.01086720e+03 | 1.08932836e+03 9.35437816e+02 2.01086720e+03 15 -1.40426395e+03 -1.04958136e+03 1.20993579e+03 | -1.40426395e+03 -1.04958136e+03 1.20993579e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = No, PBC = TFT (Configuration in file "config-No-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7388.18496685 2^p V(r_1,...,r_N) = 7388.18496685 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.18856238e+03 -1.06993874e+03 1.31454654e+03 | 1.18856238e+03 -1.06993874e+03 1.31454654e+03 1 3.27902120e+03 6.99752934e+02 -3.20982231e+03 | 3.27902120e+03 6.99752934e+02 -3.20982231e+03 2 -1.63010196e+03 -1.19198987e+03 -1.37783986e+03 | -1.63010196e+03 -1.19198987e+03 -1.37783986e+03 3 -2.83748162e+03 1.56217568e+03 3.27311563e+03 | -2.83748162e+03 1.56217568e+03 3.27311563e+03 4 1.18856238e+03 -1.06993874e+03 1.31454654e+03 | 1.18856238e+03 -1.06993874e+03 1.31454654e+03 5 3.27902120e+03 6.99752934e+02 -3.20982231e+03 | 3.27902120e+03 6.99752934e+02 -3.20982231e+03 6 -1.63010196e+03 -1.19198987e+03 -1.37783986e+03 | -1.63010196e+03 -1.19198987e+03 -1.37783986e+03 7 -2.83748162e+03 1.56217568e+03 3.27311563e+03 | -2.83748162e+03 1.56217568e+03 3.27311563e+03 8 1.18856238e+03 -1.06993874e+03 1.31454654e+03 | 1.18856238e+03 -1.06993874e+03 1.31454654e+03 9 3.27902120e+03 6.99752934e+02 -3.20982231e+03 | 3.27902120e+03 6.99752934e+02 -3.20982231e+03 10 -1.63010196e+03 -1.19198987e+03 -1.37783986e+03 | -1.63010196e+03 -1.19198987e+03 -1.37783986e+03 11 -2.83748162e+03 1.56217568e+03 3.27311563e+03 | -2.83748162e+03 1.56217568e+03 3.27311563e+03 12 1.18856238e+03 -1.06993874e+03 1.31454654e+03 | 1.18856238e+03 -1.06993874e+03 1.31454654e+03 13 3.27902120e+03 6.99752934e+02 -3.20982231e+03 | 3.27902120e+03 6.99752934e+02 -3.20982231e+03 14 -1.63010196e+03 -1.19198987e+03 -1.37783986e+03 | -1.63010196e+03 -1.19198987e+03 -1.37783986e+03 15 -2.83748162e+03 1.56217568e+03 3.27311563e+03 | -2.83748162e+03 1.56217568e+03 3.27311563e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = No, PBC = TFF (Configuration in file "config-No-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2476.70813061 2^p V(r_1,...,r_N) = 2476.70813061 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.54082360e+02 -3.25590105e+02 -4.47450306e+02 | -2.54082360e+02 -3.25590105e+02 -4.47450306e+02 1 2.29758224e+02 4.20937244e+02 -5.50851374e+02 | 2.29758224e+02 4.20937244e+02 -5.50851374e+02 2 4.89732014e+03 -5.11600171e+03 3.81027657e+02 | 4.89732014e+03 -5.11600171e+03 3.81027657e+02 3 -4.87299601e+03 5.02065457e+03 6.17274023e+02 | -4.87299601e+03 5.02065457e+03 6.17274023e+02 4 -2.54082360e+02 -3.25590105e+02 -4.47450306e+02 | -2.54082360e+02 -3.25590105e+02 -4.47450306e+02 5 2.29758224e+02 4.20937244e+02 -5.50851374e+02 | 2.29758224e+02 4.20937244e+02 -5.50851374e+02 6 4.89732014e+03 -5.11600171e+03 3.81027657e+02 | 4.89732014e+03 -5.11600171e+03 3.81027657e+02 7 -4.87299601e+03 5.02065457e+03 6.17274023e+02 | -4.87299601e+03 5.02065457e+03 6.17274023e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = No, PBC = FTT (Configuration in file "config-No-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11649.816353 2^p V(r_1,...,r_N) = 11649.816353 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.16530800e+03 2.33362015e+03 -1.75251931e+03 | -3.16530800e+03 2.33362015e+03 -1.75251931e+03 1 3.23183180e+03 -2.15507773e+03 -1.79360263e+03 | 3.23183180e+03 -2.15507773e+03 -1.79360263e+03 2 7.47015421e+03 5.99852006e+03 1.73579877e+03 | 7.47015421e+03 5.99852006e+03 1.73579877e+03 3 -7.53667801e+03 -6.17706248e+03 1.81032316e+03 | -7.53667801e+03 -6.17706248e+03 1.81032316e+03 4 -3.16530800e+03 2.33362015e+03 -1.75251931e+03 | -3.16530800e+03 2.33362015e+03 -1.75251931e+03 5 3.23183180e+03 -2.15507773e+03 -1.79360263e+03 | 3.23183180e+03 -2.15507773e+03 -1.79360263e+03 6 7.47015421e+03 5.99852006e+03 1.73579877e+03 | 7.47015421e+03 5.99852006e+03 1.73579877e+03 7 -7.53667801e+03 -6.17706248e+03 1.81032316e+03 | -7.53667801e+03 -6.17706248e+03 1.81032316e+03 8 -3.16530800e+03 2.33362015e+03 -1.75251931e+03 | -3.16530800e+03 2.33362015e+03 -1.75251931e+03 9 3.23183180e+03 -2.15507773e+03 -1.79360263e+03 | 3.23183180e+03 -2.15507773e+03 -1.79360263e+03 10 7.47015421e+03 5.99852006e+03 1.73579877e+03 | 7.47015421e+03 5.99852006e+03 1.73579877e+03 11 -7.53667801e+03 -6.17706248e+03 1.81032316e+03 | -7.53667801e+03 -6.17706248e+03 1.81032316e+03 12 -3.16530800e+03 2.33362015e+03 -1.75251931e+03 | -3.16530800e+03 2.33362015e+03 -1.75251931e+03 13 3.23183180e+03 -2.15507773e+03 -1.79360263e+03 | 3.23183180e+03 -2.15507773e+03 -1.79360263e+03 14 7.47015421e+03 5.99852006e+03 1.73579877e+03 | 7.47015421e+03 5.99852006e+03 1.73579877e+03 15 -7.53667801e+03 -6.17706248e+03 1.81032316e+03 | -7.53667801e+03 -6.17706248e+03 1.81032316e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = No, PBC = FTF (Configuration in file "config-No-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7413.59214251 2^p V(r_1,...,r_N) = 7413.59214251 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.59493444e+04 -1.35835099e+04 -1.93612678e+03 | -1.59493444e+04 -1.35835099e+04 -1.93612678e+03 1 1.42793863e+04 1.73937667e+04 -3.51517095e+03 | 1.42793863e+04 1.73937667e+04 -3.51517095e+03 2 1.95323640e+03 -3.97379165e+03 5.04578660e+03 | 1.95323640e+03 -3.97379165e+03 5.04578660e+03 3 -2.83278228e+02 1.63534850e+02 4.05511131e+02 | -2.83278228e+02 1.63534850e+02 4.05511131e+02 4 -1.59493444e+04 -1.35835099e+04 -1.93612678e+03 | -1.59493444e+04 -1.35835099e+04 -1.93612678e+03 5 1.42793863e+04 1.73937667e+04 -3.51517095e+03 | 1.42793863e+04 1.73937667e+04 -3.51517095e+03 6 1.95323640e+03 -3.97379165e+03 5.04578660e+03 | 1.95323640e+03 -3.97379165e+03 5.04578660e+03 7 -2.83278228e+02 1.63534850e+02 4.05511131e+02 | -2.83278228e+02 1.63534850e+02 4.05511131e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = No, PBC = FFT (Configuration in file "config-No-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4043.16561465 2^p V(r_1,...,r_N) = 4043.16561465 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.95023952e+03 8.41169410e+02 -6.46216332e+03 | -5.95023952e+03 8.41169410e+02 -6.46216332e+03 1 2.47111610e+03 5.15882951e+02 1.67082079e+03 | 2.47111610e+03 5.15882951e+02 1.67082079e+03 2 5.68744868e+03 -1.94586121e+03 6.50238744e+03 | 5.68744868e+03 -1.94586121e+03 6.50238744e+03 3 -2.20832526e+03 5.88808844e+02 -1.71104492e+03 | -2.20832526e+03 5.88808844e+02 -1.71104492e+03 4 -5.95023952e+03 8.41169410e+02 -6.46216332e+03 | -5.95023952e+03 8.41169410e+02 -6.46216332e+03 5 2.47111610e+03 5.15882951e+02 1.67082079e+03 | 2.47111610e+03 5.15882951e+02 1.67082079e+03 6 5.68744868e+03 -1.94586121e+03 6.50238744e+03 | 5.68744868e+03 -1.94586121e+03 6.50238744e+03 7 -2.20832526e+03 5.88808844e+02 -1.71104492e+03 | -2.20832526e+03 5.88808844e+02 -1.71104492e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Np, PBC = TTT (Configuration in file "config-Np-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7635625186.67 2^p V(r_1,...,r_N) = 7635625186.67 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.16063289e+09 -2.38520006e+09 -2.55375367e+09 | -5.16063289e+09 -2.38520006e+09 -2.55375367e+09 1 4.00152969e+09 -1.52893776e+09 -4.21989998e+09 | 4.00152969e+09 -1.52893776e+09 -4.21989998e+09 2 4.63243344e+09 -2.88064493e+08 2.75557572e+09 | 4.63243344e+09 -2.88064493e+08 2.75557572e+09 3 -3.47333024e+09 4.20220231e+09 4.01807793e+09 | -3.47333024e+09 4.20220231e+09 4.01807793e+09 4 -5.16063289e+09 -2.38520006e+09 -2.55375367e+09 | -5.16063289e+09 -2.38520006e+09 -2.55375367e+09 5 4.00152969e+09 -1.52893776e+09 -4.21989998e+09 | 4.00152969e+09 -1.52893776e+09 -4.21989998e+09 6 4.63243344e+09 -2.88064493e+08 2.75557572e+09 | 4.63243344e+09 -2.88064493e+08 2.75557572e+09 7 -3.47333024e+09 4.20220231e+09 4.01807793e+09 | -3.47333024e+09 4.20220231e+09 4.01807793e+09 8 -5.16063289e+09 -2.38520006e+09 -2.55375367e+09 | -5.16063289e+09 -2.38520006e+09 -2.55375367e+09 9 4.00152969e+09 -1.52893776e+09 -4.21989998e+09 | 4.00152969e+09 -1.52893776e+09 -4.21989998e+09 10 4.63243344e+09 -2.88064493e+08 2.75557572e+09 | 4.63243344e+09 -2.88064493e+08 2.75557572e+09 11 -3.47333024e+09 4.20220231e+09 4.01807793e+09 | -3.47333024e+09 4.20220231e+09 4.01807793e+09 12 -5.16063289e+09 -2.38520006e+09 -2.55375367e+09 | -5.16063289e+09 -2.38520006e+09 -2.55375367e+09 13 4.00152969e+09 -1.52893776e+09 -4.21989998e+09 | 4.00152969e+09 -1.52893776e+09 -4.21989998e+09 14 4.63243344e+09 -2.88064493e+08 2.75557572e+09 | 4.63243344e+09 -2.88064493e+08 2.75557572e+09 15 -3.47333024e+09 4.20220231e+09 4.01807793e+09 | -3.47333024e+09 4.20220231e+09 4.01807793e+09 16 -5.16063289e+09 -2.38520006e+09 -2.55375367e+09 | -5.16063289e+09 -2.38520006e+09 -2.55375367e+09 17 4.00152969e+09 -1.52893776e+09 -4.21989998e+09 | 4.00152969e+09 -1.52893776e+09 -4.21989998e+09 18 4.63243344e+09 -2.88064493e+08 2.75557572e+09 | 4.63243344e+09 -2.88064493e+08 2.75557572e+09 19 -3.47333024e+09 4.20220231e+09 4.01807793e+09 | -3.47333024e+09 4.20220231e+09 4.01807793e+09 20 -5.16063289e+09 -2.38520006e+09 -2.55375367e+09 | -5.16063289e+09 -2.38520006e+09 -2.55375367e+09 21 4.00152969e+09 -1.52893776e+09 -4.21989998e+09 | 4.00152969e+09 -1.52893776e+09 -4.21989998e+09 22 4.63243344e+09 -2.88064493e+08 2.75557572e+09 | 4.63243344e+09 -2.88064493e+08 2.75557572e+09 23 -3.47333024e+09 4.20220231e+09 4.01807793e+09 | -3.47333024e+09 4.20220231e+09 4.01807793e+09 24 -5.16063289e+09 -2.38520006e+09 -2.55375367e+09 | -5.16063289e+09 -2.38520006e+09 -2.55375367e+09 25 4.00152969e+09 -1.52893776e+09 -4.21989998e+09 | 4.00152969e+09 -1.52893776e+09 -4.21989998e+09 26 4.63243344e+09 -2.88064493e+08 2.75557572e+09 | 4.63243344e+09 -2.88064493e+08 2.75557572e+09 27 -3.47333024e+09 4.20220231e+09 4.01807793e+09 | -3.47333024e+09 4.20220231e+09 4.01807793e+09 28 -5.16063289e+09 -2.38520006e+09 -2.55375367e+09 | -5.16063289e+09 -2.38520006e+09 -2.55375367e+09 29 4.00152969e+09 -1.52893776e+09 -4.21989998e+09 | 4.00152969e+09 -1.52893776e+09 -4.21989998e+09 30 4.63243344e+09 -2.88064493e+08 2.75557572e+09 | 4.63243344e+09 -2.88064493e+08 2.75557572e+09 31 -3.47333024e+09 4.20220231e+09 4.01807793e+09 | -3.47333024e+09 4.20220231e+09 4.01807793e+09 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Np, PBC = TTF (Configuration in file "config-Np-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 863516.582915 2^p V(r_1,...,r_N) = 863516.582915 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.53502276e+04 -4.88853521e+02 -1.13921713e+05 | -8.53502276e+04 -4.88853521e+02 -1.13921713e+05 1 1.76693414e+05 4.35306502e+05 -5.58805596e+05 | 1.76693414e+05 4.35306502e+05 -5.58805596e+05 2 2.81767374e+05 -7.64694393e+05 5.45057008e+05 | 2.81767374e+05 -7.64694393e+05 5.45057008e+05 3 -3.73110561e+05 3.29876744e+05 1.27670301e+05 | -3.73110561e+05 3.29876744e+05 1.27670301e+05 4 -8.53502276e+04 -4.88853521e+02 -1.13921713e+05 | -8.53502276e+04 -4.88853521e+02 -1.13921713e+05 5 1.76693414e+05 4.35306502e+05 -5.58805596e+05 | 1.76693414e+05 4.35306502e+05 -5.58805596e+05 6 2.81767374e+05 -7.64694393e+05 5.45057008e+05 | 2.81767374e+05 -7.64694393e+05 5.45057008e+05 7 -3.73110561e+05 3.29876744e+05 1.27670301e+05 | -3.73110561e+05 3.29876744e+05 1.27670301e+05 8 -8.53502276e+04 -4.88853521e+02 -1.13921713e+05 | -8.53502276e+04 -4.88853521e+02 -1.13921713e+05 9 1.76693414e+05 4.35306502e+05 -5.58805596e+05 | 1.76693414e+05 4.35306502e+05 -5.58805596e+05 10 2.81767374e+05 -7.64694393e+05 5.45057008e+05 | 2.81767374e+05 -7.64694393e+05 5.45057008e+05 11 -3.73110561e+05 3.29876744e+05 1.27670301e+05 | -3.73110561e+05 3.29876744e+05 1.27670301e+05 12 -8.53502276e+04 -4.88853521e+02 -1.13921713e+05 | -8.53502276e+04 -4.88853521e+02 -1.13921713e+05 13 1.76693414e+05 4.35306502e+05 -5.58805596e+05 | 1.76693414e+05 4.35306502e+05 -5.58805596e+05 14 2.81767374e+05 -7.64694393e+05 5.45057008e+05 | 2.81767374e+05 -7.64694393e+05 5.45057008e+05 15 -3.73110561e+05 3.29876744e+05 1.27670301e+05 | -3.73110561e+05 3.29876744e+05 1.27670301e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Np, PBC = TFT (Configuration in file "config-Np-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 500190.638907 2^p V(r_1,...,r_N) = 500190.638907 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.92475274e+04 -2.47116243e+05 2.61329666e+05 | 4.92475274e+04 -2.47116243e+05 2.61329666e+05 1 4.49416952e+04 9.67444511e+04 -9.46528240e+04 | 4.49416952e+04 9.67444511e+04 -9.46528240e+04 2 -1.07904203e+05 -1.53758562e+05 -3.76441014e+04 | -1.07904203e+05 -1.53758562e+05 -3.76441014e+04 3 1.37149804e+04 3.04130354e+05 -1.29032740e+05 | 1.37149804e+04 3.04130354e+05 -1.29032740e+05 4 4.92475274e+04 -2.47116243e+05 2.61329666e+05 | 4.92475274e+04 -2.47116243e+05 2.61329666e+05 5 4.49416952e+04 9.67444511e+04 -9.46528240e+04 | 4.49416952e+04 9.67444511e+04 -9.46528240e+04 6 -1.07904203e+05 -1.53758562e+05 -3.76441014e+04 | -1.07904203e+05 -1.53758562e+05 -3.76441014e+04 7 1.37149804e+04 3.04130354e+05 -1.29032740e+05 | 1.37149804e+04 3.04130354e+05 -1.29032740e+05 8 4.92475274e+04 -2.47116243e+05 2.61329666e+05 | 4.92475274e+04 -2.47116243e+05 2.61329666e+05 9 4.49416952e+04 9.67444511e+04 -9.46528240e+04 | 4.49416952e+04 9.67444511e+04 -9.46528240e+04 10 -1.07904203e+05 -1.53758562e+05 -3.76441014e+04 | -1.07904203e+05 -1.53758562e+05 -3.76441014e+04 11 1.37149804e+04 3.04130354e+05 -1.29032740e+05 | 1.37149804e+04 3.04130354e+05 -1.29032740e+05 12 4.92475274e+04 -2.47116243e+05 2.61329666e+05 | 4.92475274e+04 -2.47116243e+05 2.61329666e+05 13 4.49416952e+04 9.67444511e+04 -9.46528240e+04 | 4.49416952e+04 9.67444511e+04 -9.46528240e+04 14 -1.07904203e+05 -1.53758562e+05 -3.76441014e+04 | -1.07904203e+05 -1.53758562e+05 -3.76441014e+04 15 1.37149804e+04 3.04130354e+05 -1.29032740e+05 | 1.37149804e+04 3.04130354e+05 -1.29032740e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Np, PBC = TFF (Configuration in file "config-Np-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 971153.355887 2^p V(r_1,...,r_N) = 971153.355887 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.32724533e+05 -3.04309152e+05 -2.08284677e+05 | -2.32724533e+05 -3.04309152e+05 -2.08284677e+05 1 1.03303920e+06 6.35927072e+05 -1.55121607e+06 | 1.03303920e+06 6.35927072e+05 -1.55121607e+06 2 6.84182896e+05 -1.18018503e+06 7.64406309e+05 | 6.84182896e+05 -1.18018503e+06 7.64406309e+05 3 -1.48449756e+06 8.48567113e+05 9.95094439e+05 | -1.48449756e+06 8.48567113e+05 9.95094439e+05 4 -2.32724533e+05 -3.04309152e+05 -2.08284677e+05 | -2.32724533e+05 -3.04309152e+05 -2.08284677e+05 5 1.03303920e+06 6.35927072e+05 -1.55121607e+06 | 1.03303920e+06 6.35927072e+05 -1.55121607e+06 6 6.84182896e+05 -1.18018503e+06 7.64406309e+05 | 6.84182896e+05 -1.18018503e+06 7.64406309e+05 7 -1.48449756e+06 8.48567113e+05 9.95094439e+05 | -1.48449756e+06 8.48567113e+05 9.95094439e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Np, PBC = FTT (Configuration in file "config-Np-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 286398.519959 2^p V(r_1,...,r_N) = 286398.519959 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.66159579e+04 -8.10430709e+04 6.39457796e+04 | -9.66159579e+04 -8.10430709e+04 6.39457796e+04 1 8.59898065e+04 2.41659579e+04 7.78276975e+04 | 8.59898065e+04 2.41659579e+04 7.78276975e+04 2 6.70618622e+04 1.61297659e+04 -9.03731706e+04 | 6.70618622e+04 1.61297659e+04 -9.03731706e+04 3 -5.64357108e+04 4.07473471e+04 -5.14003065e+04 | -5.64357108e+04 4.07473471e+04 -5.14003065e+04 4 -9.66159579e+04 -8.10430709e+04 6.39457796e+04 | -9.66159579e+04 -8.10430709e+04 6.39457796e+04 5 8.59898065e+04 2.41659579e+04 7.78276975e+04 | 8.59898065e+04 2.41659579e+04 7.78276975e+04 6 6.70618622e+04 1.61297659e+04 -9.03731706e+04 | 6.70618622e+04 1.61297659e+04 -9.03731706e+04 7 -5.64357108e+04 4.07473471e+04 -5.14003065e+04 | -5.64357108e+04 4.07473471e+04 -5.14003065e+04 8 -9.66159579e+04 -8.10430709e+04 6.39457796e+04 | -9.66159579e+04 -8.10430709e+04 6.39457796e+04 9 8.59898065e+04 2.41659579e+04 7.78276975e+04 | 8.59898065e+04 2.41659579e+04 7.78276975e+04 10 6.70618622e+04 1.61297659e+04 -9.03731706e+04 | 6.70618622e+04 1.61297659e+04 -9.03731706e+04 11 -5.64357108e+04 4.07473471e+04 -5.14003065e+04 | -5.64357108e+04 4.07473471e+04 -5.14003065e+04 12 -9.66159579e+04 -8.10430709e+04 6.39457796e+04 | -9.66159579e+04 -8.10430709e+04 6.39457796e+04 13 8.59898065e+04 2.41659579e+04 7.78276975e+04 | 8.59898065e+04 2.41659579e+04 7.78276975e+04 14 6.70618622e+04 1.61297659e+04 -9.03731706e+04 | 6.70618622e+04 1.61297659e+04 -9.03731706e+04 15 -5.64357108e+04 4.07473471e+04 -5.14003065e+04 | -5.64357108e+04 4.07473471e+04 -5.14003065e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Np, PBC = FTF (Configuration in file "config-Np-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 197096.379417 2^p V(r_1,...,r_N) = 197096.379417 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.87274056e+04 -5.85157012e+04 -4.30932652e+04 | -7.87274056e+04 -5.85157012e+04 -4.30932652e+04 1 8.95043839e+04 3.13753928e+05 -3.01796508e+05 | 8.95043839e+04 3.13753928e+05 -3.01796508e+05 2 8.81680675e+04 -2.85989799e+05 2.56562929e+05 | 8.81680675e+04 -2.85989799e+05 2.56562929e+05 3 -9.89450458e+04 3.07515725e+04 8.83268440e+04 | -9.89450458e+04 3.07515725e+04 8.83268440e+04 4 -7.87274056e+04 -5.85157012e+04 -4.30932652e+04 | -7.87274056e+04 -5.85157012e+04 -4.30932652e+04 5 8.95043839e+04 3.13753928e+05 -3.01796508e+05 | 8.95043839e+04 3.13753928e+05 -3.01796508e+05 6 8.81680675e+04 -2.85989799e+05 2.56562929e+05 | 8.81680675e+04 -2.85989799e+05 2.56562929e+05 7 -9.89450458e+04 3.07515725e+04 8.83268440e+04 | -9.89450458e+04 3.07515725e+04 8.83268440e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Np, PBC = FFT (Configuration in file "config-Np-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 152615.215486 2^p V(r_1,...,r_N) = 152615.215486 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.11748933e+05 -7.26705131e+04 1.62982706e+05 | -2.11748933e+05 -7.26705131e+04 1.62982706e+05 1 6.85366882e+04 1.22285638e+05 9.07573958e+04 | 6.85366882e+04 1.22285638e+05 9.07573958e+04 2 1.85504407e+05 -7.59524972e+04 -2.27509181e+05 | 1.85504407e+05 -7.59524972e+04 -2.27509181e+05 3 -4.22921619e+04 2.63373720e+04 -2.62309202e+04 | -4.22921619e+04 2.63373720e+04 -2.62309202e+04 4 -2.11748933e+05 -7.26705131e+04 1.62982706e+05 | -2.11748933e+05 -7.26705131e+04 1.62982706e+05 5 6.85366882e+04 1.22285638e+05 9.07573958e+04 | 6.85366882e+04 1.22285638e+05 9.07573958e+04 6 1.85504407e+05 -7.59524972e+04 -2.27509181e+05 | 1.85504407e+05 -7.59524972e+04 -2.27509181e+05 7 -4.22921619e+04 2.63373720e+04 -2.62309202e+04 | -4.22921619e+04 2.63373720e+04 -2.62309202e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTT (Configuration in file "config-O-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11526.9052389 2^p V(r_1,...,r_N) = 11526.9052389 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.40738990e+03 -5.95420990e+03 -5.82727039e+03 | -2.40738990e+03 -5.95420990e+03 -5.82727039e+03 1 1.01501778e+04 7.32972444e+03 -3.14913276e+03 | 1.01501778e+04 7.32972444e+03 -3.14913276e+03 2 1.16291979e+03 -2.59811509e+03 2.81132077e+03 | 1.16291979e+03 -2.59811509e+03 2.81132077e+03 3 -8.90570771e+03 1.22260054e+03 6.16508238e+03 | -8.90570771e+03 1.22260054e+03 6.16508238e+03 4 -2.40738990e+03 -5.95420990e+03 -5.82727039e+03 | -2.40738990e+03 -5.95420990e+03 -5.82727039e+03 5 1.01501778e+04 7.32972444e+03 -3.14913276e+03 | 1.01501778e+04 7.32972444e+03 -3.14913276e+03 6 1.16291979e+03 -2.59811509e+03 2.81132077e+03 | 1.16291979e+03 -2.59811509e+03 2.81132077e+03 7 -8.90570771e+03 1.22260054e+03 6.16508238e+03 | -8.90570771e+03 1.22260054e+03 6.16508238e+03 8 -2.40738990e+03 -5.95420990e+03 -5.82727039e+03 | -2.40738990e+03 -5.95420990e+03 -5.82727039e+03 9 1.01501778e+04 7.32972444e+03 -3.14913276e+03 | 1.01501778e+04 7.32972444e+03 -3.14913276e+03 10 1.16291979e+03 -2.59811509e+03 2.81132077e+03 | 1.16291979e+03 -2.59811509e+03 2.81132077e+03 11 -8.90570771e+03 1.22260054e+03 6.16508238e+03 | -8.90570771e+03 1.22260054e+03 6.16508238e+03 12 -2.40738990e+03 -5.95420990e+03 -5.82727039e+03 | -2.40738990e+03 -5.95420990e+03 -5.82727039e+03 13 1.01501778e+04 7.32972444e+03 -3.14913276e+03 | 1.01501778e+04 7.32972444e+03 -3.14913276e+03 14 1.16291979e+03 -2.59811509e+03 2.81132077e+03 | 1.16291979e+03 -2.59811509e+03 2.81132077e+03 15 -8.90570771e+03 1.22260054e+03 6.16508238e+03 | -8.90570771e+03 1.22260054e+03 6.16508238e+03 16 -2.40738990e+03 -5.95420990e+03 -5.82727039e+03 | -2.40738990e+03 -5.95420990e+03 -5.82727039e+03 17 1.01501778e+04 7.32972444e+03 -3.14913276e+03 | 1.01501778e+04 7.32972444e+03 -3.14913276e+03 18 1.16291979e+03 -2.59811509e+03 2.81132077e+03 | 1.16291979e+03 -2.59811509e+03 2.81132077e+03 19 -8.90570771e+03 1.22260054e+03 6.16508238e+03 | -8.90570771e+03 1.22260054e+03 6.16508238e+03 20 -2.40738990e+03 -5.95420990e+03 -5.82727039e+03 | -2.40738990e+03 -5.95420990e+03 -5.82727039e+03 21 1.01501778e+04 7.32972444e+03 -3.14913276e+03 | 1.01501778e+04 7.32972444e+03 -3.14913276e+03 22 1.16291979e+03 -2.59811509e+03 2.81132077e+03 | 1.16291979e+03 -2.59811509e+03 2.81132077e+03 23 -8.90570771e+03 1.22260054e+03 6.16508238e+03 | -8.90570771e+03 1.22260054e+03 6.16508238e+03 24 -2.40738990e+03 -5.95420990e+03 -5.82727039e+03 | -2.40738990e+03 -5.95420990e+03 -5.82727039e+03 25 1.01501778e+04 7.32972444e+03 -3.14913276e+03 | 1.01501778e+04 7.32972444e+03 -3.14913276e+03 26 1.16291979e+03 -2.59811509e+03 2.81132077e+03 | 1.16291979e+03 -2.59811509e+03 2.81132077e+03 27 -8.90570771e+03 1.22260054e+03 6.16508238e+03 | -8.90570771e+03 1.22260054e+03 6.16508238e+03 28 -2.40738990e+03 -5.95420990e+03 -5.82727039e+03 | -2.40738990e+03 -5.95420990e+03 -5.82727039e+03 29 1.01501778e+04 7.32972444e+03 -3.14913276e+03 | 1.01501778e+04 7.32972444e+03 -3.14913276e+03 30 1.16291979e+03 -2.59811509e+03 2.81132077e+03 | 1.16291979e+03 -2.59811509e+03 2.81132077e+03 31 -8.90570771e+03 1.22260054e+03 6.16508238e+03 | -8.90570771e+03 1.22260054e+03 6.16508238e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTF (Configuration in file "config-O-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -51.5290540335 2^p V(r_1,...,r_N) = -51.5290540335 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.29504249e-01 -3.89234702e+00 6.63933367e+00 | -8.29504249e-01 -3.89234702e+00 6.63933367e+00 1 -7.83275590e-01 5.25740661e+00 7.01935036e+00 | -7.83275590e-01 5.25740661e+00 7.01935036e+00 2 2.71826245e+00 -4.91060991e+00 -7.68892986e+00 | 2.71826245e+00 -4.91060991e+00 -7.68892986e+00 3 -1.10548262e+00 3.54555032e+00 -5.96975416e+00 | -1.10548262e+00 3.54555032e+00 -5.96975416e+00 4 -8.29504249e-01 -3.89234702e+00 6.63933367e+00 | -8.29504249e-01 -3.89234702e+00 6.63933367e+00 5 -7.83275590e-01 5.25740661e+00 7.01935036e+00 | -7.83275590e-01 5.25740661e+00 7.01935036e+00 6 2.71826245e+00 -4.91060991e+00 -7.68892986e+00 | 2.71826245e+00 -4.91060991e+00 -7.68892986e+00 7 -1.10548262e+00 3.54555032e+00 -5.96975416e+00 | -1.10548262e+00 3.54555032e+00 -5.96975416e+00 8 -8.29504249e-01 -3.89234702e+00 6.63933367e+00 | -8.29504249e-01 -3.89234702e+00 6.63933367e+00 9 -7.83275590e-01 5.25740661e+00 7.01935036e+00 | -7.83275590e-01 5.25740661e+00 7.01935036e+00 10 2.71826245e+00 -4.91060991e+00 -7.68892986e+00 | 2.71826245e+00 -4.91060991e+00 -7.68892986e+00 11 -1.10548262e+00 3.54555032e+00 -5.96975416e+00 | -1.10548262e+00 3.54555032e+00 -5.96975416e+00 12 -8.29504249e-01 -3.89234702e+00 6.63933367e+00 | -8.29504249e-01 -3.89234702e+00 6.63933367e+00 13 -7.83275590e-01 5.25740661e+00 7.01935036e+00 | -7.83275590e-01 5.25740661e+00 7.01935036e+00 14 2.71826245e+00 -4.91060991e+00 -7.68892986e+00 | 2.71826245e+00 -4.91060991e+00 -7.68892986e+00 15 -1.10548262e+00 3.54555032e+00 -5.96975416e+00 | -1.10548262e+00 3.54555032e+00 -5.96975416e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFT (Configuration in file "config-O-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -41.7668116965 2^p V(r_1,...,r_N) = -41.7668116965 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.66933359e-01 4.07152390e+00 3.15615199e-02 | 6.66933359e-01 4.07152390e+00 3.15615199e-02 1 -2.54267701e+00 -4.54174039e+00 -2.85584019e+00 | -2.54267701e+00 -4.54174039e+00 -2.85584019e+00 2 -1.61997432e+00 5.47860545e+00 7.94076568e-01 | -1.61997432e+00 5.47860545e+00 7.94076568e-01 3 3.49571797e+00 -5.00838896e+00 2.03020210e+00 | 3.49571797e+00 -5.00838896e+00 2.03020210e+00 4 6.66933359e-01 4.07152390e+00 3.15615199e-02 | 6.66933359e-01 4.07152390e+00 3.15615199e-02 5 -2.54267701e+00 -4.54174039e+00 -2.85584019e+00 | -2.54267701e+00 -4.54174039e+00 -2.85584019e+00 6 -1.61997432e+00 5.47860545e+00 7.94076568e-01 | -1.61997432e+00 5.47860545e+00 7.94076568e-01 7 3.49571797e+00 -5.00838896e+00 2.03020210e+00 | 3.49571797e+00 -5.00838896e+00 2.03020210e+00 8 6.66933359e-01 4.07152390e+00 3.15615199e-02 | 6.66933359e-01 4.07152390e+00 3.15615199e-02 9 -2.54267701e+00 -4.54174039e+00 -2.85584019e+00 | -2.54267701e+00 -4.54174039e+00 -2.85584019e+00 10 -1.61997432e+00 5.47860545e+00 7.94076568e-01 | -1.61997432e+00 5.47860545e+00 7.94076568e-01 11 3.49571797e+00 -5.00838896e+00 2.03020210e+00 | 3.49571797e+00 -5.00838896e+00 2.03020210e+00 12 6.66933359e-01 4.07152390e+00 3.15615199e-02 | 6.66933359e-01 4.07152390e+00 3.15615199e-02 13 -2.54267701e+00 -4.54174039e+00 -2.85584019e+00 | -2.54267701e+00 -4.54174039e+00 -2.85584019e+00 14 -1.61997432e+00 5.47860545e+00 7.94076568e-01 | -1.61997432e+00 5.47860545e+00 7.94076568e-01 15 3.49571797e+00 -5.00838896e+00 2.03020210e+00 | 3.49571797e+00 -5.00838896e+00 2.03020210e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFF (Configuration in file "config-O-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -7.64501717757 2^p V(r_1,...,r_N) = -7.64501717757 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.44110444e-01 2.57871294e+00 1.74724853e+00 | -8.44110444e-01 2.57871294e+00 1.74724853e+00 1 9.37720201e-01 -2.53838551e+00 1.72104045e+00 | 9.37720201e-01 -2.53838551e+00 1.72104045e+00 2 -5.23282306e-01 2.06085183e+00 -1.77237594e+00 | -5.23282306e-01 2.06085183e+00 -1.77237594e+00 3 4.29672549e-01 -2.10117926e+00 -1.69591304e+00 | 4.29672549e-01 -2.10117926e+00 -1.69591304e+00 4 -8.44110444e-01 2.57871294e+00 1.74724853e+00 | -8.44110444e-01 2.57871294e+00 1.74724853e+00 5 9.37720201e-01 -2.53838551e+00 1.72104045e+00 | 9.37720201e-01 -2.53838551e+00 1.72104045e+00 6 -5.23282306e-01 2.06085183e+00 -1.77237594e+00 | -5.23282306e-01 2.06085183e+00 -1.77237594e+00 7 4.29672549e-01 -2.10117926e+00 -1.69591304e+00 | 4.29672549e-01 -2.10117926e+00 -1.69591304e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTT (Configuration in file "config-O-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -48.7513937129 2^p V(r_1,...,r_N) = -48.7513937129 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.23013858e+00 -3.25640348e+00 -1.50317361e-01 | 6.23013858e+00 -3.25640348e+00 -1.50317361e-01 1 -7.14305909e+00 4.71723932e+00 -2.93660249e+00 | -7.14305909e+00 4.71723932e+00 -2.93660249e+00 2 -5.58447056e+00 -3.51432395e+00 1.17828379e+00 | -5.58447056e+00 -3.51432395e+00 1.17828379e+00 3 6.49739107e+00 2.05348810e+00 1.90863607e+00 | 6.49739107e+00 2.05348810e+00 1.90863607e+00 4 6.23013858e+00 -3.25640348e+00 -1.50317361e-01 | 6.23013858e+00 -3.25640348e+00 -1.50317361e-01 5 -7.14305909e+00 4.71723932e+00 -2.93660249e+00 | -7.14305909e+00 4.71723932e+00 -2.93660249e+00 6 -5.58447056e+00 -3.51432395e+00 1.17828379e+00 | -5.58447056e+00 -3.51432395e+00 1.17828379e+00 7 6.49739107e+00 2.05348810e+00 1.90863607e+00 | 6.49739107e+00 2.05348810e+00 1.90863607e+00 8 6.23013858e+00 -3.25640348e+00 -1.50317361e-01 | 6.23013858e+00 -3.25640348e+00 -1.50317361e-01 9 -7.14305909e+00 4.71723932e+00 -2.93660249e+00 | -7.14305909e+00 4.71723932e+00 -2.93660249e+00 10 -5.58447056e+00 -3.51432395e+00 1.17828379e+00 | -5.58447056e+00 -3.51432395e+00 1.17828379e+00 11 6.49739107e+00 2.05348810e+00 1.90863607e+00 | 6.49739107e+00 2.05348810e+00 1.90863607e+00 12 6.23013858e+00 -3.25640348e+00 -1.50317361e-01 | 6.23013858e+00 -3.25640348e+00 -1.50317361e-01 13 -7.14305909e+00 4.71723932e+00 -2.93660249e+00 | -7.14305909e+00 4.71723932e+00 -2.93660249e+00 14 -5.58447056e+00 -3.51432395e+00 1.17828379e+00 | -5.58447056e+00 -3.51432395e+00 1.17828379e+00 15 6.49739107e+00 2.05348810e+00 1.90863607e+00 | 6.49739107e+00 2.05348810e+00 1.90863607e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTF (Configuration in file "config-O-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -16.8488385665 2^p V(r_1,...,r_N) = -16.8488385665 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.80547868e+00 2.66087130e+00 5.86933879e+00 | 4.80547868e+00 2.66087130e+00 5.86933879e+00 1 -3.12259730e+00 -8.82943307e-01 4.57998708e+00 | -3.12259730e+00 -8.82943307e-01 4.57998708e+00 2 -6.33382999e+00 2.78257988e+00 -4.31605630e+00 | -6.33382999e+00 2.78257988e+00 -4.31605630e+00 3 4.65094860e+00 -4.56050787e+00 -6.13326958e+00 | 4.65094860e+00 -4.56050787e+00 -6.13326958e+00 4 4.80547868e+00 2.66087130e+00 5.86933879e+00 | 4.80547868e+00 2.66087130e+00 5.86933879e+00 5 -3.12259730e+00 -8.82943307e-01 4.57998708e+00 | -3.12259730e+00 -8.82943307e-01 4.57998708e+00 6 -6.33382999e+00 2.78257988e+00 -4.31605630e+00 | -6.33382999e+00 2.78257988e+00 -4.31605630e+00 7 4.65094860e+00 -4.56050787e+00 -6.13326958e+00 | 4.65094860e+00 -4.56050787e+00 -6.13326958e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FFT (Configuration in file "config-O-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -13.2104848495 2^p V(r_1,...,r_N) = -13.2104848495 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.88843601e+00 6.15285075e+00 4.47835340e+00 | 1.88843601e+00 6.15285075e+00 4.47835340e+00 1 -2.09606411e+00 -2.14418073e+00 3.63786200e-02 | -2.09606411e+00 -2.14418073e+00 3.63786200e-02 2 -3.12069434e+00 2.63358470e+00 -6.82401114e-02 | -3.12069434e+00 2.63358470e+00 -6.82401114e-02 3 3.32832244e+00 -6.64225472e+00 -4.44649190e+00 | 3.32832244e+00 -6.64225472e+00 -4.44649190e+00 4 1.88843601e+00 6.15285075e+00 4.47835340e+00 | 1.88843601e+00 6.15285075e+00 4.47835340e+00 5 -2.09606411e+00 -2.14418073e+00 3.63786200e-02 | -2.09606411e+00 -2.14418073e+00 3.63786200e-02 6 -3.12069434e+00 2.63358470e+00 -6.82401114e-02 | -3.12069434e+00 2.63358470e+00 -6.82401114e-02 7 3.32832244e+00 -6.64225472e+00 -4.44649190e+00 | 3.32832244e+00 -6.64225472e+00 -4.44649190e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Os, PBC = TTT (Configuration in file "config-Os-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 293698009.41 2^p V(r_1,...,r_N) = 293698009.41 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.92244953e+08 -1.34276697e+08 -1.12002173e+08 | -2.92244953e+08 -1.34276697e+08 -1.12002173e+08 1 3.27639879e+08 2.28099974e+08 -3.89413552e+07 | 3.27639879e+08 2.28099974e+08 -3.89413552e+07 2 -2.41248838e+07 -1.09679710e+08 1.38879291e+08 | -2.41248838e+07 -1.09679710e+08 1.38879291e+08 3 -1.12700422e+07 1.58564324e+07 1.20642367e+07 | -1.12700422e+07 1.58564324e+07 1.20642367e+07 4 -2.92244953e+08 -1.34276697e+08 -1.12002173e+08 | -2.92244953e+08 -1.34276697e+08 -1.12002173e+08 5 3.27639879e+08 2.28099974e+08 -3.89413552e+07 | 3.27639879e+08 2.28099974e+08 -3.89413552e+07 6 -2.41248838e+07 -1.09679710e+08 1.38879291e+08 | -2.41248838e+07 -1.09679710e+08 1.38879291e+08 7 -1.12700422e+07 1.58564324e+07 1.20642367e+07 | -1.12700422e+07 1.58564324e+07 1.20642367e+07 8 -2.92244953e+08 -1.34276697e+08 -1.12002173e+08 | -2.92244953e+08 -1.34276697e+08 -1.12002173e+08 9 3.27639879e+08 2.28099974e+08 -3.89413552e+07 | 3.27639879e+08 2.28099974e+08 -3.89413552e+07 10 -2.41248838e+07 -1.09679710e+08 1.38879291e+08 | -2.41248838e+07 -1.09679710e+08 1.38879291e+08 11 -1.12700422e+07 1.58564324e+07 1.20642367e+07 | -1.12700422e+07 1.58564324e+07 1.20642367e+07 12 -2.92244953e+08 -1.34276697e+08 -1.12002173e+08 | -2.92244953e+08 -1.34276697e+08 -1.12002173e+08 13 3.27639879e+08 2.28099974e+08 -3.89413552e+07 | 3.27639879e+08 2.28099974e+08 -3.89413552e+07 14 -2.41248838e+07 -1.09679710e+08 1.38879291e+08 | -2.41248838e+07 -1.09679710e+08 1.38879291e+08 15 -1.12700422e+07 1.58564324e+07 1.20642367e+07 | -1.12700422e+07 1.58564324e+07 1.20642367e+07 16 -2.92244953e+08 -1.34276697e+08 -1.12002173e+08 | -2.92244953e+08 -1.34276697e+08 -1.12002173e+08 17 3.27639879e+08 2.28099974e+08 -3.89413552e+07 | 3.27639879e+08 2.28099974e+08 -3.89413552e+07 18 -2.41248838e+07 -1.09679710e+08 1.38879291e+08 | -2.41248838e+07 -1.09679710e+08 1.38879291e+08 19 -1.12700422e+07 1.58564324e+07 1.20642367e+07 | -1.12700422e+07 1.58564324e+07 1.20642367e+07 20 -2.92244953e+08 -1.34276697e+08 -1.12002173e+08 | -2.92244953e+08 -1.34276697e+08 -1.12002173e+08 21 3.27639879e+08 2.28099974e+08 -3.89413552e+07 | 3.27639879e+08 2.28099974e+08 -3.89413552e+07 22 -2.41248838e+07 -1.09679710e+08 1.38879291e+08 | -2.41248838e+07 -1.09679710e+08 1.38879291e+08 23 -1.12700422e+07 1.58564324e+07 1.20642367e+07 | -1.12700422e+07 1.58564324e+07 1.20642367e+07 24 -2.92244953e+08 -1.34276697e+08 -1.12002173e+08 | -2.92244953e+08 -1.34276697e+08 -1.12002173e+08 25 3.27639879e+08 2.28099974e+08 -3.89413552e+07 | 3.27639879e+08 2.28099974e+08 -3.89413552e+07 26 -2.41248838e+07 -1.09679710e+08 1.38879291e+08 | -2.41248838e+07 -1.09679710e+08 1.38879291e+08 27 -1.12700422e+07 1.58564324e+07 1.20642367e+07 | -1.12700422e+07 1.58564324e+07 1.20642367e+07 28 -2.92244953e+08 -1.34276697e+08 -1.12002173e+08 | -2.92244953e+08 -1.34276697e+08 -1.12002173e+08 29 3.27639879e+08 2.28099974e+08 -3.89413552e+07 | 3.27639879e+08 2.28099974e+08 -3.89413552e+07 30 -2.41248838e+07 -1.09679710e+08 1.38879291e+08 | -2.41248838e+07 -1.09679710e+08 1.38879291e+08 31 -1.12700422e+07 1.58564324e+07 1.20642367e+07 | -1.12700422e+07 1.58564324e+07 1.20642367e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Os, PBC = TTF (Configuration in file "config-Os-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14181.6481942 2^p V(r_1,...,r_N) = 14181.6481942 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.34722010e+03 4.03485184e+03 -3.26347290e+03 | 2.34722010e+03 4.03485184e+03 -3.26347290e+03 1 -1.56105664e+03 -3.92866654e+03 -4.07459215e+03 | -1.56105664e+03 -3.92866654e+03 -4.07459215e+03 2 -5.33643125e+03 5.82524980e+03 4.39281450e+03 | -5.33643125e+03 5.82524980e+03 4.39281450e+03 3 4.55026779e+03 -5.93143511e+03 2.94525054e+03 | 4.55026779e+03 -5.93143511e+03 2.94525054e+03 4 2.34722010e+03 4.03485184e+03 -3.26347290e+03 | 2.34722010e+03 4.03485184e+03 -3.26347290e+03 5 -1.56105664e+03 -3.92866654e+03 -4.07459215e+03 | -1.56105664e+03 -3.92866654e+03 -4.07459215e+03 6 -5.33643125e+03 5.82524980e+03 4.39281450e+03 | -5.33643125e+03 5.82524980e+03 4.39281450e+03 7 4.55026779e+03 -5.93143511e+03 2.94525054e+03 | 4.55026779e+03 -5.93143511e+03 2.94525054e+03 8 2.34722010e+03 4.03485184e+03 -3.26347290e+03 | 2.34722010e+03 4.03485184e+03 -3.26347290e+03 9 -1.56105664e+03 -3.92866654e+03 -4.07459215e+03 | -1.56105664e+03 -3.92866654e+03 -4.07459215e+03 10 -5.33643125e+03 5.82524980e+03 4.39281450e+03 | -5.33643125e+03 5.82524980e+03 4.39281450e+03 11 4.55026779e+03 -5.93143511e+03 2.94525054e+03 | 4.55026779e+03 -5.93143511e+03 2.94525054e+03 12 2.34722010e+03 4.03485184e+03 -3.26347290e+03 | 2.34722010e+03 4.03485184e+03 -3.26347290e+03 13 -1.56105664e+03 -3.92866654e+03 -4.07459215e+03 | -1.56105664e+03 -3.92866654e+03 -4.07459215e+03 14 -5.33643125e+03 5.82524980e+03 4.39281450e+03 | -5.33643125e+03 5.82524980e+03 4.39281450e+03 15 4.55026779e+03 -5.93143511e+03 2.94525054e+03 | 4.55026779e+03 -5.93143511e+03 2.94525054e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Os, PBC = TFT (Configuration in file "config-Os-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16116.7711631 2^p V(r_1,...,r_N) = 16116.7711631 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.24129848e+03 -9.11229459e+03 -4.27666535e+03 | -6.24129848e+03 -9.11229459e+03 -4.27666535e+03 1 5.13960874e+03 7.89960469e+03 -1.19315369e+03 | 5.13960874e+03 7.89960469e+03 -1.19315369e+03 2 2.33824460e+03 -4.63518031e+03 2.45892227e+03 | 2.33824460e+03 -4.63518031e+03 2.45892227e+03 3 -1.23655486e+03 5.84787020e+03 3.01089677e+03 | -1.23655486e+03 5.84787020e+03 3.01089677e+03 4 -6.24129848e+03 -9.11229459e+03 -4.27666535e+03 | -6.24129848e+03 -9.11229459e+03 -4.27666535e+03 5 5.13960874e+03 7.89960469e+03 -1.19315369e+03 | 5.13960874e+03 7.89960469e+03 -1.19315369e+03 6 2.33824460e+03 -4.63518031e+03 2.45892227e+03 | 2.33824460e+03 -4.63518031e+03 2.45892227e+03 7 -1.23655486e+03 5.84787020e+03 3.01089677e+03 | -1.23655486e+03 5.84787020e+03 3.01089677e+03 8 -6.24129848e+03 -9.11229459e+03 -4.27666535e+03 | -6.24129848e+03 -9.11229459e+03 -4.27666535e+03 9 5.13960874e+03 7.89960469e+03 -1.19315369e+03 | 5.13960874e+03 7.89960469e+03 -1.19315369e+03 10 2.33824460e+03 -4.63518031e+03 2.45892227e+03 | 2.33824460e+03 -4.63518031e+03 2.45892227e+03 11 -1.23655486e+03 5.84787020e+03 3.01089677e+03 | -1.23655486e+03 5.84787020e+03 3.01089677e+03 12 -6.24129848e+03 -9.11229459e+03 -4.27666535e+03 | -6.24129848e+03 -9.11229459e+03 -4.27666535e+03 13 5.13960874e+03 7.89960469e+03 -1.19315369e+03 | 5.13960874e+03 7.89960469e+03 -1.19315369e+03 14 2.33824460e+03 -4.63518031e+03 2.45892227e+03 | 2.33824460e+03 -4.63518031e+03 2.45892227e+03 15 -1.23655486e+03 5.84787020e+03 3.01089677e+03 | -1.23655486e+03 5.84787020e+03 3.01089677e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Os, PBC = TFF (Configuration in file "config-Os-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13005.865004 2^p V(r_1,...,r_N) = 13005.865004 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.42107482e+04 -9.08793262e+03 -2.69685333e+04 | 2.42107482e+04 -9.08793262e+03 -2.69685333e+04 1 -7.48881595e+02 6.63762905e+03 -6.34539825e+03 | -7.48881595e+02 6.63762905e+03 -6.34539825e+03 2 -2.32194996e+04 1.08613336e+03 3.16926971e+04 | -2.32194996e+04 1.08613336e+03 3.16926971e+04 3 -2.42367024e+02 1.36417021e+03 1.62123442e+03 | -2.42367024e+02 1.36417021e+03 1.62123442e+03 4 2.42107482e+04 -9.08793262e+03 -2.69685333e+04 | 2.42107482e+04 -9.08793262e+03 -2.69685333e+04 5 -7.48881595e+02 6.63762905e+03 -6.34539825e+03 | -7.48881595e+02 6.63762905e+03 -6.34539825e+03 6 -2.32194996e+04 1.08613336e+03 3.16926971e+04 | -2.32194996e+04 1.08613336e+03 3.16926971e+04 7 -2.42367024e+02 1.36417021e+03 1.62123442e+03 | -2.42367024e+02 1.36417021e+03 1.62123442e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Os, PBC = FTT (Configuration in file "config-Os-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 23901.8854131 2^p V(r_1,...,r_N) = 23901.8854131 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.80346280e+04 -1.18343818e+04 -1.10145429e+04 | -1.80346280e+04 -1.18343818e+04 -1.10145429e+04 1 8.58874375e+03 1.12317358e+04 -2.64678712e+03 | 8.58874375e+03 1.12317358e+04 -2.64678712e+03 2 1.27869054e+04 -4.28940720e+03 9.95010172e+03 | 1.27869054e+04 -4.28940720e+03 9.95010172e+03 3 -3.34102113e+03 4.89205322e+03 3.71122828e+03 | -3.34102113e+03 4.89205322e+03 3.71122828e+03 4 -1.80346280e+04 -1.18343818e+04 -1.10145429e+04 | -1.80346280e+04 -1.18343818e+04 -1.10145429e+04 5 8.58874375e+03 1.12317358e+04 -2.64678712e+03 | 8.58874375e+03 1.12317358e+04 -2.64678712e+03 6 1.27869054e+04 -4.28940720e+03 9.95010172e+03 | 1.27869054e+04 -4.28940720e+03 9.95010172e+03 7 -3.34102113e+03 4.89205322e+03 3.71122828e+03 | -3.34102113e+03 4.89205322e+03 3.71122828e+03 8 -1.80346280e+04 -1.18343818e+04 -1.10145429e+04 | -1.80346280e+04 -1.18343818e+04 -1.10145429e+04 9 8.58874375e+03 1.12317358e+04 -2.64678712e+03 | 8.58874375e+03 1.12317358e+04 -2.64678712e+03 10 1.27869054e+04 -4.28940720e+03 9.95010172e+03 | 1.27869054e+04 -4.28940720e+03 9.95010172e+03 11 -3.34102113e+03 4.89205322e+03 3.71122828e+03 | -3.34102113e+03 4.89205322e+03 3.71122828e+03 12 -1.80346280e+04 -1.18343818e+04 -1.10145429e+04 | -1.80346280e+04 -1.18343818e+04 -1.10145429e+04 13 8.58874375e+03 1.12317358e+04 -2.64678712e+03 | 8.58874375e+03 1.12317358e+04 -2.64678712e+03 14 1.27869054e+04 -4.28940720e+03 9.95010172e+03 | 1.27869054e+04 -4.28940720e+03 9.95010172e+03 15 -3.34102113e+03 4.89205322e+03 3.71122828e+03 | -3.34102113e+03 4.89205322e+03 3.71122828e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Os, PBC = FTF (Configuration in file "config-Os-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8208.44506426 2^p V(r_1,...,r_N) = 8208.44506426 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.10358612e+04 -4.30909044e+03 -4.50696597e+03 | -1.10358612e+04 -4.30909044e+03 -4.50696597e+03 1 5.78037074e+03 6.96267710e+03 -5.40502629e+03 | 5.78037074e+03 6.96267710e+03 -5.40502629e+03 2 1.05871233e+04 -7.57006898e+03 6.80215415e+03 | 1.05871233e+04 -7.57006898e+03 6.80215415e+03 3 -5.33163288e+03 4.91648232e+03 3.10983811e+03 | -5.33163288e+03 4.91648232e+03 3.10983811e+03 4 -1.10358612e+04 -4.30909044e+03 -4.50696597e+03 | -1.10358612e+04 -4.30909044e+03 -4.50696597e+03 5 5.78037074e+03 6.96267710e+03 -5.40502629e+03 | 5.78037074e+03 6.96267710e+03 -5.40502629e+03 6 1.05871233e+04 -7.57006898e+03 6.80215415e+03 | 1.05871233e+04 -7.57006898e+03 6.80215415e+03 7 -5.33163288e+03 4.91648232e+03 3.10983811e+03 | -5.33163288e+03 4.91648232e+03 3.10983811e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Os, PBC = FFT (Configuration in file "config-Os-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31750.1285296 2^p V(r_1,...,r_N) = 31750.1285296 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.63082423e+03 -8.57606597e+03 1.33370231e+04 | -8.63082423e+03 -8.57606597e+03 1.33370231e+04 1 1.09382283e+04 7.93791141e+03 1.06393143e+04 | 1.09382283e+04 7.93791141e+03 1.06393143e+04 2 5.90612726e+04 -6.67623732e+04 -1.13822957e+04 | 5.90612726e+04 -6.67623732e+04 -1.13822957e+04 3 -6.13686766e+04 6.74005278e+04 -1.25940417e+04 | -6.13686766e+04 6.74005278e+04 -1.25940417e+04 4 -8.63082423e+03 -8.57606597e+03 1.33370231e+04 | -8.63082423e+03 -8.57606597e+03 1.33370231e+04 5 1.09382283e+04 7.93791141e+03 1.06393143e+04 | 1.09382283e+04 7.93791141e+03 1.06393143e+04 6 5.90612726e+04 -6.67623732e+04 -1.13822957e+04 | 5.90612726e+04 -6.67623732e+04 -1.13822957e+04 7 -6.13686766e+04 6.74005278e+04 -1.25940417e+04 | -6.13686766e+04 6.74005278e+04 -1.25940417e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = TTT (Configuration in file "config-P-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 57454964.5257 2^p V(r_1,...,r_N) = 57454964.5257 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.50107782e+07 -1.17596767e+07 -8.47353046e+07 | -3.50107782e+07 -1.17596767e+07 -8.47353046e+07 1 1.89721956e+06 2.23033894e+06 -9.77676004e+05 | 1.89721956e+06 2.23033894e+06 -9.77676004e+05 2 4.66613153e+07 -2.03507376e+07 5.37834363e+07 | 4.66613153e+07 -2.03507376e+07 5.37834363e+07 3 -1.35477566e+07 2.98800754e+07 3.19295443e+07 | -1.35477566e+07 2.98800754e+07 3.19295443e+07 4 -3.50107782e+07 -1.17596767e+07 -8.47353046e+07 | -3.50107782e+07 -1.17596767e+07 -8.47353046e+07 5 1.89721956e+06 2.23033894e+06 -9.77676004e+05 | 1.89721956e+06 2.23033894e+06 -9.77676004e+05 6 4.66613153e+07 -2.03507376e+07 5.37834363e+07 | 4.66613153e+07 -2.03507376e+07 5.37834363e+07 7 -1.35477566e+07 2.98800754e+07 3.19295443e+07 | -1.35477566e+07 2.98800754e+07 3.19295443e+07 8 -3.50107782e+07 -1.17596767e+07 -8.47353046e+07 | -3.50107782e+07 -1.17596767e+07 -8.47353046e+07 9 1.89721956e+06 2.23033894e+06 -9.77676004e+05 | 1.89721956e+06 2.23033894e+06 -9.77676004e+05 10 4.66613153e+07 -2.03507376e+07 5.37834363e+07 | 4.66613153e+07 -2.03507376e+07 5.37834363e+07 11 -1.35477566e+07 2.98800754e+07 3.19295443e+07 | -1.35477566e+07 2.98800754e+07 3.19295443e+07 12 -3.50107782e+07 -1.17596767e+07 -8.47353046e+07 | -3.50107782e+07 -1.17596767e+07 -8.47353046e+07 13 1.89721956e+06 2.23033894e+06 -9.77676004e+05 | 1.89721956e+06 2.23033894e+06 -9.77676004e+05 14 4.66613153e+07 -2.03507376e+07 5.37834363e+07 | 4.66613153e+07 -2.03507376e+07 5.37834363e+07 15 -1.35477566e+07 2.98800754e+07 3.19295443e+07 | -1.35477566e+07 2.98800754e+07 3.19295443e+07 16 -3.50107782e+07 -1.17596767e+07 -8.47353046e+07 | -3.50107782e+07 -1.17596767e+07 -8.47353046e+07 17 1.89721956e+06 2.23033894e+06 -9.77676004e+05 | 1.89721956e+06 2.23033894e+06 -9.77676004e+05 18 4.66613153e+07 -2.03507376e+07 5.37834363e+07 | 4.66613153e+07 -2.03507376e+07 5.37834363e+07 19 -1.35477566e+07 2.98800754e+07 3.19295443e+07 | -1.35477566e+07 2.98800754e+07 3.19295443e+07 20 -3.50107782e+07 -1.17596767e+07 -8.47353046e+07 | -3.50107782e+07 -1.17596767e+07 -8.47353046e+07 21 1.89721956e+06 2.23033894e+06 -9.77676004e+05 | 1.89721956e+06 2.23033894e+06 -9.77676004e+05 22 4.66613153e+07 -2.03507376e+07 5.37834363e+07 | 4.66613153e+07 -2.03507376e+07 5.37834363e+07 23 -1.35477566e+07 2.98800754e+07 3.19295443e+07 | -1.35477566e+07 2.98800754e+07 3.19295443e+07 24 -3.50107782e+07 -1.17596767e+07 -8.47353046e+07 | -3.50107782e+07 -1.17596767e+07 -8.47353046e+07 25 1.89721956e+06 2.23033894e+06 -9.77676004e+05 | 1.89721956e+06 2.23033894e+06 -9.77676004e+05 26 4.66613153e+07 -2.03507376e+07 5.37834363e+07 | 4.66613153e+07 -2.03507376e+07 5.37834363e+07 27 -1.35477566e+07 2.98800754e+07 3.19295443e+07 | -1.35477566e+07 2.98800754e+07 3.19295443e+07 28 -3.50107782e+07 -1.17596767e+07 -8.47353046e+07 | -3.50107782e+07 -1.17596767e+07 -8.47353046e+07 29 1.89721956e+06 2.23033894e+06 -9.77676004e+05 | 1.89721956e+06 2.23033894e+06 -9.77676004e+05 30 4.66613153e+07 -2.03507376e+07 5.37834363e+07 | 4.66613153e+07 -2.03507376e+07 5.37834363e+07 31 -1.35477566e+07 2.98800754e+07 3.19295443e+07 | -1.35477566e+07 2.98800754e+07 3.19295443e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = TTF (Configuration in file "config-P-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1463.59158951 2^p V(r_1,...,r_N) = 1463.59158951 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.84786568e+03 2.62390948e+03 -4.68231567e+02 | 2.84786568e+03 2.62390948e+03 -4.68231567e+02 1 -2.84791837e+03 -2.62339296e+03 5.08302346e+02 | -2.84791837e+03 -2.62339296e+03 5.08302346e+02 2 1.64692124e+02 -1.65475760e+02 -3.56708831e+01 | 1.64692124e+02 -1.65475760e+02 -3.56708831e+01 3 -1.64639429e+02 1.64959239e+02 -4.39989642e+00 | -1.64639429e+02 1.64959239e+02 -4.39989642e+00 4 2.84786568e+03 2.62390948e+03 -4.68231567e+02 | 2.84786568e+03 2.62390948e+03 -4.68231567e+02 5 -2.84791837e+03 -2.62339296e+03 5.08302346e+02 | -2.84791837e+03 -2.62339296e+03 5.08302346e+02 6 1.64692124e+02 -1.65475760e+02 -3.56708831e+01 | 1.64692124e+02 -1.65475760e+02 -3.56708831e+01 7 -1.64639429e+02 1.64959239e+02 -4.39989642e+00 | -1.64639429e+02 1.64959239e+02 -4.39989642e+00 8 2.84786568e+03 2.62390948e+03 -4.68231567e+02 | 2.84786568e+03 2.62390948e+03 -4.68231567e+02 9 -2.84791837e+03 -2.62339296e+03 5.08302346e+02 | -2.84791837e+03 -2.62339296e+03 5.08302346e+02 10 1.64692124e+02 -1.65475760e+02 -3.56708831e+01 | 1.64692124e+02 -1.65475760e+02 -3.56708831e+01 11 -1.64639429e+02 1.64959239e+02 -4.39989642e+00 | -1.64639429e+02 1.64959239e+02 -4.39989642e+00 12 2.84786568e+03 2.62390948e+03 -4.68231567e+02 | 2.84786568e+03 2.62390948e+03 -4.68231567e+02 13 -2.84791837e+03 -2.62339296e+03 5.08302346e+02 | -2.84791837e+03 -2.62339296e+03 5.08302346e+02 14 1.64692124e+02 -1.65475760e+02 -3.56708831e+01 | 1.64692124e+02 -1.65475760e+02 -3.56708831e+01 15 -1.64639429e+02 1.64959239e+02 -4.39989642e+00 | -1.64639429e+02 1.64959239e+02 -4.39989642e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = TFT (Configuration in file "config-P-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 168.686360797 2^p V(r_1,...,r_N) = 168.686360797 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.35054172e+00 -5.18063398e+01 -4.82583700e+00 | 1.35054172e+00 -5.18063398e+01 -4.82583700e+00 1 8.65778446e+01 2.07485704e+02 2.79231527e+02 | 8.65778446e+01 2.07485704e+02 2.79231527e+02 2 -5.81574664e+02 -6.78088573e+02 -7.80570880e+01 | -5.81574664e+02 -6.78088573e+02 -7.80570880e+01 3 4.93646277e+02 5.22409208e+02 -1.96348602e+02 | 4.93646277e+02 5.22409208e+02 -1.96348602e+02 4 1.35054172e+00 -5.18063398e+01 -4.82583700e+00 | 1.35054172e+00 -5.18063398e+01 -4.82583700e+00 5 8.65778446e+01 2.07485704e+02 2.79231527e+02 | 8.65778446e+01 2.07485704e+02 2.79231527e+02 6 -5.81574664e+02 -6.78088573e+02 -7.80570880e+01 | -5.81574664e+02 -6.78088573e+02 -7.80570880e+01 7 4.93646277e+02 5.22409208e+02 -1.96348602e+02 | 4.93646277e+02 5.22409208e+02 -1.96348602e+02 8 1.35054172e+00 -5.18063398e+01 -4.82583700e+00 | 1.35054172e+00 -5.18063398e+01 -4.82583700e+00 9 8.65778446e+01 2.07485704e+02 2.79231527e+02 | 8.65778446e+01 2.07485704e+02 2.79231527e+02 10 -5.81574664e+02 -6.78088573e+02 -7.80570880e+01 | -5.81574664e+02 -6.78088573e+02 -7.80570880e+01 11 4.93646277e+02 5.22409208e+02 -1.96348602e+02 | 4.93646277e+02 5.22409208e+02 -1.96348602e+02 12 1.35054172e+00 -5.18063398e+01 -4.82583700e+00 | 1.35054172e+00 -5.18063398e+01 -4.82583700e+00 13 8.65778446e+01 2.07485704e+02 2.79231527e+02 | 8.65778446e+01 2.07485704e+02 2.79231527e+02 14 -5.81574664e+02 -6.78088573e+02 -7.80570880e+01 | -5.81574664e+02 -6.78088573e+02 -7.80570880e+01 15 4.93646277e+02 5.22409208e+02 -1.96348602e+02 | 4.93646277e+02 5.22409208e+02 -1.96348602e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = TFF (Configuration in file "config-P-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -90.4135206344 2^p V(r_1,...,r_N) = -90.4135206344 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.26863895e+01 -5.79878766e+00 8.77720330e+00 | 1.26863895e+01 -5.79878766e+00 8.77720330e+00 1 -1.34524875e+01 3.88697622e+00 1.28356374e+01 | -1.34524875e+01 3.88697622e+00 1.28356374e+01 2 4.49698701e+00 8.13350320e+00 -8.54680917e+00 | 4.49698701e+00 8.13350320e+00 -8.54680917e+00 3 -3.73088896e+00 -6.22169176e+00 -1.30660316e+01 | -3.73088896e+00 -6.22169176e+00 -1.30660316e+01 4 1.26863895e+01 -5.79878766e+00 8.77720330e+00 | 1.26863895e+01 -5.79878766e+00 8.77720330e+00 5 -1.34524875e+01 3.88697622e+00 1.28356374e+01 | -1.34524875e+01 3.88697622e+00 1.28356374e+01 6 4.49698701e+00 8.13350320e+00 -8.54680917e+00 | 4.49698701e+00 8.13350320e+00 -8.54680917e+00 7 -3.73088896e+00 -6.22169176e+00 -1.30660316e+01 | -3.73088896e+00 -6.22169176e+00 -1.30660316e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = FTT (Configuration in file "config-P-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 179.930559297 2^p V(r_1,...,r_N) = 179.930559297 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.10083671e+01 4.84247891e+02 -5.09918754e+02 | 2.10083671e+01 4.84247891e+02 -5.09918754e+02 1 6.34605301e+01 -2.14919218e+02 2.21269414e+02 | 6.34605301e+01 -2.14919218e+02 2.21269414e+02 2 9.26462629e+01 3.08834875e+02 -2.04980499e+02 | 9.26462629e+01 3.08834875e+02 -2.04980499e+02 3 -1.77115160e+02 -5.78163548e+02 4.93629839e+02 | -1.77115160e+02 -5.78163548e+02 4.93629839e+02 4 2.10083671e+01 4.84247891e+02 -5.09918754e+02 | 2.10083671e+01 4.84247891e+02 -5.09918754e+02 5 6.34605301e+01 -2.14919218e+02 2.21269414e+02 | 6.34605301e+01 -2.14919218e+02 2.21269414e+02 6 9.26462629e+01 3.08834875e+02 -2.04980499e+02 | 9.26462629e+01 3.08834875e+02 -2.04980499e+02 7 -1.77115160e+02 -5.78163548e+02 4.93629839e+02 | -1.77115160e+02 -5.78163548e+02 4.93629839e+02 8 2.10083671e+01 4.84247891e+02 -5.09918754e+02 | 2.10083671e+01 4.84247891e+02 -5.09918754e+02 9 6.34605301e+01 -2.14919218e+02 2.21269414e+02 | 6.34605301e+01 -2.14919218e+02 2.21269414e+02 10 9.26462629e+01 3.08834875e+02 -2.04980499e+02 | 9.26462629e+01 3.08834875e+02 -2.04980499e+02 11 -1.77115160e+02 -5.78163548e+02 4.93629839e+02 | -1.77115160e+02 -5.78163548e+02 4.93629839e+02 12 2.10083671e+01 4.84247891e+02 -5.09918754e+02 | 2.10083671e+01 4.84247891e+02 -5.09918754e+02 13 6.34605301e+01 -2.14919218e+02 2.21269414e+02 | 6.34605301e+01 -2.14919218e+02 2.21269414e+02 14 9.26462629e+01 3.08834875e+02 -2.04980499e+02 | 9.26462629e+01 3.08834875e+02 -2.04980499e+02 15 -1.77115160e+02 -5.78163548e+02 4.93629839e+02 | -1.77115160e+02 -5.78163548e+02 4.93629839e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = FTF (Configuration in file "config-P-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.64946324105 2^p V(r_1,...,r_N) = -2.64946324105 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.30208802e+01 -6.73435970e+01 -2.09916717e+02 | -3.30208802e+01 -6.73435970e+01 -2.09916717e+02 1 2.76212451e+01 1.04368081e+02 -1.15476700e+02 | 2.76212451e+01 1.04368081e+02 -1.15476700e+02 2 6.26511710e+01 -1.44583293e+02 1.41331285e+02 | 6.26511710e+01 -1.44583293e+02 1.41331285e+02 3 -5.72515359e+01 1.07558809e+02 1.84062132e+02 | -5.72515359e+01 1.07558809e+02 1.84062132e+02 4 -3.30208802e+01 -6.73435970e+01 -2.09916717e+02 | -3.30208802e+01 -6.73435970e+01 -2.09916717e+02 5 2.76212451e+01 1.04368081e+02 -1.15476700e+02 | 2.76212451e+01 1.04368081e+02 -1.15476700e+02 6 6.26511710e+01 -1.44583293e+02 1.41331285e+02 | 6.26511710e+01 -1.44583293e+02 1.41331285e+02 7 -5.72515359e+01 1.07558809e+02 1.84062132e+02 | -5.72515359e+01 1.07558809e+02 1.84062132e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = FFT (Configuration in file "config-P-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 382.881887527 2^p V(r_1,...,r_N) = 382.881887527 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.73592602e+02 -1.19917512e+03 -8.65726852e+02 | -5.73592602e+02 -1.19917512e+03 -8.65726852e+02 1 5.22418405e+02 5.13702335e+02 3.83374978e+01 | 5.22418405e+02 5.13702335e+02 3.83374978e+01 2 9.16295192e+01 -2.29493093e+02 -1.47313345e+02 | 9.16295192e+01 -2.29493093e+02 -1.47313345e+02 3 -4.04553223e+01 9.14965882e+02 9.74702699e+02 | -4.04553223e+01 9.14965882e+02 9.74702699e+02 4 -5.73592602e+02 -1.19917512e+03 -8.65726852e+02 | -5.73592602e+02 -1.19917512e+03 -8.65726852e+02 5 5.22418405e+02 5.13702335e+02 3.83374978e+01 | 5.22418405e+02 5.13702335e+02 3.83374978e+01 6 9.16295192e+01 -2.29493093e+02 -1.47313345e+02 | 9.16295192e+01 -2.29493093e+02 -1.47313345e+02 7 -4.04553223e+01 9.14965882e+02 9.74702699e+02 | -4.04553223e+01 9.14965882e+02 9.74702699e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pa, PBC = TTT (Configuration in file "config-Pa-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2672157000.12 2^p V(r_1,...,r_N) = 2672157000.12 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.04834952e+08 -1.31920949e+09 -1.23486015e+09 | -7.04834952e+08 -1.31920949e+09 -1.23486015e+09 1 -1.28729705e+08 1.59990139e+09 -1.18360745e+09 | -1.28729705e+08 1.59990139e+09 -1.18360745e+09 2 1.26706772e+09 -1.33192834e+09 1.62722753e+09 | 1.26706772e+09 -1.33192834e+09 1.62722753e+09 3 -4.33503061e+08 1.05123644e+09 7.91240073e+08 | -4.33503061e+08 1.05123644e+09 7.91240073e+08 4 -7.04834952e+08 -1.31920949e+09 -1.23486015e+09 | -7.04834952e+08 -1.31920949e+09 -1.23486015e+09 5 -1.28729705e+08 1.59990139e+09 -1.18360745e+09 | -1.28729705e+08 1.59990139e+09 -1.18360745e+09 6 1.26706772e+09 -1.33192834e+09 1.62722753e+09 | 1.26706772e+09 -1.33192834e+09 1.62722753e+09 7 -4.33503061e+08 1.05123644e+09 7.91240073e+08 | -4.33503061e+08 1.05123644e+09 7.91240073e+08 8 -7.04834952e+08 -1.31920949e+09 -1.23486015e+09 | -7.04834952e+08 -1.31920949e+09 -1.23486015e+09 9 -1.28729705e+08 1.59990139e+09 -1.18360745e+09 | -1.28729705e+08 1.59990139e+09 -1.18360745e+09 10 1.26706772e+09 -1.33192834e+09 1.62722753e+09 | 1.26706772e+09 -1.33192834e+09 1.62722753e+09 11 -4.33503061e+08 1.05123644e+09 7.91240073e+08 | -4.33503061e+08 1.05123644e+09 7.91240073e+08 12 -7.04834952e+08 -1.31920949e+09 -1.23486015e+09 | -7.04834952e+08 -1.31920949e+09 -1.23486015e+09 13 -1.28729705e+08 1.59990139e+09 -1.18360745e+09 | -1.28729705e+08 1.59990139e+09 -1.18360745e+09 14 1.26706772e+09 -1.33192834e+09 1.62722753e+09 | 1.26706772e+09 -1.33192834e+09 1.62722753e+09 15 -4.33503061e+08 1.05123644e+09 7.91240073e+08 | -4.33503061e+08 1.05123644e+09 7.91240073e+08 16 -7.04834952e+08 -1.31920949e+09 -1.23486015e+09 | -7.04834952e+08 -1.31920949e+09 -1.23486015e+09 17 -1.28729705e+08 1.59990139e+09 -1.18360745e+09 | -1.28729705e+08 1.59990139e+09 -1.18360745e+09 18 1.26706772e+09 -1.33192834e+09 1.62722753e+09 | 1.26706772e+09 -1.33192834e+09 1.62722753e+09 19 -4.33503061e+08 1.05123644e+09 7.91240073e+08 | -4.33503061e+08 1.05123644e+09 7.91240073e+08 20 -7.04834952e+08 -1.31920949e+09 -1.23486015e+09 | -7.04834952e+08 -1.31920949e+09 -1.23486015e+09 21 -1.28729705e+08 1.59990139e+09 -1.18360745e+09 | -1.28729705e+08 1.59990139e+09 -1.18360745e+09 22 1.26706772e+09 -1.33192834e+09 1.62722753e+09 | 1.26706772e+09 -1.33192834e+09 1.62722753e+09 23 -4.33503061e+08 1.05123644e+09 7.91240073e+08 | -4.33503061e+08 1.05123644e+09 7.91240073e+08 24 -7.04834952e+08 -1.31920949e+09 -1.23486015e+09 | -7.04834952e+08 -1.31920949e+09 -1.23486015e+09 25 -1.28729705e+08 1.59990139e+09 -1.18360745e+09 | -1.28729705e+08 1.59990139e+09 -1.18360745e+09 26 1.26706772e+09 -1.33192834e+09 1.62722753e+09 | 1.26706772e+09 -1.33192834e+09 1.62722753e+09 27 -4.33503061e+08 1.05123644e+09 7.91240073e+08 | -4.33503061e+08 1.05123644e+09 7.91240073e+08 28 -7.04834952e+08 -1.31920949e+09 -1.23486015e+09 | -7.04834952e+08 -1.31920949e+09 -1.23486015e+09 29 -1.28729705e+08 1.59990139e+09 -1.18360745e+09 | -1.28729705e+08 1.59990139e+09 -1.18360745e+09 30 1.26706772e+09 -1.33192834e+09 1.62722753e+09 | 1.26706772e+09 -1.33192834e+09 1.62722753e+09 31 -4.33503061e+08 1.05123644e+09 7.91240073e+08 | -4.33503061e+08 1.05123644e+09 7.91240073e+08 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pa, PBC = TTF (Configuration in file "config-Pa-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 233734.499322 2^p V(r_1,...,r_N) = 233734.499322 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.59457532e+04 3.02310792e+04 -3.98776272e+04 | 2.59457532e+04 3.02310792e+04 -3.98776272e+04 1 -1.46670324e+04 -8.42125970e+04 -8.68047603e+04 | -1.46670324e+04 -8.42125970e+04 -8.68047603e+04 2 4.23010334e+04 1.74573291e+04 8.47134719e+04 | 4.23010334e+04 1.74573291e+04 8.47134719e+04 3 -5.35797542e+04 3.65241886e+04 4.19689156e+04 | -5.35797542e+04 3.65241886e+04 4.19689156e+04 4 2.59457532e+04 3.02310792e+04 -3.98776272e+04 | 2.59457532e+04 3.02310792e+04 -3.98776272e+04 5 -1.46670324e+04 -8.42125970e+04 -8.68047603e+04 | -1.46670324e+04 -8.42125970e+04 -8.68047603e+04 6 4.23010334e+04 1.74573291e+04 8.47134719e+04 | 4.23010334e+04 1.74573291e+04 8.47134719e+04 7 -5.35797542e+04 3.65241886e+04 4.19689156e+04 | -5.35797542e+04 3.65241886e+04 4.19689156e+04 8 2.59457532e+04 3.02310792e+04 -3.98776272e+04 | 2.59457532e+04 3.02310792e+04 -3.98776272e+04 9 -1.46670324e+04 -8.42125970e+04 -8.68047603e+04 | -1.46670324e+04 -8.42125970e+04 -8.68047603e+04 10 4.23010334e+04 1.74573291e+04 8.47134719e+04 | 4.23010334e+04 1.74573291e+04 8.47134719e+04 11 -5.35797542e+04 3.65241886e+04 4.19689156e+04 | -5.35797542e+04 3.65241886e+04 4.19689156e+04 12 2.59457532e+04 3.02310792e+04 -3.98776272e+04 | 2.59457532e+04 3.02310792e+04 -3.98776272e+04 13 -1.46670324e+04 -8.42125970e+04 -8.68047603e+04 | -1.46670324e+04 -8.42125970e+04 -8.68047603e+04 14 4.23010334e+04 1.74573291e+04 8.47134719e+04 | 4.23010334e+04 1.74573291e+04 8.47134719e+04 15 -5.35797542e+04 3.65241886e+04 4.19689156e+04 | -5.35797542e+04 3.65241886e+04 4.19689156e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pa, PBC = TFT (Configuration in file "config-Pa-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 532027.111258 2^p V(r_1,...,r_N) = 532027.111258 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.12261937e+05 -6.52756005e+04 -2.00121604e+05 | -2.12261937e+05 -6.52756005e+04 -2.00121604e+05 1 -1.68302276e+05 1.46709737e+05 -3.16791029e+05 | -1.68302276e+05 1.46709737e+05 -3.16791029e+05 2 1.75113038e+05 -1.65452313e+05 3.09575234e+05 | 1.75113038e+05 -1.65452313e+05 3.09575234e+05 3 2.05451175e+05 8.40181765e+04 2.07337399e+05 | 2.05451175e+05 8.40181765e+04 2.07337399e+05 4 -2.12261937e+05 -6.52756005e+04 -2.00121604e+05 | -2.12261937e+05 -6.52756005e+04 -2.00121604e+05 5 -1.68302276e+05 1.46709737e+05 -3.16791029e+05 | -1.68302276e+05 1.46709737e+05 -3.16791029e+05 6 1.75113038e+05 -1.65452313e+05 3.09575234e+05 | 1.75113038e+05 -1.65452313e+05 3.09575234e+05 7 2.05451175e+05 8.40181765e+04 2.07337399e+05 | 2.05451175e+05 8.40181765e+04 2.07337399e+05 8 -2.12261937e+05 -6.52756005e+04 -2.00121604e+05 | -2.12261937e+05 -6.52756005e+04 -2.00121604e+05 9 -1.68302276e+05 1.46709737e+05 -3.16791029e+05 | -1.68302276e+05 1.46709737e+05 -3.16791029e+05 10 1.75113038e+05 -1.65452313e+05 3.09575234e+05 | 1.75113038e+05 -1.65452313e+05 3.09575234e+05 11 2.05451175e+05 8.40181765e+04 2.07337399e+05 | 2.05451175e+05 8.40181765e+04 2.07337399e+05 12 -2.12261937e+05 -6.52756005e+04 -2.00121604e+05 | -2.12261937e+05 -6.52756005e+04 -2.00121604e+05 13 -1.68302276e+05 1.46709737e+05 -3.16791029e+05 | -1.68302276e+05 1.46709737e+05 -3.16791029e+05 14 1.75113038e+05 -1.65452313e+05 3.09575234e+05 | 1.75113038e+05 -1.65452313e+05 3.09575234e+05 15 2.05451175e+05 8.40181765e+04 2.07337399e+05 | 2.05451175e+05 8.40181765e+04 2.07337399e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pa, PBC = TFF (Configuration in file "config-Pa-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 238331.679093 2^p V(r_1,...,r_N) = 238331.679093 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.28128424e+05 -3.34569888e+05 -1.71142544e+05 | -3.28128424e+05 -3.34569888e+05 -1.71142544e+05 1 3.26341831e+05 3.16061750e+05 -1.32013801e+05 | 3.26341831e+05 3.16061750e+05 -1.32013801e+05 2 1.12955033e+05 -4.43917788e+04 1.64968194e+05 | 1.12955033e+05 -4.43917788e+04 1.64968194e+05 3 -1.11168440e+05 6.28999170e+04 1.38188151e+05 | -1.11168440e+05 6.28999170e+04 1.38188151e+05 4 -3.28128424e+05 -3.34569888e+05 -1.71142544e+05 | -3.28128424e+05 -3.34569888e+05 -1.71142544e+05 5 3.26341831e+05 3.16061750e+05 -1.32013801e+05 | 3.26341831e+05 3.16061750e+05 -1.32013801e+05 6 1.12955033e+05 -4.43917788e+04 1.64968194e+05 | 1.12955033e+05 -4.43917788e+04 1.64968194e+05 7 -1.11168440e+05 6.28999170e+04 1.38188151e+05 | -1.11168440e+05 6.28999170e+04 1.38188151e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pa, PBC = FTT (Configuration in file "config-Pa-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 264116.916992 2^p V(r_1,...,r_N) = 264116.916992 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.81842728e+04 -4.32716123e+04 -4.77097262e+04 | -4.81842728e+04 -4.32716123e+04 -4.77097262e+04 1 5.39620126e+04 1.21511289e+05 1.25587169e+04 | 5.39620126e+04 1.21511289e+05 1.25587169e+04 2 3.39010711e+04 -1.23742063e+05 -2.40159077e+04 | 3.39010711e+04 -1.23742063e+05 -2.40159077e+04 3 -3.96788109e+04 4.55023863e+04 5.91669169e+04 | -3.96788109e+04 4.55023863e+04 5.91669169e+04 4 -4.81842728e+04 -4.32716123e+04 -4.77097262e+04 | -4.81842728e+04 -4.32716123e+04 -4.77097262e+04 5 5.39620126e+04 1.21511289e+05 1.25587169e+04 | 5.39620126e+04 1.21511289e+05 1.25587169e+04 6 3.39010711e+04 -1.23742063e+05 -2.40159077e+04 | 3.39010711e+04 -1.23742063e+05 -2.40159077e+04 7 -3.96788109e+04 4.55023863e+04 5.91669169e+04 | -3.96788109e+04 4.55023863e+04 5.91669169e+04 8 -4.81842728e+04 -4.32716123e+04 -4.77097262e+04 | -4.81842728e+04 -4.32716123e+04 -4.77097262e+04 9 5.39620126e+04 1.21511289e+05 1.25587169e+04 | 5.39620126e+04 1.21511289e+05 1.25587169e+04 10 3.39010711e+04 -1.23742063e+05 -2.40159077e+04 | 3.39010711e+04 -1.23742063e+05 -2.40159077e+04 11 -3.96788109e+04 4.55023863e+04 5.91669169e+04 | -3.96788109e+04 4.55023863e+04 5.91669169e+04 12 -4.81842728e+04 -4.32716123e+04 -4.77097262e+04 | -4.81842728e+04 -4.32716123e+04 -4.77097262e+04 13 5.39620126e+04 1.21511289e+05 1.25587169e+04 | 5.39620126e+04 1.21511289e+05 1.25587169e+04 14 3.39010711e+04 -1.23742063e+05 -2.40159077e+04 | 3.39010711e+04 -1.23742063e+05 -2.40159077e+04 15 -3.96788109e+04 4.55023863e+04 5.91669169e+04 | -3.96788109e+04 4.55023863e+04 5.91669169e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pa, PBC = FTF (Configuration in file "config-Pa-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 69107.1335423 2^p V(r_1,...,r_N) = 69107.1335423 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.42780178e+04 -4.42076853e+04 -5.79721165e+04 | -1.42780178e+04 -4.42076853e+04 -5.79721165e+04 1 5.35645970e+04 1.75926853e+04 -4.49943618e+04 | 5.35645970e+04 1.75926853e+04 -4.49943618e+04 2 3.46805640e+04 -4.00441149e+04 3.69521545e+04 | 3.46805640e+04 -4.00441149e+04 3.69521545e+04 3 -7.39671432e+04 6.66591149e+04 6.60143238e+04 | -7.39671432e+04 6.66591149e+04 6.60143238e+04 4 -1.42780178e+04 -4.42076853e+04 -5.79721165e+04 | -1.42780178e+04 -4.42076853e+04 -5.79721165e+04 5 5.35645970e+04 1.75926853e+04 -4.49943618e+04 | 5.35645970e+04 1.75926853e+04 -4.49943618e+04 6 3.46805640e+04 -4.00441149e+04 3.69521545e+04 | 3.46805640e+04 -4.00441149e+04 3.69521545e+04 7 -7.39671432e+04 6.66591149e+04 6.60143238e+04 | -7.39671432e+04 6.66591149e+04 6.60143238e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pa, PBC = FFT (Configuration in file "config-Pa-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18433.4714031 2^p V(r_1,...,r_N) = 18433.4714031 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.77053566e+03 -2.14936122e+04 -1.11015949e+04 | -4.77053566e+03 -2.14936122e+04 -1.11015949e+04 1 7.38326193e+03 1.05070809e+04 -2.02896584e+03 | 7.38326193e+03 1.05070809e+04 -2.02896584e+03 2 3.28637719e+03 -9.54413337e+03 -4.32682352e+02 | 3.28637719e+03 -9.54413337e+03 -4.32682352e+02 3 -5.89910346e+03 2.05306647e+04 1.35632431e+04 | -5.89910346e+03 2.05306647e+04 1.35632431e+04 4 -4.77053566e+03 -2.14936122e+04 -1.11015949e+04 | -4.77053566e+03 -2.14936122e+04 -1.11015949e+04 5 7.38326193e+03 1.05070809e+04 -2.02896584e+03 | 7.38326193e+03 1.05070809e+04 -2.02896584e+03 6 3.28637719e+03 -9.54413337e+03 -4.32682352e+02 | 3.28637719e+03 -9.54413337e+03 -4.32682352e+02 7 -5.89910346e+03 2.05306647e+04 1.35632431e+04 | -5.89910346e+03 2.05306647e+04 1.35632431e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TTT (Configuration in file "config-Pb-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 330492054.656 2^p V(r_1,...,r_N) = 330492054.656 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.61480449e+08 -4.39068677e+08 -1.97521894e+08 | -3.61480449e+08 -4.39068677e+08 -1.97521894e+08 1 3.59685017e+08 4.47808604e+08 1.83600232e+08 | 3.59685017e+08 4.47808604e+08 1.83600232e+08 2 8.14239195e+07 -4.64671136e+07 -1.04423849e+07 | 8.14239195e+07 -4.64671136e+07 -1.04423849e+07 3 -7.96284875e+07 3.77271859e+07 2.43640464e+07 | -7.96284875e+07 3.77271859e+07 2.43640464e+07 4 -3.61480449e+08 -4.39068677e+08 -1.97521894e+08 | -3.61480449e+08 -4.39068677e+08 -1.97521894e+08 5 3.59685017e+08 4.47808604e+08 1.83600232e+08 | 3.59685017e+08 4.47808604e+08 1.83600232e+08 6 8.14239195e+07 -4.64671136e+07 -1.04423849e+07 | 8.14239195e+07 -4.64671136e+07 -1.04423849e+07 7 -7.96284875e+07 3.77271859e+07 2.43640464e+07 | -7.96284875e+07 3.77271859e+07 2.43640464e+07 8 -3.61480449e+08 -4.39068677e+08 -1.97521894e+08 | -3.61480449e+08 -4.39068677e+08 -1.97521894e+08 9 3.59685017e+08 4.47808604e+08 1.83600232e+08 | 3.59685017e+08 4.47808604e+08 1.83600232e+08 10 8.14239195e+07 -4.64671136e+07 -1.04423849e+07 | 8.14239195e+07 -4.64671136e+07 -1.04423849e+07 11 -7.96284875e+07 3.77271859e+07 2.43640464e+07 | -7.96284875e+07 3.77271859e+07 2.43640464e+07 12 -3.61480449e+08 -4.39068677e+08 -1.97521894e+08 | -3.61480449e+08 -4.39068677e+08 -1.97521894e+08 13 3.59685017e+08 4.47808604e+08 1.83600232e+08 | 3.59685017e+08 4.47808604e+08 1.83600232e+08 14 8.14239195e+07 -4.64671136e+07 -1.04423849e+07 | 8.14239195e+07 -4.64671136e+07 -1.04423849e+07 15 -7.96284875e+07 3.77271859e+07 2.43640464e+07 | -7.96284875e+07 3.77271859e+07 2.43640464e+07 16 -3.61480449e+08 -4.39068677e+08 -1.97521894e+08 | -3.61480449e+08 -4.39068677e+08 -1.97521894e+08 17 3.59685017e+08 4.47808604e+08 1.83600232e+08 | 3.59685017e+08 4.47808604e+08 1.83600232e+08 18 8.14239195e+07 -4.64671136e+07 -1.04423849e+07 | 8.14239195e+07 -4.64671136e+07 -1.04423849e+07 19 -7.96284875e+07 3.77271859e+07 2.43640464e+07 | -7.96284875e+07 3.77271859e+07 2.43640464e+07 20 -3.61480449e+08 -4.39068677e+08 -1.97521894e+08 | -3.61480449e+08 -4.39068677e+08 -1.97521894e+08 21 3.59685017e+08 4.47808604e+08 1.83600232e+08 | 3.59685017e+08 4.47808604e+08 1.83600232e+08 22 8.14239195e+07 -4.64671136e+07 -1.04423849e+07 | 8.14239195e+07 -4.64671136e+07 -1.04423849e+07 23 -7.96284875e+07 3.77271859e+07 2.43640464e+07 | -7.96284875e+07 3.77271859e+07 2.43640464e+07 24 -3.61480449e+08 -4.39068677e+08 -1.97521894e+08 | -3.61480449e+08 -4.39068677e+08 -1.97521894e+08 25 3.59685017e+08 4.47808604e+08 1.83600232e+08 | 3.59685017e+08 4.47808604e+08 1.83600232e+08 26 8.14239195e+07 -4.64671136e+07 -1.04423849e+07 | 8.14239195e+07 -4.64671136e+07 -1.04423849e+07 27 -7.96284875e+07 3.77271859e+07 2.43640464e+07 | -7.96284875e+07 3.77271859e+07 2.43640464e+07 28 -3.61480449e+08 -4.39068677e+08 -1.97521894e+08 | -3.61480449e+08 -4.39068677e+08 -1.97521894e+08 29 3.59685017e+08 4.47808604e+08 1.83600232e+08 | 3.59685017e+08 4.47808604e+08 1.83600232e+08 30 8.14239195e+07 -4.64671136e+07 -1.04423849e+07 | 8.14239195e+07 -4.64671136e+07 -1.04423849e+07 31 -7.96284875e+07 3.77271859e+07 2.43640464e+07 | -7.96284875e+07 3.77271859e+07 2.43640464e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TTF (Configuration in file "config-Pb-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19415.3462305 2^p V(r_1,...,r_N) = 19415.3462305 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.36398175e+03 7.48994892e+03 -2.84810255e+03 | 9.36398175e+03 7.48994892e+03 -2.84810255e+03 1 -6.75072286e+03 6.27123500e+03 -1.30768158e+04 | -6.75072286e+03 6.27123500e+03 -1.30768158e+04 2 -2.79328981e+03 -1.45652389e+04 1.43451337e+04 | -2.79328981e+03 -1.45652389e+04 1.43451337e+04 3 1.80030920e+02 8.04055010e+02 1.57978469e+03 | 1.80030920e+02 8.04055010e+02 1.57978469e+03 4 9.36398175e+03 7.48994892e+03 -2.84810255e+03 | 9.36398175e+03 7.48994892e+03 -2.84810255e+03 5 -6.75072286e+03 6.27123500e+03 -1.30768158e+04 | -6.75072286e+03 6.27123500e+03 -1.30768158e+04 6 -2.79328981e+03 -1.45652389e+04 1.43451337e+04 | -2.79328981e+03 -1.45652389e+04 1.43451337e+04 7 1.80030920e+02 8.04055010e+02 1.57978469e+03 | 1.80030920e+02 8.04055010e+02 1.57978469e+03 8 9.36398175e+03 7.48994892e+03 -2.84810255e+03 | 9.36398175e+03 7.48994892e+03 -2.84810255e+03 9 -6.75072286e+03 6.27123500e+03 -1.30768158e+04 | -6.75072286e+03 6.27123500e+03 -1.30768158e+04 10 -2.79328981e+03 -1.45652389e+04 1.43451337e+04 | -2.79328981e+03 -1.45652389e+04 1.43451337e+04 11 1.80030920e+02 8.04055010e+02 1.57978469e+03 | 1.80030920e+02 8.04055010e+02 1.57978469e+03 12 9.36398175e+03 7.48994892e+03 -2.84810255e+03 | 9.36398175e+03 7.48994892e+03 -2.84810255e+03 13 -6.75072286e+03 6.27123500e+03 -1.30768158e+04 | -6.75072286e+03 6.27123500e+03 -1.30768158e+04 14 -2.79328981e+03 -1.45652389e+04 1.43451337e+04 | -2.79328981e+03 -1.45652389e+04 1.43451337e+04 15 1.80030920e+02 8.04055010e+02 1.57978469e+03 | 1.80030920e+02 8.04055010e+02 1.57978469e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TFT (Configuration in file "config-Pb-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7215.44206066 2^p V(r_1,...,r_N) = 7215.44206066 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.80152514e+02 -5.06680736e+02 -7.63590665e+02 | -8.80152514e+02 -5.06680736e+02 -7.63590665e+02 1 -2.41274259e+03 1.18932665e+03 2.49599028e+03 | -2.41274259e+03 1.18932665e+03 2.49599028e+03 2 -3.23675112e+03 -4.75817769e+03 3.27362531e+02 | -3.23675112e+03 -4.75817769e+03 3.27362531e+02 3 6.52964622e+03 4.07553178e+03 -2.05976215e+03 | 6.52964622e+03 4.07553178e+03 -2.05976215e+03 4 -8.80152514e+02 -5.06680736e+02 -7.63590665e+02 | -8.80152514e+02 -5.06680736e+02 -7.63590665e+02 5 -2.41274259e+03 1.18932665e+03 2.49599028e+03 | -2.41274259e+03 1.18932665e+03 2.49599028e+03 6 -3.23675112e+03 -4.75817769e+03 3.27362531e+02 | -3.23675112e+03 -4.75817769e+03 3.27362531e+02 7 6.52964622e+03 4.07553178e+03 -2.05976215e+03 | 6.52964622e+03 4.07553178e+03 -2.05976215e+03 8 -8.80152514e+02 -5.06680736e+02 -7.63590665e+02 | -8.80152514e+02 -5.06680736e+02 -7.63590665e+02 9 -2.41274259e+03 1.18932665e+03 2.49599028e+03 | -2.41274259e+03 1.18932665e+03 2.49599028e+03 10 -3.23675112e+03 -4.75817769e+03 3.27362531e+02 | -3.23675112e+03 -4.75817769e+03 3.27362531e+02 11 6.52964622e+03 4.07553178e+03 -2.05976215e+03 | 6.52964622e+03 4.07553178e+03 -2.05976215e+03 12 -8.80152514e+02 -5.06680736e+02 -7.63590665e+02 | -8.80152514e+02 -5.06680736e+02 -7.63590665e+02 13 -2.41274259e+03 1.18932665e+03 2.49599028e+03 | -2.41274259e+03 1.18932665e+03 2.49599028e+03 14 -3.23675112e+03 -4.75817769e+03 3.27362531e+02 | -3.23675112e+03 -4.75817769e+03 3.27362531e+02 15 6.52964622e+03 4.07553178e+03 -2.05976215e+03 | 6.52964622e+03 4.07553178e+03 -2.05976215e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TFF (Configuration in file "config-Pb-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1273.59588025 2^p V(r_1,...,r_N) = 1273.59588025 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.96144421e+02 -2.14147150e+03 -1.15677456e+03 | -9.96144421e+02 -2.14147150e+03 -1.15677456e+03 1 9.67561732e+02 1.16372400e+03 -5.49323747e+02 | 9.67561732e+02 1.16372400e+03 -5.49323747e+02 2 1.68802907e+02 -4.30585208e+02 5.66589626e+02 | 1.68802907e+02 -4.30585208e+02 5.66589626e+02 3 -1.40220218e+02 1.40833270e+03 1.13950868e+03 | -1.40220218e+02 1.40833270e+03 1.13950868e+03 4 -9.96144421e+02 -2.14147150e+03 -1.15677456e+03 | -9.96144421e+02 -2.14147150e+03 -1.15677456e+03 5 9.67561732e+02 1.16372400e+03 -5.49323747e+02 | 9.67561732e+02 1.16372400e+03 -5.49323747e+02 6 1.68802907e+02 -4.30585208e+02 5.66589626e+02 | 1.68802907e+02 -4.30585208e+02 5.66589626e+02 7 -1.40220218e+02 1.40833270e+03 1.13950868e+03 | -1.40220218e+02 1.40833270e+03 1.13950868e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = FTT (Configuration in file "config-Pb-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2753.80321741 2^p V(r_1,...,r_N) = 2753.80321741 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.49244128e+02 -7.28792193e+02 1.24497449e+03 | -3.49244128e+02 -7.28792193e+02 1.24497449e+03 1 3.78633423e+02 8.47576138e+02 7.68789237e+02 | 3.78633423e+02 8.47576138e+02 7.68789237e+02 2 7.94064764e+02 -1.17271165e+03 -9.68058404e+02 | 7.94064764e+02 -1.17271165e+03 -9.68058404e+02 3 -8.23454059e+02 1.05392771e+03 -1.04570532e+03 | -8.23454059e+02 1.05392771e+03 -1.04570532e+03 4 -3.49244128e+02 -7.28792193e+02 1.24497449e+03 | -3.49244128e+02 -7.28792193e+02 1.24497449e+03 5 3.78633423e+02 8.47576138e+02 7.68789237e+02 | 3.78633423e+02 8.47576138e+02 7.68789237e+02 6 7.94064764e+02 -1.17271165e+03 -9.68058404e+02 | 7.94064764e+02 -1.17271165e+03 -9.68058404e+02 7 -8.23454059e+02 1.05392771e+03 -1.04570532e+03 | -8.23454059e+02 1.05392771e+03 -1.04570532e+03 8 -3.49244128e+02 -7.28792193e+02 1.24497449e+03 | -3.49244128e+02 -7.28792193e+02 1.24497449e+03 9 3.78633423e+02 8.47576138e+02 7.68789237e+02 | 3.78633423e+02 8.47576138e+02 7.68789237e+02 10 7.94064764e+02 -1.17271165e+03 -9.68058404e+02 | 7.94064764e+02 -1.17271165e+03 -9.68058404e+02 11 -8.23454059e+02 1.05392771e+03 -1.04570532e+03 | -8.23454059e+02 1.05392771e+03 -1.04570532e+03 12 -3.49244128e+02 -7.28792193e+02 1.24497449e+03 | -3.49244128e+02 -7.28792193e+02 1.24497449e+03 13 3.78633423e+02 8.47576138e+02 7.68789237e+02 | 3.78633423e+02 8.47576138e+02 7.68789237e+02 14 7.94064764e+02 -1.17271165e+03 -9.68058404e+02 | 7.94064764e+02 -1.17271165e+03 -9.68058404e+02 15 -8.23454059e+02 1.05392771e+03 -1.04570532e+03 | -8.23454059e+02 1.05392771e+03 -1.04570532e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = FTF (Configuration in file "config-Pb-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2700.07858388 2^p V(r_1,...,r_N) = 2700.07858388 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.43040114e+03 -3.00845044e+02 -1.80850102e+03 | -1.43040114e+03 -3.00845044e+02 -1.80850102e+03 1 4.48528152e+03 -3.29615417e+02 -2.91523283e+03 | 4.48528152e+03 -3.29615417e+02 -2.91523283e+03 2 4.26734978e+02 -8.92516608e+01 4.10736665e+02 | 4.26734978e+02 -8.92516608e+01 4.10736665e+02 3 -3.48161535e+03 7.19712122e+02 4.31299718e+03 | -3.48161535e+03 7.19712122e+02 4.31299718e+03 4 -1.43040114e+03 -3.00845044e+02 -1.80850102e+03 | -1.43040114e+03 -3.00845044e+02 -1.80850102e+03 5 4.48528152e+03 -3.29615417e+02 -2.91523283e+03 | 4.48528152e+03 -3.29615417e+02 -2.91523283e+03 6 4.26734978e+02 -8.92516608e+01 4.10736665e+02 | 4.26734978e+02 -8.92516608e+01 4.10736665e+02 7 -3.48161535e+03 7.19712122e+02 4.31299718e+03 | -3.48161535e+03 7.19712122e+02 4.31299718e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = FFT (Configuration in file "config-Pb-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 499.020652033 2^p V(r_1,...,r_N) = 499.020652033 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.80268476e+01 -9.07703705e+01 1.10096396e+00 | -8.80268476e+01 -9.07703705e+01 1.10096396e+00 1 1.30047449e+02 8.20562490e+02 -1.58794332e+02 | 1.30047449e+02 8.20562490e+02 -1.58794332e+02 2 1.76837761e+02 -8.52157681e+02 2.95195816e+02 | 1.76837761e+02 -8.52157681e+02 2.95195816e+02 3 -2.18858363e+02 1.22365561e+02 -1.37502448e+02 | -2.18858363e+02 1.22365561e+02 -1.37502448e+02 4 -8.80268476e+01 -9.07703705e+01 1.10096396e+00 | -8.80268476e+01 -9.07703705e+01 1.10096396e+00 5 1.30047449e+02 8.20562490e+02 -1.58794332e+02 | 1.30047449e+02 8.20562490e+02 -1.58794332e+02 6 1.76837761e+02 -8.52157681e+02 2.95195816e+02 | 1.76837761e+02 -8.52157681e+02 2.95195816e+02 7 -2.18858363e+02 1.22365561e+02 -1.37502448e+02 | -2.18858363e+02 1.22365561e+02 -1.37502448e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTT (Configuration in file "config-Pd-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 200492090.673 2^p V(r_1,...,r_N) = 200492090.673 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.23674621e+06 -1.82126270e+08 -2.37563272e+08 | 4.23674621e+06 -1.82126270e+08 -2.37563272e+08 1 5.02994465e+07 2.98644900e+07 -2.92728808e+07 | 5.02994465e+07 2.98644900e+07 -2.92728808e+07 2 3.55550344e+07 -1.88203203e+07 2.84490843e+07 | 3.55550344e+07 -1.88203203e+07 2.84490843e+07 3 -9.00912270e+07 1.71082100e+08 2.38387068e+08 | -9.00912270e+07 1.71082100e+08 2.38387068e+08 4 4.23674621e+06 -1.82126270e+08 -2.37563272e+08 | 4.23674621e+06 -1.82126270e+08 -2.37563272e+08 5 5.02994465e+07 2.98644900e+07 -2.92728808e+07 | 5.02994465e+07 2.98644900e+07 -2.92728808e+07 6 3.55550344e+07 -1.88203203e+07 2.84490843e+07 | 3.55550344e+07 -1.88203203e+07 2.84490843e+07 7 -9.00912270e+07 1.71082100e+08 2.38387068e+08 | -9.00912270e+07 1.71082100e+08 2.38387068e+08 8 4.23674621e+06 -1.82126270e+08 -2.37563272e+08 | 4.23674621e+06 -1.82126270e+08 -2.37563272e+08 9 5.02994465e+07 2.98644900e+07 -2.92728808e+07 | 5.02994465e+07 2.98644900e+07 -2.92728808e+07 10 3.55550344e+07 -1.88203203e+07 2.84490843e+07 | 3.55550344e+07 -1.88203203e+07 2.84490843e+07 11 -9.00912270e+07 1.71082100e+08 2.38387068e+08 | -9.00912270e+07 1.71082100e+08 2.38387068e+08 12 4.23674621e+06 -1.82126270e+08 -2.37563272e+08 | 4.23674621e+06 -1.82126270e+08 -2.37563272e+08 13 5.02994465e+07 2.98644900e+07 -2.92728808e+07 | 5.02994465e+07 2.98644900e+07 -2.92728808e+07 14 3.55550344e+07 -1.88203203e+07 2.84490843e+07 | 3.55550344e+07 -1.88203203e+07 2.84490843e+07 15 -9.00912270e+07 1.71082100e+08 2.38387068e+08 | -9.00912270e+07 1.71082100e+08 2.38387068e+08 16 4.23674621e+06 -1.82126270e+08 -2.37563272e+08 | 4.23674621e+06 -1.82126270e+08 -2.37563272e+08 17 5.02994465e+07 2.98644900e+07 -2.92728808e+07 | 5.02994465e+07 2.98644900e+07 -2.92728808e+07 18 3.55550344e+07 -1.88203203e+07 2.84490843e+07 | 3.55550344e+07 -1.88203203e+07 2.84490843e+07 19 -9.00912270e+07 1.71082100e+08 2.38387068e+08 | -9.00912270e+07 1.71082100e+08 2.38387068e+08 20 4.23674621e+06 -1.82126270e+08 -2.37563272e+08 | 4.23674621e+06 -1.82126270e+08 -2.37563272e+08 21 5.02994465e+07 2.98644900e+07 -2.92728808e+07 | 5.02994465e+07 2.98644900e+07 -2.92728808e+07 22 3.55550344e+07 -1.88203203e+07 2.84490843e+07 | 3.55550344e+07 -1.88203203e+07 2.84490843e+07 23 -9.00912270e+07 1.71082100e+08 2.38387068e+08 | -9.00912270e+07 1.71082100e+08 2.38387068e+08 24 4.23674621e+06 -1.82126270e+08 -2.37563272e+08 | 4.23674621e+06 -1.82126270e+08 -2.37563272e+08 25 5.02994465e+07 2.98644900e+07 -2.92728808e+07 | 5.02994465e+07 2.98644900e+07 -2.92728808e+07 26 3.55550344e+07 -1.88203203e+07 2.84490843e+07 | 3.55550344e+07 -1.88203203e+07 2.84490843e+07 27 -9.00912270e+07 1.71082100e+08 2.38387068e+08 | -9.00912270e+07 1.71082100e+08 2.38387068e+08 28 4.23674621e+06 -1.82126270e+08 -2.37563272e+08 | 4.23674621e+06 -1.82126270e+08 -2.37563272e+08 29 5.02994465e+07 2.98644900e+07 -2.92728808e+07 | 5.02994465e+07 2.98644900e+07 -2.92728808e+07 30 3.55550344e+07 -1.88203203e+07 2.84490843e+07 | 3.55550344e+07 -1.88203203e+07 2.84490843e+07 31 -9.00912270e+07 1.71082100e+08 2.38387068e+08 | -9.00912270e+07 1.71082100e+08 2.38387068e+08 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTF (Configuration in file "config-Pd-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2708.77436985 2^p V(r_1,...,r_N) = 2708.77436985 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.53994036e+03 5.38395020e+02 -1.67200121e+03 | -1.53994036e+03 5.38395020e+02 -1.67200121e+03 1 3.23659423e+02 -2.90019387e+02 -4.13311673e+02 | 3.23659423e+02 -2.90019387e+02 -4.13311673e+02 2 7.67023166e+02 5.99034883e+02 1.52723737e+03 | 7.67023166e+02 5.99034883e+02 1.52723737e+03 3 4.49257766e+02 -8.47410516e+02 5.58075518e+02 | 4.49257766e+02 -8.47410516e+02 5.58075518e+02 4 -1.53994036e+03 5.38395020e+02 -1.67200121e+03 | -1.53994036e+03 5.38395020e+02 -1.67200121e+03 5 3.23659423e+02 -2.90019387e+02 -4.13311673e+02 | 3.23659423e+02 -2.90019387e+02 -4.13311673e+02 6 7.67023166e+02 5.99034883e+02 1.52723737e+03 | 7.67023166e+02 5.99034883e+02 1.52723737e+03 7 4.49257766e+02 -8.47410516e+02 5.58075518e+02 | 4.49257766e+02 -8.47410516e+02 5.58075518e+02 8 -1.53994036e+03 5.38395020e+02 -1.67200121e+03 | -1.53994036e+03 5.38395020e+02 -1.67200121e+03 9 3.23659423e+02 -2.90019387e+02 -4.13311673e+02 | 3.23659423e+02 -2.90019387e+02 -4.13311673e+02 10 7.67023166e+02 5.99034883e+02 1.52723737e+03 | 7.67023166e+02 5.99034883e+02 1.52723737e+03 11 4.49257766e+02 -8.47410516e+02 5.58075518e+02 | 4.49257766e+02 -8.47410516e+02 5.58075518e+02 12 -1.53994036e+03 5.38395020e+02 -1.67200121e+03 | -1.53994036e+03 5.38395020e+02 -1.67200121e+03 13 3.23659423e+02 -2.90019387e+02 -4.13311673e+02 | 3.23659423e+02 -2.90019387e+02 -4.13311673e+02 14 7.67023166e+02 5.99034883e+02 1.52723737e+03 | 7.67023166e+02 5.99034883e+02 1.52723737e+03 15 4.49257766e+02 -8.47410516e+02 5.58075518e+02 | 4.49257766e+02 -8.47410516e+02 5.58075518e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFT (Configuration in file "config-Pd-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2114.28583842 2^p V(r_1,...,r_N) = 2114.28583842 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.11306382e+02 -4.63340225e+02 6.71622542e+02 | -9.11306382e+02 -4.63340225e+02 6.71622542e+02 1 1.20959174e+02 2.21482759e+02 2.06839130e+02 | 1.20959174e+02 2.21482759e+02 2.06839130e+02 2 1.81271964e+03 -8.84179740e+02 -6.53820127e+02 | 1.81271964e+03 -8.84179740e+02 -6.53820127e+02 3 -1.02237243e+03 1.12603721e+03 -2.24641545e+02 | -1.02237243e+03 1.12603721e+03 -2.24641545e+02 4 -9.11306382e+02 -4.63340225e+02 6.71622542e+02 | -9.11306382e+02 -4.63340225e+02 6.71622542e+02 5 1.20959174e+02 2.21482759e+02 2.06839130e+02 | 1.20959174e+02 2.21482759e+02 2.06839130e+02 6 1.81271964e+03 -8.84179740e+02 -6.53820127e+02 | 1.81271964e+03 -8.84179740e+02 -6.53820127e+02 7 -1.02237243e+03 1.12603721e+03 -2.24641545e+02 | -1.02237243e+03 1.12603721e+03 -2.24641545e+02 8 -9.11306382e+02 -4.63340225e+02 6.71622542e+02 | -9.11306382e+02 -4.63340225e+02 6.71622542e+02 9 1.20959174e+02 2.21482759e+02 2.06839130e+02 | 1.20959174e+02 2.21482759e+02 2.06839130e+02 10 1.81271964e+03 -8.84179740e+02 -6.53820127e+02 | 1.81271964e+03 -8.84179740e+02 -6.53820127e+02 11 -1.02237243e+03 1.12603721e+03 -2.24641545e+02 | -1.02237243e+03 1.12603721e+03 -2.24641545e+02 12 -9.11306382e+02 -4.63340225e+02 6.71622542e+02 | -9.11306382e+02 -4.63340225e+02 6.71622542e+02 13 1.20959174e+02 2.21482759e+02 2.06839130e+02 | 1.20959174e+02 2.21482759e+02 2.06839130e+02 14 1.81271964e+03 -8.84179740e+02 -6.53820127e+02 | 1.81271964e+03 -8.84179740e+02 -6.53820127e+02 15 -1.02237243e+03 1.12603721e+03 -2.24641545e+02 | -1.02237243e+03 1.12603721e+03 -2.24641545e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFF (Configuration in file "config-Pd-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 608.10290082 2^p V(r_1,...,r_N) = 608.10290082 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.50626831e+02 -4.35930739e+02 -5.18635491e+02 | -4.50626831e+02 -4.35930739e+02 -5.18635491e+02 1 4.93538605e+02 4.15019030e+02 -5.19727576e+02 | 4.93538605e+02 4.15019030e+02 -5.19727576e+02 2 4.45073053e+02 -4.07791666e+02 4.82429725e+02 | 4.45073053e+02 -4.07791666e+02 4.82429725e+02 3 -4.87984827e+02 4.28703375e+02 5.55933342e+02 | -4.87984827e+02 4.28703375e+02 5.55933342e+02 4 -4.50626831e+02 -4.35930739e+02 -5.18635491e+02 | -4.50626831e+02 -4.35930739e+02 -5.18635491e+02 5 4.93538605e+02 4.15019030e+02 -5.19727576e+02 | 4.93538605e+02 4.15019030e+02 -5.19727576e+02 6 4.45073053e+02 -4.07791666e+02 4.82429725e+02 | 4.45073053e+02 -4.07791666e+02 4.82429725e+02 7 -4.87984827e+02 4.28703375e+02 5.55933342e+02 | -4.87984827e+02 4.28703375e+02 5.55933342e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTT (Configuration in file "config-Pd-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2963.19861889 2^p V(r_1,...,r_N) = 2963.19861889 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.87102765e+03 9.66976655e+02 -1.00521214e+03 | -1.87102765e+03 9.66976655e+02 -1.00521214e+03 1 1.08904047e+03 -1.83091553e+03 -1.13883991e+03 | 1.08904047e+03 -1.83091553e+03 -1.13883991e+03 2 1.05741710e+03 1.09529050e+03 1.98932173e+03 | 1.05741710e+03 1.09529050e+03 1.98932173e+03 3 -2.75429912e+02 -2.31351625e+02 1.54730329e+02 | -2.75429912e+02 -2.31351625e+02 1.54730329e+02 4 -1.87102765e+03 9.66976655e+02 -1.00521214e+03 | -1.87102765e+03 9.66976655e+02 -1.00521214e+03 5 1.08904047e+03 -1.83091553e+03 -1.13883991e+03 | 1.08904047e+03 -1.83091553e+03 -1.13883991e+03 6 1.05741710e+03 1.09529050e+03 1.98932173e+03 | 1.05741710e+03 1.09529050e+03 1.98932173e+03 7 -2.75429912e+02 -2.31351625e+02 1.54730329e+02 | -2.75429912e+02 -2.31351625e+02 1.54730329e+02 8 -1.87102765e+03 9.66976655e+02 -1.00521214e+03 | -1.87102765e+03 9.66976655e+02 -1.00521214e+03 9 1.08904047e+03 -1.83091553e+03 -1.13883991e+03 | 1.08904047e+03 -1.83091553e+03 -1.13883991e+03 10 1.05741710e+03 1.09529050e+03 1.98932173e+03 | 1.05741710e+03 1.09529050e+03 1.98932173e+03 11 -2.75429912e+02 -2.31351625e+02 1.54730329e+02 | -2.75429912e+02 -2.31351625e+02 1.54730329e+02 12 -1.87102765e+03 9.66976655e+02 -1.00521214e+03 | -1.87102765e+03 9.66976655e+02 -1.00521214e+03 13 1.08904047e+03 -1.83091553e+03 -1.13883991e+03 | 1.08904047e+03 -1.83091553e+03 -1.13883991e+03 14 1.05741710e+03 1.09529050e+03 1.98932173e+03 | 1.05741710e+03 1.09529050e+03 1.98932173e+03 15 -2.75429912e+02 -2.31351625e+02 1.54730329e+02 | -2.75429912e+02 -2.31351625e+02 1.54730329e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTF (Configuration in file "config-Pd-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 641.451783176 2^p V(r_1,...,r_N) = 641.451783176 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.86228198e+02 -4.87077753e+02 -6.97433534e+02 | -3.86228198e+02 -4.87077753e+02 -6.97433534e+02 1 2.62618273e+02 -2.47031214e+02 -5.78036028e+02 | 2.62618273e+02 -2.47031214e+02 -5.78036028e+02 2 4.43236470e+02 5.02761689e+02 6.35663508e+02 | 4.43236470e+02 5.02761689e+02 6.35663508e+02 3 -3.19626545e+02 2.31347277e+02 6.39806054e+02 | -3.19626545e+02 2.31347277e+02 6.39806054e+02 4 -3.86228198e+02 -4.87077753e+02 -6.97433534e+02 | -3.86228198e+02 -4.87077753e+02 -6.97433534e+02 5 2.62618273e+02 -2.47031214e+02 -5.78036028e+02 | 2.62618273e+02 -2.47031214e+02 -5.78036028e+02 6 4.43236470e+02 5.02761689e+02 6.35663508e+02 | 4.43236470e+02 5.02761689e+02 6.35663508e+02 7 -3.19626545e+02 2.31347277e+02 6.39806054e+02 | -3.19626545e+02 2.31347277e+02 6.39806054e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FFT (Configuration in file "config-Pd-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2216.34593468 2^p V(r_1,...,r_N) = 2216.34593468 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.08078614e+03 -1.80289340e+03 5.07872350e+02 | -1.08078614e+03 -1.80289340e+03 5.07872350e+02 1 1.06285948e+03 3.20125754e+03 -7.14628106e+02 | 1.06285948e+03 3.20125754e+03 -7.14628106e+02 2 7.66476155e+02 -2.39210760e+03 9.14068667e+02 | 7.66476155e+02 -2.39210760e+03 9.14068667e+02 3 -7.48549500e+02 9.93743465e+02 -7.07312912e+02 | -7.48549500e+02 9.93743465e+02 -7.07312912e+02 4 -1.08078614e+03 -1.80289340e+03 5.07872350e+02 | -1.08078614e+03 -1.80289340e+03 5.07872350e+02 5 1.06285948e+03 3.20125754e+03 -7.14628106e+02 | 1.06285948e+03 3.20125754e+03 -7.14628106e+02 6 7.66476155e+02 -2.39210760e+03 9.14068667e+02 | 7.66476155e+02 -2.39210760e+03 9.14068667e+02 7 -7.48549500e+02 9.93743465e+02 -7.07312912e+02 | -7.48549500e+02 9.93743465e+02 -7.07312912e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pm, PBC = TTT (Configuration in file "config-Pm-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5291331026.55 2^p V(r_1,...,r_N) = 5291331026.55 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.59465639e+09 -1.92607759e+09 -3.66290211e+09 | -3.59465639e+09 -1.92607759e+09 -3.66290211e+09 1 5.40617794e+08 1.51816172e+09 -9.92891039e+08 | 5.40617794e+08 1.51816172e+09 -9.92891039e+08 2 2.85919198e+09 -1.51887735e+09 1.29247880e+09 | 2.85919198e+09 -1.51887735e+09 1.29247880e+09 3 1.94846612e+08 1.92679322e+09 3.36331435e+09 | 1.94846612e+08 1.92679322e+09 3.36331435e+09 4 -3.59465639e+09 -1.92607759e+09 -3.66290211e+09 | -3.59465639e+09 -1.92607759e+09 -3.66290211e+09 5 5.40617794e+08 1.51816172e+09 -9.92891039e+08 | 5.40617794e+08 1.51816172e+09 -9.92891039e+08 6 2.85919198e+09 -1.51887735e+09 1.29247880e+09 | 2.85919198e+09 -1.51887735e+09 1.29247880e+09 7 1.94846612e+08 1.92679322e+09 3.36331435e+09 | 1.94846612e+08 1.92679322e+09 3.36331435e+09 8 -3.59465639e+09 -1.92607759e+09 -3.66290211e+09 | -3.59465639e+09 -1.92607759e+09 -3.66290211e+09 9 5.40617794e+08 1.51816172e+09 -9.92891039e+08 | 5.40617794e+08 1.51816172e+09 -9.92891039e+08 10 2.85919198e+09 -1.51887735e+09 1.29247880e+09 | 2.85919198e+09 -1.51887735e+09 1.29247880e+09 11 1.94846612e+08 1.92679322e+09 3.36331435e+09 | 1.94846612e+08 1.92679322e+09 3.36331435e+09 12 -3.59465639e+09 -1.92607759e+09 -3.66290211e+09 | -3.59465639e+09 -1.92607759e+09 -3.66290211e+09 13 5.40617794e+08 1.51816172e+09 -9.92891039e+08 | 5.40617794e+08 1.51816172e+09 -9.92891039e+08 14 2.85919198e+09 -1.51887735e+09 1.29247880e+09 | 2.85919198e+09 -1.51887735e+09 1.29247880e+09 15 1.94846612e+08 1.92679322e+09 3.36331435e+09 | 1.94846612e+08 1.92679322e+09 3.36331435e+09 16 -3.59465639e+09 -1.92607759e+09 -3.66290211e+09 | -3.59465639e+09 -1.92607759e+09 -3.66290211e+09 17 5.40617794e+08 1.51816172e+09 -9.92891039e+08 | 5.40617794e+08 1.51816172e+09 -9.92891039e+08 18 2.85919198e+09 -1.51887735e+09 1.29247880e+09 | 2.85919198e+09 -1.51887735e+09 1.29247880e+09 19 1.94846612e+08 1.92679322e+09 3.36331435e+09 | 1.94846612e+08 1.92679322e+09 3.36331435e+09 20 -3.59465639e+09 -1.92607759e+09 -3.66290211e+09 | -3.59465639e+09 -1.92607759e+09 -3.66290211e+09 21 5.40617794e+08 1.51816172e+09 -9.92891039e+08 | 5.40617794e+08 1.51816172e+09 -9.92891039e+08 22 2.85919198e+09 -1.51887735e+09 1.29247880e+09 | 2.85919198e+09 -1.51887735e+09 1.29247880e+09 23 1.94846612e+08 1.92679322e+09 3.36331435e+09 | 1.94846612e+08 1.92679322e+09 3.36331435e+09 24 -3.59465639e+09 -1.92607759e+09 -3.66290211e+09 | -3.59465639e+09 -1.92607759e+09 -3.66290211e+09 25 5.40617794e+08 1.51816172e+09 -9.92891039e+08 | 5.40617794e+08 1.51816172e+09 -9.92891039e+08 26 2.85919198e+09 -1.51887735e+09 1.29247880e+09 | 2.85919198e+09 -1.51887735e+09 1.29247880e+09 27 1.94846612e+08 1.92679322e+09 3.36331435e+09 | 1.94846612e+08 1.92679322e+09 3.36331435e+09 28 -3.59465639e+09 -1.92607759e+09 -3.66290211e+09 | -3.59465639e+09 -1.92607759e+09 -3.66290211e+09 29 5.40617794e+08 1.51816172e+09 -9.92891039e+08 | 5.40617794e+08 1.51816172e+09 -9.92891039e+08 30 2.85919198e+09 -1.51887735e+09 1.29247880e+09 | 2.85919198e+09 -1.51887735e+09 1.29247880e+09 31 1.94846612e+08 1.92679322e+09 3.36331435e+09 | 1.94846612e+08 1.92679322e+09 3.36331435e+09 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pm, PBC = TTF (Configuration in file "config-Pm-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 613822.679591 2^p V(r_1,...,r_N) = 613822.679591 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.85185978e+05 -4.25076833e+05 -1.87252702e+04 | -3.85185978e+05 -4.25076833e+05 -1.87252702e+04 1 3.74811657e+05 3.73014310e+05 -1.61274646e+05 | 3.74811657e+05 3.73014310e+05 -1.61274646e+05 2 -1.21486280e+04 -5.02256198e+04 7.21715569e+04 | -1.21486280e+04 -5.02256198e+04 7.21715569e+04 3 2.25229494e+04 1.02288143e+05 1.07828360e+05 | 2.25229494e+04 1.02288143e+05 1.07828360e+05 4 -3.85185978e+05 -4.25076833e+05 -1.87252702e+04 | -3.85185978e+05 -4.25076833e+05 -1.87252702e+04 5 3.74811657e+05 3.73014310e+05 -1.61274646e+05 | 3.74811657e+05 3.73014310e+05 -1.61274646e+05 6 -1.21486280e+04 -5.02256198e+04 7.21715569e+04 | -1.21486280e+04 -5.02256198e+04 7.21715569e+04 7 2.25229494e+04 1.02288143e+05 1.07828360e+05 | 2.25229494e+04 1.02288143e+05 1.07828360e+05 8 -3.85185978e+05 -4.25076833e+05 -1.87252702e+04 | -3.85185978e+05 -4.25076833e+05 -1.87252702e+04 9 3.74811657e+05 3.73014310e+05 -1.61274646e+05 | 3.74811657e+05 3.73014310e+05 -1.61274646e+05 10 -1.21486280e+04 -5.02256198e+04 7.21715569e+04 | -1.21486280e+04 -5.02256198e+04 7.21715569e+04 11 2.25229494e+04 1.02288143e+05 1.07828360e+05 | 2.25229494e+04 1.02288143e+05 1.07828360e+05 12 -3.85185978e+05 -4.25076833e+05 -1.87252702e+04 | -3.85185978e+05 -4.25076833e+05 -1.87252702e+04 13 3.74811657e+05 3.73014310e+05 -1.61274646e+05 | 3.74811657e+05 3.73014310e+05 -1.61274646e+05 14 -1.21486280e+04 -5.02256198e+04 7.21715569e+04 | -1.21486280e+04 -5.02256198e+04 7.21715569e+04 15 2.25229494e+04 1.02288143e+05 1.07828360e+05 | 2.25229494e+04 1.02288143e+05 1.07828360e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pm, PBC = TFT (Configuration in file "config-Pm-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1492475.579 2^p V(r_1,...,r_N) = 1492475.579 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.06699337e+05 -3.30343330e+05 -1.69485514e+05 | -2.06699337e+05 -3.30343330e+05 -1.69485514e+05 1 2.79314842e+05 1.03371749e+06 9.75727028e+05 | 2.79314842e+05 1.03371749e+06 9.75727028e+05 2 1.43918381e+05 -1.10679534e+06 -9.09952263e+05 | 1.43918381e+05 -1.10679534e+06 -9.09952263e+05 3 -2.16533886e+05 4.03421180e+05 1.03710749e+05 | -2.16533886e+05 4.03421180e+05 1.03710749e+05 4 -2.06699337e+05 -3.30343330e+05 -1.69485514e+05 | -2.06699337e+05 -3.30343330e+05 -1.69485514e+05 5 2.79314842e+05 1.03371749e+06 9.75727028e+05 | 2.79314842e+05 1.03371749e+06 9.75727028e+05 6 1.43918381e+05 -1.10679534e+06 -9.09952263e+05 | 1.43918381e+05 -1.10679534e+06 -9.09952263e+05 7 -2.16533886e+05 4.03421180e+05 1.03710749e+05 | -2.16533886e+05 4.03421180e+05 1.03710749e+05 8 -2.06699337e+05 -3.30343330e+05 -1.69485514e+05 | -2.06699337e+05 -3.30343330e+05 -1.69485514e+05 9 2.79314842e+05 1.03371749e+06 9.75727028e+05 | 2.79314842e+05 1.03371749e+06 9.75727028e+05 10 1.43918381e+05 -1.10679534e+06 -9.09952263e+05 | 1.43918381e+05 -1.10679534e+06 -9.09952263e+05 11 -2.16533886e+05 4.03421180e+05 1.03710749e+05 | -2.16533886e+05 4.03421180e+05 1.03710749e+05 12 -2.06699337e+05 -3.30343330e+05 -1.69485514e+05 | -2.06699337e+05 -3.30343330e+05 -1.69485514e+05 13 2.79314842e+05 1.03371749e+06 9.75727028e+05 | 2.79314842e+05 1.03371749e+06 9.75727028e+05 14 1.43918381e+05 -1.10679534e+06 -9.09952263e+05 | 1.43918381e+05 -1.10679534e+06 -9.09952263e+05 15 -2.16533886e+05 4.03421180e+05 1.03710749e+05 | -2.16533886e+05 4.03421180e+05 1.03710749e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pm, PBC = TFF (Configuration in file "config-Pm-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 355642.147419 2^p V(r_1,...,r_N) = 355642.147419 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.82333072e+05 -4.60184909e+05 -3.14600866e+05 | 4.82333072e+05 -4.60184909e+05 -3.14600866e+05 1 -3.66331431e+05 4.27665200e+05 -1.94535641e+05 | -3.66331431e+05 4.27665200e+05 -1.94535641e+05 2 -2.33072364e+05 -5.33546362e+04 3.70147453e+05 | -2.33072364e+05 -5.33546362e+04 3.70147453e+05 3 1.17070723e+05 8.58743451e+04 1.38989054e+05 | 1.17070723e+05 8.58743451e+04 1.38989054e+05 4 4.82333072e+05 -4.60184909e+05 -3.14600866e+05 | 4.82333072e+05 -4.60184909e+05 -3.14600866e+05 5 -3.66331431e+05 4.27665200e+05 -1.94535641e+05 | -3.66331431e+05 4.27665200e+05 -1.94535641e+05 6 -2.33072364e+05 -5.33546362e+04 3.70147453e+05 | -2.33072364e+05 -5.33546362e+04 3.70147453e+05 7 1.17070723e+05 8.58743451e+04 1.38989054e+05 | 1.17070723e+05 8.58743451e+04 1.38989054e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pm, PBC = FTT (Configuration in file "config-Pm-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2365989.27803 2^p V(r_1,...,r_N) = 2365989.27803 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.10811725e+05 1.05011882e+05 2.16354815e+05 | -3.10811725e+05 1.05011882e+05 2.16354815e+05 1 7.64119573e+05 -2.42996395e+06 2.28688036e+06 | 7.64119573e+05 -2.42996395e+06 2.28688036e+06 2 -8.91853842e+04 2.49045598e+06 -2.35987280e+06 | -8.91853842e+04 2.49045598e+06 -2.35987280e+06 3 -3.64122464e+05 -1.65503917e+05 -1.43362374e+05 | -3.64122464e+05 -1.65503917e+05 -1.43362374e+05 4 -3.10811725e+05 1.05011882e+05 2.16354815e+05 | -3.10811725e+05 1.05011882e+05 2.16354815e+05 5 7.64119573e+05 -2.42996395e+06 2.28688036e+06 | 7.64119573e+05 -2.42996395e+06 2.28688036e+06 6 -8.91853842e+04 2.49045598e+06 -2.35987280e+06 | -8.91853842e+04 2.49045598e+06 -2.35987280e+06 7 -3.64122464e+05 -1.65503917e+05 -1.43362374e+05 | -3.64122464e+05 -1.65503917e+05 -1.43362374e+05 8 -3.10811725e+05 1.05011882e+05 2.16354815e+05 | -3.10811725e+05 1.05011882e+05 2.16354815e+05 9 7.64119573e+05 -2.42996395e+06 2.28688036e+06 | 7.64119573e+05 -2.42996395e+06 2.28688036e+06 10 -8.91853842e+04 2.49045598e+06 -2.35987280e+06 | -8.91853842e+04 2.49045598e+06 -2.35987280e+06 11 -3.64122464e+05 -1.65503917e+05 -1.43362374e+05 | -3.64122464e+05 -1.65503917e+05 -1.43362374e+05 12 -3.10811725e+05 1.05011882e+05 2.16354815e+05 | -3.10811725e+05 1.05011882e+05 2.16354815e+05 13 7.64119573e+05 -2.42996395e+06 2.28688036e+06 | 7.64119573e+05 -2.42996395e+06 2.28688036e+06 14 -8.91853842e+04 2.49045598e+06 -2.35987280e+06 | -8.91853842e+04 2.49045598e+06 -2.35987280e+06 15 -3.64122464e+05 -1.65503917e+05 -1.43362374e+05 | -3.64122464e+05 -1.65503917e+05 -1.43362374e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pm, PBC = FTF (Configuration in file "config-Pm-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 209879.804589 2^p V(r_1,...,r_N) = 209879.804589 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.93833633e+05 5.99100317e+04 -1.37656201e+05 | -1.93833633e+05 5.99100317e+04 -1.37656201e+05 1 1.22896082e+05 -1.24303681e+05 -1.04191459e+05 | 1.22896082e+05 -1.24303681e+05 -1.04191459e+05 2 2.33800470e+05 2.10777377e+05 1.53822143e+05 | 2.33800470e+05 2.10777377e+05 1.53822143e+05 3 -1.62862920e+05 -1.46383728e+05 8.80255168e+04 | -1.62862920e+05 -1.46383728e+05 8.80255168e+04 4 -1.93833633e+05 5.99100317e+04 -1.37656201e+05 | -1.93833633e+05 5.99100317e+04 -1.37656201e+05 5 1.22896082e+05 -1.24303681e+05 -1.04191459e+05 | 1.22896082e+05 -1.24303681e+05 -1.04191459e+05 6 2.33800470e+05 2.10777377e+05 1.53822143e+05 | 2.33800470e+05 2.10777377e+05 1.53822143e+05 7 -1.62862920e+05 -1.46383728e+05 8.80255168e+04 | -1.62862920e+05 -1.46383728e+05 8.80255168e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pm, PBC = FFT (Configuration in file "config-Pm-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 387179.44336 2^p V(r_1,...,r_N) = 387179.44336 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.77200289e+05 -1.78472904e+05 -1.07933221e+05 | -1.77200289e+05 -1.78472904e+05 -1.07933221e+05 1 1.18895123e+05 3.05112130e+05 -2.34491298e+05 | 1.18895123e+05 3.05112130e+05 -2.34491298e+05 2 4.23982404e+05 -4.46551586e+05 2.67776800e+05 | 4.23982404e+05 -4.46551586e+05 2.67776800e+05 3 -3.65677238e+05 3.19912360e+05 7.46477189e+04 | -3.65677238e+05 3.19912360e+05 7.46477189e+04 4 -1.77200289e+05 -1.78472904e+05 -1.07933221e+05 | -1.77200289e+05 -1.78472904e+05 -1.07933221e+05 5 1.18895123e+05 3.05112130e+05 -2.34491298e+05 | 1.18895123e+05 3.05112130e+05 -2.34491298e+05 6 4.23982404e+05 -4.46551586e+05 2.67776800e+05 | 4.23982404e+05 -4.46551586e+05 2.67776800e+05 7 -3.65677238e+05 3.19912360e+05 7.46477189e+04 | -3.65677238e+05 3.19912360e+05 7.46477189e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Po, PBC = TTT (Configuration in file "config-Po-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12777621143.2 2^p V(r_1,...,r_N) = 12777621143.2 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.13643454e+10 -4.48589739e+09 -1.68605851e+10 | -2.13643454e+10 -4.48589739e+09 -1.68605851e+10 1 2.81636195e+09 4.15537054e+09 -2.31472497e+09 | 2.81636195e+09 4.15537054e+09 -2.31472497e+09 2 1.98855791e+10 -1.80794295e+09 1.84728174e+10 | 1.98855791e+10 -1.80794295e+09 1.84728174e+10 3 -1.33759564e+09 2.13846980e+09 7.02492721e+08 | -1.33759564e+09 2.13846980e+09 7.02492721e+08 4 -2.13643454e+10 -4.48589739e+09 -1.68605851e+10 | -2.13643454e+10 -4.48589739e+09 -1.68605851e+10 5 2.81636195e+09 4.15537054e+09 -2.31472497e+09 | 2.81636195e+09 4.15537054e+09 -2.31472497e+09 6 1.98855791e+10 -1.80794295e+09 1.84728174e+10 | 1.98855791e+10 -1.80794295e+09 1.84728174e+10 7 -1.33759564e+09 2.13846980e+09 7.02492721e+08 | -1.33759564e+09 2.13846980e+09 7.02492721e+08 8 -2.13643454e+10 -4.48589739e+09 -1.68605851e+10 | -2.13643454e+10 -4.48589739e+09 -1.68605851e+10 9 2.81636195e+09 4.15537054e+09 -2.31472497e+09 | 2.81636195e+09 4.15537054e+09 -2.31472497e+09 10 1.98855791e+10 -1.80794295e+09 1.84728174e+10 | 1.98855791e+10 -1.80794295e+09 1.84728174e+10 11 -1.33759564e+09 2.13846980e+09 7.02492721e+08 | -1.33759564e+09 2.13846980e+09 7.02492721e+08 12 -2.13643454e+10 -4.48589739e+09 -1.68605851e+10 | -2.13643454e+10 -4.48589739e+09 -1.68605851e+10 13 2.81636195e+09 4.15537054e+09 -2.31472497e+09 | 2.81636195e+09 4.15537054e+09 -2.31472497e+09 14 1.98855791e+10 -1.80794295e+09 1.84728174e+10 | 1.98855791e+10 -1.80794295e+09 1.84728174e+10 15 -1.33759564e+09 2.13846980e+09 7.02492721e+08 | -1.33759564e+09 2.13846980e+09 7.02492721e+08 16 -2.13643454e+10 -4.48589739e+09 -1.68605851e+10 | -2.13643454e+10 -4.48589739e+09 -1.68605851e+10 17 2.81636195e+09 4.15537054e+09 -2.31472497e+09 | 2.81636195e+09 4.15537054e+09 -2.31472497e+09 18 1.98855791e+10 -1.80794295e+09 1.84728174e+10 | 1.98855791e+10 -1.80794295e+09 1.84728174e+10 19 -1.33759564e+09 2.13846980e+09 7.02492721e+08 | -1.33759564e+09 2.13846980e+09 7.02492721e+08 20 -2.13643454e+10 -4.48589739e+09 -1.68605851e+10 | -2.13643454e+10 -4.48589739e+09 -1.68605851e+10 21 2.81636195e+09 4.15537054e+09 -2.31472497e+09 | 2.81636195e+09 4.15537054e+09 -2.31472497e+09 22 1.98855791e+10 -1.80794295e+09 1.84728174e+10 | 1.98855791e+10 -1.80794295e+09 1.84728174e+10 23 -1.33759564e+09 2.13846980e+09 7.02492721e+08 | -1.33759564e+09 2.13846980e+09 7.02492721e+08 24 -2.13643454e+10 -4.48589739e+09 -1.68605851e+10 | -2.13643454e+10 -4.48589739e+09 -1.68605851e+10 25 2.81636195e+09 4.15537054e+09 -2.31472497e+09 | 2.81636195e+09 4.15537054e+09 -2.31472497e+09 26 1.98855791e+10 -1.80794295e+09 1.84728174e+10 | 1.98855791e+10 -1.80794295e+09 1.84728174e+10 27 -1.33759564e+09 2.13846980e+09 7.02492721e+08 | -1.33759564e+09 2.13846980e+09 7.02492721e+08 28 -2.13643454e+10 -4.48589739e+09 -1.68605851e+10 | -2.13643454e+10 -4.48589739e+09 -1.68605851e+10 29 2.81636195e+09 4.15537054e+09 -2.31472497e+09 | 2.81636195e+09 4.15537054e+09 -2.31472497e+09 30 1.98855791e+10 -1.80794295e+09 1.84728174e+10 | 1.98855791e+10 -1.80794295e+09 1.84728174e+10 31 -1.33759564e+09 2.13846980e+09 7.02492721e+08 | -1.33759564e+09 2.13846980e+09 7.02492721e+08 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Po, PBC = TTF (Configuration in file "config-Po-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11867.0048584 2^p V(r_1,...,r_N) = 11867.0048584 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.06034241e+04 1.17728096e+04 1.62189092e+03 | 1.06034241e+04 1.17728096e+04 1.62189092e+03 1 -1.04743238e+04 -1.18901857e+04 -2.26618260e+03 | -1.04743238e+04 -1.18901857e+04 -2.26618260e+03 2 -2.95623268e+03 -3.20272435e+03 -4.83675359e+02 | -2.95623268e+03 -3.20272435e+03 -4.83675359e+02 3 2.82713232e+03 3.32010047e+03 1.12796704e+03 | 2.82713232e+03 3.32010047e+03 1.12796704e+03 4 1.06034241e+04 1.17728096e+04 1.62189092e+03 | 1.06034241e+04 1.17728096e+04 1.62189092e+03 5 -1.04743238e+04 -1.18901857e+04 -2.26618260e+03 | -1.04743238e+04 -1.18901857e+04 -2.26618260e+03 6 -2.95623268e+03 -3.20272435e+03 -4.83675359e+02 | -2.95623268e+03 -3.20272435e+03 -4.83675359e+02 7 2.82713232e+03 3.32010047e+03 1.12796704e+03 | 2.82713232e+03 3.32010047e+03 1.12796704e+03 8 1.06034241e+04 1.17728096e+04 1.62189092e+03 | 1.06034241e+04 1.17728096e+04 1.62189092e+03 9 -1.04743238e+04 -1.18901857e+04 -2.26618260e+03 | -1.04743238e+04 -1.18901857e+04 -2.26618260e+03 10 -2.95623268e+03 -3.20272435e+03 -4.83675359e+02 | -2.95623268e+03 -3.20272435e+03 -4.83675359e+02 11 2.82713232e+03 3.32010047e+03 1.12796704e+03 | 2.82713232e+03 3.32010047e+03 1.12796704e+03 12 1.06034241e+04 1.17728096e+04 1.62189092e+03 | 1.06034241e+04 1.17728096e+04 1.62189092e+03 13 -1.04743238e+04 -1.18901857e+04 -2.26618260e+03 | -1.04743238e+04 -1.18901857e+04 -2.26618260e+03 14 -2.95623268e+03 -3.20272435e+03 -4.83675359e+02 | -2.95623268e+03 -3.20272435e+03 -4.83675359e+02 15 2.82713232e+03 3.32010047e+03 1.12796704e+03 | 2.82713232e+03 3.32010047e+03 1.12796704e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Po, PBC = TFT (Configuration in file "config-Po-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8911.37259041 2^p V(r_1,...,r_N) = 8911.37259041 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.84303451e+03 -2.76716411e+03 3.30881405e+03 | 7.84303451e+03 -2.76716411e+03 3.30881405e+03 1 -1.72673779e+03 3.36554582e+03 -6.35436326e+02 | -1.72673779e+03 3.36554582e+03 -6.35436326e+02 2 -4.92586071e+03 -1.54660024e+03 -4.42950390e+03 | -4.92586071e+03 -1.54660024e+03 -4.42950390e+03 3 -1.19043601e+03 9.48218520e+02 1.75612617e+03 | -1.19043601e+03 9.48218520e+02 1.75612617e+03 4 7.84303451e+03 -2.76716411e+03 3.30881405e+03 | 7.84303451e+03 -2.76716411e+03 3.30881405e+03 5 -1.72673779e+03 3.36554582e+03 -6.35436326e+02 | -1.72673779e+03 3.36554582e+03 -6.35436326e+02 6 -4.92586071e+03 -1.54660024e+03 -4.42950390e+03 | -4.92586071e+03 -1.54660024e+03 -4.42950390e+03 7 -1.19043601e+03 9.48218520e+02 1.75612617e+03 | -1.19043601e+03 9.48218520e+02 1.75612617e+03 8 7.84303451e+03 -2.76716411e+03 3.30881405e+03 | 7.84303451e+03 -2.76716411e+03 3.30881405e+03 9 -1.72673779e+03 3.36554582e+03 -6.35436326e+02 | -1.72673779e+03 3.36554582e+03 -6.35436326e+02 10 -4.92586071e+03 -1.54660024e+03 -4.42950390e+03 | -4.92586071e+03 -1.54660024e+03 -4.42950390e+03 11 -1.19043601e+03 9.48218520e+02 1.75612617e+03 | -1.19043601e+03 9.48218520e+02 1.75612617e+03 12 7.84303451e+03 -2.76716411e+03 3.30881405e+03 | 7.84303451e+03 -2.76716411e+03 3.30881405e+03 13 -1.72673779e+03 3.36554582e+03 -6.35436326e+02 | -1.72673779e+03 3.36554582e+03 -6.35436326e+02 14 -4.92586071e+03 -1.54660024e+03 -4.42950390e+03 | -4.92586071e+03 -1.54660024e+03 -4.42950390e+03 15 -1.19043601e+03 9.48218520e+02 1.75612617e+03 | -1.19043601e+03 9.48218520e+02 1.75612617e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Po, PBC = TFF (Configuration in file "config-Po-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3120.86070376 2^p V(r_1,...,r_N) = 3120.86070376 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.41186153e+03 -1.00591785e+03 -1.88555911e+03 | 1.41186153e+03 -1.00591785e+03 -1.88555911e+03 1 -1.31514416e+03 1.69377112e+03 -2.29758418e+03 | -1.31514416e+03 1.69377112e+03 -2.29758418e+03 2 -3.85504636e+03 -3.24020137e+03 2.29737573e+03 | -3.85504636e+03 -3.24020137e+03 2.29737573e+03 3 3.75832899e+03 2.55234810e+03 1.88576756e+03 | 3.75832899e+03 2.55234810e+03 1.88576756e+03 4 1.41186153e+03 -1.00591785e+03 -1.88555911e+03 | 1.41186153e+03 -1.00591785e+03 -1.88555911e+03 5 -1.31514416e+03 1.69377112e+03 -2.29758418e+03 | -1.31514416e+03 1.69377112e+03 -2.29758418e+03 6 -3.85504636e+03 -3.24020137e+03 2.29737573e+03 | -3.85504636e+03 -3.24020137e+03 2.29737573e+03 7 3.75832899e+03 2.55234810e+03 1.88576756e+03 | 3.75832899e+03 2.55234810e+03 1.88576756e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Po, PBC = FTT (Configuration in file "config-Po-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5913.66202356 2^p V(r_1,...,r_N) = 5913.66202356 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.59556655e+03 6.45349172e+02 -1.02867928e+03 | -1.59556655e+03 6.45349172e+02 -1.02867928e+03 1 3.82222225e+03 -1.23385122e+03 -3.30431141e+03 | 3.82222225e+03 -1.23385122e+03 -3.30431141e+03 2 1.22075386e+03 1.00870272e+03 9.33340441e+02 | 1.22075386e+03 1.00870272e+03 9.33340441e+02 3 -3.44740957e+03 -4.20200680e+02 3.39965026e+03 | -3.44740957e+03 -4.20200680e+02 3.39965026e+03 4 -1.59556655e+03 6.45349172e+02 -1.02867928e+03 | -1.59556655e+03 6.45349172e+02 -1.02867928e+03 5 3.82222225e+03 -1.23385122e+03 -3.30431141e+03 | 3.82222225e+03 -1.23385122e+03 -3.30431141e+03 6 1.22075386e+03 1.00870272e+03 9.33340441e+02 | 1.22075386e+03 1.00870272e+03 9.33340441e+02 7 -3.44740957e+03 -4.20200680e+02 3.39965026e+03 | -3.44740957e+03 -4.20200680e+02 3.39965026e+03 8 -1.59556655e+03 6.45349172e+02 -1.02867928e+03 | -1.59556655e+03 6.45349172e+02 -1.02867928e+03 9 3.82222225e+03 -1.23385122e+03 -3.30431141e+03 | 3.82222225e+03 -1.23385122e+03 -3.30431141e+03 10 1.22075386e+03 1.00870272e+03 9.33340441e+02 | 1.22075386e+03 1.00870272e+03 9.33340441e+02 11 -3.44740957e+03 -4.20200680e+02 3.39965026e+03 | -3.44740957e+03 -4.20200680e+02 3.39965026e+03 12 -1.59556655e+03 6.45349172e+02 -1.02867928e+03 | -1.59556655e+03 6.45349172e+02 -1.02867928e+03 13 3.82222225e+03 -1.23385122e+03 -3.30431141e+03 | 3.82222225e+03 -1.23385122e+03 -3.30431141e+03 14 1.22075386e+03 1.00870272e+03 9.33340441e+02 | 1.22075386e+03 1.00870272e+03 9.33340441e+02 15 -3.44740957e+03 -4.20200680e+02 3.39965026e+03 | -3.44740957e+03 -4.20200680e+02 3.39965026e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Po, PBC = FTF (Configuration in file "config-Po-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10224.5584166 2^p V(r_1,...,r_N) = 10224.5584166 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.94196405e+03 -3.27223148e+03 -9.98284374e+03 | -9.94196405e+03 -3.27223148e+03 -9.98284374e+03 1 1.10950624e+03 1.44732074e+03 -2.19651989e+03 | 1.10950624e+03 1.44732074e+03 -2.19651989e+03 2 2.33386372e+04 -1.45721023e+04 8.77818571e+03 | 2.33386372e+04 -1.45721023e+04 8.77818571e+03 3 -1.45061794e+04 1.63970130e+04 3.40117792e+03 | -1.45061794e+04 1.63970130e+04 3.40117792e+03 4 -9.94196405e+03 -3.27223148e+03 -9.98284374e+03 | -9.94196405e+03 -3.27223148e+03 -9.98284374e+03 5 1.10950624e+03 1.44732074e+03 -2.19651989e+03 | 1.10950624e+03 1.44732074e+03 -2.19651989e+03 6 2.33386372e+04 -1.45721023e+04 8.77818571e+03 | 2.33386372e+04 -1.45721023e+04 8.77818571e+03 7 -1.45061794e+04 1.63970130e+04 3.40117792e+03 | -1.45061794e+04 1.63970130e+04 3.40117792e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Po, PBC = FFT (Configuration in file "config-Po-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2579.80337255 2^p V(r_1,...,r_N) = 2579.80337255 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.40478259e+02 -2.63395496e+03 1.95442990e+02 | -5.40478259e+02 -2.63395496e+03 1.95442990e+02 1 2.59774900e+02 3.06106347e+03 -2.56817183e+03 | 2.59774900e+02 3.06106347e+03 -2.56817183e+03 2 5.44648197e+02 -3.17006788e+03 2.47685434e+03 | 5.44648197e+02 -3.17006788e+03 2.47685434e+03 3 -2.63944838e+02 2.74295937e+03 -1.04125502e+02 | -2.63944838e+02 2.74295937e+03 -1.04125502e+02 4 -5.40478259e+02 -2.63395496e+03 1.95442990e+02 | -5.40478259e+02 -2.63395496e+03 1.95442990e+02 5 2.59774900e+02 3.06106347e+03 -2.56817183e+03 | 2.59774900e+02 3.06106347e+03 -2.56817183e+03 6 5.44648197e+02 -3.17006788e+03 2.47685434e+03 | 5.44648197e+02 -3.17006788e+03 2.47685434e+03 7 -2.63944838e+02 2.74295937e+03 -1.04125502e+02 | -2.63944838e+02 2.74295937e+03 -1.04125502e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pr, PBC = TTT (Configuration in file "config-Pr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1669434510.05 2^p V(r_1,...,r_N) = 1669434510.05 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.48258547e+08 -9.49267669e+08 -6.27189669e+08 | -5.48258547e+08 -9.49267669e+08 -6.27189669e+08 1 5.12003928e+08 5.60971906e+08 -4.06515503e+08 | 5.12003928e+08 5.60971906e+08 -4.06515503e+08 2 7.22087115e+08 -2.37682582e+08 9.01913219e+08 | 7.22087115e+08 -2.37682582e+08 9.01913219e+08 3 -6.85832496e+08 6.25978346e+08 1.31791953e+08 | -6.85832496e+08 6.25978346e+08 1.31791953e+08 4 -5.48258547e+08 -9.49267669e+08 -6.27189669e+08 | -5.48258547e+08 -9.49267669e+08 -6.27189669e+08 5 5.12003928e+08 5.60971906e+08 -4.06515503e+08 | 5.12003928e+08 5.60971906e+08 -4.06515503e+08 6 7.22087115e+08 -2.37682582e+08 9.01913219e+08 | 7.22087115e+08 -2.37682582e+08 9.01913219e+08 7 -6.85832496e+08 6.25978346e+08 1.31791953e+08 | -6.85832496e+08 6.25978346e+08 1.31791953e+08 8 -5.48258547e+08 -9.49267669e+08 -6.27189669e+08 | -5.48258547e+08 -9.49267669e+08 -6.27189669e+08 9 5.12003928e+08 5.60971906e+08 -4.06515503e+08 | 5.12003928e+08 5.60971906e+08 -4.06515503e+08 10 7.22087115e+08 -2.37682582e+08 9.01913219e+08 | 7.22087115e+08 -2.37682582e+08 9.01913219e+08 11 -6.85832496e+08 6.25978346e+08 1.31791953e+08 | -6.85832496e+08 6.25978346e+08 1.31791953e+08 12 -5.48258547e+08 -9.49267669e+08 -6.27189669e+08 | -5.48258547e+08 -9.49267669e+08 -6.27189669e+08 13 5.12003928e+08 5.60971906e+08 -4.06515503e+08 | 5.12003928e+08 5.60971906e+08 -4.06515503e+08 14 7.22087115e+08 -2.37682582e+08 9.01913219e+08 | 7.22087115e+08 -2.37682582e+08 9.01913219e+08 15 -6.85832496e+08 6.25978346e+08 1.31791953e+08 | -6.85832496e+08 6.25978346e+08 1.31791953e+08 16 -5.48258547e+08 -9.49267669e+08 -6.27189669e+08 | -5.48258547e+08 -9.49267669e+08 -6.27189669e+08 17 5.12003928e+08 5.60971906e+08 -4.06515503e+08 | 5.12003928e+08 5.60971906e+08 -4.06515503e+08 18 7.22087115e+08 -2.37682582e+08 9.01913219e+08 | 7.22087115e+08 -2.37682582e+08 9.01913219e+08 19 -6.85832496e+08 6.25978346e+08 1.31791953e+08 | -6.85832496e+08 6.25978346e+08 1.31791953e+08 20 -5.48258547e+08 -9.49267669e+08 -6.27189669e+08 | -5.48258547e+08 -9.49267669e+08 -6.27189669e+08 21 5.12003928e+08 5.60971906e+08 -4.06515503e+08 | 5.12003928e+08 5.60971906e+08 -4.06515503e+08 22 7.22087115e+08 -2.37682582e+08 9.01913219e+08 | 7.22087115e+08 -2.37682582e+08 9.01913219e+08 23 -6.85832496e+08 6.25978346e+08 1.31791953e+08 | -6.85832496e+08 6.25978346e+08 1.31791953e+08 24 -5.48258547e+08 -9.49267669e+08 -6.27189669e+08 | -5.48258547e+08 -9.49267669e+08 -6.27189669e+08 25 5.12003928e+08 5.60971906e+08 -4.06515503e+08 | 5.12003928e+08 5.60971906e+08 -4.06515503e+08 26 7.22087115e+08 -2.37682582e+08 9.01913219e+08 | 7.22087115e+08 -2.37682582e+08 9.01913219e+08 27 -6.85832496e+08 6.25978346e+08 1.31791953e+08 | -6.85832496e+08 6.25978346e+08 1.31791953e+08 28 -5.48258547e+08 -9.49267669e+08 -6.27189669e+08 | -5.48258547e+08 -9.49267669e+08 -6.27189669e+08 29 5.12003928e+08 5.60971906e+08 -4.06515503e+08 | 5.12003928e+08 5.60971906e+08 -4.06515503e+08 30 7.22087115e+08 -2.37682582e+08 9.01913219e+08 | 7.22087115e+08 -2.37682582e+08 9.01913219e+08 31 -6.85832496e+08 6.25978346e+08 1.31791953e+08 | -6.85832496e+08 6.25978346e+08 1.31791953e+08 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pr, PBC = TTF (Configuration in file "config-Pr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 691419.397841 2^p V(r_1,...,r_N) = 691419.397841 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.17626946e+05 -4.15382929e+05 -4.88190584e+05 | -2.17626946e+05 -4.15382929e+05 -4.88190584e+05 1 1.20245494e+05 9.67574869e+04 -1.15221807e+05 | 1.20245494e+05 9.67574869e+04 -1.15221807e+05 2 1.97976147e+05 -7.42611442e+04 1.77957439e+05 | 1.97976147e+05 -7.42611442e+04 1.77957439e+05 3 -1.00594695e+05 3.92886587e+05 4.25454953e+05 | -1.00594695e+05 3.92886587e+05 4.25454953e+05 4 -2.17626946e+05 -4.15382929e+05 -4.88190584e+05 | -2.17626946e+05 -4.15382929e+05 -4.88190584e+05 5 1.20245494e+05 9.67574869e+04 -1.15221807e+05 | 1.20245494e+05 9.67574869e+04 -1.15221807e+05 6 1.97976147e+05 -7.42611442e+04 1.77957439e+05 | 1.97976147e+05 -7.42611442e+04 1.77957439e+05 7 -1.00594695e+05 3.92886587e+05 4.25454953e+05 | -1.00594695e+05 3.92886587e+05 4.25454953e+05 8 -2.17626946e+05 -4.15382929e+05 -4.88190584e+05 | -2.17626946e+05 -4.15382929e+05 -4.88190584e+05 9 1.20245494e+05 9.67574869e+04 -1.15221807e+05 | 1.20245494e+05 9.67574869e+04 -1.15221807e+05 10 1.97976147e+05 -7.42611442e+04 1.77957439e+05 | 1.97976147e+05 -7.42611442e+04 1.77957439e+05 11 -1.00594695e+05 3.92886587e+05 4.25454953e+05 | -1.00594695e+05 3.92886587e+05 4.25454953e+05 12 -2.17626946e+05 -4.15382929e+05 -4.88190584e+05 | -2.17626946e+05 -4.15382929e+05 -4.88190584e+05 13 1.20245494e+05 9.67574869e+04 -1.15221807e+05 | 1.20245494e+05 9.67574869e+04 -1.15221807e+05 14 1.97976147e+05 -7.42611442e+04 1.77957439e+05 | 1.97976147e+05 -7.42611442e+04 1.77957439e+05 15 -1.00594695e+05 3.92886587e+05 4.25454953e+05 | -1.00594695e+05 3.92886587e+05 4.25454953e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pr, PBC = TFT (Configuration in file "config-Pr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 571391.731256 2^p V(r_1,...,r_N) = 571391.731256 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.49092776e+05 -1.32319317e+05 4.63127599e+05 | -3.49092776e+05 -1.32319317e+05 4.63127599e+05 1 1.06586515e+05 1.00779151e+05 6.31215542e+04 | 1.06586515e+05 1.00779151e+05 6.31215542e+04 2 3.32786282e+05 -1.37141614e+05 -3.27411844e+05 | 3.32786282e+05 -1.37141614e+05 -3.27411844e+05 3 -9.02800211e+04 1.68681780e+05 -1.98837309e+05 | -9.02800211e+04 1.68681780e+05 -1.98837309e+05 4 -3.49092776e+05 -1.32319317e+05 4.63127599e+05 | -3.49092776e+05 -1.32319317e+05 4.63127599e+05 5 1.06586515e+05 1.00779151e+05 6.31215542e+04 | 1.06586515e+05 1.00779151e+05 6.31215542e+04 6 3.32786282e+05 -1.37141614e+05 -3.27411844e+05 | 3.32786282e+05 -1.37141614e+05 -3.27411844e+05 7 -9.02800211e+04 1.68681780e+05 -1.98837309e+05 | -9.02800211e+04 1.68681780e+05 -1.98837309e+05 8 -3.49092776e+05 -1.32319317e+05 4.63127599e+05 | -3.49092776e+05 -1.32319317e+05 4.63127599e+05 9 1.06586515e+05 1.00779151e+05 6.31215542e+04 | 1.06586515e+05 1.00779151e+05 6.31215542e+04 10 3.32786282e+05 -1.37141614e+05 -3.27411844e+05 | 3.32786282e+05 -1.37141614e+05 -3.27411844e+05 11 -9.02800211e+04 1.68681780e+05 -1.98837309e+05 | -9.02800211e+04 1.68681780e+05 -1.98837309e+05 12 -3.49092776e+05 -1.32319317e+05 4.63127599e+05 | -3.49092776e+05 -1.32319317e+05 4.63127599e+05 13 1.06586515e+05 1.00779151e+05 6.31215542e+04 | 1.06586515e+05 1.00779151e+05 6.31215542e+04 14 3.32786282e+05 -1.37141614e+05 -3.27411844e+05 | 3.32786282e+05 -1.37141614e+05 -3.27411844e+05 15 -9.02800211e+04 1.68681780e+05 -1.98837309e+05 | -9.02800211e+04 1.68681780e+05 -1.98837309e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pr, PBC = TFF (Configuration in file "config-Pr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 73061.3082866 2^p V(r_1,...,r_N) = 73061.3082866 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.61708556e+04 -2.17794899e+04 -1.44658338e+04 | -1.61708556e+04 -2.17794899e+04 -1.44658338e+04 1 6.50767048e+04 1.94264025e+04 -9.39949724e+04 | 6.50767048e+04 1.94264025e+04 -9.39949724e+04 2 4.50097854e+04 -6.56357248e+04 2.41633593e+04 | 4.50097854e+04 -6.56357248e+04 2.41633593e+04 3 -9.39156346e+04 6.79888121e+04 8.42974470e+04 | -9.39156346e+04 6.79888121e+04 8.42974470e+04 4 -1.61708556e+04 -2.17794899e+04 -1.44658338e+04 | -1.61708556e+04 -2.17794899e+04 -1.44658338e+04 5 6.50767048e+04 1.94264025e+04 -9.39949724e+04 | 6.50767048e+04 1.94264025e+04 -9.39949724e+04 6 4.50097854e+04 -6.56357248e+04 2.41633593e+04 | 4.50097854e+04 -6.56357248e+04 2.41633593e+04 7 -9.39156346e+04 6.79888121e+04 8.42974470e+04 | -9.39156346e+04 6.79888121e+04 8.42974470e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pr, PBC = FTT (Configuration in file "config-Pr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 832951.679512 2^p V(r_1,...,r_N) = 832951.679512 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.18345207e+05 -1.98121268e+05 1.99839752e+05 | -3.18345207e+05 -1.98121268e+05 1.99839752e+05 1 1.39060858e+05 1.54581478e+05 -1.13877314e+04 | 1.39060858e+05 1.54581478e+05 -1.13877314e+04 2 5.78876086e+05 -3.34363188e+05 -1.81200838e+05 | 5.78876086e+05 -3.34363188e+05 -1.81200838e+05 3 -3.99591738e+05 3.77902979e+05 -7.25118246e+03 | -3.99591738e+05 3.77902979e+05 -7.25118246e+03 4 -3.18345207e+05 -1.98121268e+05 1.99839752e+05 | -3.18345207e+05 -1.98121268e+05 1.99839752e+05 5 1.39060858e+05 1.54581478e+05 -1.13877314e+04 | 1.39060858e+05 1.54581478e+05 -1.13877314e+04 6 5.78876086e+05 -3.34363188e+05 -1.81200838e+05 | 5.78876086e+05 -3.34363188e+05 -1.81200838e+05 7 -3.99591738e+05 3.77902979e+05 -7.25118246e+03 | -3.99591738e+05 3.77902979e+05 -7.25118246e+03 8 -3.18345207e+05 -1.98121268e+05 1.99839752e+05 | -3.18345207e+05 -1.98121268e+05 1.99839752e+05 9 1.39060858e+05 1.54581478e+05 -1.13877314e+04 | 1.39060858e+05 1.54581478e+05 -1.13877314e+04 10 5.78876086e+05 -3.34363188e+05 -1.81200838e+05 | 5.78876086e+05 -3.34363188e+05 -1.81200838e+05 11 -3.99591738e+05 3.77902979e+05 -7.25118246e+03 | -3.99591738e+05 3.77902979e+05 -7.25118246e+03 12 -3.18345207e+05 -1.98121268e+05 1.99839752e+05 | -3.18345207e+05 -1.98121268e+05 1.99839752e+05 13 1.39060858e+05 1.54581478e+05 -1.13877314e+04 | 1.39060858e+05 1.54581478e+05 -1.13877314e+04 14 5.78876086e+05 -3.34363188e+05 -1.81200838e+05 | 5.78876086e+05 -3.34363188e+05 -1.81200838e+05 15 -3.99591738e+05 3.77902979e+05 -7.25118246e+03 | -3.99591738e+05 3.77902979e+05 -7.25118246e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pr, PBC = FTF (Configuration in file "config-Pr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 563061.398312 2^p V(r_1,...,r_N) = 563061.398312 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.65610968e+05 -9.80948666e+03 -1.41499551e+05 | -1.65610968e+05 -9.80948666e+03 -1.41499551e+05 1 2.97663309e+05 -5.17968531e+05 -6.69094156e+05 | 2.97663309e+05 -5.17968531e+05 -6.69094156e+05 2 5.76418757e+05 9.13487355e+05 4.33174236e+05 | 5.76418757e+05 9.13487355e+05 4.33174236e+05 3 -7.08471097e+05 -3.85709338e+05 3.77419470e+05 | -7.08471097e+05 -3.85709338e+05 3.77419470e+05 4 -1.65610968e+05 -9.80948666e+03 -1.41499551e+05 | -1.65610968e+05 -9.80948666e+03 -1.41499551e+05 5 2.97663309e+05 -5.17968531e+05 -6.69094156e+05 | 2.97663309e+05 -5.17968531e+05 -6.69094156e+05 6 5.76418757e+05 9.13487355e+05 4.33174236e+05 | 5.76418757e+05 9.13487355e+05 4.33174236e+05 7 -7.08471097e+05 -3.85709338e+05 3.77419470e+05 | -7.08471097e+05 -3.85709338e+05 3.77419470e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pr, PBC = FFT (Configuration in file "config-Pr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 90240.0736861 2^p V(r_1,...,r_N) = 90240.0736861 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.56858421e+04 -5.48873627e+04 -4.08040401e+04 | -2.56858421e+04 -5.48873627e+04 -4.08040401e+04 1 9.34855074e+04 4.29150614e+04 -4.30318043e+04 | 9.34855074e+04 4.29150614e+04 -4.30318043e+04 2 3.67197340e+04 -2.38300311e+04 8.92973611e+03 | 3.67197340e+04 -2.38300311e+04 8.92973611e+03 3 -1.04519399e+05 3.58023324e+04 7.49061082e+04 | -1.04519399e+05 3.58023324e+04 7.49061082e+04 4 -2.56858421e+04 -5.48873627e+04 -4.08040401e+04 | -2.56858421e+04 -5.48873627e+04 -4.08040401e+04 5 9.34855074e+04 4.29150614e+04 -4.30318043e+04 | 9.34855074e+04 4.29150614e+04 -4.30318043e+04 6 3.67197340e+04 -2.38300311e+04 8.92973611e+03 | 3.67197340e+04 -2.38300311e+04 8.92973611e+03 7 -1.04519399e+05 3.58023324e+04 7.49061082e+04 | -1.04519399e+05 3.58023324e+04 7.49061082e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTT (Configuration in file "config-Pt-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6234869.79365 2^p V(r_1,...,r_N) = 6234869.79365 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.55995470e+06 -1.22087414e+06 -1.54747504e+06 | -1.55995470e+06 -1.22087414e+06 -1.54747504e+06 1 1.73320051e+06 9.40555841e+05 -1.19497272e+06 | 1.73320051e+06 9.40555841e+05 -1.19497272e+06 2 1.30952649e+06 -3.93237812e+06 2.65093216e+06 | 1.30952649e+06 -3.93237812e+06 2.65093216e+06 3 -1.48277230e+06 4.21269642e+06 9.15155997e+04 | -1.48277230e+06 4.21269642e+06 9.15155997e+04 4 -1.55995470e+06 -1.22087414e+06 -1.54747504e+06 | -1.55995470e+06 -1.22087414e+06 -1.54747504e+06 5 1.73320051e+06 9.40555841e+05 -1.19497272e+06 | 1.73320051e+06 9.40555841e+05 -1.19497272e+06 6 1.30952649e+06 -3.93237812e+06 2.65093216e+06 | 1.30952649e+06 -3.93237812e+06 2.65093216e+06 7 -1.48277230e+06 4.21269642e+06 9.15155997e+04 | -1.48277230e+06 4.21269642e+06 9.15155997e+04 8 -1.55995470e+06 -1.22087414e+06 -1.54747504e+06 | -1.55995470e+06 -1.22087414e+06 -1.54747504e+06 9 1.73320051e+06 9.40555841e+05 -1.19497272e+06 | 1.73320051e+06 9.40555841e+05 -1.19497272e+06 10 1.30952649e+06 -3.93237812e+06 2.65093216e+06 | 1.30952649e+06 -3.93237812e+06 2.65093216e+06 11 -1.48277230e+06 4.21269642e+06 9.15155997e+04 | -1.48277230e+06 4.21269642e+06 9.15155997e+04 12 -1.55995470e+06 -1.22087414e+06 -1.54747504e+06 | -1.55995470e+06 -1.22087414e+06 -1.54747504e+06 13 1.73320051e+06 9.40555841e+05 -1.19497272e+06 | 1.73320051e+06 9.40555841e+05 -1.19497272e+06 14 1.30952649e+06 -3.93237812e+06 2.65093216e+06 | 1.30952649e+06 -3.93237812e+06 2.65093216e+06 15 -1.48277230e+06 4.21269642e+06 9.15155997e+04 | -1.48277230e+06 4.21269642e+06 9.15155997e+04 16 -1.55995470e+06 -1.22087414e+06 -1.54747504e+06 | -1.55995470e+06 -1.22087414e+06 -1.54747504e+06 17 1.73320051e+06 9.40555841e+05 -1.19497272e+06 | 1.73320051e+06 9.40555841e+05 -1.19497272e+06 18 1.30952649e+06 -3.93237812e+06 2.65093216e+06 | 1.30952649e+06 -3.93237812e+06 2.65093216e+06 19 -1.48277230e+06 4.21269642e+06 9.15155997e+04 | -1.48277230e+06 4.21269642e+06 9.15155997e+04 20 -1.55995470e+06 -1.22087414e+06 -1.54747504e+06 | -1.55995470e+06 -1.22087414e+06 -1.54747504e+06 21 1.73320051e+06 9.40555841e+05 -1.19497272e+06 | 1.73320051e+06 9.40555841e+05 -1.19497272e+06 22 1.30952649e+06 -3.93237812e+06 2.65093216e+06 | 1.30952649e+06 -3.93237812e+06 2.65093216e+06 23 -1.48277230e+06 4.21269642e+06 9.15155997e+04 | -1.48277230e+06 4.21269642e+06 9.15155997e+04 24 -1.55995470e+06 -1.22087414e+06 -1.54747504e+06 | -1.55995470e+06 -1.22087414e+06 -1.54747504e+06 25 1.73320051e+06 9.40555841e+05 -1.19497272e+06 | 1.73320051e+06 9.40555841e+05 -1.19497272e+06 26 1.30952649e+06 -3.93237812e+06 2.65093216e+06 | 1.30952649e+06 -3.93237812e+06 2.65093216e+06 27 -1.48277230e+06 4.21269642e+06 9.15155997e+04 | -1.48277230e+06 4.21269642e+06 9.15155997e+04 28 -1.55995470e+06 -1.22087414e+06 -1.54747504e+06 | -1.55995470e+06 -1.22087414e+06 -1.54747504e+06 29 1.73320051e+06 9.40555841e+05 -1.19497272e+06 | 1.73320051e+06 9.40555841e+05 -1.19497272e+06 30 1.30952649e+06 -3.93237812e+06 2.65093216e+06 | 1.30952649e+06 -3.93237812e+06 2.65093216e+06 31 -1.48277230e+06 4.21269642e+06 9.15155997e+04 | -1.48277230e+06 4.21269642e+06 9.15155997e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTF (Configuration in file "config-Pt-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5808.10940328 2^p V(r_1,...,r_N) = 5808.10940328 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.77742418e+01 1.69749626e+02 -8.56474665e+02 | -9.77742418e+01 1.69749626e+02 -8.56474665e+02 1 2.14397817e+03 -7.57008641e+02 -3.30948515e+03 | 2.14397817e+03 -7.57008641e+02 -3.30948515e+03 2 1.33730332e+03 2.35400309e+03 1.57608917e+03 | 1.33730332e+03 2.35400309e+03 1.57608917e+03 3 -3.38350725e+03 -1.76674408e+03 2.58987064e+03 | -3.38350725e+03 -1.76674408e+03 2.58987064e+03 4 -9.77742418e+01 1.69749626e+02 -8.56474665e+02 | -9.77742418e+01 1.69749626e+02 -8.56474665e+02 5 2.14397817e+03 -7.57008641e+02 -3.30948515e+03 | 2.14397817e+03 -7.57008641e+02 -3.30948515e+03 6 1.33730332e+03 2.35400309e+03 1.57608917e+03 | 1.33730332e+03 2.35400309e+03 1.57608917e+03 7 -3.38350725e+03 -1.76674408e+03 2.58987064e+03 | -3.38350725e+03 -1.76674408e+03 2.58987064e+03 8 -9.77742418e+01 1.69749626e+02 -8.56474665e+02 | -9.77742418e+01 1.69749626e+02 -8.56474665e+02 9 2.14397817e+03 -7.57008641e+02 -3.30948515e+03 | 2.14397817e+03 -7.57008641e+02 -3.30948515e+03 10 1.33730332e+03 2.35400309e+03 1.57608917e+03 | 1.33730332e+03 2.35400309e+03 1.57608917e+03 11 -3.38350725e+03 -1.76674408e+03 2.58987064e+03 | -3.38350725e+03 -1.76674408e+03 2.58987064e+03 12 -9.77742418e+01 1.69749626e+02 -8.56474665e+02 | -9.77742418e+01 1.69749626e+02 -8.56474665e+02 13 2.14397817e+03 -7.57008641e+02 -3.30948515e+03 | 2.14397817e+03 -7.57008641e+02 -3.30948515e+03 14 1.33730332e+03 2.35400309e+03 1.57608917e+03 | 1.33730332e+03 2.35400309e+03 1.57608917e+03 15 -3.38350725e+03 -1.76674408e+03 2.58987064e+03 | -3.38350725e+03 -1.76674408e+03 2.58987064e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFT (Configuration in file "config-Pt-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18599.0690928 2^p V(r_1,...,r_N) = 18599.0690928 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.53482183e+03 -1.03266386e+04 6.51522257e+03 | 7.53482183e+03 -1.03266386e+04 6.51522257e+03 1 -6.33276635e+03 5.56435989e+03 2.11590807e+03 | -6.33276635e+03 5.56435989e+03 2.11590807e+03 2 -7.63822270e+03 -7.46981151e+03 -2.36652934e+03 | -7.63822270e+03 -7.46981151e+03 -2.36652934e+03 3 6.43616722e+03 1.22320902e+04 -6.26460130e+03 | 6.43616722e+03 1.22320902e+04 -6.26460130e+03 4 7.53482183e+03 -1.03266386e+04 6.51522257e+03 | 7.53482183e+03 -1.03266386e+04 6.51522257e+03 5 -6.33276635e+03 5.56435989e+03 2.11590807e+03 | -6.33276635e+03 5.56435989e+03 2.11590807e+03 6 -7.63822270e+03 -7.46981151e+03 -2.36652934e+03 | -7.63822270e+03 -7.46981151e+03 -2.36652934e+03 7 6.43616722e+03 1.22320902e+04 -6.26460130e+03 | 6.43616722e+03 1.22320902e+04 -6.26460130e+03 8 7.53482183e+03 -1.03266386e+04 6.51522257e+03 | 7.53482183e+03 -1.03266386e+04 6.51522257e+03 9 -6.33276635e+03 5.56435989e+03 2.11590807e+03 | -6.33276635e+03 5.56435989e+03 2.11590807e+03 10 -7.63822270e+03 -7.46981151e+03 -2.36652934e+03 | -7.63822270e+03 -7.46981151e+03 -2.36652934e+03 11 6.43616722e+03 1.22320902e+04 -6.26460130e+03 | 6.43616722e+03 1.22320902e+04 -6.26460130e+03 12 7.53482183e+03 -1.03266386e+04 6.51522257e+03 | 7.53482183e+03 -1.03266386e+04 6.51522257e+03 13 -6.33276635e+03 5.56435989e+03 2.11590807e+03 | -6.33276635e+03 5.56435989e+03 2.11590807e+03 14 -7.63822270e+03 -7.46981151e+03 -2.36652934e+03 | -7.63822270e+03 -7.46981151e+03 -2.36652934e+03 15 6.43616722e+03 1.22320902e+04 -6.26460130e+03 | 6.43616722e+03 1.22320902e+04 -6.26460130e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFF (Configuration in file "config-Pt-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1780.93661159 2^p V(r_1,...,r_N) = 1780.93661159 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.32898629e+02 -2.62891764e+02 -4.39896451e+02 | -2.32898629e+02 -2.62891764e+02 -4.39896451e+02 1 -1.13065903e+02 3.00374541e+02 -4.26052065e+02 | -1.13065903e+02 3.00374541e+02 -4.26052065e+02 2 -3.19517587e+03 -3.64740664e+03 3.91573572e+02 | -3.19517587e+03 -3.64740664e+03 3.91573572e+02 3 3.54114041e+03 3.60992386e+03 4.74374943e+02 | 3.54114041e+03 3.60992386e+03 4.74374943e+02 4 -2.32898629e+02 -2.62891764e+02 -4.39896451e+02 | -2.32898629e+02 -2.62891764e+02 -4.39896451e+02 5 -1.13065903e+02 3.00374541e+02 -4.26052065e+02 | -1.13065903e+02 3.00374541e+02 -4.26052065e+02 6 -3.19517587e+03 -3.64740664e+03 3.91573572e+02 | -3.19517587e+03 -3.64740664e+03 3.91573572e+02 7 3.54114041e+03 3.60992386e+03 4.74374943e+02 | 3.54114041e+03 3.60992386e+03 4.74374943e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTT (Configuration in file "config-Pt-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3230.47373091 2^p V(r_1,...,r_N) = 3230.47373091 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.86428176e+02 -1.88212148e+03 -1.64254158e+03 | -1.86428176e+02 -1.88212148e+03 -1.64254158e+03 1 3.13946365e+01 1.86838378e+03 -1.88660316e+03 | 3.13946365e+01 1.86838378e+03 -1.88660316e+03 2 3.51711797e+02 -1.78907044e+03 1.82593058e+03 | 3.51711797e+02 -1.78907044e+03 1.82593058e+03 3 -1.96678258e+02 1.80280814e+03 1.70321416e+03 | -1.96678258e+02 1.80280814e+03 1.70321416e+03 4 -1.86428176e+02 -1.88212148e+03 -1.64254158e+03 | -1.86428176e+02 -1.88212148e+03 -1.64254158e+03 5 3.13946365e+01 1.86838378e+03 -1.88660316e+03 | 3.13946365e+01 1.86838378e+03 -1.88660316e+03 6 3.51711797e+02 -1.78907044e+03 1.82593058e+03 | 3.51711797e+02 -1.78907044e+03 1.82593058e+03 7 -1.96678258e+02 1.80280814e+03 1.70321416e+03 | -1.96678258e+02 1.80280814e+03 1.70321416e+03 8 -1.86428176e+02 -1.88212148e+03 -1.64254158e+03 | -1.86428176e+02 -1.88212148e+03 -1.64254158e+03 9 3.13946365e+01 1.86838378e+03 -1.88660316e+03 | 3.13946365e+01 1.86838378e+03 -1.88660316e+03 10 3.51711797e+02 -1.78907044e+03 1.82593058e+03 | 3.51711797e+02 -1.78907044e+03 1.82593058e+03 11 -1.96678258e+02 1.80280814e+03 1.70321416e+03 | -1.96678258e+02 1.80280814e+03 1.70321416e+03 12 -1.86428176e+02 -1.88212148e+03 -1.64254158e+03 | -1.86428176e+02 -1.88212148e+03 -1.64254158e+03 13 3.13946365e+01 1.86838378e+03 -1.88660316e+03 | 3.13946365e+01 1.86838378e+03 -1.88660316e+03 14 3.51711797e+02 -1.78907044e+03 1.82593058e+03 | 3.51711797e+02 -1.78907044e+03 1.82593058e+03 15 -1.96678258e+02 1.80280814e+03 1.70321416e+03 | -1.96678258e+02 1.80280814e+03 1.70321416e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTF (Configuration in file "config-Pt-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5680.23567419 2^p V(r_1,...,r_N) = 5680.23567419 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.31546595e+03 2.00347534e+03 -5.00831148e+03 | -3.31546595e+03 2.00347534e+03 -5.00831148e+03 1 1.78086184e+03 7.43385304e+02 -1.03143878e+03 | 1.78086184e+03 7.43385304e+02 -1.03143878e+03 2 1.03891617e+04 6.67454460e+03 3.87935140e+03 | 1.03891617e+04 6.67454460e+03 3.87935140e+03 3 -8.85455760e+03 -9.42140524e+03 2.16039887e+03 | -8.85455760e+03 -9.42140524e+03 2.16039887e+03 4 -3.31546595e+03 2.00347534e+03 -5.00831148e+03 | -3.31546595e+03 2.00347534e+03 -5.00831148e+03 5 1.78086184e+03 7.43385304e+02 -1.03143878e+03 | 1.78086184e+03 7.43385304e+02 -1.03143878e+03 6 1.03891617e+04 6.67454460e+03 3.87935140e+03 | 1.03891617e+04 6.67454460e+03 3.87935140e+03 7 -8.85455760e+03 -9.42140524e+03 2.16039887e+03 | -8.85455760e+03 -9.42140524e+03 2.16039887e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FFT (Configuration in file "config-Pt-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1126.87162591 2^p V(r_1,...,r_N) = 1126.87162591 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.18654533e+02 -1.90417001e+03 1.21943192e+03 | -4.18654533e+02 -1.90417001e+03 1.21943192e+03 1 3.84271461e+02 8.82478752e+02 -4.18616461e+02 | 3.84271461e+02 8.82478752e+02 -4.18616461e+02 2 3.95284522e+02 -1.15455213e+03 4.54689615e+02 | 3.95284522e+02 -1.15455213e+03 4.54689615e+02 3 -3.60901450e+02 2.17624339e+03 -1.25550507e+03 | -3.60901450e+02 2.17624339e+03 -1.25550507e+03 4 -4.18654533e+02 -1.90417001e+03 1.21943192e+03 | -4.18654533e+02 -1.90417001e+03 1.21943192e+03 5 3.84271461e+02 8.82478752e+02 -4.18616461e+02 | 3.84271461e+02 8.82478752e+02 -4.18616461e+02 6 3.95284522e+02 -1.15455213e+03 4.54689615e+02 | 3.95284522e+02 -1.15455213e+03 4.54689615e+02 7 -3.60901450e+02 2.17624339e+03 -1.25550507e+03 | -3.60901450e+02 2.17624339e+03 -1.25550507e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pu, PBC = TTT (Configuration in file "config-Pu-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 183738816.537 2^p V(r_1,...,r_N) = 183738816.537 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.10845850e+07 -7.76121522e+06 -1.50693064e+07 | -1.10845850e+07 -7.76121522e+06 -1.50693064e+07 1 5.13794593e+07 1.79142241e+08 -1.57124525e+08 | 5.13794593e+07 1.79142241e+08 -1.57124525e+08 2 -1.34537961e+07 -1.99466006e+08 1.53303624e+08 | -1.34537961e+07 -1.99466006e+08 1.53303624e+08 3 -2.68410782e+07 2.80849801e+07 1.88902079e+07 | -2.68410782e+07 2.80849801e+07 1.88902079e+07 4 -1.10845850e+07 -7.76121522e+06 -1.50693064e+07 | -1.10845850e+07 -7.76121522e+06 -1.50693064e+07 5 5.13794593e+07 1.79142241e+08 -1.57124525e+08 | 5.13794593e+07 1.79142241e+08 -1.57124525e+08 6 -1.34537961e+07 -1.99466006e+08 1.53303624e+08 | -1.34537961e+07 -1.99466006e+08 1.53303624e+08 7 -2.68410782e+07 2.80849801e+07 1.88902079e+07 | -2.68410782e+07 2.80849801e+07 1.88902079e+07 8 -1.10845850e+07 -7.76121522e+06 -1.50693064e+07 | -1.10845850e+07 -7.76121522e+06 -1.50693064e+07 9 5.13794593e+07 1.79142241e+08 -1.57124525e+08 | 5.13794593e+07 1.79142241e+08 -1.57124525e+08 10 -1.34537961e+07 -1.99466006e+08 1.53303624e+08 | -1.34537961e+07 -1.99466006e+08 1.53303624e+08 11 -2.68410782e+07 2.80849801e+07 1.88902079e+07 | -2.68410782e+07 2.80849801e+07 1.88902079e+07 12 -1.10845850e+07 -7.76121522e+06 -1.50693064e+07 | -1.10845850e+07 -7.76121522e+06 -1.50693064e+07 13 5.13794593e+07 1.79142241e+08 -1.57124525e+08 | 5.13794593e+07 1.79142241e+08 -1.57124525e+08 14 -1.34537961e+07 -1.99466006e+08 1.53303624e+08 | -1.34537961e+07 -1.99466006e+08 1.53303624e+08 15 -2.68410782e+07 2.80849801e+07 1.88902079e+07 | -2.68410782e+07 2.80849801e+07 1.88902079e+07 16 -1.10845850e+07 -7.76121522e+06 -1.50693064e+07 | -1.10845850e+07 -7.76121522e+06 -1.50693064e+07 17 5.13794593e+07 1.79142241e+08 -1.57124525e+08 | 5.13794593e+07 1.79142241e+08 -1.57124525e+08 18 -1.34537961e+07 -1.99466006e+08 1.53303624e+08 | -1.34537961e+07 -1.99466006e+08 1.53303624e+08 19 -2.68410782e+07 2.80849801e+07 1.88902079e+07 | -2.68410782e+07 2.80849801e+07 1.88902079e+07 20 -1.10845850e+07 -7.76121522e+06 -1.50693064e+07 | -1.10845850e+07 -7.76121522e+06 -1.50693064e+07 21 5.13794593e+07 1.79142241e+08 -1.57124525e+08 | 5.13794593e+07 1.79142241e+08 -1.57124525e+08 22 -1.34537961e+07 -1.99466006e+08 1.53303624e+08 | -1.34537961e+07 -1.99466006e+08 1.53303624e+08 23 -2.68410782e+07 2.80849801e+07 1.88902079e+07 | -2.68410782e+07 2.80849801e+07 1.88902079e+07 24 -1.10845850e+07 -7.76121522e+06 -1.50693064e+07 | -1.10845850e+07 -7.76121522e+06 -1.50693064e+07 25 5.13794593e+07 1.79142241e+08 -1.57124525e+08 | 5.13794593e+07 1.79142241e+08 -1.57124525e+08 26 -1.34537961e+07 -1.99466006e+08 1.53303624e+08 | -1.34537961e+07 -1.99466006e+08 1.53303624e+08 27 -2.68410782e+07 2.80849801e+07 1.88902079e+07 | -2.68410782e+07 2.80849801e+07 1.88902079e+07 28 -1.10845850e+07 -7.76121522e+06 -1.50693064e+07 | -1.10845850e+07 -7.76121522e+06 -1.50693064e+07 29 5.13794593e+07 1.79142241e+08 -1.57124525e+08 | 5.13794593e+07 1.79142241e+08 -1.57124525e+08 30 -1.34537961e+07 -1.99466006e+08 1.53303624e+08 | -1.34537961e+07 -1.99466006e+08 1.53303624e+08 31 -2.68410782e+07 2.80849801e+07 1.88902079e+07 | -2.68410782e+07 2.80849801e+07 1.88902079e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pu, PBC = TTF (Configuration in file "config-Pu-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 45156.2339627 2^p V(r_1,...,r_N) = 45156.2339627 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.80587201e+04 -2.11080385e+04 -3.03562045e+03 | 1.80587201e+04 -2.11080385e+04 -3.03562045e+03 1 -1.74425764e+04 2.05406656e+04 -3.43624645e+03 | -1.74425764e+04 2.05406656e+04 -3.43624645e+03 2 1.74224644e+04 1.11894702e+04 2.52718802e+03 | 1.74224644e+04 1.11894702e+04 2.52718802e+03 3 -1.80386081e+04 -1.06220973e+04 3.94467889e+03 | -1.80386081e+04 -1.06220973e+04 3.94467889e+03 4 1.80587201e+04 -2.11080385e+04 -3.03562045e+03 | 1.80587201e+04 -2.11080385e+04 -3.03562045e+03 5 -1.74425764e+04 2.05406656e+04 -3.43624645e+03 | -1.74425764e+04 2.05406656e+04 -3.43624645e+03 6 1.74224644e+04 1.11894702e+04 2.52718802e+03 | 1.74224644e+04 1.11894702e+04 2.52718802e+03 7 -1.80386081e+04 -1.06220973e+04 3.94467889e+03 | -1.80386081e+04 -1.06220973e+04 3.94467889e+03 8 1.80587201e+04 -2.11080385e+04 -3.03562045e+03 | 1.80587201e+04 -2.11080385e+04 -3.03562045e+03 9 -1.74425764e+04 2.05406656e+04 -3.43624645e+03 | -1.74425764e+04 2.05406656e+04 -3.43624645e+03 10 1.74224644e+04 1.11894702e+04 2.52718802e+03 | 1.74224644e+04 1.11894702e+04 2.52718802e+03 11 -1.80386081e+04 -1.06220973e+04 3.94467889e+03 | -1.80386081e+04 -1.06220973e+04 3.94467889e+03 12 1.80587201e+04 -2.11080385e+04 -3.03562045e+03 | 1.80587201e+04 -2.11080385e+04 -3.03562045e+03 13 -1.74425764e+04 2.05406656e+04 -3.43624645e+03 | -1.74425764e+04 2.05406656e+04 -3.43624645e+03 14 1.74224644e+04 1.11894702e+04 2.52718802e+03 | 1.74224644e+04 1.11894702e+04 2.52718802e+03 15 -1.80386081e+04 -1.06220973e+04 3.94467889e+03 | -1.80386081e+04 -1.06220973e+04 3.94467889e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pu, PBC = TFT (Configuration in file "config-Pu-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 49726.2085336 2^p V(r_1,...,r_N) = 49726.2085336 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.42610603e+04 -1.53249156e+04 1.19067436e+04 | 1.42610603e+04 -1.53249156e+04 1.19067436e+04 1 -1.63362473e+04 1.87804564e+04 1.33404646e+04 | -1.63362473e+04 1.87804564e+04 1.33404646e+04 2 -9.13857599e+03 -1.23908263e+04 -1.45878618e+04 | -9.13857599e+03 -1.23908263e+04 -1.45878618e+04 3 1.12137629e+04 8.93528548e+03 -1.06593464e+04 | 1.12137629e+04 8.93528548e+03 -1.06593464e+04 4 1.42610603e+04 -1.53249156e+04 1.19067436e+04 | 1.42610603e+04 -1.53249156e+04 1.19067436e+04 5 -1.63362473e+04 1.87804564e+04 1.33404646e+04 | -1.63362473e+04 1.87804564e+04 1.33404646e+04 6 -9.13857599e+03 -1.23908263e+04 -1.45878618e+04 | -9.13857599e+03 -1.23908263e+04 -1.45878618e+04 7 1.12137629e+04 8.93528548e+03 -1.06593464e+04 | 1.12137629e+04 8.93528548e+03 -1.06593464e+04 8 1.42610603e+04 -1.53249156e+04 1.19067436e+04 | 1.42610603e+04 -1.53249156e+04 1.19067436e+04 9 -1.63362473e+04 1.87804564e+04 1.33404646e+04 | -1.63362473e+04 1.87804564e+04 1.33404646e+04 10 -9.13857599e+03 -1.23908263e+04 -1.45878618e+04 | -9.13857599e+03 -1.23908263e+04 -1.45878618e+04 11 1.12137629e+04 8.93528548e+03 -1.06593464e+04 | 1.12137629e+04 8.93528548e+03 -1.06593464e+04 12 1.42610603e+04 -1.53249156e+04 1.19067436e+04 | 1.42610603e+04 -1.53249156e+04 1.19067436e+04 13 -1.63362473e+04 1.87804564e+04 1.33404646e+04 | -1.63362473e+04 1.87804564e+04 1.33404646e+04 14 -9.13857599e+03 -1.23908263e+04 -1.45878618e+04 | -9.13857599e+03 -1.23908263e+04 -1.45878618e+04 15 1.12137629e+04 8.93528548e+03 -1.06593464e+04 | 1.12137629e+04 8.93528548e+03 -1.06593464e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pu, PBC = TFF (Configuration in file "config-Pu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 15139.4000584 2^p V(r_1,...,r_N) = 15139.4000584 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.00115423e+04 -1.68458464e+04 -6.77896524e+03 | 1.00115423e+04 -1.68458464e+04 -6.77896524e+03 1 -1.97973615e+04 1.46079722e+04 -1.13051316e+04 | -1.97973615e+04 1.46079722e+04 -1.13051316e+04 2 2.05837945e+03 -2.68294013e+03 3.76531360e+03 | 2.05837945e+03 -2.68294013e+03 3.76531360e+03 3 7.72743978e+03 4.92081432e+03 1.43187832e+04 | 7.72743978e+03 4.92081432e+03 1.43187832e+04 4 1.00115423e+04 -1.68458464e+04 -6.77896524e+03 | 1.00115423e+04 -1.68458464e+04 -6.77896524e+03 5 -1.97973615e+04 1.46079722e+04 -1.13051316e+04 | -1.97973615e+04 1.46079722e+04 -1.13051316e+04 6 2.05837945e+03 -2.68294013e+03 3.76531360e+03 | 2.05837945e+03 -2.68294013e+03 3.76531360e+03 7 7.72743978e+03 4.92081432e+03 1.43187832e+04 | 7.72743978e+03 4.92081432e+03 1.43187832e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pu, PBC = FTT (Configuration in file "config-Pu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 34125.5981276 2^p V(r_1,...,r_N) = 34125.5981276 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.28175254e+03 -6.40395217e+03 7.47739626e+03 | -4.28175254e+03 -6.40395217e+03 7.47739626e+03 1 1.11877731e+04 8.04538803e+03 1.30549008e+04 | 1.11877731e+04 8.04538803e+03 1.30549008e+04 2 5.49581455e+03 -1.10987995e+04 -8.62905615e+03 | 5.49581455e+03 -1.10987995e+04 -8.62905615e+03 3 -1.24018351e+04 9.45736364e+03 -1.19032409e+04 | -1.24018351e+04 9.45736364e+03 -1.19032409e+04 4 -4.28175254e+03 -6.40395217e+03 7.47739626e+03 | -4.28175254e+03 -6.40395217e+03 7.47739626e+03 5 1.11877731e+04 8.04538803e+03 1.30549008e+04 | 1.11877731e+04 8.04538803e+03 1.30549008e+04 6 5.49581455e+03 -1.10987995e+04 -8.62905615e+03 | 5.49581455e+03 -1.10987995e+04 -8.62905615e+03 7 -1.24018351e+04 9.45736364e+03 -1.19032409e+04 | -1.24018351e+04 9.45736364e+03 -1.19032409e+04 8 -4.28175254e+03 -6.40395217e+03 7.47739626e+03 | -4.28175254e+03 -6.40395217e+03 7.47739626e+03 9 1.11877731e+04 8.04538803e+03 1.30549008e+04 | 1.11877731e+04 8.04538803e+03 1.30549008e+04 10 5.49581455e+03 -1.10987995e+04 -8.62905615e+03 | 5.49581455e+03 -1.10987995e+04 -8.62905615e+03 11 -1.24018351e+04 9.45736364e+03 -1.19032409e+04 | -1.24018351e+04 9.45736364e+03 -1.19032409e+04 12 -4.28175254e+03 -6.40395217e+03 7.47739626e+03 | -4.28175254e+03 -6.40395217e+03 7.47739626e+03 13 1.11877731e+04 8.04538803e+03 1.30549008e+04 | 1.11877731e+04 8.04538803e+03 1.30549008e+04 14 5.49581455e+03 -1.10987995e+04 -8.62905615e+03 | 5.49581455e+03 -1.10987995e+04 -8.62905615e+03 15 -1.24018351e+04 9.45736364e+03 -1.19032409e+04 | -1.24018351e+04 9.45736364e+03 -1.19032409e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pu, PBC = FTF (Configuration in file "config-Pu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 15150.8124809 2^p V(r_1,...,r_N) = 15150.8124809 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.69403710e+03 -5.26076386e+03 -6.98969061e+03 | -9.69403710e+03 -5.26076386e+03 -6.98969061e+03 1 2.10679304e+04 7.19000961e+03 -1.39637269e+04 | 2.10679304e+04 7.19000961e+03 -1.39637269e+04 2 3.53282660e+03 -4.05125805e+03 5.19745236e+03 | 3.53282660e+03 -4.05125805e+03 5.19745236e+03 3 -1.49067199e+04 2.12201231e+03 1.57559652e+04 | -1.49067199e+04 2.12201231e+03 1.57559652e+04 4 -9.69403710e+03 -5.26076386e+03 -6.98969061e+03 | -9.69403710e+03 -5.26076386e+03 -6.98969061e+03 5 2.10679304e+04 7.19000961e+03 -1.39637269e+04 | 2.10679304e+04 7.19000961e+03 -1.39637269e+04 6 3.53282660e+03 -4.05125805e+03 5.19745236e+03 | 3.53282660e+03 -4.05125805e+03 5.19745236e+03 7 -1.49067199e+04 2.12201231e+03 1.57559652e+04 | -1.49067199e+04 2.12201231e+03 1.57559652e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pu, PBC = FFT (Configuration in file "config-Pu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25497.6165227 2^p V(r_1,...,r_N) = 25497.6165227 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.82886285e+03 -5.03362050e+04 3.75232350e+04 | -9.82886285e+03 -5.03362050e+04 3.75232350e+04 1 7.54007172e+03 9.10452328e+03 -6.17855648e+03 | 7.54007172e+03 9.10452328e+03 -6.17855648e+03 2 4.00319134e+03 -7.38711044e+03 3.85575630e+03 | 4.00319134e+03 -7.38711044e+03 3.85575630e+03 3 -1.71440020e+03 4.86187922e+04 -3.52004348e+04 | -1.71440020e+03 4.86187922e+04 -3.52004348e+04 4 -9.82886285e+03 -5.03362050e+04 3.75232350e+04 | -9.82886285e+03 -5.03362050e+04 3.75232350e+04 5 7.54007172e+03 9.10452328e+03 -6.17855648e+03 | 7.54007172e+03 9.10452328e+03 -6.17855648e+03 6 4.00319134e+03 -7.38711044e+03 3.85575630e+03 | 4.00319134e+03 -7.38711044e+03 3.85575630e+03 7 -1.71440020e+03 4.86187922e+04 -3.52004348e+04 | -1.71440020e+03 4.86187922e+04 -3.52004348e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ra, PBC = TTT (Configuration in file "config-Ra-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 28888124310.8 2^p V(r_1,...,r_N) = 28888124310.8 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.87745282e+10 -1.21145340e+10 -4.59521062e+09 | -2.87745282e+10 -1.21145340e+10 -4.59521062e+09 1 2.93344320e+10 1.15565275e+10 3.00355348e+09 | 2.93344320e+10 1.15565275e+10 3.00355348e+09 2 7.98061392e+09 -1.81833000e+10 8.23204343e+09 | 7.98061392e+09 -1.81833000e+10 8.23204343e+09 3 -8.54051771e+09 1.87413065e+10 -6.64038629e+09 | -8.54051771e+09 1.87413065e+10 -6.64038629e+09 4 -2.87745282e+10 -1.21145340e+10 -4.59521062e+09 | -2.87745282e+10 -1.21145340e+10 -4.59521062e+09 5 2.93344320e+10 1.15565275e+10 3.00355348e+09 | 2.93344320e+10 1.15565275e+10 3.00355348e+09 6 7.98061392e+09 -1.81833000e+10 8.23204343e+09 | 7.98061392e+09 -1.81833000e+10 8.23204343e+09 7 -8.54051771e+09 1.87413065e+10 -6.64038629e+09 | -8.54051771e+09 1.87413065e+10 -6.64038629e+09 8 -2.87745282e+10 -1.21145340e+10 -4.59521062e+09 | -2.87745282e+10 -1.21145340e+10 -4.59521062e+09 9 2.93344320e+10 1.15565275e+10 3.00355348e+09 | 2.93344320e+10 1.15565275e+10 3.00355348e+09 10 7.98061392e+09 -1.81833000e+10 8.23204343e+09 | 7.98061392e+09 -1.81833000e+10 8.23204343e+09 11 -8.54051771e+09 1.87413065e+10 -6.64038629e+09 | -8.54051771e+09 1.87413065e+10 -6.64038629e+09 12 -2.87745282e+10 -1.21145340e+10 -4.59521062e+09 | -2.87745282e+10 -1.21145340e+10 -4.59521062e+09 13 2.93344320e+10 1.15565275e+10 3.00355348e+09 | 2.93344320e+10 1.15565275e+10 3.00355348e+09 14 7.98061392e+09 -1.81833000e+10 8.23204343e+09 | 7.98061392e+09 -1.81833000e+10 8.23204343e+09 15 -8.54051771e+09 1.87413065e+10 -6.64038629e+09 | -8.54051771e+09 1.87413065e+10 -6.64038629e+09 16 -2.87745282e+10 -1.21145340e+10 -4.59521062e+09 | -2.87745282e+10 -1.21145340e+10 -4.59521062e+09 17 2.93344320e+10 1.15565275e+10 3.00355348e+09 | 2.93344320e+10 1.15565275e+10 3.00355348e+09 18 7.98061392e+09 -1.81833000e+10 8.23204343e+09 | 7.98061392e+09 -1.81833000e+10 8.23204343e+09 19 -8.54051771e+09 1.87413065e+10 -6.64038629e+09 | -8.54051771e+09 1.87413065e+10 -6.64038629e+09 20 -2.87745282e+10 -1.21145340e+10 -4.59521062e+09 | -2.87745282e+10 -1.21145340e+10 -4.59521062e+09 21 2.93344320e+10 1.15565275e+10 3.00355348e+09 | 2.93344320e+10 1.15565275e+10 3.00355348e+09 22 7.98061392e+09 -1.81833000e+10 8.23204343e+09 | 7.98061392e+09 -1.81833000e+10 8.23204343e+09 23 -8.54051771e+09 1.87413065e+10 -6.64038629e+09 | -8.54051771e+09 1.87413065e+10 -6.64038629e+09 24 -2.87745282e+10 -1.21145340e+10 -4.59521062e+09 | -2.87745282e+10 -1.21145340e+10 -4.59521062e+09 25 2.93344320e+10 1.15565275e+10 3.00355348e+09 | 2.93344320e+10 1.15565275e+10 3.00355348e+09 26 7.98061392e+09 -1.81833000e+10 8.23204343e+09 | 7.98061392e+09 -1.81833000e+10 8.23204343e+09 27 -8.54051771e+09 1.87413065e+10 -6.64038629e+09 | -8.54051771e+09 1.87413065e+10 -6.64038629e+09 28 -2.87745282e+10 -1.21145340e+10 -4.59521062e+09 | -2.87745282e+10 -1.21145340e+10 -4.59521062e+09 29 2.93344320e+10 1.15565275e+10 3.00355348e+09 | 2.93344320e+10 1.15565275e+10 3.00355348e+09 30 7.98061392e+09 -1.81833000e+10 8.23204343e+09 | 7.98061392e+09 -1.81833000e+10 8.23204343e+09 31 -8.54051771e+09 1.87413065e+10 -6.64038629e+09 | -8.54051771e+09 1.87413065e+10 -6.64038629e+09 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ra, PBC = TTF (Configuration in file "config-Ra-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1219572.25951 2^p V(r_1,...,r_N) = 1219572.25951 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.16245467e+05 -6.08210667e+05 -6.76325474e+05 | 2.16245467e+05 -6.08210667e+05 -6.76325474e+05 1 -3.50006651e+05 1.57267585e+05 -3.69072496e+05 | -3.50006651e+05 1.57267585e+05 -3.69072496e+05 2 -4.50950447e+04 -1.11517298e+05 1.07611780e+05 | -4.50950447e+04 -1.11517298e+05 1.07611780e+05 3 1.78856229e+05 5.62460380e+05 9.37786191e+05 | 1.78856229e+05 5.62460380e+05 9.37786191e+05 4 2.16245467e+05 -6.08210667e+05 -6.76325474e+05 | 2.16245467e+05 -6.08210667e+05 -6.76325474e+05 5 -3.50006651e+05 1.57267585e+05 -3.69072496e+05 | -3.50006651e+05 1.57267585e+05 -3.69072496e+05 6 -4.50950447e+04 -1.11517298e+05 1.07611780e+05 | -4.50950447e+04 -1.11517298e+05 1.07611780e+05 7 1.78856229e+05 5.62460380e+05 9.37786191e+05 | 1.78856229e+05 5.62460380e+05 9.37786191e+05 8 2.16245467e+05 -6.08210667e+05 -6.76325474e+05 | 2.16245467e+05 -6.08210667e+05 -6.76325474e+05 9 -3.50006651e+05 1.57267585e+05 -3.69072496e+05 | -3.50006651e+05 1.57267585e+05 -3.69072496e+05 10 -4.50950447e+04 -1.11517298e+05 1.07611780e+05 | -4.50950447e+04 -1.11517298e+05 1.07611780e+05 11 1.78856229e+05 5.62460380e+05 9.37786191e+05 | 1.78856229e+05 5.62460380e+05 9.37786191e+05 12 2.16245467e+05 -6.08210667e+05 -6.76325474e+05 | 2.16245467e+05 -6.08210667e+05 -6.76325474e+05 13 -3.50006651e+05 1.57267585e+05 -3.69072496e+05 | -3.50006651e+05 1.57267585e+05 -3.69072496e+05 14 -4.50950447e+04 -1.11517298e+05 1.07611780e+05 | -4.50950447e+04 -1.11517298e+05 1.07611780e+05 15 1.78856229e+05 5.62460380e+05 9.37786191e+05 | 1.78856229e+05 5.62460380e+05 9.37786191e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ra, PBC = TFT (Configuration in file "config-Ra-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 789275.373774 2^p V(r_1,...,r_N) = 789275.373774 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.55700814e+04 -2.00586612e+05 5.01786832e+04 | -7.55700814e+04 -2.00586612e+05 5.01786832e+04 1 -1.43202960e+05 1.87747589e+05 -2.77603446e+04 | -1.43202960e+05 1.87747589e+05 -2.77603446e+04 2 7.67553851e+04 -1.57585640e+05 -1.59845087e+05 | 7.67553851e+04 -1.57585640e+05 -1.59845087e+05 3 1.42017657e+05 1.70424663e+05 1.37426748e+05 | 1.42017657e+05 1.70424663e+05 1.37426748e+05 4 -7.55700814e+04 -2.00586612e+05 5.01786832e+04 | -7.55700814e+04 -2.00586612e+05 5.01786832e+04 5 -1.43202960e+05 1.87747589e+05 -2.77603446e+04 | -1.43202960e+05 1.87747589e+05 -2.77603446e+04 6 7.67553851e+04 -1.57585640e+05 -1.59845087e+05 | 7.67553851e+04 -1.57585640e+05 -1.59845087e+05 7 1.42017657e+05 1.70424663e+05 1.37426748e+05 | 1.42017657e+05 1.70424663e+05 1.37426748e+05 8 -7.55700814e+04 -2.00586612e+05 5.01786832e+04 | -7.55700814e+04 -2.00586612e+05 5.01786832e+04 9 -1.43202960e+05 1.87747589e+05 -2.77603446e+04 | -1.43202960e+05 1.87747589e+05 -2.77603446e+04 10 7.67553851e+04 -1.57585640e+05 -1.59845087e+05 | 7.67553851e+04 -1.57585640e+05 -1.59845087e+05 11 1.42017657e+05 1.70424663e+05 1.37426748e+05 | 1.42017657e+05 1.70424663e+05 1.37426748e+05 12 -7.55700814e+04 -2.00586612e+05 5.01786832e+04 | -7.55700814e+04 -2.00586612e+05 5.01786832e+04 13 -1.43202960e+05 1.87747589e+05 -2.77603446e+04 | -1.43202960e+05 1.87747589e+05 -2.77603446e+04 14 7.67553851e+04 -1.57585640e+05 -1.59845087e+05 | 7.67553851e+04 -1.57585640e+05 -1.59845087e+05 15 1.42017657e+05 1.70424663e+05 1.37426748e+05 | 1.42017657e+05 1.70424663e+05 1.37426748e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ra, PBC = TFF (Configuration in file "config-Ra-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 763115.370404 2^p V(r_1,...,r_N) = 763115.370404 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.74981535e+05 -1.70595762e+05 -5.51254201e+05 | -4.74981535e+05 -1.70595762e+05 -5.51254201e+05 1 4.88112722e+05 4.28312786e+05 -8.72815411e+05 | 4.88112722e+05 4.28312786e+05 -8.72815411e+05 2 4.94430000e+05 -3.74067527e+05 7.60367653e+05 | 4.94430000e+05 -3.74067527e+05 7.60367653e+05 3 -5.07561186e+05 1.16350503e+05 6.63701958e+05 | -5.07561186e+05 1.16350503e+05 6.63701958e+05 4 -4.74981535e+05 -1.70595762e+05 -5.51254201e+05 | -4.74981535e+05 -1.70595762e+05 -5.51254201e+05 5 4.88112722e+05 4.28312786e+05 -8.72815411e+05 | 4.88112722e+05 4.28312786e+05 -8.72815411e+05 6 4.94430000e+05 -3.74067527e+05 7.60367653e+05 | 4.94430000e+05 -3.74067527e+05 7.60367653e+05 7 -5.07561186e+05 1.16350503e+05 6.63701958e+05 | -5.07561186e+05 1.16350503e+05 6.63701958e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ra, PBC = FTT (Configuration in file "config-Ra-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1594083.33679 2^p V(r_1,...,r_N) = 1594083.33679 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.23033342e+05 -2.49755406e+05 5.00604979e+05 | -5.23033342e+05 -2.49755406e+05 5.00604979e+05 1 3.35055495e+05 -1.18433073e+05 5.55626769e+05 | 3.35055495e+05 -1.18433073e+05 5.55626769e+05 2 5.12896441e+05 7.32026111e+04 -7.50093916e+05 | 5.12896441e+05 7.32026111e+04 -7.50093916e+05 3 -3.24918594e+05 2.94985868e+05 -3.06137832e+05 | -3.24918594e+05 2.94985868e+05 -3.06137832e+05 4 -5.23033342e+05 -2.49755406e+05 5.00604979e+05 | -5.23033342e+05 -2.49755406e+05 5.00604979e+05 5 3.35055495e+05 -1.18433073e+05 5.55626769e+05 | 3.35055495e+05 -1.18433073e+05 5.55626769e+05 6 5.12896441e+05 7.32026111e+04 -7.50093916e+05 | 5.12896441e+05 7.32026111e+04 -7.50093916e+05 7 -3.24918594e+05 2.94985868e+05 -3.06137832e+05 | -3.24918594e+05 2.94985868e+05 -3.06137832e+05 8 -5.23033342e+05 -2.49755406e+05 5.00604979e+05 | -5.23033342e+05 -2.49755406e+05 5.00604979e+05 9 3.35055495e+05 -1.18433073e+05 5.55626769e+05 | 3.35055495e+05 -1.18433073e+05 5.55626769e+05 10 5.12896441e+05 7.32026111e+04 -7.50093916e+05 | 5.12896441e+05 7.32026111e+04 -7.50093916e+05 11 -3.24918594e+05 2.94985868e+05 -3.06137832e+05 | -3.24918594e+05 2.94985868e+05 -3.06137832e+05 12 -5.23033342e+05 -2.49755406e+05 5.00604979e+05 | -5.23033342e+05 -2.49755406e+05 5.00604979e+05 13 3.35055495e+05 -1.18433073e+05 5.55626769e+05 | 3.35055495e+05 -1.18433073e+05 5.55626769e+05 14 5.12896441e+05 7.32026111e+04 -7.50093916e+05 | 5.12896441e+05 7.32026111e+04 -7.50093916e+05 15 -3.24918594e+05 2.94985868e+05 -3.06137832e+05 | -3.24918594e+05 2.94985868e+05 -3.06137832e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ra, PBC = FTF (Configuration in file "config-Ra-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 639405.177636 2^p V(r_1,...,r_N) = 639405.177636 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.59238924e+05 -4.60874768e+05 -4.04206752e+05 | -7.59238924e+05 -4.60874768e+05 -4.04206752e+05 1 6.63431130e+05 5.22358763e+05 -2.02267022e+05 | 6.63431130e+05 5.22358763e+05 -2.02267022e+05 2 4.46267954e+05 -2.22949521e+05 3.88232943e+05 | 4.46267954e+05 -2.22949521e+05 3.88232943e+05 3 -3.50460160e+05 1.61465526e+05 2.18240830e+05 | -3.50460160e+05 1.61465526e+05 2.18240830e+05 4 -7.59238924e+05 -4.60874768e+05 -4.04206752e+05 | -7.59238924e+05 -4.60874768e+05 -4.04206752e+05 5 6.63431130e+05 5.22358763e+05 -2.02267022e+05 | 6.63431130e+05 5.22358763e+05 -2.02267022e+05 6 4.46267954e+05 -2.22949521e+05 3.88232943e+05 | 4.46267954e+05 -2.22949521e+05 3.88232943e+05 7 -3.50460160e+05 1.61465526e+05 2.18240830e+05 | -3.50460160e+05 1.61465526e+05 2.18240830e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ra, PBC = FFT (Configuration in file "config-Ra-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 406470.219694 2^p V(r_1,...,r_N) = 406470.219694 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.23999443e+05 -1.38310895e+05 4.65147927e+04 | -2.23999443e+05 -1.38310895e+05 4.65147927e+04 1 2.95966195e+05 3.43213721e+05 2.92227304e+05 | 2.95966195e+05 3.43213721e+05 2.92227304e+05 2 1.86316266e+05 -3.58074018e+05 -1.89603886e+05 | 1.86316266e+05 -3.58074018e+05 -1.89603886e+05 3 -2.58283017e+05 1.53171191e+05 -1.49138210e+05 | -2.58283017e+05 1.53171191e+05 -1.49138210e+05 4 -2.23999443e+05 -1.38310895e+05 4.65147927e+04 | -2.23999443e+05 -1.38310895e+05 4.65147927e+04 5 2.95966195e+05 3.43213721e+05 2.92227304e+05 | 2.95966195e+05 3.43213721e+05 2.92227304e+05 6 1.86316266e+05 -3.58074018e+05 -1.89603886e+05 | 1.86316266e+05 -3.58074018e+05 -1.89603886e+05 7 -2.58283017e+05 1.53171191e+05 -1.49138210e+05 | -2.58283017e+05 1.53171191e+05 -1.49138210e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = TTT (Configuration in file "config-Rb-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 62237828634.6 2^p V(r_1,...,r_N) = 62237828634.6 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.69453643e+10 -5.23155124e+09 -1.85451087e+10 | -2.69453643e+10 -5.23155124e+09 -1.85451087e+10 1 5.06054319e+08 7.27612135e+08 -1.25157075e+09 | 5.06054319e+08 7.27612135e+08 -1.25157075e+09 2 8.13998293e+10 -8.39508764e+10 -1.02061973e+10 | 8.13998293e+10 -8.39508764e+10 -1.02061973e+10 3 -5.49605194e+10 8.84548155e+10 3.00028768e+10 | -5.49605194e+10 8.84548155e+10 3.00028768e+10 4 -2.69453643e+10 -5.23155124e+09 -1.85451087e+10 | -2.69453643e+10 -5.23155124e+09 -1.85451087e+10 5 5.06054319e+08 7.27612135e+08 -1.25157075e+09 | 5.06054319e+08 7.27612135e+08 -1.25157075e+09 6 8.13998293e+10 -8.39508764e+10 -1.02061973e+10 | 8.13998293e+10 -8.39508764e+10 -1.02061973e+10 7 -5.49605194e+10 8.84548155e+10 3.00028768e+10 | -5.49605194e+10 8.84548155e+10 3.00028768e+10 8 -2.69453643e+10 -5.23155124e+09 -1.85451087e+10 | -2.69453643e+10 -5.23155124e+09 -1.85451087e+10 9 5.06054319e+08 7.27612135e+08 -1.25157075e+09 | 5.06054319e+08 7.27612135e+08 -1.25157075e+09 10 8.13998293e+10 -8.39508764e+10 -1.02061973e+10 | 8.13998293e+10 -8.39508764e+10 -1.02061973e+10 11 -5.49605194e+10 8.84548155e+10 3.00028768e+10 | -5.49605194e+10 8.84548155e+10 3.00028768e+10 12 -2.69453643e+10 -5.23155124e+09 -1.85451087e+10 | -2.69453643e+10 -5.23155124e+09 -1.85451087e+10 13 5.06054319e+08 7.27612135e+08 -1.25157075e+09 | 5.06054319e+08 7.27612135e+08 -1.25157075e+09 14 8.13998293e+10 -8.39508764e+10 -1.02061973e+10 | 8.13998293e+10 -8.39508764e+10 -1.02061973e+10 15 -5.49605194e+10 8.84548155e+10 3.00028768e+10 | -5.49605194e+10 8.84548155e+10 3.00028768e+10 16 -2.69453643e+10 -5.23155124e+09 -1.85451087e+10 | -2.69453643e+10 -5.23155124e+09 -1.85451087e+10 17 5.06054319e+08 7.27612135e+08 -1.25157075e+09 | 5.06054319e+08 7.27612135e+08 -1.25157075e+09 18 8.13998293e+10 -8.39508764e+10 -1.02061973e+10 | 8.13998293e+10 -8.39508764e+10 -1.02061973e+10 19 -5.49605194e+10 8.84548155e+10 3.00028768e+10 | -5.49605194e+10 8.84548155e+10 3.00028768e+10 20 -2.69453643e+10 -5.23155124e+09 -1.85451087e+10 | -2.69453643e+10 -5.23155124e+09 -1.85451087e+10 21 5.06054319e+08 7.27612135e+08 -1.25157075e+09 | 5.06054319e+08 7.27612135e+08 -1.25157075e+09 22 8.13998293e+10 -8.39508764e+10 -1.02061973e+10 | 8.13998293e+10 -8.39508764e+10 -1.02061973e+10 23 -5.49605194e+10 8.84548155e+10 3.00028768e+10 | -5.49605194e+10 8.84548155e+10 3.00028768e+10 24 -2.69453643e+10 -5.23155124e+09 -1.85451087e+10 | -2.69453643e+10 -5.23155124e+09 -1.85451087e+10 25 5.06054319e+08 7.27612135e+08 -1.25157075e+09 | 5.06054319e+08 7.27612135e+08 -1.25157075e+09 26 8.13998293e+10 -8.39508764e+10 -1.02061973e+10 | 8.13998293e+10 -8.39508764e+10 -1.02061973e+10 27 -5.49605194e+10 8.84548155e+10 3.00028768e+10 | -5.49605194e+10 8.84548155e+10 3.00028768e+10 28 -2.69453643e+10 -5.23155124e+09 -1.85451087e+10 | -2.69453643e+10 -5.23155124e+09 -1.85451087e+10 29 5.06054319e+08 7.27612135e+08 -1.25157075e+09 | 5.06054319e+08 7.27612135e+08 -1.25157075e+09 30 8.13998293e+10 -8.39508764e+10 -1.02061973e+10 | 8.13998293e+10 -8.39508764e+10 -1.02061973e+10 31 -5.49605194e+10 8.84548155e+10 3.00028768e+10 | -5.49605194e+10 8.84548155e+10 3.00028768e+10 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = TTF (Configuration in file "config-Rb-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1357050.94445 2^p V(r_1,...,r_N) = 1357050.94445 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.23401910e+05 -3.97392327e+05 -3.26061550e+05 | 5.23401910e+05 -3.97392327e+05 -3.26061550e+05 1 -2.67052059e+05 2.48778635e+05 -1.69620704e+05 | -2.67052059e+05 2.48778635e+05 -1.69620704e+05 2 -1.22117319e+06 -1.08541340e+06 2.22601401e+05 | -1.22117319e+06 -1.08541340e+06 2.22601401e+05 3 9.64823334e+05 1.23402709e+06 2.73080853e+05 | 9.64823334e+05 1.23402709e+06 2.73080853e+05 4 5.23401910e+05 -3.97392327e+05 -3.26061550e+05 | 5.23401910e+05 -3.97392327e+05 -3.26061550e+05 5 -2.67052059e+05 2.48778635e+05 -1.69620704e+05 | -2.67052059e+05 2.48778635e+05 -1.69620704e+05 6 -1.22117319e+06 -1.08541340e+06 2.22601401e+05 | -1.22117319e+06 -1.08541340e+06 2.22601401e+05 7 9.64823334e+05 1.23402709e+06 2.73080853e+05 | 9.64823334e+05 1.23402709e+06 2.73080853e+05 8 5.23401910e+05 -3.97392327e+05 -3.26061550e+05 | 5.23401910e+05 -3.97392327e+05 -3.26061550e+05 9 -2.67052059e+05 2.48778635e+05 -1.69620704e+05 | -2.67052059e+05 2.48778635e+05 -1.69620704e+05 10 -1.22117319e+06 -1.08541340e+06 2.22601401e+05 | -1.22117319e+06 -1.08541340e+06 2.22601401e+05 11 9.64823334e+05 1.23402709e+06 2.73080853e+05 | 9.64823334e+05 1.23402709e+06 2.73080853e+05 12 5.23401910e+05 -3.97392327e+05 -3.26061550e+05 | 5.23401910e+05 -3.97392327e+05 -3.26061550e+05 13 -2.67052059e+05 2.48778635e+05 -1.69620704e+05 | -2.67052059e+05 2.48778635e+05 -1.69620704e+05 14 -1.22117319e+06 -1.08541340e+06 2.22601401e+05 | -1.22117319e+06 -1.08541340e+06 2.22601401e+05 15 9.64823334e+05 1.23402709e+06 2.73080853e+05 | 9.64823334e+05 1.23402709e+06 2.73080853e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = TFT (Configuration in file "config-Rb-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 884260.380304 2^p V(r_1,...,r_N) = 884260.380304 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.90926977e+05 -9.43809844e+04 7.96139349e+05 | 7.90926977e+05 -9.43809844e+04 7.96139349e+05 1 4.90523289e+03 7.79291043e+04 -1.00551059e+04 | 4.90523289e+03 7.79291043e+04 -1.00551059e+04 2 -8.38834767e+05 -1.30494376e+05 -8.71220051e+05 | -8.38834767e+05 -1.30494376e+05 -8.71220051e+05 3 4.30025572e+04 1.46946256e+05 8.51358081e+04 | 4.30025572e+04 1.46946256e+05 8.51358081e+04 4 7.90926977e+05 -9.43809844e+04 7.96139349e+05 | 7.90926977e+05 -9.43809844e+04 7.96139349e+05 5 4.90523289e+03 7.79291043e+04 -1.00551059e+04 | 4.90523289e+03 7.79291043e+04 -1.00551059e+04 6 -8.38834767e+05 -1.30494376e+05 -8.71220051e+05 | -8.38834767e+05 -1.30494376e+05 -8.71220051e+05 7 4.30025572e+04 1.46946256e+05 8.51358081e+04 | 4.30025572e+04 1.46946256e+05 8.51358081e+04 8 7.90926977e+05 -9.43809844e+04 7.96139349e+05 | 7.90926977e+05 -9.43809844e+04 7.96139349e+05 9 4.90523289e+03 7.79291043e+04 -1.00551059e+04 | 4.90523289e+03 7.79291043e+04 -1.00551059e+04 10 -8.38834767e+05 -1.30494376e+05 -8.71220051e+05 | -8.38834767e+05 -1.30494376e+05 -8.71220051e+05 11 4.30025572e+04 1.46946256e+05 8.51358081e+04 | 4.30025572e+04 1.46946256e+05 8.51358081e+04 12 7.90926977e+05 -9.43809844e+04 7.96139349e+05 | 7.90926977e+05 -9.43809844e+04 7.96139349e+05 13 4.90523289e+03 7.79291043e+04 -1.00551059e+04 | 4.90523289e+03 7.79291043e+04 -1.00551059e+04 14 -8.38834767e+05 -1.30494376e+05 -8.71220051e+05 | -8.38834767e+05 -1.30494376e+05 -8.71220051e+05 15 4.30025572e+04 1.46946256e+05 8.51358081e+04 | 4.30025572e+04 1.46946256e+05 8.51358081e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = TFF (Configuration in file "config-Rb-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 307769.109313 2^p V(r_1,...,r_N) = 307769.109313 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.38644130e+05 -2.85097889e+05 -3.82599298e+05 | 3.38644130e+05 -2.85097889e+05 -3.82599298e+05 1 -1.26451275e+05 1.39652212e+05 -8.34173776e+04 | -1.26451275e+05 1.39652212e+05 -8.34173776e+04 2 -3.61118483e+05 -1.75620521e+05 2.79420935e+05 | -3.61118483e+05 -1.75620521e+05 2.79420935e+05 3 1.48925628e+05 3.21066198e+05 1.86595740e+05 | 1.48925628e+05 3.21066198e+05 1.86595740e+05 4 3.38644130e+05 -2.85097889e+05 -3.82599298e+05 | 3.38644130e+05 -2.85097889e+05 -3.82599298e+05 5 -1.26451275e+05 1.39652212e+05 -8.34173776e+04 | -1.26451275e+05 1.39652212e+05 -8.34173776e+04 6 -3.61118483e+05 -1.75620521e+05 2.79420935e+05 | -3.61118483e+05 -1.75620521e+05 2.79420935e+05 7 1.48925628e+05 3.21066198e+05 1.86595740e+05 | 1.48925628e+05 3.21066198e+05 1.86595740e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = FTT (Configuration in file "config-Rb-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 254651.890235 2^p V(r_1,...,r_N) = 254651.890235 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.13362632e+04 -8.66030995e+04 -1.06422509e+05 | -3.13362632e+04 -8.66030995e+04 -1.06422509e+05 1 2.58765784e+04 -5.72620545e+04 -9.37813462e+04 | 2.58765784e+04 -5.72620545e+04 -9.37813462e+04 2 2.93946324e+04 5.79647925e+04 9.45317570e+04 | 2.93946324e+04 5.79647925e+04 9.45317570e+04 3 -2.39349477e+04 8.59003614e+04 1.05672098e+05 | -2.39349477e+04 8.59003614e+04 1.05672098e+05 4 -3.13362632e+04 -8.66030995e+04 -1.06422509e+05 | -3.13362632e+04 -8.66030995e+04 -1.06422509e+05 5 2.58765784e+04 -5.72620545e+04 -9.37813462e+04 | 2.58765784e+04 -5.72620545e+04 -9.37813462e+04 6 2.93946324e+04 5.79647925e+04 9.45317570e+04 | 2.93946324e+04 5.79647925e+04 9.45317570e+04 7 -2.39349477e+04 8.59003614e+04 1.05672098e+05 | -2.39349477e+04 8.59003614e+04 1.05672098e+05 8 -3.13362632e+04 -8.66030995e+04 -1.06422509e+05 | -3.13362632e+04 -8.66030995e+04 -1.06422509e+05 9 2.58765784e+04 -5.72620545e+04 -9.37813462e+04 | 2.58765784e+04 -5.72620545e+04 -9.37813462e+04 10 2.93946324e+04 5.79647925e+04 9.45317570e+04 | 2.93946324e+04 5.79647925e+04 9.45317570e+04 11 -2.39349477e+04 8.59003614e+04 1.05672098e+05 | -2.39349477e+04 8.59003614e+04 1.05672098e+05 12 -3.13362632e+04 -8.66030995e+04 -1.06422509e+05 | -3.13362632e+04 -8.66030995e+04 -1.06422509e+05 13 2.58765784e+04 -5.72620545e+04 -9.37813462e+04 | 2.58765784e+04 -5.72620545e+04 -9.37813462e+04 14 2.93946324e+04 5.79647925e+04 9.45317570e+04 | 2.93946324e+04 5.79647925e+04 9.45317570e+04 15 -2.39349477e+04 8.59003614e+04 1.05672098e+05 | -2.39349477e+04 8.59003614e+04 1.05672098e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = FTF (Configuration in file "config-Rb-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 93829.4974285 2^p V(r_1,...,r_N) = 93829.4974285 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.09521032e+05 -7.60439924e+04 -1.95630426e+04 | -1.09521032e+05 -7.60439924e+04 -1.95630426e+04 1 9.65066587e+04 7.22698165e+04 -3.68596440e+04 | 9.65066587e+04 7.22698165e+04 -3.68596440e+04 2 7.83958865e+04 3.61223304e+04 2.19816758e+04 | 7.83958865e+04 3.61223304e+04 2.19816758e+04 3 -6.53815130e+04 -3.23481546e+04 3.44410107e+04 | -6.53815130e+04 -3.23481546e+04 3.44410107e+04 4 -1.09521032e+05 -7.60439924e+04 -1.95630426e+04 | -1.09521032e+05 -7.60439924e+04 -1.95630426e+04 5 9.65066587e+04 7.22698165e+04 -3.68596440e+04 | 9.65066587e+04 7.22698165e+04 -3.68596440e+04 6 7.83958865e+04 3.61223304e+04 2.19816758e+04 | 7.83958865e+04 3.61223304e+04 2.19816758e+04 7 -6.53815130e+04 -3.23481546e+04 3.44410107e+04 | -6.53815130e+04 -3.23481546e+04 3.44410107e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = FFT (Configuration in file "config-Rb-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 96631.5567362 2^p V(r_1,...,r_N) = 96631.5567362 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.10279985e+04 -8.37157845e+04 1.48816941e+05 | -8.10279985e+04 -8.37157845e+04 1.48816941e+05 1 1.66646961e+04 1.38879633e+04 -4.38472409e+02 | 1.66646961e+04 1.38879633e+04 -4.38472409e+02 2 8.51734166e+04 -4.29060271e+04 -6.24322299e+04 | 8.51734166e+04 -4.29060271e+04 -6.24322299e+04 3 -2.08101143e+04 1.12733848e+05 -8.59462384e+04 | -2.08101143e+04 1.12733848e+05 -8.59462384e+04 4 -8.10279985e+04 -8.37157845e+04 1.48816941e+05 | -8.10279985e+04 -8.37157845e+04 1.48816941e+05 5 1.66646961e+04 1.38879633e+04 -4.38472409e+02 | 1.66646961e+04 1.38879633e+04 -4.38472409e+02 6 8.51734166e+04 -4.29060271e+04 -6.24322299e+04 | 8.51734166e+04 -4.29060271e+04 -6.24322299e+04 7 -2.08101143e+04 1.12733848e+05 -8.59462384e+04 | -2.08101143e+04 1.12733848e+05 -8.59462384e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re, PBC = TTT (Configuration in file "config-Re-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 908064395.943 2^p V(r_1,...,r_N) = 908064395.943 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.89447133e+08 -1.37804687e+08 -1.49407577e+09 | -9.89447133e+08 -1.37804687e+08 -1.49407577e+09 1 5.95852609e+06 8.61260904e+06 -4.18699076e+06 | 5.95852609e+06 8.61260904e+06 -4.18699076e+06 2 1.01064188e+09 1.09341852e+08 1.48390105e+09 | 1.01064188e+09 1.09341852e+08 1.48390105e+09 3 -2.71532782e+07 1.98502264e+07 1.43617054e+07 | -2.71532782e+07 1.98502264e+07 1.43617054e+07 4 -9.89447133e+08 -1.37804687e+08 -1.49407577e+09 | -9.89447133e+08 -1.37804687e+08 -1.49407577e+09 5 5.95852609e+06 8.61260904e+06 -4.18699076e+06 | 5.95852609e+06 8.61260904e+06 -4.18699076e+06 6 1.01064188e+09 1.09341852e+08 1.48390105e+09 | 1.01064188e+09 1.09341852e+08 1.48390105e+09 7 -2.71532782e+07 1.98502264e+07 1.43617054e+07 | -2.71532782e+07 1.98502264e+07 1.43617054e+07 8 -9.89447133e+08 -1.37804687e+08 -1.49407577e+09 | -9.89447133e+08 -1.37804687e+08 -1.49407577e+09 9 5.95852609e+06 8.61260904e+06 -4.18699076e+06 | 5.95852609e+06 8.61260904e+06 -4.18699076e+06 10 1.01064188e+09 1.09341852e+08 1.48390105e+09 | 1.01064188e+09 1.09341852e+08 1.48390105e+09 11 -2.71532782e+07 1.98502264e+07 1.43617054e+07 | -2.71532782e+07 1.98502264e+07 1.43617054e+07 12 -9.89447133e+08 -1.37804687e+08 -1.49407577e+09 | -9.89447133e+08 -1.37804687e+08 -1.49407577e+09 13 5.95852609e+06 8.61260904e+06 -4.18699076e+06 | 5.95852609e+06 8.61260904e+06 -4.18699076e+06 14 1.01064188e+09 1.09341852e+08 1.48390105e+09 | 1.01064188e+09 1.09341852e+08 1.48390105e+09 15 -2.71532782e+07 1.98502264e+07 1.43617054e+07 | -2.71532782e+07 1.98502264e+07 1.43617054e+07 16 -9.89447133e+08 -1.37804687e+08 -1.49407577e+09 | -9.89447133e+08 -1.37804687e+08 -1.49407577e+09 17 5.95852609e+06 8.61260904e+06 -4.18699076e+06 | 5.95852609e+06 8.61260904e+06 -4.18699076e+06 18 1.01064188e+09 1.09341852e+08 1.48390105e+09 | 1.01064188e+09 1.09341852e+08 1.48390105e+09 19 -2.71532782e+07 1.98502264e+07 1.43617054e+07 | -2.71532782e+07 1.98502264e+07 1.43617054e+07 20 -9.89447133e+08 -1.37804687e+08 -1.49407577e+09 | -9.89447133e+08 -1.37804687e+08 -1.49407577e+09 21 5.95852609e+06 8.61260904e+06 -4.18699076e+06 | 5.95852609e+06 8.61260904e+06 -4.18699076e+06 22 1.01064188e+09 1.09341852e+08 1.48390105e+09 | 1.01064188e+09 1.09341852e+08 1.48390105e+09 23 -2.71532782e+07 1.98502264e+07 1.43617054e+07 | -2.71532782e+07 1.98502264e+07 1.43617054e+07 24 -9.89447133e+08 -1.37804687e+08 -1.49407577e+09 | -9.89447133e+08 -1.37804687e+08 -1.49407577e+09 25 5.95852609e+06 8.61260904e+06 -4.18699076e+06 | 5.95852609e+06 8.61260904e+06 -4.18699076e+06 26 1.01064188e+09 1.09341852e+08 1.48390105e+09 | 1.01064188e+09 1.09341852e+08 1.48390105e+09 27 -2.71532782e+07 1.98502264e+07 1.43617054e+07 | -2.71532782e+07 1.98502264e+07 1.43617054e+07 28 -9.89447133e+08 -1.37804687e+08 -1.49407577e+09 | -9.89447133e+08 -1.37804687e+08 -1.49407577e+09 29 5.95852609e+06 8.61260904e+06 -4.18699076e+06 | 5.95852609e+06 8.61260904e+06 -4.18699076e+06 30 1.01064188e+09 1.09341852e+08 1.48390105e+09 | 1.01064188e+09 1.09341852e+08 1.48390105e+09 31 -2.71532782e+07 1.98502264e+07 1.43617054e+07 | -2.71532782e+07 1.98502264e+07 1.43617054e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re, PBC = TTF (Configuration in file "config-Re-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 41839.3387611 2^p V(r_1,...,r_N) = 41839.3387611 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.61817867e+04 3.70789015e+04 -1.77151197e+03 | 3.61817867e+04 3.70789015e+04 -1.77151197e+03 1 -3.43120570e+04 -3.76696381e+04 -8.21227113e+03 | -3.43120570e+04 -3.76696381e+04 -8.21227113e+03 2 1.85119807e+03 6.25539998e+03 6.60937778e+03 | 1.85119807e+03 6.25539998e+03 6.60937778e+03 3 -3.72092779e+03 -5.66466333e+03 3.37440532e+03 | -3.72092779e+03 -5.66466333e+03 3.37440532e+03 4 3.61817867e+04 3.70789015e+04 -1.77151197e+03 | 3.61817867e+04 3.70789015e+04 -1.77151197e+03 5 -3.43120570e+04 -3.76696381e+04 -8.21227113e+03 | -3.43120570e+04 -3.76696381e+04 -8.21227113e+03 6 1.85119807e+03 6.25539998e+03 6.60937778e+03 | 1.85119807e+03 6.25539998e+03 6.60937778e+03 7 -3.72092779e+03 -5.66466333e+03 3.37440532e+03 | -3.72092779e+03 -5.66466333e+03 3.37440532e+03 8 3.61817867e+04 3.70789015e+04 -1.77151197e+03 | 3.61817867e+04 3.70789015e+04 -1.77151197e+03 9 -3.43120570e+04 -3.76696381e+04 -8.21227113e+03 | -3.43120570e+04 -3.76696381e+04 -8.21227113e+03 10 1.85119807e+03 6.25539998e+03 6.60937778e+03 | 1.85119807e+03 6.25539998e+03 6.60937778e+03 11 -3.72092779e+03 -5.66466333e+03 3.37440532e+03 | -3.72092779e+03 -5.66466333e+03 3.37440532e+03 12 3.61817867e+04 3.70789015e+04 -1.77151197e+03 | 3.61817867e+04 3.70789015e+04 -1.77151197e+03 13 -3.43120570e+04 -3.76696381e+04 -8.21227113e+03 | -3.43120570e+04 -3.76696381e+04 -8.21227113e+03 14 1.85119807e+03 6.25539998e+03 6.60937778e+03 | 1.85119807e+03 6.25539998e+03 6.60937778e+03 15 -3.72092779e+03 -5.66466333e+03 3.37440532e+03 | -3.72092779e+03 -5.66466333e+03 3.37440532e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re, PBC = TFT (Configuration in file "config-Re-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 187856.036288 2^p V(r_1,...,r_N) = 187856.036288 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.79227977e+05 -2.42502105e+04 -1.92277106e+05 | 1.79227977e+05 -2.42502105e+04 -1.92277106e+05 1 -3.98496285e+04 3.06107046e+04 -3.77239679e+04 | -3.98496285e+04 3.06107046e+04 -3.77239679e+04 2 -1.70821473e+05 -4.51958182e+04 1.88760372e+05 | -1.70821473e+05 -4.51958182e+04 1.88760372e+05 3 3.14431250e+04 3.88353241e+04 4.12407022e+04 | 3.14431250e+04 3.88353241e+04 4.12407022e+04 4 1.79227977e+05 -2.42502105e+04 -1.92277106e+05 | 1.79227977e+05 -2.42502105e+04 -1.92277106e+05 5 -3.98496285e+04 3.06107046e+04 -3.77239679e+04 | -3.98496285e+04 3.06107046e+04 -3.77239679e+04 6 -1.70821473e+05 -4.51958182e+04 1.88760372e+05 | -1.70821473e+05 -4.51958182e+04 1.88760372e+05 7 3.14431250e+04 3.88353241e+04 4.12407022e+04 | 3.14431250e+04 3.88353241e+04 4.12407022e+04 8 1.79227977e+05 -2.42502105e+04 -1.92277106e+05 | 1.79227977e+05 -2.42502105e+04 -1.92277106e+05 9 -3.98496285e+04 3.06107046e+04 -3.77239679e+04 | -3.98496285e+04 3.06107046e+04 -3.77239679e+04 10 -1.70821473e+05 -4.51958182e+04 1.88760372e+05 | -1.70821473e+05 -4.51958182e+04 1.88760372e+05 11 3.14431250e+04 3.88353241e+04 4.12407022e+04 | 3.14431250e+04 3.88353241e+04 4.12407022e+04 12 1.79227977e+05 -2.42502105e+04 -1.92277106e+05 | 1.79227977e+05 -2.42502105e+04 -1.92277106e+05 13 -3.98496285e+04 3.06107046e+04 -3.77239679e+04 | -3.98496285e+04 3.06107046e+04 -3.77239679e+04 14 -1.70821473e+05 -4.51958182e+04 1.88760372e+05 | -1.70821473e+05 -4.51958182e+04 1.88760372e+05 15 3.14431250e+04 3.88353241e+04 4.12407022e+04 | 3.14431250e+04 3.88353241e+04 4.12407022e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re, PBC = TFF (Configuration in file "config-Re-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8488.93275469 2^p V(r_1,...,r_N) = 8488.93275469 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.00511824e+03 -1.35452865e+04 -4.09910132e+03 | 8.00511824e+03 -1.35452865e+04 -4.09910132e+03 1 -1.12383814e+04 1.22297296e+04 -4.12401382e+03 | -1.12383814e+04 1.22297296e+04 -4.12401382e+03 2 2.43790292e+03 -2.07917492e+03 3.79881679e+03 | 2.43790292e+03 -2.07917492e+03 3.79881679e+03 3 7.95360223e+02 3.39473183e+03 4.42429835e+03 | 7.95360223e+02 3.39473183e+03 4.42429835e+03 4 8.00511824e+03 -1.35452865e+04 -4.09910132e+03 | 8.00511824e+03 -1.35452865e+04 -4.09910132e+03 5 -1.12383814e+04 1.22297296e+04 -4.12401382e+03 | -1.12383814e+04 1.22297296e+04 -4.12401382e+03 6 2.43790292e+03 -2.07917492e+03 3.79881679e+03 | 2.43790292e+03 -2.07917492e+03 3.79881679e+03 7 7.95360223e+02 3.39473183e+03 4.42429835e+03 | 7.95360223e+02 3.39473183e+03 4.42429835e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re, PBC = FTT (Configuration in file "config-Re-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 30237.3054674 2^p V(r_1,...,r_N) = 30237.3054674 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.67671795e+03 7.36045058e+03 -5.64476977e+03 | -2.67671795e+03 7.36045058e+03 -5.64476977e+03 1 6.29267002e+03 2.01846102e+04 2.03087098e+04 | 6.29267002e+03 2.01846102e+04 2.03087098e+04 2 -1.69410941e+02 -2.19180830e+04 -2.00285878e+04 | -1.69410941e+02 -2.19180830e+04 -2.00285878e+04 3 -3.44654113e+03 -5.62697777e+03 5.36464779e+03 | -3.44654113e+03 -5.62697777e+03 5.36464779e+03 4 -2.67671795e+03 7.36045058e+03 -5.64476977e+03 | -2.67671795e+03 7.36045058e+03 -5.64476977e+03 5 6.29267002e+03 2.01846102e+04 2.03087098e+04 | 6.29267002e+03 2.01846102e+04 2.03087098e+04 6 -1.69410941e+02 -2.19180830e+04 -2.00285878e+04 | -1.69410941e+02 -2.19180830e+04 -2.00285878e+04 7 -3.44654113e+03 -5.62697777e+03 5.36464779e+03 | -3.44654113e+03 -5.62697777e+03 5.36464779e+03 8 -2.67671795e+03 7.36045058e+03 -5.64476977e+03 | -2.67671795e+03 7.36045058e+03 -5.64476977e+03 9 6.29267002e+03 2.01846102e+04 2.03087098e+04 | 6.29267002e+03 2.01846102e+04 2.03087098e+04 10 -1.69410941e+02 -2.19180830e+04 -2.00285878e+04 | -1.69410941e+02 -2.19180830e+04 -2.00285878e+04 11 -3.44654113e+03 -5.62697777e+03 5.36464779e+03 | -3.44654113e+03 -5.62697777e+03 5.36464779e+03 12 -2.67671795e+03 7.36045058e+03 -5.64476977e+03 | -2.67671795e+03 7.36045058e+03 -5.64476977e+03 13 6.29267002e+03 2.01846102e+04 2.03087098e+04 | 6.29267002e+03 2.01846102e+04 2.03087098e+04 14 -1.69410941e+02 -2.19180830e+04 -2.00285878e+04 | -1.69410941e+02 -2.19180830e+04 -2.00285878e+04 15 -3.44654113e+03 -5.62697777e+03 5.36464779e+03 | -3.44654113e+03 -5.62697777e+03 5.36464779e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re, PBC = FTF (Configuration in file "config-Re-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 49450.7480882 2^p V(r_1,...,r_N) = 49450.7480882 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.22177492e+04 -2.37787785e+04 -9.64760774e+04 | -5.22177492e+04 -2.37787785e+04 -9.64760774e+04 1 2.00152552e+04 2.87711874e+04 -1.91025510e+04 | 2.00152552e+04 2.87711874e+04 -1.91025510e+04 2 5.18477231e+04 -3.12714281e+04 8.89495524e+04 | 5.18477231e+04 -3.12714281e+04 8.89495524e+04 3 -1.96452290e+04 2.62790192e+04 2.66290760e+04 | -1.96452290e+04 2.62790192e+04 2.66290760e+04 4 -5.22177492e+04 -2.37787785e+04 -9.64760774e+04 | -5.22177492e+04 -2.37787785e+04 -9.64760774e+04 5 2.00152552e+04 2.87711874e+04 -1.91025510e+04 | 2.00152552e+04 2.87711874e+04 -1.91025510e+04 6 5.18477231e+04 -3.12714281e+04 8.89495524e+04 | 5.18477231e+04 -3.12714281e+04 8.89495524e+04 7 -1.96452290e+04 2.62790192e+04 2.66290760e+04 | -1.96452290e+04 2.62790192e+04 2.66290760e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re, PBC = FFT (Configuration in file "config-Re-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8010.51071494 2^p V(r_1,...,r_N) = 8010.51071494 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.25550611e+03 -9.29291205e+03 4.51060182e+03 | -6.25550611e+03 -9.29291205e+03 4.51060182e+03 1 5.03451718e+03 4.62025582e+03 5.35813925e+02 | 5.03451718e+03 4.62025582e+03 5.35813925e+02 2 3.39522145e+03 -4.18374860e+03 -2.22173427e+03 | 3.39522145e+03 -4.18374860e+03 -2.22173427e+03 3 -2.17423252e+03 8.85640483e+03 -2.82468147e+03 | -2.17423252e+03 8.85640483e+03 -2.82468147e+03 4 -6.25550611e+03 -9.29291205e+03 4.51060182e+03 | -6.25550611e+03 -9.29291205e+03 4.51060182e+03 5 5.03451718e+03 4.62025582e+03 5.35813925e+02 | 5.03451718e+03 4.62025582e+03 5.35813925e+02 6 3.39522145e+03 -4.18374860e+03 -2.22173427e+03 | 3.39522145e+03 -4.18374860e+03 -2.22173427e+03 7 -2.17423252e+03 8.85640483e+03 -2.82468147e+03 | -2.17423252e+03 8.85640483e+03 -2.82468147e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rf, PBC = TTT (Configuration in file "config-Rf-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.35679518533e+13 2^p V(r_1,...,r_N) = 1.35679518533e+13 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.15875870e+13 -2.01044891e+13 -4.09597306e+13 | -4.15875870e+13 -2.01044891e+13 -4.09597306e+13 1 1.77693765e+09 1.02147422e+09 -1.35939729e+09 | 1.77693765e+09 1.02147422e+09 -1.35939729e+09 2 4.15900098e+13 2.00944756e+13 4.09619181e+13 | 4.15900098e+13 2.00944756e+13 4.09619181e+13 3 -4.19970295e+09 8.99202238e+09 -8.28116525e+08 | -4.19970295e+09 8.99202238e+09 -8.28116525e+08 4 -4.15875870e+13 -2.01044891e+13 -4.09597306e+13 | -4.15875870e+13 -2.01044891e+13 -4.09597306e+13 5 1.77693765e+09 1.02147422e+09 -1.35939729e+09 | 1.77693765e+09 1.02147422e+09 -1.35939729e+09 6 4.15900098e+13 2.00944756e+13 4.09619181e+13 | 4.15900098e+13 2.00944756e+13 4.09619181e+13 7 -4.19970295e+09 8.99202238e+09 -8.28116525e+08 | -4.19970295e+09 8.99202238e+09 -8.28116525e+08 8 -4.15875870e+13 -2.01044891e+13 -4.09597306e+13 | -4.15875870e+13 -2.01044891e+13 -4.09597306e+13 9 1.77693765e+09 1.02147422e+09 -1.35939729e+09 | 1.77693765e+09 1.02147422e+09 -1.35939729e+09 10 4.15900098e+13 2.00944756e+13 4.09619181e+13 | 4.15900098e+13 2.00944756e+13 4.09619181e+13 11 -4.19970295e+09 8.99202238e+09 -8.28116525e+08 | -4.19970295e+09 8.99202238e+09 -8.28116525e+08 12 -4.15875870e+13 -2.01044891e+13 -4.09597306e+13 | -4.15875870e+13 -2.01044891e+13 -4.09597306e+13 13 1.77693765e+09 1.02147422e+09 -1.35939729e+09 | 1.77693765e+09 1.02147422e+09 -1.35939729e+09 14 4.15900098e+13 2.00944756e+13 4.09619181e+13 | 4.15900098e+13 2.00944756e+13 4.09619181e+13 15 -4.19970295e+09 8.99202238e+09 -8.28116525e+08 | -4.19970295e+09 8.99202238e+09 -8.28116525e+08 16 -4.15875870e+13 -2.01044891e+13 -4.09597306e+13 | -4.15875870e+13 -2.01044891e+13 -4.09597306e+13 17 1.77693765e+09 1.02147422e+09 -1.35939729e+09 | 1.77693765e+09 1.02147422e+09 -1.35939729e+09 18 4.15900098e+13 2.00944756e+13 4.09619181e+13 | 4.15900098e+13 2.00944756e+13 4.09619181e+13 19 -4.19970295e+09 8.99202238e+09 -8.28116525e+08 | -4.19970295e+09 8.99202238e+09 -8.28116525e+08 20 -4.15875870e+13 -2.01044891e+13 -4.09597306e+13 | -4.15875870e+13 -2.01044891e+13 -4.09597306e+13 21 1.77693765e+09 1.02147422e+09 -1.35939729e+09 | 1.77693765e+09 1.02147422e+09 -1.35939729e+09 22 4.15900098e+13 2.00944756e+13 4.09619181e+13 | 4.15900098e+13 2.00944756e+13 4.09619181e+13 23 -4.19970295e+09 8.99202238e+09 -8.28116525e+08 | -4.19970295e+09 8.99202238e+09 -8.28116525e+08 24 -4.15875870e+13 -2.01044891e+13 -4.09597306e+13 | -4.15875870e+13 -2.01044891e+13 -4.09597306e+13 25 1.77693765e+09 1.02147422e+09 -1.35939729e+09 | 1.77693765e+09 1.02147422e+09 -1.35939729e+09 26 4.15900098e+13 2.00944756e+13 4.09619181e+13 | 4.15900098e+13 2.00944756e+13 4.09619181e+13 27 -4.19970295e+09 8.99202238e+09 -8.28116525e+08 | -4.19970295e+09 8.99202238e+09 -8.28116525e+08 28 -4.15875870e+13 -2.01044891e+13 -4.09597306e+13 | -4.15875870e+13 -2.01044891e+13 -4.09597306e+13 29 1.77693765e+09 1.02147422e+09 -1.35939729e+09 | 1.77693765e+09 1.02147422e+09 -1.35939729e+09 30 4.15900098e+13 2.00944756e+13 4.09619181e+13 | 4.15900098e+13 2.00944756e+13 4.09619181e+13 31 -4.19970295e+09 8.99202238e+09 -8.28116525e+08 | -4.19970295e+09 8.99202238e+09 -8.28116525e+08 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rf, PBC = TTF (Configuration in file "config-Rf-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 53014.5488339 2^p V(r_1,...,r_N) = 53014.5488339 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.36073138e+03 8.90501998e+03 -9.76095908e+03 | -2.36073138e+03 8.90501998e+03 -9.76095908e+03 1 6.32186996e+03 -1.12694896e+04 -2.99128853e+03 | 6.32186996e+03 -1.12694896e+04 -2.99128853e+03 2 -4.03201300e+04 -3.90062406e+04 3.32515368e+03 | -4.03201300e+04 -3.90062406e+04 3.32515368e+03 3 3.63589914e+04 4.13707102e+04 9.42709393e+03 | 3.63589914e+04 4.13707102e+04 9.42709393e+03 4 -2.36073138e+03 8.90501998e+03 -9.76095908e+03 | -2.36073138e+03 8.90501998e+03 -9.76095908e+03 5 6.32186996e+03 -1.12694896e+04 -2.99128853e+03 | 6.32186996e+03 -1.12694896e+04 -2.99128853e+03 6 -4.03201300e+04 -3.90062406e+04 3.32515368e+03 | -4.03201300e+04 -3.90062406e+04 3.32515368e+03 7 3.63589914e+04 4.13707102e+04 9.42709393e+03 | 3.63589914e+04 4.13707102e+04 9.42709393e+03 8 -2.36073138e+03 8.90501998e+03 -9.76095908e+03 | -2.36073138e+03 8.90501998e+03 -9.76095908e+03 9 6.32186996e+03 -1.12694896e+04 -2.99128853e+03 | 6.32186996e+03 -1.12694896e+04 -2.99128853e+03 10 -4.03201300e+04 -3.90062406e+04 3.32515368e+03 | -4.03201300e+04 -3.90062406e+04 3.32515368e+03 11 3.63589914e+04 4.13707102e+04 9.42709393e+03 | 3.63589914e+04 4.13707102e+04 9.42709393e+03 12 -2.36073138e+03 8.90501998e+03 -9.76095908e+03 | -2.36073138e+03 8.90501998e+03 -9.76095908e+03 13 6.32186996e+03 -1.12694896e+04 -2.99128853e+03 | 6.32186996e+03 -1.12694896e+04 -2.99128853e+03 14 -4.03201300e+04 -3.90062406e+04 3.32515368e+03 | -4.03201300e+04 -3.90062406e+04 3.32515368e+03 15 3.63589914e+04 4.13707102e+04 9.42709393e+03 | 3.63589914e+04 4.13707102e+04 9.42709393e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rf, PBC = TFT (Configuration in file "config-Rf-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20415.7024959 2^p V(r_1,...,r_N) = 20415.7024959 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.24015328e+03 -4.07198158e+03 6.00171383e+03 | 5.24015328e+03 -4.07198158e+03 6.00171383e+03 1 5.19374615e+03 2.69756854e+03 3.45318680e+03 | 5.19374615e+03 2.69756854e+03 3.45318680e+03 2 -8.65482583e+03 -4.71828717e+03 -5.31914293e+03 | -8.65482583e+03 -4.71828717e+03 -5.31914293e+03 3 -1.77907361e+03 6.09270021e+03 -4.13575770e+03 | -1.77907361e+03 6.09270021e+03 -4.13575770e+03 4 5.24015328e+03 -4.07198158e+03 6.00171383e+03 | 5.24015328e+03 -4.07198158e+03 6.00171383e+03 5 5.19374615e+03 2.69756854e+03 3.45318680e+03 | 5.19374615e+03 2.69756854e+03 3.45318680e+03 6 -8.65482583e+03 -4.71828717e+03 -5.31914293e+03 | -8.65482583e+03 -4.71828717e+03 -5.31914293e+03 7 -1.77907361e+03 6.09270021e+03 -4.13575770e+03 | -1.77907361e+03 6.09270021e+03 -4.13575770e+03 8 5.24015328e+03 -4.07198158e+03 6.00171383e+03 | 5.24015328e+03 -4.07198158e+03 6.00171383e+03 9 5.19374615e+03 2.69756854e+03 3.45318680e+03 | 5.19374615e+03 2.69756854e+03 3.45318680e+03 10 -8.65482583e+03 -4.71828717e+03 -5.31914293e+03 | -8.65482583e+03 -4.71828717e+03 -5.31914293e+03 11 -1.77907361e+03 6.09270021e+03 -4.13575770e+03 | -1.77907361e+03 6.09270021e+03 -4.13575770e+03 12 5.24015328e+03 -4.07198158e+03 6.00171383e+03 | 5.24015328e+03 -4.07198158e+03 6.00171383e+03 13 5.19374615e+03 2.69756854e+03 3.45318680e+03 | 5.19374615e+03 2.69756854e+03 3.45318680e+03 14 -8.65482583e+03 -4.71828717e+03 -5.31914293e+03 | -8.65482583e+03 -4.71828717e+03 -5.31914293e+03 15 -1.77907361e+03 6.09270021e+03 -4.13575770e+03 | -1.77907361e+03 6.09270021e+03 -4.13575770e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rf, PBC = TFF (Configuration in file "config-Rf-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 29507.5526043 2^p V(r_1,...,r_N) = 29507.5526043 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.23318630e+02 -6.34602124e+03 -4.42685907e+03 | 5.23318630e+02 -6.34602124e+03 -4.42685907e+03 1 1.51275392e+04 2.32664326e+04 -4.17854128e+04 | 1.51275392e+04 2.32664326e+04 -4.17854128e+04 2 1.32153658e+04 -4.99519446e+04 3.82998917e+04 | 1.32153658e+04 -4.99519446e+04 3.82998917e+04 3 -2.88662236e+04 3.30315332e+04 7.91238019e+03 | -2.88662236e+04 3.30315332e+04 7.91238019e+03 4 5.23318630e+02 -6.34602124e+03 -4.42685907e+03 | 5.23318630e+02 -6.34602124e+03 -4.42685907e+03 5 1.51275392e+04 2.32664326e+04 -4.17854128e+04 | 1.51275392e+04 2.32664326e+04 -4.17854128e+04 6 1.32153658e+04 -4.99519446e+04 3.82998917e+04 | 1.32153658e+04 -4.99519446e+04 3.82998917e+04 7 -2.88662236e+04 3.30315332e+04 7.91238019e+03 | -2.88662236e+04 3.30315332e+04 7.91238019e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rf, PBC = FTT (Configuration in file "config-Rf-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 54501.4683114 2^p V(r_1,...,r_N) = 54501.4683114 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.89173590e+04 -1.85423306e+04 -8.49886966e+03 | -1.89173590e+04 -1.85423306e+04 -8.49886966e+03 1 2.76431416e+04 1.43962590e+04 7.03778239e+03 | 2.76431416e+04 1.43962590e+04 7.03778239e+03 2 1.34464576e+04 -1.03479142e+04 -1.17524208e+03 | 1.34464576e+04 -1.03479142e+04 -1.17524208e+03 3 -2.21722402e+04 1.44939858e+04 2.63632935e+03 | -2.21722402e+04 1.44939858e+04 2.63632935e+03 4 -1.89173590e+04 -1.85423306e+04 -8.49886966e+03 | -1.89173590e+04 -1.85423306e+04 -8.49886966e+03 5 2.76431416e+04 1.43962590e+04 7.03778239e+03 | 2.76431416e+04 1.43962590e+04 7.03778239e+03 6 1.34464576e+04 -1.03479142e+04 -1.17524208e+03 | 1.34464576e+04 -1.03479142e+04 -1.17524208e+03 7 -2.21722402e+04 1.44939858e+04 2.63632935e+03 | -2.21722402e+04 1.44939858e+04 2.63632935e+03 8 -1.89173590e+04 -1.85423306e+04 -8.49886966e+03 | -1.89173590e+04 -1.85423306e+04 -8.49886966e+03 9 2.76431416e+04 1.43962590e+04 7.03778239e+03 | 2.76431416e+04 1.43962590e+04 7.03778239e+03 10 1.34464576e+04 -1.03479142e+04 -1.17524208e+03 | 1.34464576e+04 -1.03479142e+04 -1.17524208e+03 11 -2.21722402e+04 1.44939858e+04 2.63632935e+03 | -2.21722402e+04 1.44939858e+04 2.63632935e+03 12 -1.89173590e+04 -1.85423306e+04 -8.49886966e+03 | -1.89173590e+04 -1.85423306e+04 -8.49886966e+03 13 2.76431416e+04 1.43962590e+04 7.03778239e+03 | 2.76431416e+04 1.43962590e+04 7.03778239e+03 14 1.34464576e+04 -1.03479142e+04 -1.17524208e+03 | 1.34464576e+04 -1.03479142e+04 -1.17524208e+03 15 -2.21722402e+04 1.44939858e+04 2.63632935e+03 | -2.21722402e+04 1.44939858e+04 2.63632935e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rf, PBC = FTF (Configuration in file "config-Rf-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2532.31546647 2^p V(r_1,...,r_N) = 2532.31546647 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.31114848e+03 -8.91342292e+02 -9.42207200e+02 | -2.31114848e+03 -8.91342292e+02 -9.42207200e+02 1 2.07510306e+03 2.32916218e+03 -2.37345742e+03 | 2.07510306e+03 2.32916218e+03 -2.37345742e+03 2 1.48066304e+03 -1.37685355e+03 2.25134255e+03 | 1.48066304e+03 -1.37685355e+03 2.25134255e+03 3 -1.24461762e+03 -6.09663360e+01 1.06432207e+03 | -1.24461762e+03 -6.09663360e+01 1.06432207e+03 4 -2.31114848e+03 -8.91342292e+02 -9.42207200e+02 | -2.31114848e+03 -8.91342292e+02 -9.42207200e+02 5 2.07510306e+03 2.32916218e+03 -2.37345742e+03 | 2.07510306e+03 2.32916218e+03 -2.37345742e+03 6 1.48066304e+03 -1.37685355e+03 2.25134255e+03 | 1.48066304e+03 -1.37685355e+03 2.25134255e+03 7 -1.24461762e+03 -6.09663360e+01 1.06432207e+03 | -1.24461762e+03 -6.09663360e+01 1.06432207e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rf, PBC = FFT (Configuration in file "config-Rf-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 33841.4851208 2^p V(r_1,...,r_N) = 33841.4851208 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.36347683e+04 -5.94069482e+04 -5.77176238e+04 | -2.36347683e+04 -5.94069482e+04 -5.77176238e+04 1 1.29952755e+04 4.33516633e+03 -1.01593753e+04 | 1.29952755e+04 4.33516633e+03 -1.01593753e+04 2 1.50667988e+04 -1.26180883e+04 8.12507598e+03 | 1.50667988e+04 -1.26180883e+04 8.12507598e+03 3 -4.42730602e+03 6.76898702e+04 5.97519231e+04 | -4.42730602e+03 6.76898702e+04 5.97519231e+04 4 -2.36347683e+04 -5.94069482e+04 -5.77176238e+04 | -2.36347683e+04 -5.94069482e+04 -5.77176238e+04 5 1.29952755e+04 4.33516633e+03 -1.01593753e+04 | 1.29952755e+04 4.33516633e+03 -1.01593753e+04 6 1.50667988e+04 -1.26180883e+04 8.12507598e+03 | 1.50667988e+04 -1.26180883e+04 8.12507598e+03 7 -4.42730602e+03 6.76898702e+04 5.97519231e+04 | -4.42730602e+03 6.76898702e+04 5.97519231e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rg, PBC = TTT (Configuration in file "config-Rg-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1130548267.22 2^p V(r_1,...,r_N) = 1130548267.22 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.88258529e+08 -1.39294247e+09 -2.46498102e+09 | -3.88258529e+08 -1.39294247e+09 -2.46498102e+09 1 1.46168473e+08 9.58771749e+07 -9.65583362e+07 | 1.46168473e+08 9.58771749e+07 -9.65583362e+07 2 9.08072554e+05 -6.08677873e+05 3.67562166e+05 | 9.08072554e+05 -6.08677873e+05 3.67562166e+05 3 2.41181983e+08 1.29767397e+09 2.56117179e+09 | 2.41181983e+08 1.29767397e+09 2.56117179e+09 4 -3.88258529e+08 -1.39294247e+09 -2.46498102e+09 | -3.88258529e+08 -1.39294247e+09 -2.46498102e+09 5 1.46168473e+08 9.58771749e+07 -9.65583362e+07 | 1.46168473e+08 9.58771749e+07 -9.65583362e+07 6 9.08072554e+05 -6.08677873e+05 3.67562166e+05 | 9.08072554e+05 -6.08677873e+05 3.67562166e+05 7 2.41181983e+08 1.29767397e+09 2.56117179e+09 | 2.41181983e+08 1.29767397e+09 2.56117179e+09 8 -3.88258529e+08 -1.39294247e+09 -2.46498102e+09 | -3.88258529e+08 -1.39294247e+09 -2.46498102e+09 9 1.46168473e+08 9.58771749e+07 -9.65583362e+07 | 1.46168473e+08 9.58771749e+07 -9.65583362e+07 10 9.08072554e+05 -6.08677873e+05 3.67562166e+05 | 9.08072554e+05 -6.08677873e+05 3.67562166e+05 11 2.41181983e+08 1.29767397e+09 2.56117179e+09 | 2.41181983e+08 1.29767397e+09 2.56117179e+09 12 -3.88258529e+08 -1.39294247e+09 -2.46498102e+09 | -3.88258529e+08 -1.39294247e+09 -2.46498102e+09 13 1.46168473e+08 9.58771749e+07 -9.65583362e+07 | 1.46168473e+08 9.58771749e+07 -9.65583362e+07 14 9.08072554e+05 -6.08677873e+05 3.67562166e+05 | 9.08072554e+05 -6.08677873e+05 3.67562166e+05 15 2.41181983e+08 1.29767397e+09 2.56117179e+09 | 2.41181983e+08 1.29767397e+09 2.56117179e+09 16 -3.88258529e+08 -1.39294247e+09 -2.46498102e+09 | -3.88258529e+08 -1.39294247e+09 -2.46498102e+09 17 1.46168473e+08 9.58771749e+07 -9.65583362e+07 | 1.46168473e+08 9.58771749e+07 -9.65583362e+07 18 9.08072554e+05 -6.08677873e+05 3.67562166e+05 | 9.08072554e+05 -6.08677873e+05 3.67562166e+05 19 2.41181983e+08 1.29767397e+09 2.56117179e+09 | 2.41181983e+08 1.29767397e+09 2.56117179e+09 20 -3.88258529e+08 -1.39294247e+09 -2.46498102e+09 | -3.88258529e+08 -1.39294247e+09 -2.46498102e+09 21 1.46168473e+08 9.58771749e+07 -9.65583362e+07 | 1.46168473e+08 9.58771749e+07 -9.65583362e+07 22 9.08072554e+05 -6.08677873e+05 3.67562166e+05 | 9.08072554e+05 -6.08677873e+05 3.67562166e+05 23 2.41181983e+08 1.29767397e+09 2.56117179e+09 | 2.41181983e+08 1.29767397e+09 2.56117179e+09 24 -3.88258529e+08 -1.39294247e+09 -2.46498102e+09 | -3.88258529e+08 -1.39294247e+09 -2.46498102e+09 25 1.46168473e+08 9.58771749e+07 -9.65583362e+07 | 1.46168473e+08 9.58771749e+07 -9.65583362e+07 26 9.08072554e+05 -6.08677873e+05 3.67562166e+05 | 9.08072554e+05 -6.08677873e+05 3.67562166e+05 27 2.41181983e+08 1.29767397e+09 2.56117179e+09 | 2.41181983e+08 1.29767397e+09 2.56117179e+09 28 -3.88258529e+08 -1.39294247e+09 -2.46498102e+09 | -3.88258529e+08 -1.39294247e+09 -2.46498102e+09 29 1.46168473e+08 9.58771749e+07 -9.65583362e+07 | 1.46168473e+08 9.58771749e+07 -9.65583362e+07 30 9.08072554e+05 -6.08677873e+05 3.67562166e+05 | 9.08072554e+05 -6.08677873e+05 3.67562166e+05 31 2.41181983e+08 1.29767397e+09 2.56117179e+09 | 2.41181983e+08 1.29767397e+09 2.56117179e+09 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rg, PBC = TTF (Configuration in file "config-Rg-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2501.69198446 2^p V(r_1,...,r_N) = 2501.69198446 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.09905173e+02 3.26341828e+01 -3.40616359e+02 | -3.09905173e+02 3.26341828e+01 -3.40616359e+02 1 8.28515796e+02 9.87825572e+02 -1.92281254e+03 | 8.28515796e+02 9.87825572e+02 -1.92281254e+03 2 1.57762012e+03 -2.64902699e+03 1.30347280e+03 | 1.57762012e+03 -2.64902699e+03 1.30347280e+03 3 -2.09623074e+03 1.62856723e+03 9.59956103e+02 | -2.09623074e+03 1.62856723e+03 9.59956103e+02 4 -3.09905173e+02 3.26341828e+01 -3.40616359e+02 | -3.09905173e+02 3.26341828e+01 -3.40616359e+02 5 8.28515796e+02 9.87825572e+02 -1.92281254e+03 | 8.28515796e+02 9.87825572e+02 -1.92281254e+03 6 1.57762012e+03 -2.64902699e+03 1.30347280e+03 | 1.57762012e+03 -2.64902699e+03 1.30347280e+03 7 -2.09623074e+03 1.62856723e+03 9.59956103e+02 | -2.09623074e+03 1.62856723e+03 9.59956103e+02 8 -3.09905173e+02 3.26341828e+01 -3.40616359e+02 | -3.09905173e+02 3.26341828e+01 -3.40616359e+02 9 8.28515796e+02 9.87825572e+02 -1.92281254e+03 | 8.28515796e+02 9.87825572e+02 -1.92281254e+03 10 1.57762012e+03 -2.64902699e+03 1.30347280e+03 | 1.57762012e+03 -2.64902699e+03 1.30347280e+03 11 -2.09623074e+03 1.62856723e+03 9.59956103e+02 | -2.09623074e+03 1.62856723e+03 9.59956103e+02 12 -3.09905173e+02 3.26341828e+01 -3.40616359e+02 | -3.09905173e+02 3.26341828e+01 -3.40616359e+02 13 8.28515796e+02 9.87825572e+02 -1.92281254e+03 | 8.28515796e+02 9.87825572e+02 -1.92281254e+03 14 1.57762012e+03 -2.64902699e+03 1.30347280e+03 | 1.57762012e+03 -2.64902699e+03 1.30347280e+03 15 -2.09623074e+03 1.62856723e+03 9.59956103e+02 | -2.09623074e+03 1.62856723e+03 9.59956103e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rg, PBC = TFT (Configuration in file "config-Rg-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 275.1776345 2^p V(r_1,...,r_N) = 275.1776345 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.69052324e+01 -7.16502561e+01 -2.07543968e+02 | 6.69052324e+01 -7.16502561e+01 -2.07543968e+02 1 -2.19632499e+02 8.61607073e+01 2.46597223e+02 | -2.19632499e+02 8.61607073e+01 2.46597223e+02 2 -8.50262126e+01 -1.10333130e+02 1.94242188e+02 | -8.50262126e+01 -1.10333130e+02 1.94242188e+02 3 2.37753480e+02 9.58226787e+01 -2.33295443e+02 | 2.37753480e+02 9.58226787e+01 -2.33295443e+02 4 6.69052324e+01 -7.16502561e+01 -2.07543968e+02 | 6.69052324e+01 -7.16502561e+01 -2.07543968e+02 5 -2.19632499e+02 8.61607073e+01 2.46597223e+02 | -2.19632499e+02 8.61607073e+01 2.46597223e+02 6 -8.50262126e+01 -1.10333130e+02 1.94242188e+02 | -8.50262126e+01 -1.10333130e+02 1.94242188e+02 7 2.37753480e+02 9.58226787e+01 -2.33295443e+02 | 2.37753480e+02 9.58226787e+01 -2.33295443e+02 8 6.69052324e+01 -7.16502561e+01 -2.07543968e+02 | 6.69052324e+01 -7.16502561e+01 -2.07543968e+02 9 -2.19632499e+02 8.61607073e+01 2.46597223e+02 | -2.19632499e+02 8.61607073e+01 2.46597223e+02 10 -8.50262126e+01 -1.10333130e+02 1.94242188e+02 | -8.50262126e+01 -1.10333130e+02 1.94242188e+02 11 2.37753480e+02 9.58226787e+01 -2.33295443e+02 | 2.37753480e+02 9.58226787e+01 -2.33295443e+02 12 6.69052324e+01 -7.16502561e+01 -2.07543968e+02 | 6.69052324e+01 -7.16502561e+01 -2.07543968e+02 13 -2.19632499e+02 8.61607073e+01 2.46597223e+02 | -2.19632499e+02 8.61607073e+01 2.46597223e+02 14 -8.50262126e+01 -1.10333130e+02 1.94242188e+02 | -8.50262126e+01 -1.10333130e+02 1.94242188e+02 15 2.37753480e+02 9.58226787e+01 -2.33295443e+02 | 2.37753480e+02 9.58226787e+01 -2.33295443e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rg, PBC = TFF (Configuration in file "config-Rg-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 375.354129983 2^p V(r_1,...,r_N) = 375.354129983 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.45830458e+02 -5.55360663e+02 -2.56349009e+02 | -5.45830458e+02 -5.55360663e+02 -2.56349009e+02 1 6.04576970e+02 4.85681701e+02 -3.91725511e+02 | 6.04576970e+02 4.85681701e+02 -3.91725511e+02 2 3.13453922e+02 -2.83182863e+02 2.31742996e+02 | 3.13453922e+02 -2.83182863e+02 2.31742996e+02 3 -3.72200434e+02 3.52861825e+02 4.16331523e+02 | -3.72200434e+02 3.52861825e+02 4.16331523e+02 4 -5.45830458e+02 -5.55360663e+02 -2.56349009e+02 | -5.45830458e+02 -5.55360663e+02 -2.56349009e+02 5 6.04576970e+02 4.85681701e+02 -3.91725511e+02 | 6.04576970e+02 4.85681701e+02 -3.91725511e+02 6 3.13453922e+02 -2.83182863e+02 2.31742996e+02 | 3.13453922e+02 -2.83182863e+02 2.31742996e+02 7 -3.72200434e+02 3.52861825e+02 4.16331523e+02 | -3.72200434e+02 3.52861825e+02 4.16331523e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rg, PBC = FTT (Configuration in file "config-Rg-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 208.32052826 2^p V(r_1,...,r_N) = 208.32052826 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.54309227e+01 7.51693812e+01 -1.68032192e+02 | -7.54309227e+01 7.51693812e+01 -1.68032192e+02 1 5.73259698e+01 3.20153870e+02 -3.01690180e+02 | 5.73259698e+01 3.20153870e+02 -3.01690180e+02 2 1.94973705e+01 -3.13313482e+02 3.36320855e+02 | 1.94973705e+01 -3.13313482e+02 3.36320855e+02 3 -1.39241766e+00 -8.20097689e+01 1.33401517e+02 | -1.39241766e+00 -8.20097689e+01 1.33401517e+02 4 -7.54309227e+01 7.51693812e+01 -1.68032192e+02 | -7.54309227e+01 7.51693812e+01 -1.68032192e+02 5 5.73259698e+01 3.20153870e+02 -3.01690180e+02 | 5.73259698e+01 3.20153870e+02 -3.01690180e+02 6 1.94973705e+01 -3.13313482e+02 3.36320855e+02 | 1.94973705e+01 -3.13313482e+02 3.36320855e+02 7 -1.39241766e+00 -8.20097689e+01 1.33401517e+02 | -1.39241766e+00 -8.20097689e+01 1.33401517e+02 8 -7.54309227e+01 7.51693812e+01 -1.68032192e+02 | -7.54309227e+01 7.51693812e+01 -1.68032192e+02 9 5.73259698e+01 3.20153870e+02 -3.01690180e+02 | 5.73259698e+01 3.20153870e+02 -3.01690180e+02 10 1.94973705e+01 -3.13313482e+02 3.36320855e+02 | 1.94973705e+01 -3.13313482e+02 3.36320855e+02 11 -1.39241766e+00 -8.20097689e+01 1.33401517e+02 | -1.39241766e+00 -8.20097689e+01 1.33401517e+02 12 -7.54309227e+01 7.51693812e+01 -1.68032192e+02 | -7.54309227e+01 7.51693812e+01 -1.68032192e+02 13 5.73259698e+01 3.20153870e+02 -3.01690180e+02 | 5.73259698e+01 3.20153870e+02 -3.01690180e+02 14 1.94973705e+01 -3.13313482e+02 3.36320855e+02 | 1.94973705e+01 -3.13313482e+02 3.36320855e+02 15 -1.39241766e+00 -8.20097689e+01 1.33401517e+02 | -1.39241766e+00 -8.20097689e+01 1.33401517e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rg, PBC = FTF (Configuration in file "config-Rg-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 24.348802791 2^p V(r_1,...,r_N) = 24.348802791 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.17746940e+02 -6.29843628e+01 -8.40164098e+01 | -1.17746940e+02 -6.29843628e+01 -8.40164098e+01 1 1.00382204e+02 8.72011236e+01 -1.88849790e+01 | 1.00382204e+02 8.72011236e+01 -1.88849790e+01 2 1.01922113e+02 2.68849555e+01 9.66921108e+01 | 1.01922113e+02 2.68849555e+01 9.66921108e+01 3 -8.45573783e+01 -5.11017163e+01 6.20927801e+00 | -8.45573783e+01 -5.11017163e+01 6.20927801e+00 4 -1.17746940e+02 -6.29843628e+01 -8.40164098e+01 | -1.17746940e+02 -6.29843628e+01 -8.40164098e+01 5 1.00382204e+02 8.72011236e+01 -1.88849790e+01 | 1.00382204e+02 8.72011236e+01 -1.88849790e+01 6 1.01922113e+02 2.68849555e+01 9.66921108e+01 | 1.01922113e+02 2.68849555e+01 9.66921108e+01 7 -8.45573783e+01 -5.11017163e+01 6.20927801e+00 | -8.45573783e+01 -5.11017163e+01 6.20927801e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rg, PBC = FFT (Configuration in file "config-Rg-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 545.443227215 2^p V(r_1,...,r_N) = 545.443227215 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.25670936e+02 -3.91240818e+02 6.05411999e+02 | -4.25670936e+02 -3.91240818e+02 6.05411999e+02 1 3.10074894e+02 1.28198103e+02 2.49013596e+02 | 3.10074894e+02 1.28198103e+02 2.49013596e+02 2 9.14744584e+02 -6.95278056e+02 -4.54435680e+02 | 9.14744584e+02 -6.95278056e+02 -4.54435680e+02 3 -7.99148542e+02 9.58320770e+02 -3.99989915e+02 | -7.99148542e+02 9.58320770e+02 -3.99989915e+02 4 -4.25670936e+02 -3.91240818e+02 6.05411999e+02 | -4.25670936e+02 -3.91240818e+02 6.05411999e+02 5 3.10074894e+02 1.28198103e+02 2.49013596e+02 | 3.10074894e+02 1.28198103e+02 2.49013596e+02 6 9.14744584e+02 -6.95278056e+02 -4.54435680e+02 | 9.14744584e+02 -6.95278056e+02 -4.54435680e+02 7 -7.99148542e+02 9.58320770e+02 -3.99989915e+02 | -7.99148542e+02 9.58320770e+02 -3.99989915e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh, PBC = TTT (Configuration in file "config-Rh-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 39210548.6358 2^p V(r_1,...,r_N) = 39210548.6358 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.37975745e+05 -6.83359094e+05 -6.97803016e+05 | -8.37975745e+05 -6.83359094e+05 -6.97803016e+05 1 4.44177413e+06 3.27235677e+06 -5.37162125e+06 | 4.44177413e+06 3.27235677e+06 -5.37162125e+06 2 3.56240808e+07 -4.60486430e+07 5.06872587e+06 | 3.56240808e+07 -4.60486430e+07 5.06872587e+06 3 -3.92278792e+07 4.34596453e+07 1.00069840e+06 | -3.92278792e+07 4.34596453e+07 1.00069840e+06 4 -8.37975745e+05 -6.83359094e+05 -6.97803016e+05 | -8.37975745e+05 -6.83359094e+05 -6.97803016e+05 5 4.44177413e+06 3.27235677e+06 -5.37162125e+06 | 4.44177413e+06 3.27235677e+06 -5.37162125e+06 6 3.56240808e+07 -4.60486430e+07 5.06872587e+06 | 3.56240808e+07 -4.60486430e+07 5.06872587e+06 7 -3.92278792e+07 4.34596453e+07 1.00069840e+06 | -3.92278792e+07 4.34596453e+07 1.00069840e+06 8 -8.37975745e+05 -6.83359094e+05 -6.97803016e+05 | -8.37975745e+05 -6.83359094e+05 -6.97803016e+05 9 4.44177413e+06 3.27235677e+06 -5.37162125e+06 | 4.44177413e+06 3.27235677e+06 -5.37162125e+06 10 3.56240808e+07 -4.60486430e+07 5.06872587e+06 | 3.56240808e+07 -4.60486430e+07 5.06872587e+06 11 -3.92278792e+07 4.34596453e+07 1.00069840e+06 | -3.92278792e+07 4.34596453e+07 1.00069840e+06 12 -8.37975745e+05 -6.83359094e+05 -6.97803016e+05 | -8.37975745e+05 -6.83359094e+05 -6.97803016e+05 13 4.44177413e+06 3.27235677e+06 -5.37162125e+06 | 4.44177413e+06 3.27235677e+06 -5.37162125e+06 14 3.56240808e+07 -4.60486430e+07 5.06872587e+06 | 3.56240808e+07 -4.60486430e+07 5.06872587e+06 15 -3.92278792e+07 4.34596453e+07 1.00069840e+06 | -3.92278792e+07 4.34596453e+07 1.00069840e+06 16 -8.37975745e+05 -6.83359094e+05 -6.97803016e+05 | -8.37975745e+05 -6.83359094e+05 -6.97803016e+05 17 4.44177413e+06 3.27235677e+06 -5.37162125e+06 | 4.44177413e+06 3.27235677e+06 -5.37162125e+06 18 3.56240808e+07 -4.60486430e+07 5.06872587e+06 | 3.56240808e+07 -4.60486430e+07 5.06872587e+06 19 -3.92278792e+07 4.34596453e+07 1.00069840e+06 | -3.92278792e+07 4.34596453e+07 1.00069840e+06 20 -8.37975745e+05 -6.83359094e+05 -6.97803016e+05 | -8.37975745e+05 -6.83359094e+05 -6.97803016e+05 21 4.44177413e+06 3.27235677e+06 -5.37162125e+06 | 4.44177413e+06 3.27235677e+06 -5.37162125e+06 22 3.56240808e+07 -4.60486430e+07 5.06872587e+06 | 3.56240808e+07 -4.60486430e+07 5.06872587e+06 23 -3.92278792e+07 4.34596453e+07 1.00069840e+06 | -3.92278792e+07 4.34596453e+07 1.00069840e+06 24 -8.37975745e+05 -6.83359094e+05 -6.97803016e+05 | -8.37975745e+05 -6.83359094e+05 -6.97803016e+05 25 4.44177413e+06 3.27235677e+06 -5.37162125e+06 | 4.44177413e+06 3.27235677e+06 -5.37162125e+06 26 3.56240808e+07 -4.60486430e+07 5.06872587e+06 | 3.56240808e+07 -4.60486430e+07 5.06872587e+06 27 -3.92278792e+07 4.34596453e+07 1.00069840e+06 | -3.92278792e+07 4.34596453e+07 1.00069840e+06 28 -8.37975745e+05 -6.83359094e+05 -6.97803016e+05 | -8.37975745e+05 -6.83359094e+05 -6.97803016e+05 29 4.44177413e+06 3.27235677e+06 -5.37162125e+06 | 4.44177413e+06 3.27235677e+06 -5.37162125e+06 30 3.56240808e+07 -4.60486430e+07 5.06872587e+06 | 3.56240808e+07 -4.60486430e+07 5.06872587e+06 31 -3.92278792e+07 4.34596453e+07 1.00069840e+06 | -3.92278792e+07 4.34596453e+07 1.00069840e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh, PBC = TTF (Configuration in file "config-Rh-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 32521.6079813 2^p V(r_1,...,r_N) = 32521.6079813 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.63315856e+03 -3.20544649e+04 -2.63301673e+04 | -8.63315856e+03 -3.20544649e+04 -2.63301673e+04 1 1.69320571e+04 1.56286965e+04 -3.58568789e+03 | 1.69320571e+04 1.56286965e+04 -3.58568789e+03 2 1.13892112e+03 -2.68748579e+03 2.65483659e+03 | 1.13892112e+03 -2.68748579e+03 2.65483659e+03 3 -9.43781967e+03 1.91132541e+04 2.72610186e+04 | -9.43781967e+03 1.91132541e+04 2.72610186e+04 4 -8.63315856e+03 -3.20544649e+04 -2.63301673e+04 | -8.63315856e+03 -3.20544649e+04 -2.63301673e+04 5 1.69320571e+04 1.56286965e+04 -3.58568789e+03 | 1.69320571e+04 1.56286965e+04 -3.58568789e+03 6 1.13892112e+03 -2.68748579e+03 2.65483659e+03 | 1.13892112e+03 -2.68748579e+03 2.65483659e+03 7 -9.43781967e+03 1.91132541e+04 2.72610186e+04 | -9.43781967e+03 1.91132541e+04 2.72610186e+04 8 -8.63315856e+03 -3.20544649e+04 -2.63301673e+04 | -8.63315856e+03 -3.20544649e+04 -2.63301673e+04 9 1.69320571e+04 1.56286965e+04 -3.58568789e+03 | 1.69320571e+04 1.56286965e+04 -3.58568789e+03 10 1.13892112e+03 -2.68748579e+03 2.65483659e+03 | 1.13892112e+03 -2.68748579e+03 2.65483659e+03 11 -9.43781967e+03 1.91132541e+04 2.72610186e+04 | -9.43781967e+03 1.91132541e+04 2.72610186e+04 12 -8.63315856e+03 -3.20544649e+04 -2.63301673e+04 | -8.63315856e+03 -3.20544649e+04 -2.63301673e+04 13 1.69320571e+04 1.56286965e+04 -3.58568789e+03 | 1.69320571e+04 1.56286965e+04 -3.58568789e+03 14 1.13892112e+03 -2.68748579e+03 2.65483659e+03 | 1.13892112e+03 -2.68748579e+03 2.65483659e+03 15 -9.43781967e+03 1.91132541e+04 2.72610186e+04 | -9.43781967e+03 1.91132541e+04 2.72610186e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh, PBC = TFT (Configuration in file "config-Rh-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4338.4514673 2^p V(r_1,...,r_N) = 4338.4514673 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.68776819e+02 -2.45364502e+03 -2.38388756e+03 | -2.68776819e+02 -2.45364502e+03 -2.38388756e+03 1 -9.90716584e+02 7.02630145e+02 5.03832297e+02 | -9.90716584e+02 7.02630145e+02 5.03832297e+02 2 5.80346336e+02 -7.50379627e+02 4.87419115e+02 | 5.80346336e+02 -7.50379627e+02 4.87419115e+02 3 6.79147068e+02 2.50139450e+03 1.39263615e+03 | 6.79147068e+02 2.50139450e+03 1.39263615e+03 4 -2.68776819e+02 -2.45364502e+03 -2.38388756e+03 | -2.68776819e+02 -2.45364502e+03 -2.38388756e+03 5 -9.90716584e+02 7.02630145e+02 5.03832297e+02 | -9.90716584e+02 7.02630145e+02 5.03832297e+02 6 5.80346336e+02 -7.50379627e+02 4.87419115e+02 | 5.80346336e+02 -7.50379627e+02 4.87419115e+02 7 6.79147068e+02 2.50139450e+03 1.39263615e+03 | 6.79147068e+02 2.50139450e+03 1.39263615e+03 8 -2.68776819e+02 -2.45364502e+03 -2.38388756e+03 | -2.68776819e+02 -2.45364502e+03 -2.38388756e+03 9 -9.90716584e+02 7.02630145e+02 5.03832297e+02 | -9.90716584e+02 7.02630145e+02 5.03832297e+02 10 5.80346336e+02 -7.50379627e+02 4.87419115e+02 | 5.80346336e+02 -7.50379627e+02 4.87419115e+02 11 6.79147068e+02 2.50139450e+03 1.39263615e+03 | 6.79147068e+02 2.50139450e+03 1.39263615e+03 12 -2.68776819e+02 -2.45364502e+03 -2.38388756e+03 | -2.68776819e+02 -2.45364502e+03 -2.38388756e+03 13 -9.90716584e+02 7.02630145e+02 5.03832297e+02 | -9.90716584e+02 7.02630145e+02 5.03832297e+02 14 5.80346336e+02 -7.50379627e+02 4.87419115e+02 | 5.80346336e+02 -7.50379627e+02 4.87419115e+02 15 6.79147068e+02 2.50139450e+03 1.39263615e+03 | 6.79147068e+02 2.50139450e+03 1.39263615e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh, PBC = TFF (Configuration in file "config-Rh-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3481.11759649 2^p V(r_1,...,r_N) = 3481.11759649 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.68380711e+02 -7.29456541e+02 -1.34021262e+03 | 8.68380711e+02 -7.29456541e+02 -1.34021262e+03 1 9.03733441e+02 2.86609128e+03 -5.85378480e+03 | 9.03733441e+02 2.86609128e+03 -5.85378480e+03 2 -7.26333510e+02 -3.29499937e+03 4.11735571e+03 | -7.26333510e+02 -3.29499937e+03 4.11735571e+03 3 -1.04578064e+03 1.15836463e+03 3.07664171e+03 | -1.04578064e+03 1.15836463e+03 3.07664171e+03 4 8.68380711e+02 -7.29456541e+02 -1.34021262e+03 | 8.68380711e+02 -7.29456541e+02 -1.34021262e+03 5 9.03733441e+02 2.86609128e+03 -5.85378480e+03 | 9.03733441e+02 2.86609128e+03 -5.85378480e+03 6 -7.26333510e+02 -3.29499937e+03 4.11735571e+03 | -7.26333510e+02 -3.29499937e+03 4.11735571e+03 7 -1.04578064e+03 1.15836463e+03 3.07664171e+03 | -1.04578064e+03 1.15836463e+03 3.07664171e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh, PBC = FTT (Configuration in file "config-Rh-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 30904.3883526 2^p V(r_1,...,r_N) = 30904.3883526 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.95289388e+02 2.13402112e+04 3.29932194e+04 | -2.95289388e+02 2.13402112e+04 3.29932194e+04 1 2.83250791e+03 6.23317472e+03 -6.64878916e+03 | 2.83250791e+03 6.23317472e+03 -6.64878916e+03 2 7.52328347e+03 -3.15137251e+03 -1.98068001e+03 | 7.52328347e+03 -3.15137251e+03 -1.98068001e+03 3 -1.00605020e+04 -2.44220134e+04 -2.43637502e+04 | -1.00605020e+04 -2.44220134e+04 -2.43637502e+04 4 -2.95289388e+02 2.13402112e+04 3.29932194e+04 | -2.95289388e+02 2.13402112e+04 3.29932194e+04 5 2.83250791e+03 6.23317472e+03 -6.64878916e+03 | 2.83250791e+03 6.23317472e+03 -6.64878916e+03 6 7.52328347e+03 -3.15137251e+03 -1.98068001e+03 | 7.52328347e+03 -3.15137251e+03 -1.98068001e+03 7 -1.00605020e+04 -2.44220134e+04 -2.43637502e+04 | -1.00605020e+04 -2.44220134e+04 -2.43637502e+04 8 -2.95289388e+02 2.13402112e+04 3.29932194e+04 | -2.95289388e+02 2.13402112e+04 3.29932194e+04 9 2.83250791e+03 6.23317472e+03 -6.64878916e+03 | 2.83250791e+03 6.23317472e+03 -6.64878916e+03 10 7.52328347e+03 -3.15137251e+03 -1.98068001e+03 | 7.52328347e+03 -3.15137251e+03 -1.98068001e+03 11 -1.00605020e+04 -2.44220134e+04 -2.43637502e+04 | -1.00605020e+04 -2.44220134e+04 -2.43637502e+04 12 -2.95289388e+02 2.13402112e+04 3.29932194e+04 | -2.95289388e+02 2.13402112e+04 3.29932194e+04 13 2.83250791e+03 6.23317472e+03 -6.64878916e+03 | 2.83250791e+03 6.23317472e+03 -6.64878916e+03 14 7.52328347e+03 -3.15137251e+03 -1.98068001e+03 | 7.52328347e+03 -3.15137251e+03 -1.98068001e+03 15 -1.00605020e+04 -2.44220134e+04 -2.43637502e+04 | -1.00605020e+04 -2.44220134e+04 -2.43637502e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh, PBC = FTF (Configuration in file "config-Rh-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4764.55055663 2^p V(r_1,...,r_N) = 4764.55055663 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.53190862e+03 -3.36865752e+03 -2.78255118e+03 | -5.53190862e+03 -3.36865752e+03 -2.78255118e+03 1 4.82817910e+03 5.75762132e+03 -3.06482277e+03 | 4.82817910e+03 5.75762132e+03 -3.06482277e+03 2 2.13662483e+03 -2.95657625e+03 4.77701501e+03 | 2.13662483e+03 -2.95657625e+03 4.77701501e+03 3 -1.43289531e+03 5.67612450e+02 1.07035895e+03 | -1.43289531e+03 5.67612450e+02 1.07035895e+03 4 -5.53190862e+03 -3.36865752e+03 -2.78255118e+03 | -5.53190862e+03 -3.36865752e+03 -2.78255118e+03 5 4.82817910e+03 5.75762132e+03 -3.06482277e+03 | 4.82817910e+03 5.75762132e+03 -3.06482277e+03 6 2.13662483e+03 -2.95657625e+03 4.77701501e+03 | 2.13662483e+03 -2.95657625e+03 4.77701501e+03 7 -1.43289531e+03 5.67612450e+02 1.07035895e+03 | -1.43289531e+03 5.67612450e+02 1.07035895e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh, PBC = FFT (Configuration in file "config-Rh-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 894.702648623 2^p V(r_1,...,r_N) = 894.702648623 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.05794027e+02 -8.31928281e+02 3.34720704e+02 | -5.05794027e+02 -8.31928281e+02 3.34720704e+02 1 9.97887889e+02 5.23079817e+02 3.03531089e+02 | 9.97887889e+02 5.23079817e+02 3.03531089e+02 2 3.48958921e+02 -4.40857084e+02 -3.08556462e+02 | 3.48958921e+02 -4.40857084e+02 -3.08556462e+02 3 -8.41052783e+02 7.49705548e+02 -3.29695331e+02 | -8.41052783e+02 7.49705548e+02 -3.29695331e+02 4 -5.05794027e+02 -8.31928281e+02 3.34720704e+02 | -5.05794027e+02 -8.31928281e+02 3.34720704e+02 5 9.97887889e+02 5.23079817e+02 3.03531089e+02 | 9.97887889e+02 5.23079817e+02 3.03531089e+02 6 3.48958921e+02 -4.40857084e+02 -3.08556462e+02 | 3.48958921e+02 -4.40857084e+02 -3.08556462e+02 7 -8.41052783e+02 7.49705548e+02 -3.29695331e+02 | -8.41052783e+02 7.49705548e+02 -3.29695331e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rn, PBC = TTT (Configuration in file "config-Rn-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 28611.6577214 2^p V(r_1,...,r_N) = 28611.6577214 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.29822310e+04 -7.76536133e+03 -6.13047309e+03 | -1.29822310e+04 -7.76536133e+03 -6.13047309e+03 1 9.94375352e+03 1.70903862e+04 -8.81568120e+03 | 9.94375352e+03 1.70903862e+04 -8.81568120e+03 2 4.69699544e+03 -1.12426189e+04 1.20935362e+04 | 4.69699544e+03 -1.12426189e+04 1.20935362e+04 3 -1.65851793e+03 1.91759407e+03 2.85261806e+03 | -1.65851793e+03 1.91759407e+03 2.85261806e+03 4 -1.29822310e+04 -7.76536133e+03 -6.13047309e+03 | -1.29822310e+04 -7.76536133e+03 -6.13047309e+03 5 9.94375352e+03 1.70903862e+04 -8.81568120e+03 | 9.94375352e+03 1.70903862e+04 -8.81568120e+03 6 4.69699544e+03 -1.12426189e+04 1.20935362e+04 | 4.69699544e+03 -1.12426189e+04 1.20935362e+04 7 -1.65851793e+03 1.91759407e+03 2.85261806e+03 | -1.65851793e+03 1.91759407e+03 2.85261806e+03 8 -1.29822310e+04 -7.76536133e+03 -6.13047309e+03 | -1.29822310e+04 -7.76536133e+03 -6.13047309e+03 9 9.94375352e+03 1.70903862e+04 -8.81568120e+03 | 9.94375352e+03 1.70903862e+04 -8.81568120e+03 10 4.69699544e+03 -1.12426189e+04 1.20935362e+04 | 4.69699544e+03 -1.12426189e+04 1.20935362e+04 11 -1.65851793e+03 1.91759407e+03 2.85261806e+03 | -1.65851793e+03 1.91759407e+03 2.85261806e+03 12 -1.29822310e+04 -7.76536133e+03 -6.13047309e+03 | -1.29822310e+04 -7.76536133e+03 -6.13047309e+03 13 9.94375352e+03 1.70903862e+04 -8.81568120e+03 | 9.94375352e+03 1.70903862e+04 -8.81568120e+03 14 4.69699544e+03 -1.12426189e+04 1.20935362e+04 | 4.69699544e+03 -1.12426189e+04 1.20935362e+04 15 -1.65851793e+03 1.91759407e+03 2.85261806e+03 | -1.65851793e+03 1.91759407e+03 2.85261806e+03 16 -1.29822310e+04 -7.76536133e+03 -6.13047309e+03 | -1.29822310e+04 -7.76536133e+03 -6.13047309e+03 17 9.94375352e+03 1.70903862e+04 -8.81568120e+03 | 9.94375352e+03 1.70903862e+04 -8.81568120e+03 18 4.69699544e+03 -1.12426189e+04 1.20935362e+04 | 4.69699544e+03 -1.12426189e+04 1.20935362e+04 19 -1.65851793e+03 1.91759407e+03 2.85261806e+03 | -1.65851793e+03 1.91759407e+03 2.85261806e+03 20 -1.29822310e+04 -7.76536133e+03 -6.13047309e+03 | -1.29822310e+04 -7.76536133e+03 -6.13047309e+03 21 9.94375352e+03 1.70903862e+04 -8.81568120e+03 | 9.94375352e+03 1.70903862e+04 -8.81568120e+03 22 4.69699544e+03 -1.12426189e+04 1.20935362e+04 | 4.69699544e+03 -1.12426189e+04 1.20935362e+04 23 -1.65851793e+03 1.91759407e+03 2.85261806e+03 | -1.65851793e+03 1.91759407e+03 2.85261806e+03 24 -1.29822310e+04 -7.76536133e+03 -6.13047309e+03 | -1.29822310e+04 -7.76536133e+03 -6.13047309e+03 25 9.94375352e+03 1.70903862e+04 -8.81568120e+03 | 9.94375352e+03 1.70903862e+04 -8.81568120e+03 26 4.69699544e+03 -1.12426189e+04 1.20935362e+04 | 4.69699544e+03 -1.12426189e+04 1.20935362e+04 27 -1.65851793e+03 1.91759407e+03 2.85261806e+03 | -1.65851793e+03 1.91759407e+03 2.85261806e+03 28 -1.29822310e+04 -7.76536133e+03 -6.13047309e+03 | -1.29822310e+04 -7.76536133e+03 -6.13047309e+03 29 9.94375352e+03 1.70903862e+04 -8.81568120e+03 | 9.94375352e+03 1.70903862e+04 -8.81568120e+03 30 4.69699544e+03 -1.12426189e+04 1.20935362e+04 | 4.69699544e+03 -1.12426189e+04 1.20935362e+04 31 -1.65851793e+03 1.91759407e+03 2.85261806e+03 | -1.65851793e+03 1.91759407e+03 2.85261806e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rn, PBC = TTF (Configuration in file "config-Rn-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 368.806305054 2^p V(r_1,...,r_N) = 368.806305054 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.50557303e+02 -2.81032959e+02 -1.84349576e+02 | -1.50557303e+02 -2.81032959e+02 -1.84349576e+02 1 1.31614189e+02 1.24956594e+02 -9.07590109e+01 | 1.31614189e+02 1.24956594e+02 -9.07590109e+01 2 1.04024000e+02 1.21540798e+01 1.07728143e+02 | 1.04024000e+02 1.21540798e+01 1.07728143e+02 3 -8.50808860e+01 1.43922285e+02 1.67380444e+02 | -8.50808860e+01 1.43922285e+02 1.67380444e+02 4 -1.50557303e+02 -2.81032959e+02 -1.84349576e+02 | -1.50557303e+02 -2.81032959e+02 -1.84349576e+02 5 1.31614189e+02 1.24956594e+02 -9.07590109e+01 | 1.31614189e+02 1.24956594e+02 -9.07590109e+01 6 1.04024000e+02 1.21540798e+01 1.07728143e+02 | 1.04024000e+02 1.21540798e+01 1.07728143e+02 7 -8.50808860e+01 1.43922285e+02 1.67380444e+02 | -8.50808860e+01 1.43922285e+02 1.67380444e+02 8 -1.50557303e+02 -2.81032959e+02 -1.84349576e+02 | -1.50557303e+02 -2.81032959e+02 -1.84349576e+02 9 1.31614189e+02 1.24956594e+02 -9.07590109e+01 | 1.31614189e+02 1.24956594e+02 -9.07590109e+01 10 1.04024000e+02 1.21540798e+01 1.07728143e+02 | 1.04024000e+02 1.21540798e+01 1.07728143e+02 11 -8.50808860e+01 1.43922285e+02 1.67380444e+02 | -8.50808860e+01 1.43922285e+02 1.67380444e+02 12 -1.50557303e+02 -2.81032959e+02 -1.84349576e+02 | -1.50557303e+02 -2.81032959e+02 -1.84349576e+02 13 1.31614189e+02 1.24956594e+02 -9.07590109e+01 | 1.31614189e+02 1.24956594e+02 -9.07590109e+01 14 1.04024000e+02 1.21540798e+01 1.07728143e+02 | 1.04024000e+02 1.21540798e+01 1.07728143e+02 15 -8.50808860e+01 1.43922285e+02 1.67380444e+02 | -8.50808860e+01 1.43922285e+02 1.67380444e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rn, PBC = TFT (Configuration in file "config-Rn-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 252.104248498 2^p V(r_1,...,r_N) = 252.104248498 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.16657597e+02 -4.19000965e+01 -1.16921172e+02 | -1.16657597e+02 -4.19000965e+01 -1.16921172e+02 1 2.12208167e+01 4.53960872e+01 -3.32754149e+01 | 2.12208167e+01 4.53960872e+01 -3.32754149e+01 2 1.91133213e+02 -1.25311027e+02 1.18328955e+02 | 1.91133213e+02 -1.25311027e+02 1.18328955e+02 3 -9.56964325e+01 1.21815036e+02 3.18676321e+01 | -9.56964325e+01 1.21815036e+02 3.18676321e+01 4 -1.16657597e+02 -4.19000965e+01 -1.16921172e+02 | -1.16657597e+02 -4.19000965e+01 -1.16921172e+02 5 2.12208167e+01 4.53960872e+01 -3.32754149e+01 | 2.12208167e+01 4.53960872e+01 -3.32754149e+01 6 1.91133213e+02 -1.25311027e+02 1.18328955e+02 | 1.91133213e+02 -1.25311027e+02 1.18328955e+02 7 -9.56964325e+01 1.21815036e+02 3.18676321e+01 | -9.56964325e+01 1.21815036e+02 3.18676321e+01 8 -1.16657597e+02 -4.19000965e+01 -1.16921172e+02 | -1.16657597e+02 -4.19000965e+01 -1.16921172e+02 9 2.12208167e+01 4.53960872e+01 -3.32754149e+01 | 2.12208167e+01 4.53960872e+01 -3.32754149e+01 10 1.91133213e+02 -1.25311027e+02 1.18328955e+02 | 1.91133213e+02 -1.25311027e+02 1.18328955e+02 11 -9.56964325e+01 1.21815036e+02 3.18676321e+01 | -9.56964325e+01 1.21815036e+02 3.18676321e+01 12 -1.16657597e+02 -4.19000965e+01 -1.16921172e+02 | -1.16657597e+02 -4.19000965e+01 -1.16921172e+02 13 2.12208167e+01 4.53960872e+01 -3.32754149e+01 | 2.12208167e+01 4.53960872e+01 -3.32754149e+01 14 1.91133213e+02 -1.25311027e+02 1.18328955e+02 | 1.91133213e+02 -1.25311027e+02 1.18328955e+02 15 -9.56964325e+01 1.21815036e+02 3.18676321e+01 | -9.56964325e+01 1.21815036e+02 3.18676321e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rn, PBC = TFF (Configuration in file "config-Rn-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 171.512157131 2^p V(r_1,...,r_N) = 171.512157131 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.86906494e+01 -4.02349546e+01 -6.91342790e+01 | -6.86906494e+01 -4.02349546e+01 -6.91342790e+01 1 4.50320156e+01 7.19994730e+01 -6.37532315e+01 | 4.50320156e+01 7.19994730e+01 -6.37532315e+01 2 3.35458737e+02 -3.19764084e+02 -3.70851506e+01 | 3.35458737e+02 -3.19764084e+02 -3.70851506e+01 3 -3.11800103e+02 2.87999566e+02 1.69972661e+02 | -3.11800103e+02 2.87999566e+02 1.69972661e+02 4 -6.86906494e+01 -4.02349546e+01 -6.91342790e+01 | -6.86906494e+01 -4.02349546e+01 -6.91342790e+01 5 4.50320156e+01 7.19994730e+01 -6.37532315e+01 | 4.50320156e+01 7.19994730e+01 -6.37532315e+01 6 3.35458737e+02 -3.19764084e+02 -3.70851506e+01 | 3.35458737e+02 -3.19764084e+02 -3.70851506e+01 7 -3.11800103e+02 2.87999566e+02 1.69972661e+02 | -3.11800103e+02 2.87999566e+02 1.69972661e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rn, PBC = FTT (Configuration in file "config-Rn-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 202.033272702 2^p V(r_1,...,r_N) = 202.033272702 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.94145084e+00 1.61698084e+02 -1.86259869e+02 | -7.94145084e+00 1.61698084e+02 -1.86259869e+02 1 1.55575979e+01 -3.89998607e+01 -1.72293997e+01 | 1.55575979e+01 -3.89998607e+01 -1.72293997e+01 2 1.88852740e+01 4.00152945e+01 2.19620262e+01 | 1.88852740e+01 4.00152945e+01 2.19620262e+01 3 -2.65014211e+01 -1.62713517e+02 1.81527243e+02 | -2.65014211e+01 -1.62713517e+02 1.81527243e+02 4 -7.94145084e+00 1.61698084e+02 -1.86259869e+02 | -7.94145084e+00 1.61698084e+02 -1.86259869e+02 5 1.55575979e+01 -3.89998607e+01 -1.72293997e+01 | 1.55575979e+01 -3.89998607e+01 -1.72293997e+01 6 1.88852740e+01 4.00152945e+01 2.19620262e+01 | 1.88852740e+01 4.00152945e+01 2.19620262e+01 7 -2.65014211e+01 -1.62713517e+02 1.81527243e+02 | -2.65014211e+01 -1.62713517e+02 1.81527243e+02 8 -7.94145084e+00 1.61698084e+02 -1.86259869e+02 | -7.94145084e+00 1.61698084e+02 -1.86259869e+02 9 1.55575979e+01 -3.89998607e+01 -1.72293997e+01 | 1.55575979e+01 -3.89998607e+01 -1.72293997e+01 10 1.88852740e+01 4.00152945e+01 2.19620262e+01 | 1.88852740e+01 4.00152945e+01 2.19620262e+01 11 -2.65014211e+01 -1.62713517e+02 1.81527243e+02 | -2.65014211e+01 -1.62713517e+02 1.81527243e+02 12 -7.94145084e+00 1.61698084e+02 -1.86259869e+02 | -7.94145084e+00 1.61698084e+02 -1.86259869e+02 13 1.55575979e+01 -3.89998607e+01 -1.72293997e+01 | 1.55575979e+01 -3.89998607e+01 -1.72293997e+01 14 1.88852740e+01 4.00152945e+01 2.19620262e+01 | 1.88852740e+01 4.00152945e+01 2.19620262e+01 15 -2.65014211e+01 -1.62713517e+02 1.81527243e+02 | -2.65014211e+01 -1.62713517e+02 1.81527243e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rn, PBC = FTF (Configuration in file "config-Rn-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 174.583299649 2^p V(r_1,...,r_N) = 174.583299649 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.48764532e+02 1.61149221e+02 -1.25153267e+02 | -1.48764532e+02 1.61149221e+02 -1.25153267e+02 1 2.25426309e+02 -1.95009013e+02 -1.80933738e+02 | 2.25426309e+02 -1.95009013e+02 -1.80933738e+02 2 3.83974510e+01 1.23935600e+02 1.20639270e+02 | 3.83974510e+01 1.23935600e+02 1.20639270e+02 3 -1.15059228e+02 -9.00758079e+01 1.85447735e+02 | -1.15059228e+02 -9.00758079e+01 1.85447735e+02 4 -1.48764532e+02 1.61149221e+02 -1.25153267e+02 | -1.48764532e+02 1.61149221e+02 -1.25153267e+02 5 2.25426309e+02 -1.95009013e+02 -1.80933738e+02 | 2.25426309e+02 -1.95009013e+02 -1.80933738e+02 6 3.83974510e+01 1.23935600e+02 1.20639270e+02 | 3.83974510e+01 1.23935600e+02 1.20639270e+02 7 -1.15059228e+02 -9.00758079e+01 1.85447735e+02 | -1.15059228e+02 -9.00758079e+01 1.85447735e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rn, PBC = FFT (Configuration in file "config-Rn-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 103.398453507 2^p V(r_1,...,r_N) = 103.398453507 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.38016730e+02 -1.84474416e+02 -3.65885105e+01 | -1.38016730e+02 -1.84474416e+02 -3.65885105e+01 1 1.68869682e+02 1.71510148e+02 -2.46730739e+01 | 1.68869682e+02 1.71510148e+02 -2.46730739e+01 2 2.64171970e+01 -2.34761312e+01 4.83055481e+00 | 2.64171970e+01 -2.34761312e+01 4.83055481e+00 3 -5.72701484e+01 3.64403998e+01 5.64310296e+01 | -5.72701484e+01 3.64403998e+01 5.64310296e+01 4 -1.38016730e+02 -1.84474416e+02 -3.65885105e+01 | -1.38016730e+02 -1.84474416e+02 -3.65885105e+01 5 1.68869682e+02 1.71510148e+02 -2.46730739e+01 | 1.68869682e+02 1.71510148e+02 -2.46730739e+01 6 2.64171970e+01 -2.34761312e+01 4.83055481e+00 | 2.64171970e+01 -2.34761312e+01 4.83055481e+00 7 -5.72701484e+01 3.64403998e+01 5.64310296e+01 | -5.72701484e+01 3.64403998e+01 5.64310296e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ru, PBC = TTT (Configuration in file "config-Ru-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 113732850.495 2^p V(r_1,...,r_N) = 113732850.495 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.54351088e+07 -5.65079228e+07 -1.26598611e+08 | -5.54351088e+07 -5.65079228e+07 -1.26598611e+08 1 2.41162685e+07 9.46887006e+06 -2.15990276e+07 | 2.41162685e+07 9.46887006e+06 -2.15990276e+07 2 1.42312523e+07 -1.31776056e+07 8.73312630e+06 | 1.42312523e+07 -1.31776056e+07 8.73312630e+06 3 1.70875880e+07 6.02166583e+07 1.39464513e+08 | 1.70875880e+07 6.02166583e+07 1.39464513e+08 4 -5.54351088e+07 -5.65079228e+07 -1.26598611e+08 | -5.54351088e+07 -5.65079228e+07 -1.26598611e+08 5 2.41162685e+07 9.46887006e+06 -2.15990276e+07 | 2.41162685e+07 9.46887006e+06 -2.15990276e+07 6 1.42312523e+07 -1.31776056e+07 8.73312630e+06 | 1.42312523e+07 -1.31776056e+07 8.73312630e+06 7 1.70875880e+07 6.02166583e+07 1.39464513e+08 | 1.70875880e+07 6.02166583e+07 1.39464513e+08 8 -5.54351088e+07 -5.65079228e+07 -1.26598611e+08 | -5.54351088e+07 -5.65079228e+07 -1.26598611e+08 9 2.41162685e+07 9.46887006e+06 -2.15990276e+07 | 2.41162685e+07 9.46887006e+06 -2.15990276e+07 10 1.42312523e+07 -1.31776056e+07 8.73312630e+06 | 1.42312523e+07 -1.31776056e+07 8.73312630e+06 11 1.70875880e+07 6.02166583e+07 1.39464513e+08 | 1.70875880e+07 6.02166583e+07 1.39464513e+08 12 -5.54351088e+07 -5.65079228e+07 -1.26598611e+08 | -5.54351088e+07 -5.65079228e+07 -1.26598611e+08 13 2.41162685e+07 9.46887006e+06 -2.15990276e+07 | 2.41162685e+07 9.46887006e+06 -2.15990276e+07 14 1.42312523e+07 -1.31776056e+07 8.73312630e+06 | 1.42312523e+07 -1.31776056e+07 8.73312630e+06 15 1.70875880e+07 6.02166583e+07 1.39464513e+08 | 1.70875880e+07 6.02166583e+07 1.39464513e+08 16 -5.54351088e+07 -5.65079228e+07 -1.26598611e+08 | -5.54351088e+07 -5.65079228e+07 -1.26598611e+08 17 2.41162685e+07 9.46887006e+06 -2.15990276e+07 | 2.41162685e+07 9.46887006e+06 -2.15990276e+07 18 1.42312523e+07 -1.31776056e+07 8.73312630e+06 | 1.42312523e+07 -1.31776056e+07 8.73312630e+06 19 1.70875880e+07 6.02166583e+07 1.39464513e+08 | 1.70875880e+07 6.02166583e+07 1.39464513e+08 20 -5.54351088e+07 -5.65079228e+07 -1.26598611e+08 | -5.54351088e+07 -5.65079228e+07 -1.26598611e+08 21 2.41162685e+07 9.46887006e+06 -2.15990276e+07 | 2.41162685e+07 9.46887006e+06 -2.15990276e+07 22 1.42312523e+07 -1.31776056e+07 8.73312630e+06 | 1.42312523e+07 -1.31776056e+07 8.73312630e+06 23 1.70875880e+07 6.02166583e+07 1.39464513e+08 | 1.70875880e+07 6.02166583e+07 1.39464513e+08 24 -5.54351088e+07 -5.65079228e+07 -1.26598611e+08 | -5.54351088e+07 -5.65079228e+07 -1.26598611e+08 25 2.41162685e+07 9.46887006e+06 -2.15990276e+07 | 2.41162685e+07 9.46887006e+06 -2.15990276e+07 26 1.42312523e+07 -1.31776056e+07 8.73312630e+06 | 1.42312523e+07 -1.31776056e+07 8.73312630e+06 27 1.70875880e+07 6.02166583e+07 1.39464513e+08 | 1.70875880e+07 6.02166583e+07 1.39464513e+08 28 -5.54351088e+07 -5.65079228e+07 -1.26598611e+08 | -5.54351088e+07 -5.65079228e+07 -1.26598611e+08 29 2.41162685e+07 9.46887006e+06 -2.15990276e+07 | 2.41162685e+07 9.46887006e+06 -2.15990276e+07 30 1.42312523e+07 -1.31776056e+07 8.73312630e+06 | 1.42312523e+07 -1.31776056e+07 8.73312630e+06 31 1.70875880e+07 6.02166583e+07 1.39464513e+08 | 1.70875880e+07 6.02166583e+07 1.39464513e+08 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ru, PBC = TTF (Configuration in file "config-Ru-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9369.62907132 2^p V(r_1,...,r_N) = 9369.62907132 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.23686656e+03 -2.97526782e+03 -7.55586180e+03 | 4.23686656e+03 -2.97526782e+03 -7.55586180e+03 1 -1.02457946e+03 1.10522610e+03 -1.07758827e+03 | -1.02457946e+03 1.10522610e+03 -1.07758827e+03 2 -4.92075885e+03 -7.55747827e+02 4.95951880e+03 | -4.92075885e+03 -7.55747827e+02 4.95951880e+03 3 1.70847176e+03 2.62578955e+03 3.67393127e+03 | 1.70847176e+03 2.62578955e+03 3.67393127e+03 4 4.23686656e+03 -2.97526782e+03 -7.55586180e+03 | 4.23686656e+03 -2.97526782e+03 -7.55586180e+03 5 -1.02457946e+03 1.10522610e+03 -1.07758827e+03 | -1.02457946e+03 1.10522610e+03 -1.07758827e+03 6 -4.92075885e+03 -7.55747827e+02 4.95951880e+03 | -4.92075885e+03 -7.55747827e+02 4.95951880e+03 7 1.70847176e+03 2.62578955e+03 3.67393127e+03 | 1.70847176e+03 2.62578955e+03 3.67393127e+03 8 4.23686656e+03 -2.97526782e+03 -7.55586180e+03 | 4.23686656e+03 -2.97526782e+03 -7.55586180e+03 9 -1.02457946e+03 1.10522610e+03 -1.07758827e+03 | -1.02457946e+03 1.10522610e+03 -1.07758827e+03 10 -4.92075885e+03 -7.55747827e+02 4.95951880e+03 | -4.92075885e+03 -7.55747827e+02 4.95951880e+03 11 1.70847176e+03 2.62578955e+03 3.67393127e+03 | 1.70847176e+03 2.62578955e+03 3.67393127e+03 12 4.23686656e+03 -2.97526782e+03 -7.55586180e+03 | 4.23686656e+03 -2.97526782e+03 -7.55586180e+03 13 -1.02457946e+03 1.10522610e+03 -1.07758827e+03 | -1.02457946e+03 1.10522610e+03 -1.07758827e+03 14 -4.92075885e+03 -7.55747827e+02 4.95951880e+03 | -4.92075885e+03 -7.55747827e+02 4.95951880e+03 15 1.70847176e+03 2.62578955e+03 3.67393127e+03 | 1.70847176e+03 2.62578955e+03 3.67393127e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ru, PBC = TFT (Configuration in file "config-Ru-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12063.2121992 2^p V(r_1,...,r_N) = 12063.2121992 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.06997972e+03 -5.37715151e+03 -6.75435452e+03 | -1.06997972e+03 -5.37715151e+03 -6.75435452e+03 1 1.59388605e+03 1.87766550e+03 -1.76025937e+03 | 1.59388605e+03 1.87766550e+03 -1.76025937e+03 2 3.07952572e+03 -3.96825227e+03 3.42748008e+03 | 3.07952572e+03 -3.96825227e+03 3.42748008e+03 3 -3.60343205e+03 7.46773828e+03 5.08713382e+03 | -3.60343205e+03 7.46773828e+03 5.08713382e+03 4 -1.06997972e+03 -5.37715151e+03 -6.75435452e+03 | -1.06997972e+03 -5.37715151e+03 -6.75435452e+03 5 1.59388605e+03 1.87766550e+03 -1.76025937e+03 | 1.59388605e+03 1.87766550e+03 -1.76025937e+03 6 3.07952572e+03 -3.96825227e+03 3.42748008e+03 | 3.07952572e+03 -3.96825227e+03 3.42748008e+03 7 -3.60343205e+03 7.46773828e+03 5.08713382e+03 | -3.60343205e+03 7.46773828e+03 5.08713382e+03 8 -1.06997972e+03 -5.37715151e+03 -6.75435452e+03 | -1.06997972e+03 -5.37715151e+03 -6.75435452e+03 9 1.59388605e+03 1.87766550e+03 -1.76025937e+03 | 1.59388605e+03 1.87766550e+03 -1.76025937e+03 10 3.07952572e+03 -3.96825227e+03 3.42748008e+03 | 3.07952572e+03 -3.96825227e+03 3.42748008e+03 11 -3.60343205e+03 7.46773828e+03 5.08713382e+03 | -3.60343205e+03 7.46773828e+03 5.08713382e+03 12 -1.06997972e+03 -5.37715151e+03 -6.75435452e+03 | -1.06997972e+03 -5.37715151e+03 -6.75435452e+03 13 1.59388605e+03 1.87766550e+03 -1.76025937e+03 | 1.59388605e+03 1.87766550e+03 -1.76025937e+03 14 3.07952572e+03 -3.96825227e+03 3.42748008e+03 | 3.07952572e+03 -3.96825227e+03 3.42748008e+03 15 -3.60343205e+03 7.46773828e+03 5.08713382e+03 | -3.60343205e+03 7.46773828e+03 5.08713382e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ru, PBC = TFF (Configuration in file "config-Ru-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4968.4800317 2^p V(r_1,...,r_N) = 4968.4800317 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.04994043e+02 -9.70389049e+02 -7.82863527e+02 | -6.04994043e+02 -9.70389049e+02 -7.82863527e+02 1 -2.22742155e+03 5.70854891e+03 -1.09404337e+04 | -2.22742155e+03 5.70854891e+03 -1.09404337e+04 2 -5.50234201e+02 -6.79165735e+03 8.42314597e+03 | -5.50234201e+02 -6.79165735e+03 8.42314597e+03 3 3.38264979e+03 2.05349749e+03 3.30015129e+03 | 3.38264979e+03 2.05349749e+03 3.30015129e+03 4 -6.04994043e+02 -9.70389049e+02 -7.82863527e+02 | -6.04994043e+02 -9.70389049e+02 -7.82863527e+02 5 -2.22742155e+03 5.70854891e+03 -1.09404337e+04 | -2.22742155e+03 5.70854891e+03 -1.09404337e+04 6 -5.50234201e+02 -6.79165735e+03 8.42314597e+03 | -5.50234201e+02 -6.79165735e+03 8.42314597e+03 7 3.38264979e+03 2.05349749e+03 3.30015129e+03 | 3.38264979e+03 2.05349749e+03 3.30015129e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ru, PBC = FTT (Configuration in file "config-Ru-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16162.8064756 2^p V(r_1,...,r_N) = 16162.8064756 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.04481166e+03 1.41778247e+04 1.35779376e+04 | -2.04481166e+03 1.41778247e+04 1.35779376e+04 1 2.07769650e+03 4.73128079e+02 9.36263118e+02 | 2.07769650e+03 4.73128079e+02 9.36263118e+02 2 3.49164271e+03 6.74090285e+02 -1.97529476e+03 | 3.49164271e+03 6.74090285e+02 -1.97529476e+03 3 -3.52452755e+03 -1.53250430e+04 -1.25389060e+04 | -3.52452755e+03 -1.53250430e+04 -1.25389060e+04 4 -2.04481166e+03 1.41778247e+04 1.35779376e+04 | -2.04481166e+03 1.41778247e+04 1.35779376e+04 5 2.07769650e+03 4.73128079e+02 9.36263118e+02 | 2.07769650e+03 4.73128079e+02 9.36263118e+02 6 3.49164271e+03 6.74090285e+02 -1.97529476e+03 | 3.49164271e+03 6.74090285e+02 -1.97529476e+03 7 -3.52452755e+03 -1.53250430e+04 -1.25389060e+04 | -3.52452755e+03 -1.53250430e+04 -1.25389060e+04 8 -2.04481166e+03 1.41778247e+04 1.35779376e+04 | -2.04481166e+03 1.41778247e+04 1.35779376e+04 9 2.07769650e+03 4.73128079e+02 9.36263118e+02 | 2.07769650e+03 4.73128079e+02 9.36263118e+02 10 3.49164271e+03 6.74090285e+02 -1.97529476e+03 | 3.49164271e+03 6.74090285e+02 -1.97529476e+03 11 -3.52452755e+03 -1.53250430e+04 -1.25389060e+04 | -3.52452755e+03 -1.53250430e+04 -1.25389060e+04 12 -2.04481166e+03 1.41778247e+04 1.35779376e+04 | -2.04481166e+03 1.41778247e+04 1.35779376e+04 13 2.07769650e+03 4.73128079e+02 9.36263118e+02 | 2.07769650e+03 4.73128079e+02 9.36263118e+02 14 3.49164271e+03 6.74090285e+02 -1.97529476e+03 | 3.49164271e+03 6.74090285e+02 -1.97529476e+03 15 -3.52452755e+03 -1.53250430e+04 -1.25389060e+04 | -3.52452755e+03 -1.53250430e+04 -1.25389060e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ru, PBC = FTF (Configuration in file "config-Ru-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3774.18934861 2^p V(r_1,...,r_N) = 3774.18934861 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.63289085e+03 -1.09319064e+03 -2.67900130e+03 | -3.63289085e+03 -1.09319064e+03 -2.67900130e+03 1 3.32201744e+03 9.14873929e+02 -1.46453110e+03 | 3.32201744e+03 9.14873929e+02 -1.46453110e+03 2 3.78544215e+03 2.19614964e+03 2.78655095e+03 | 3.78544215e+03 2.19614964e+03 2.78655095e+03 3 -3.47456874e+03 -2.01783292e+03 1.35698145e+03 | -3.47456874e+03 -2.01783292e+03 1.35698145e+03 4 -3.63289085e+03 -1.09319064e+03 -2.67900130e+03 | -3.63289085e+03 -1.09319064e+03 -2.67900130e+03 5 3.32201744e+03 9.14873929e+02 -1.46453110e+03 | 3.32201744e+03 9.14873929e+02 -1.46453110e+03 6 3.78544215e+03 2.19614964e+03 2.78655095e+03 | 3.78544215e+03 2.19614964e+03 2.78655095e+03 7 -3.47456874e+03 -2.01783292e+03 1.35698145e+03 | -3.47456874e+03 -2.01783292e+03 1.35698145e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ru, PBC = FFT (Configuration in file "config-Ru-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2864.42793944 2^p V(r_1,...,r_N) = 2864.42793944 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.57865252e+03 -4.65797897e+03 -1.76877747e+03 | -1.57865252e+03 -4.65797897e+03 -1.76877747e+03 1 2.78046512e+03 1.63728298e+03 -5.85983712e+02 | 2.78046512e+03 1.63728298e+03 -5.85983712e+02 2 7.41313705e+02 -4.77991042e+02 -3.68575792e+02 | 7.41313705e+02 -4.77991042e+02 -3.68575792e+02 3 -1.94312630e+03 3.49868703e+03 2.72333698e+03 | -1.94312630e+03 3.49868703e+03 2.72333698e+03 4 -1.57865252e+03 -4.65797897e+03 -1.76877747e+03 | -1.57865252e+03 -4.65797897e+03 -1.76877747e+03 5 2.78046512e+03 1.63728298e+03 -5.85983712e+02 | 2.78046512e+03 1.63728298e+03 -5.85983712e+02 6 7.41313705e+02 -4.77991042e+02 -3.68575792e+02 | 7.41313705e+02 -4.77991042e+02 -3.68575792e+02 7 -1.94312630e+03 3.49868703e+03 2.72333698e+03 | -1.94312630e+03 3.49868703e+03 2.72333698e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TTT (Configuration in file "config-S-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4456943.82818 2^p V(r_1,...,r_N) = 4456943.82818 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.13659987e+06 -4.04790793e+06 -4.21524360e+06 | -1.13659987e+06 -4.04790793e+06 -4.21524360e+06 1 2.08499434e+05 6.26375627e+05 -4.89644146e+05 | 2.08499434e+05 6.26375627e+05 -4.89644146e+05 2 8.83859297e+05 -1.16252017e+06 5.46024550e+05 | 8.83859297e+05 -1.16252017e+06 5.46024550e+05 3 4.42411362e+04 4.58405247e+06 4.15886320e+06 | 4.42411362e+04 4.58405247e+06 4.15886320e+06 4 -1.13659987e+06 -4.04790793e+06 -4.21524360e+06 | -1.13659987e+06 -4.04790793e+06 -4.21524360e+06 5 2.08499434e+05 6.26375627e+05 -4.89644146e+05 | 2.08499434e+05 6.26375627e+05 -4.89644146e+05 6 8.83859297e+05 -1.16252017e+06 5.46024550e+05 | 8.83859297e+05 -1.16252017e+06 5.46024550e+05 7 4.42411362e+04 4.58405247e+06 4.15886320e+06 | 4.42411362e+04 4.58405247e+06 4.15886320e+06 8 -1.13659987e+06 -4.04790793e+06 -4.21524360e+06 | -1.13659987e+06 -4.04790793e+06 -4.21524360e+06 9 2.08499434e+05 6.26375627e+05 -4.89644146e+05 | 2.08499434e+05 6.26375627e+05 -4.89644146e+05 10 8.83859297e+05 -1.16252017e+06 5.46024550e+05 | 8.83859297e+05 -1.16252017e+06 5.46024550e+05 11 4.42411362e+04 4.58405247e+06 4.15886320e+06 | 4.42411362e+04 4.58405247e+06 4.15886320e+06 12 -1.13659987e+06 -4.04790793e+06 -4.21524360e+06 | -1.13659987e+06 -4.04790793e+06 -4.21524360e+06 13 2.08499434e+05 6.26375627e+05 -4.89644146e+05 | 2.08499434e+05 6.26375627e+05 -4.89644146e+05 14 8.83859297e+05 -1.16252017e+06 5.46024550e+05 | 8.83859297e+05 -1.16252017e+06 5.46024550e+05 15 4.42411362e+04 4.58405247e+06 4.15886320e+06 | 4.42411362e+04 4.58405247e+06 4.15886320e+06 16 -1.13659987e+06 -4.04790793e+06 -4.21524360e+06 | -1.13659987e+06 -4.04790793e+06 -4.21524360e+06 17 2.08499434e+05 6.26375627e+05 -4.89644146e+05 | 2.08499434e+05 6.26375627e+05 -4.89644146e+05 18 8.83859297e+05 -1.16252017e+06 5.46024550e+05 | 8.83859297e+05 -1.16252017e+06 5.46024550e+05 19 4.42411362e+04 4.58405247e+06 4.15886320e+06 | 4.42411362e+04 4.58405247e+06 4.15886320e+06 20 -1.13659987e+06 -4.04790793e+06 -4.21524360e+06 | -1.13659987e+06 -4.04790793e+06 -4.21524360e+06 21 2.08499434e+05 6.26375627e+05 -4.89644146e+05 | 2.08499434e+05 6.26375627e+05 -4.89644146e+05 22 8.83859297e+05 -1.16252017e+06 5.46024550e+05 | 8.83859297e+05 -1.16252017e+06 5.46024550e+05 23 4.42411362e+04 4.58405247e+06 4.15886320e+06 | 4.42411362e+04 4.58405247e+06 4.15886320e+06 24 -1.13659987e+06 -4.04790793e+06 -4.21524360e+06 | -1.13659987e+06 -4.04790793e+06 -4.21524360e+06 25 2.08499434e+05 6.26375627e+05 -4.89644146e+05 | 2.08499434e+05 6.26375627e+05 -4.89644146e+05 26 8.83859297e+05 -1.16252017e+06 5.46024550e+05 | 8.83859297e+05 -1.16252017e+06 5.46024550e+05 27 4.42411362e+04 4.58405247e+06 4.15886320e+06 | 4.42411362e+04 4.58405247e+06 4.15886320e+06 28 -1.13659987e+06 -4.04790793e+06 -4.21524360e+06 | -1.13659987e+06 -4.04790793e+06 -4.21524360e+06 29 2.08499434e+05 6.26375627e+05 -4.89644146e+05 | 2.08499434e+05 6.26375627e+05 -4.89644146e+05 30 8.83859297e+05 -1.16252017e+06 5.46024550e+05 | 8.83859297e+05 -1.16252017e+06 5.46024550e+05 31 4.42411362e+04 4.58405247e+06 4.15886320e+06 | 4.42411362e+04 4.58405247e+06 4.15886320e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TTF (Configuration in file "config-S-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -110.099791 2^p V(r_1,...,r_N) = -110.099791 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.34856540e+02 -1.85047948e+02 -1.36818451e+01 | 2.34856540e+02 -1.85047948e+02 -1.36818451e+01 1 -1.94145620e+02 2.44996311e+02 -8.83572798e+01 | -1.94145620e+02 2.44996311e+02 -8.83572798e+01 2 -8.26291241e+01 -1.12626596e+02 1.01990256e+02 | -8.26291241e+01 -1.12626596e+02 1.01990256e+02 3 4.19182041e+01 5.26782325e+01 4.88689004e-02 | 4.19182041e+01 5.26782325e+01 4.88689004e-02 4 2.34856540e+02 -1.85047948e+02 -1.36818451e+01 | 2.34856540e+02 -1.85047948e+02 -1.36818451e+01 5 -1.94145620e+02 2.44996311e+02 -8.83572798e+01 | -1.94145620e+02 2.44996311e+02 -8.83572798e+01 6 -8.26291241e+01 -1.12626596e+02 1.01990256e+02 | -8.26291241e+01 -1.12626596e+02 1.01990256e+02 7 4.19182041e+01 5.26782325e+01 4.88689004e-02 | 4.19182041e+01 5.26782325e+01 4.88689004e-02 8 2.34856540e+02 -1.85047948e+02 -1.36818451e+01 | 2.34856540e+02 -1.85047948e+02 -1.36818451e+01 9 -1.94145620e+02 2.44996311e+02 -8.83572798e+01 | -1.94145620e+02 2.44996311e+02 -8.83572798e+01 10 -8.26291241e+01 -1.12626596e+02 1.01990256e+02 | -8.26291241e+01 -1.12626596e+02 1.01990256e+02 11 4.19182041e+01 5.26782325e+01 4.88689004e-02 | 4.19182041e+01 5.26782325e+01 4.88689004e-02 12 2.34856540e+02 -1.85047948e+02 -1.36818451e+01 | 2.34856540e+02 -1.85047948e+02 -1.36818451e+01 13 -1.94145620e+02 2.44996311e+02 -8.83572798e+01 | -1.94145620e+02 2.44996311e+02 -8.83572798e+01 14 -8.26291241e+01 -1.12626596e+02 1.01990256e+02 | -8.26291241e+01 -1.12626596e+02 1.01990256e+02 15 4.19182041e+01 5.26782325e+01 4.88689004e-02 | 4.19182041e+01 5.26782325e+01 4.88689004e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TFT (Configuration in file "config-S-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -252.228594734 2^p V(r_1,...,r_N) = -252.228594734 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.73601365e+01 7.04946404e+00 3.92511733e+01 | -3.73601365e+01 7.04946404e+00 3.92511733e+01 1 5.51687211e+01 -1.49929170e+00 -3.65260170e+01 | 5.51687211e+01 -1.49929170e+00 -3.65260170e+01 2 4.43227756e+01 1.06570309e+01 -4.55976453e+01 | 4.43227756e+01 1.06570309e+01 -4.55976453e+01 3 -6.21313602e+01 -1.62072032e+01 4.28724890e+01 | -6.21313602e+01 -1.62072032e+01 4.28724890e+01 4 -3.73601365e+01 7.04946404e+00 3.92511733e+01 | -3.73601365e+01 7.04946404e+00 3.92511733e+01 5 5.51687211e+01 -1.49929170e+00 -3.65260170e+01 | 5.51687211e+01 -1.49929170e+00 -3.65260170e+01 6 4.43227756e+01 1.06570309e+01 -4.55976453e+01 | 4.43227756e+01 1.06570309e+01 -4.55976453e+01 7 -6.21313602e+01 -1.62072032e+01 4.28724890e+01 | -6.21313602e+01 -1.62072032e+01 4.28724890e+01 8 -3.73601365e+01 7.04946404e+00 3.92511733e+01 | -3.73601365e+01 7.04946404e+00 3.92511733e+01 9 5.51687211e+01 -1.49929170e+00 -3.65260170e+01 | 5.51687211e+01 -1.49929170e+00 -3.65260170e+01 10 4.43227756e+01 1.06570309e+01 -4.55976453e+01 | 4.43227756e+01 1.06570309e+01 -4.55976453e+01 11 -6.21313602e+01 -1.62072032e+01 4.28724890e+01 | -6.21313602e+01 -1.62072032e+01 4.28724890e+01 12 -3.73601365e+01 7.04946404e+00 3.92511733e+01 | -3.73601365e+01 7.04946404e+00 3.92511733e+01 13 5.51687211e+01 -1.49929170e+00 -3.65260170e+01 | 5.51687211e+01 -1.49929170e+00 -3.65260170e+01 14 4.43227756e+01 1.06570309e+01 -4.55976453e+01 | 4.43227756e+01 1.06570309e+01 -4.55976453e+01 15 -6.21313602e+01 -1.62072032e+01 4.28724890e+01 | -6.21313602e+01 -1.62072032e+01 4.28724890e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TFF (Configuration in file "config-S-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 46.9354481657 2^p V(r_1,...,r_N) = 46.9354481657 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.88142866e+01 -1.22225961e+02 -9.63192844e+01 | -6.88142866e+01 -1.22225961e+02 -9.63192844e+01 1 1.76808646e+02 1.37000995e+02 -1.49886899e+02 | 1.76808646e+02 1.37000995e+02 -1.49886899e+02 2 2.32123525e+02 -2.53299985e+02 8.81939195e+01 | 2.32123525e+02 -2.53299985e+02 8.81939195e+01 3 -3.40117885e+02 2.38524950e+02 1.58012264e+02 | -3.40117885e+02 2.38524950e+02 1.58012264e+02 4 -6.88142866e+01 -1.22225961e+02 -9.63192844e+01 | -6.88142866e+01 -1.22225961e+02 -9.63192844e+01 5 1.76808646e+02 1.37000995e+02 -1.49886899e+02 | 1.76808646e+02 1.37000995e+02 -1.49886899e+02 6 2.32123525e+02 -2.53299985e+02 8.81939195e+01 | 2.32123525e+02 -2.53299985e+02 8.81939195e+01 7 -3.40117885e+02 2.38524950e+02 1.58012264e+02 | -3.40117885e+02 2.38524950e+02 1.58012264e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FTT (Configuration in file "config-S-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 530.117592316 2^p V(r_1,...,r_N) = 530.117592316 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.08125927e+02 -5.89603709e+01 2.51853727e+01 | -1.08125927e+02 -5.89603709e+01 2.51853727e+01 1 2.92419746e+02 1.30313576e+03 1.15546482e+03 | 2.92419746e+02 1.30313576e+03 1.15546482e+03 2 -1.53757374e+02 -1.30747390e+03 -1.23196253e+03 | -1.53757374e+02 -1.30747390e+03 -1.23196253e+03 3 -3.05364448e+01 6.32985109e+01 5.13123348e+01 | -3.05364448e+01 6.32985109e+01 5.13123348e+01 4 -1.08125927e+02 -5.89603709e+01 2.51853727e+01 | -1.08125927e+02 -5.89603709e+01 2.51853727e+01 5 2.92419746e+02 1.30313576e+03 1.15546482e+03 | 2.92419746e+02 1.30313576e+03 1.15546482e+03 6 -1.53757374e+02 -1.30747390e+03 -1.23196253e+03 | -1.53757374e+02 -1.30747390e+03 -1.23196253e+03 7 -3.05364448e+01 6.32985109e+01 5.13123348e+01 | -3.05364448e+01 6.32985109e+01 5.13123348e+01 8 -1.08125927e+02 -5.89603709e+01 2.51853727e+01 | -1.08125927e+02 -5.89603709e+01 2.51853727e+01 9 2.92419746e+02 1.30313576e+03 1.15546482e+03 | 2.92419746e+02 1.30313576e+03 1.15546482e+03 10 -1.53757374e+02 -1.30747390e+03 -1.23196253e+03 | -1.53757374e+02 -1.30747390e+03 -1.23196253e+03 11 -3.05364448e+01 6.32985109e+01 5.13123348e+01 | -3.05364448e+01 6.32985109e+01 5.13123348e+01 12 -1.08125927e+02 -5.89603709e+01 2.51853727e+01 | -1.08125927e+02 -5.89603709e+01 2.51853727e+01 13 2.92419746e+02 1.30313576e+03 1.15546482e+03 | 2.92419746e+02 1.30313576e+03 1.15546482e+03 14 -1.53757374e+02 -1.30747390e+03 -1.23196253e+03 | -1.53757374e+02 -1.30747390e+03 -1.23196253e+03 15 -3.05364448e+01 6.32985109e+01 5.13123348e+01 | -3.05364448e+01 6.32985109e+01 5.13123348e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FTF (Configuration in file "config-S-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -55.0384011889 2^p V(r_1,...,r_N) = -55.0384011889 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.07767733e+02 9.01207053e+01 -3.33662687e+01 | -1.07767733e+02 9.01207053e+01 -3.33662687e+01 1 1.05215523e+02 -1.03128349e+02 -3.50720891e+01 | 1.05215523e+02 -1.03128349e+02 -3.50720891e+01 2 2.67334953e+01 1.17804035e+01 4.68985426e+01 | 2.67334953e+01 1.17804035e+01 4.68985426e+01 3 -2.41812851e+01 1.22723981e+00 2.15398151e+01 | -2.41812851e+01 1.22723981e+00 2.15398151e+01 4 -1.07767733e+02 9.01207053e+01 -3.33662687e+01 | -1.07767733e+02 9.01207053e+01 -3.33662687e+01 5 1.05215523e+02 -1.03128349e+02 -3.50720891e+01 | 1.05215523e+02 -1.03128349e+02 -3.50720891e+01 6 2.67334953e+01 1.17804035e+01 4.68985426e+01 | 2.67334953e+01 1.17804035e+01 4.68985426e+01 7 -2.41812851e+01 1.22723981e+00 2.15398151e+01 | -2.41812851e+01 1.22723981e+00 2.15398151e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FFT (Configuration in file "config-S-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 516.462653244 2^p V(r_1,...,r_N) = 516.462653244 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.30280725e+02 -1.76131300e+03 -1.48533752e+03 | -4.30280725e+02 -1.76131300e+03 -1.48533752e+03 1 2.35616692e+02 2.25053196e+02 -3.24685982e+02 | 2.35616692e+02 2.25053196e+02 -3.24685982e+02 2 6.32084875e+01 -1.76506884e+02 1.85464019e+02 | 6.32084875e+01 -1.76506884e+02 1.85464019e+02 3 1.31455545e+02 1.71276668e+03 1.62455949e+03 | 1.31455545e+02 1.71276668e+03 1.62455949e+03 4 -4.30280725e+02 -1.76131300e+03 -1.48533752e+03 | -4.30280725e+02 -1.76131300e+03 -1.48533752e+03 5 2.35616692e+02 2.25053196e+02 -3.24685982e+02 | 2.35616692e+02 2.25053196e+02 -3.24685982e+02 6 6.32084875e+01 -1.76506884e+02 1.85464019e+02 | 6.32084875e+01 -1.76506884e+02 1.85464019e+02 7 1.31455545e+02 1.71276668e+03 1.62455949e+03 | 1.31455545e+02 1.71276668e+03 1.62455949e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sb, PBC = TTT (Configuration in file "config-Sb-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1645020.31936 2^p V(r_1,...,r_N) = 1645020.31936 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.10962930e+05 -8.09782395e+05 -6.15864393e+05 | -1.10962930e+05 -8.09782395e+05 -6.15864393e+05 1 4.79780445e+05 3.98170819e+05 -4.68702436e+05 | 4.79780445e+05 3.98170819e+05 -4.68702436e+05 2 1.19106064e+03 -4.08874682e+05 3.82742936e+05 | 1.19106064e+03 -4.08874682e+05 3.82742936e+05 3 -3.70008575e+05 8.20486258e+05 7.01823893e+05 | -3.70008575e+05 8.20486258e+05 7.01823893e+05 4 -1.10962930e+05 -8.09782395e+05 -6.15864393e+05 | -1.10962930e+05 -8.09782395e+05 -6.15864393e+05 5 4.79780445e+05 3.98170819e+05 -4.68702436e+05 | 4.79780445e+05 3.98170819e+05 -4.68702436e+05 6 1.19106064e+03 -4.08874682e+05 3.82742936e+05 | 1.19106064e+03 -4.08874682e+05 3.82742936e+05 7 -3.70008575e+05 8.20486258e+05 7.01823893e+05 | -3.70008575e+05 8.20486258e+05 7.01823893e+05 8 -1.10962930e+05 -8.09782395e+05 -6.15864393e+05 | -1.10962930e+05 -8.09782395e+05 -6.15864393e+05 9 4.79780445e+05 3.98170819e+05 -4.68702436e+05 | 4.79780445e+05 3.98170819e+05 -4.68702436e+05 10 1.19106064e+03 -4.08874682e+05 3.82742936e+05 | 1.19106064e+03 -4.08874682e+05 3.82742936e+05 11 -3.70008575e+05 8.20486258e+05 7.01823893e+05 | -3.70008575e+05 8.20486258e+05 7.01823893e+05 12 -1.10962930e+05 -8.09782395e+05 -6.15864393e+05 | -1.10962930e+05 -8.09782395e+05 -6.15864393e+05 13 4.79780445e+05 3.98170819e+05 -4.68702436e+05 | 4.79780445e+05 3.98170819e+05 -4.68702436e+05 14 1.19106064e+03 -4.08874682e+05 3.82742936e+05 | 1.19106064e+03 -4.08874682e+05 3.82742936e+05 15 -3.70008575e+05 8.20486258e+05 7.01823893e+05 | -3.70008575e+05 8.20486258e+05 7.01823893e+05 16 -1.10962930e+05 -8.09782395e+05 -6.15864393e+05 | -1.10962930e+05 -8.09782395e+05 -6.15864393e+05 17 4.79780445e+05 3.98170819e+05 -4.68702436e+05 | 4.79780445e+05 3.98170819e+05 -4.68702436e+05 18 1.19106064e+03 -4.08874682e+05 3.82742936e+05 | 1.19106064e+03 -4.08874682e+05 3.82742936e+05 19 -3.70008575e+05 8.20486258e+05 7.01823893e+05 | -3.70008575e+05 8.20486258e+05 7.01823893e+05 20 -1.10962930e+05 -8.09782395e+05 -6.15864393e+05 | -1.10962930e+05 -8.09782395e+05 -6.15864393e+05 21 4.79780445e+05 3.98170819e+05 -4.68702436e+05 | 4.79780445e+05 3.98170819e+05 -4.68702436e+05 22 1.19106064e+03 -4.08874682e+05 3.82742936e+05 | 1.19106064e+03 -4.08874682e+05 3.82742936e+05 23 -3.70008575e+05 8.20486258e+05 7.01823893e+05 | -3.70008575e+05 8.20486258e+05 7.01823893e+05 24 -1.10962930e+05 -8.09782395e+05 -6.15864393e+05 | -1.10962930e+05 -8.09782395e+05 -6.15864393e+05 25 4.79780445e+05 3.98170819e+05 -4.68702436e+05 | 4.79780445e+05 3.98170819e+05 -4.68702436e+05 26 1.19106064e+03 -4.08874682e+05 3.82742936e+05 | 1.19106064e+03 -4.08874682e+05 3.82742936e+05 27 -3.70008575e+05 8.20486258e+05 7.01823893e+05 | -3.70008575e+05 8.20486258e+05 7.01823893e+05 28 -1.10962930e+05 -8.09782395e+05 -6.15864393e+05 | -1.10962930e+05 -8.09782395e+05 -6.15864393e+05 29 4.79780445e+05 3.98170819e+05 -4.68702436e+05 | 4.79780445e+05 3.98170819e+05 -4.68702436e+05 30 1.19106064e+03 -4.08874682e+05 3.82742936e+05 | 1.19106064e+03 -4.08874682e+05 3.82742936e+05 31 -3.70008575e+05 8.20486258e+05 7.01823893e+05 | -3.70008575e+05 8.20486258e+05 7.01823893e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sb, PBC = TTF (Configuration in file "config-Sb-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 37270.1773828 2^p V(r_1,...,r_N) = 37270.1773828 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.41410942e+03 -4.61522545e+03 -5.89481369e+03 | 4.41410942e+03 -4.61522545e+03 -5.89481369e+03 1 4.62336777e+03 3.69697923e+04 -3.68006805e+04 | 4.62336777e+03 3.69697923e+04 -3.68006805e+04 2 -2.90951517e+03 -3.69425577e+04 3.55635069e+04 | -2.90951517e+03 -3.69425577e+04 3.55635069e+04 3 -6.12796201e+03 4.58799083e+03 7.13198728e+03 | -6.12796201e+03 4.58799083e+03 7.13198728e+03 4 4.41410942e+03 -4.61522545e+03 -5.89481369e+03 | 4.41410942e+03 -4.61522545e+03 -5.89481369e+03 5 4.62336777e+03 3.69697923e+04 -3.68006805e+04 | 4.62336777e+03 3.69697923e+04 -3.68006805e+04 6 -2.90951517e+03 -3.69425577e+04 3.55635069e+04 | -2.90951517e+03 -3.69425577e+04 3.55635069e+04 7 -6.12796201e+03 4.58799083e+03 7.13198728e+03 | -6.12796201e+03 4.58799083e+03 7.13198728e+03 8 4.41410942e+03 -4.61522545e+03 -5.89481369e+03 | 4.41410942e+03 -4.61522545e+03 -5.89481369e+03 9 4.62336777e+03 3.69697923e+04 -3.68006805e+04 | 4.62336777e+03 3.69697923e+04 -3.68006805e+04 10 -2.90951517e+03 -3.69425577e+04 3.55635069e+04 | -2.90951517e+03 -3.69425577e+04 3.55635069e+04 11 -6.12796201e+03 4.58799083e+03 7.13198728e+03 | -6.12796201e+03 4.58799083e+03 7.13198728e+03 12 4.41410942e+03 -4.61522545e+03 -5.89481369e+03 | 4.41410942e+03 -4.61522545e+03 -5.89481369e+03 13 4.62336777e+03 3.69697923e+04 -3.68006805e+04 | 4.62336777e+03 3.69697923e+04 -3.68006805e+04 14 -2.90951517e+03 -3.69425577e+04 3.55635069e+04 | -2.90951517e+03 -3.69425577e+04 3.55635069e+04 15 -6.12796201e+03 4.58799083e+03 7.13198728e+03 | -6.12796201e+03 4.58799083e+03 7.13198728e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sb, PBC = TFT (Configuration in file "config-Sb-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9915.05052502 2^p V(r_1,...,r_N) = 9915.05052502 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.12006444e+03 -4.62995915e+03 1.41541147e+03 | -4.12006444e+03 -4.62995915e+03 1.41541147e+03 1 4.92716608e+03 7.19379210e+03 5.20085336e+03 | 4.92716608e+03 7.19379210e+03 5.20085336e+03 2 8.35338094e+02 -3.93429983e+03 -4.99717738e+03 | 8.35338094e+02 -3.93429983e+03 -4.99717738e+03 3 -1.64243973e+03 1.37046688e+03 -1.61908745e+03 | -1.64243973e+03 1.37046688e+03 -1.61908745e+03 4 -4.12006444e+03 -4.62995915e+03 1.41541147e+03 | -4.12006444e+03 -4.62995915e+03 1.41541147e+03 5 4.92716608e+03 7.19379210e+03 5.20085336e+03 | 4.92716608e+03 7.19379210e+03 5.20085336e+03 6 8.35338094e+02 -3.93429983e+03 -4.99717738e+03 | 8.35338094e+02 -3.93429983e+03 -4.99717738e+03 7 -1.64243973e+03 1.37046688e+03 -1.61908745e+03 | -1.64243973e+03 1.37046688e+03 -1.61908745e+03 8 -4.12006444e+03 -4.62995915e+03 1.41541147e+03 | -4.12006444e+03 -4.62995915e+03 1.41541147e+03 9 4.92716608e+03 7.19379210e+03 5.20085336e+03 | 4.92716608e+03 7.19379210e+03 5.20085336e+03 10 8.35338094e+02 -3.93429983e+03 -4.99717738e+03 | 8.35338094e+02 -3.93429983e+03 -4.99717738e+03 11 -1.64243973e+03 1.37046688e+03 -1.61908745e+03 | -1.64243973e+03 1.37046688e+03 -1.61908745e+03 12 -4.12006444e+03 -4.62995915e+03 1.41541147e+03 | -4.12006444e+03 -4.62995915e+03 1.41541147e+03 13 4.92716608e+03 7.19379210e+03 5.20085336e+03 | 4.92716608e+03 7.19379210e+03 5.20085336e+03 14 8.35338094e+02 -3.93429983e+03 -4.99717738e+03 | 8.35338094e+02 -3.93429983e+03 -4.99717738e+03 15 -1.64243973e+03 1.37046688e+03 -1.61908745e+03 | -1.64243973e+03 1.37046688e+03 -1.61908745e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sb, PBC = TFF (Configuration in file "config-Sb-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2600.17896966 2^p V(r_1,...,r_N) = 2600.17896966 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.36271002e+02 -2.65113980e+03 -3.22159844e+03 | 1.36271002e+02 -2.65113980e+03 -3.22159844e+03 1 -1.76931470e+03 2.54234855e+03 -7.35019310e+02 | -1.76931470e+03 2.54234855e+03 -7.35019310e+02 2 1.62516238e+03 -1.38493528e+03 1.79313901e+03 | 1.62516238e+03 -1.38493528e+03 1.79313901e+03 3 7.88132670e+00 1.49372654e+03 2.16347874e+03 | 7.88132670e+00 1.49372654e+03 2.16347874e+03 4 1.36271002e+02 -2.65113980e+03 -3.22159844e+03 | 1.36271002e+02 -2.65113980e+03 -3.22159844e+03 5 -1.76931470e+03 2.54234855e+03 -7.35019310e+02 | -1.76931470e+03 2.54234855e+03 -7.35019310e+02 6 1.62516238e+03 -1.38493528e+03 1.79313901e+03 | 1.62516238e+03 -1.38493528e+03 1.79313901e+03 7 7.88132670e+00 1.49372654e+03 2.16347874e+03 | 7.88132670e+00 1.49372654e+03 2.16347874e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sb, PBC = FTT (Configuration in file "config-Sb-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17453.8211195 2^p V(r_1,...,r_N) = 17453.8211195 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.76055039e+03 1.37600688e+04 1.81155157e+04 | -4.76055039e+03 1.37600688e+04 1.81155157e+04 1 9.89961280e+02 8.01788728e+01 -9.44125200e+02 | 9.89961280e+02 8.01788728e+01 -9.44125200e+02 2 5.63658757e+03 3.97621239e+03 -6.83499017e+02 | 5.63658757e+03 3.97621239e+03 -6.83499017e+02 3 -1.86599846e+03 -1.78164601e+04 -1.64878915e+04 | -1.86599846e+03 -1.78164601e+04 -1.64878915e+04 4 -4.76055039e+03 1.37600688e+04 1.81155157e+04 | -4.76055039e+03 1.37600688e+04 1.81155157e+04 5 9.89961280e+02 8.01788728e+01 -9.44125200e+02 | 9.89961280e+02 8.01788728e+01 -9.44125200e+02 6 5.63658757e+03 3.97621239e+03 -6.83499017e+02 | 5.63658757e+03 3.97621239e+03 -6.83499017e+02 7 -1.86599846e+03 -1.78164601e+04 -1.64878915e+04 | -1.86599846e+03 -1.78164601e+04 -1.64878915e+04 8 -4.76055039e+03 1.37600688e+04 1.81155157e+04 | -4.76055039e+03 1.37600688e+04 1.81155157e+04 9 9.89961280e+02 8.01788728e+01 -9.44125200e+02 | 9.89961280e+02 8.01788728e+01 -9.44125200e+02 10 5.63658757e+03 3.97621239e+03 -6.83499017e+02 | 5.63658757e+03 3.97621239e+03 -6.83499017e+02 11 -1.86599846e+03 -1.78164601e+04 -1.64878915e+04 | -1.86599846e+03 -1.78164601e+04 -1.64878915e+04 12 -4.76055039e+03 1.37600688e+04 1.81155157e+04 | -4.76055039e+03 1.37600688e+04 1.81155157e+04 13 9.89961280e+02 8.01788728e+01 -9.44125200e+02 | 9.89961280e+02 8.01788728e+01 -9.44125200e+02 14 5.63658757e+03 3.97621239e+03 -6.83499017e+02 | 5.63658757e+03 3.97621239e+03 -6.83499017e+02 15 -1.86599846e+03 -1.78164601e+04 -1.64878915e+04 | -1.86599846e+03 -1.78164601e+04 -1.64878915e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sb, PBC = FTF (Configuration in file "config-Sb-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1673.1564817 2^p V(r_1,...,r_N) = 1673.1564817 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.34532002e+03 -1.77438391e+03 -8.16328007e+02 | -2.34532002e+03 -1.77438391e+03 -8.16328007e+02 1 2.87530685e+03 1.58189485e+03 -5.62264568e+02 | 2.87530685e+03 1.58189485e+03 -5.62264568e+02 2 1.12806807e+03 7.20257108e+02 6.56493649e+02 | 1.12806807e+03 7.20257108e+02 6.56493649e+02 3 -1.65805489e+03 -5.27768050e+02 7.22098926e+02 | -1.65805489e+03 -5.27768050e+02 7.22098926e+02 4 -2.34532002e+03 -1.77438391e+03 -8.16328007e+02 | -2.34532002e+03 -1.77438391e+03 -8.16328007e+02 5 2.87530685e+03 1.58189485e+03 -5.62264568e+02 | 2.87530685e+03 1.58189485e+03 -5.62264568e+02 6 1.12806807e+03 7.20257108e+02 6.56493649e+02 | 1.12806807e+03 7.20257108e+02 6.56493649e+02 7 -1.65805489e+03 -5.27768050e+02 7.22098926e+02 | -1.65805489e+03 -5.27768050e+02 7.22098926e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sb, PBC = FFT (Configuration in file "config-Sb-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2023.29923028 2^p V(r_1,...,r_N) = 2023.29923028 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.60926414e+03 -3.67559534e+03 -2.11625575e+03 | -1.60926414e+03 -3.67559534e+03 -2.11625575e+03 1 1.94844658e+03 1.07715121e+03 -6.30477272e+02 | 1.94844658e+03 1.07715121e+03 -6.30477272e+02 2 5.53074145e+02 -5.62457968e+02 9.56580466e+01 | 5.53074145e+02 -5.62457968e+02 9.56580466e+01 3 -8.92256577e+02 3.16090210e+03 2.65107498e+03 | -8.92256577e+02 3.16090210e+03 2.65107498e+03 4 -1.60926414e+03 -3.67559534e+03 -2.11625575e+03 | -1.60926414e+03 -3.67559534e+03 -2.11625575e+03 5 1.94844658e+03 1.07715121e+03 -6.30477272e+02 | 1.94844658e+03 1.07715121e+03 -6.30477272e+02 6 5.53074145e+02 -5.62457968e+02 9.56580466e+01 | 5.53074145e+02 -5.62457968e+02 9.56580466e+01 7 -8.92256577e+02 3.16090210e+03 2.65107498e+03 | -8.92256577e+02 3.16090210e+03 2.65107498e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sc, PBC = TTT (Configuration in file "config-Sc-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 171124538.327 2^p V(r_1,...,r_N) = 171124538.327 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.01804539e+07 -3.69540641e+07 -3.84706192e+07 | -4.01804539e+07 -3.69540641e+07 -3.84706192e+07 1 4.07243005e+07 1.65022362e+08 -9.81916622e+07 | 4.07243005e+07 1.65022362e+08 -9.81916622e+07 2 1.34412531e+07 -1.32257356e+08 1.33089158e+08 | 1.34412531e+07 -1.32257356e+08 1.33089158e+08 3 -1.39850997e+07 4.18905856e+06 3.57312341e+06 | -1.39850997e+07 4.18905856e+06 3.57312341e+06 4 -4.01804539e+07 -3.69540641e+07 -3.84706192e+07 | -4.01804539e+07 -3.69540641e+07 -3.84706192e+07 5 4.07243005e+07 1.65022362e+08 -9.81916622e+07 | 4.07243005e+07 1.65022362e+08 -9.81916622e+07 6 1.34412531e+07 -1.32257356e+08 1.33089158e+08 | 1.34412531e+07 -1.32257356e+08 1.33089158e+08 7 -1.39850997e+07 4.18905856e+06 3.57312341e+06 | -1.39850997e+07 4.18905856e+06 3.57312341e+06 8 -4.01804539e+07 -3.69540641e+07 -3.84706192e+07 | -4.01804539e+07 -3.69540641e+07 -3.84706192e+07 9 4.07243005e+07 1.65022362e+08 -9.81916622e+07 | 4.07243005e+07 1.65022362e+08 -9.81916622e+07 10 1.34412531e+07 -1.32257356e+08 1.33089158e+08 | 1.34412531e+07 -1.32257356e+08 1.33089158e+08 11 -1.39850997e+07 4.18905856e+06 3.57312341e+06 | -1.39850997e+07 4.18905856e+06 3.57312341e+06 12 -4.01804539e+07 -3.69540641e+07 -3.84706192e+07 | -4.01804539e+07 -3.69540641e+07 -3.84706192e+07 13 4.07243005e+07 1.65022362e+08 -9.81916622e+07 | 4.07243005e+07 1.65022362e+08 -9.81916622e+07 14 1.34412531e+07 -1.32257356e+08 1.33089158e+08 | 1.34412531e+07 -1.32257356e+08 1.33089158e+08 15 -1.39850997e+07 4.18905856e+06 3.57312341e+06 | -1.39850997e+07 4.18905856e+06 3.57312341e+06 16 -4.01804539e+07 -3.69540641e+07 -3.84706192e+07 | -4.01804539e+07 -3.69540641e+07 -3.84706192e+07 17 4.07243005e+07 1.65022362e+08 -9.81916622e+07 | 4.07243005e+07 1.65022362e+08 -9.81916622e+07 18 1.34412531e+07 -1.32257356e+08 1.33089158e+08 | 1.34412531e+07 -1.32257356e+08 1.33089158e+08 19 -1.39850997e+07 4.18905856e+06 3.57312341e+06 | -1.39850997e+07 4.18905856e+06 3.57312341e+06 20 -4.01804539e+07 -3.69540641e+07 -3.84706192e+07 | -4.01804539e+07 -3.69540641e+07 -3.84706192e+07 21 4.07243005e+07 1.65022362e+08 -9.81916622e+07 | 4.07243005e+07 1.65022362e+08 -9.81916622e+07 22 1.34412531e+07 -1.32257356e+08 1.33089158e+08 | 1.34412531e+07 -1.32257356e+08 1.33089158e+08 23 -1.39850997e+07 4.18905856e+06 3.57312341e+06 | -1.39850997e+07 4.18905856e+06 3.57312341e+06 24 -4.01804539e+07 -3.69540641e+07 -3.84706192e+07 | -4.01804539e+07 -3.69540641e+07 -3.84706192e+07 25 4.07243005e+07 1.65022362e+08 -9.81916622e+07 | 4.07243005e+07 1.65022362e+08 -9.81916622e+07 26 1.34412531e+07 -1.32257356e+08 1.33089158e+08 | 1.34412531e+07 -1.32257356e+08 1.33089158e+08 27 -1.39850997e+07 4.18905856e+06 3.57312341e+06 | -1.39850997e+07 4.18905856e+06 3.57312341e+06 28 -4.01804539e+07 -3.69540641e+07 -3.84706192e+07 | -4.01804539e+07 -3.69540641e+07 -3.84706192e+07 29 4.07243005e+07 1.65022362e+08 -9.81916622e+07 | 4.07243005e+07 1.65022362e+08 -9.81916622e+07 30 1.34412531e+07 -1.32257356e+08 1.33089158e+08 | 1.34412531e+07 -1.32257356e+08 1.33089158e+08 31 -1.39850997e+07 4.18905856e+06 3.57312341e+06 | -1.39850997e+07 4.18905856e+06 3.57312341e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sc, PBC = TTF (Configuration in file "config-Sc-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 69291.7050794 2^p V(r_1,...,r_N) = 69291.7050794 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.72692871e+03 7.65346325e+03 -2.12449066e+04 | -9.72692871e+03 7.65346325e+03 -2.12449066e+04 1 3.30101445e+04 5.79529136e+03 -3.70977990e+04 | 3.30101445e+04 5.79529136e+03 -3.70977990e+04 2 9.71901524e+03 -6.56390197e+03 1.78871475e+04 | 9.71901524e+03 -6.56390197e+03 1.78871475e+04 3 -3.30022311e+04 -6.88485264e+03 4.04555580e+04 | -3.30022311e+04 -6.88485264e+03 4.04555580e+04 4 -9.72692871e+03 7.65346325e+03 -2.12449066e+04 | -9.72692871e+03 7.65346325e+03 -2.12449066e+04 5 3.30101445e+04 5.79529136e+03 -3.70977990e+04 | 3.30101445e+04 5.79529136e+03 -3.70977990e+04 6 9.71901524e+03 -6.56390197e+03 1.78871475e+04 | 9.71901524e+03 -6.56390197e+03 1.78871475e+04 7 -3.30022311e+04 -6.88485264e+03 4.04555580e+04 | -3.30022311e+04 -6.88485264e+03 4.04555580e+04 8 -9.72692871e+03 7.65346325e+03 -2.12449066e+04 | -9.72692871e+03 7.65346325e+03 -2.12449066e+04 9 3.30101445e+04 5.79529136e+03 -3.70977990e+04 | 3.30101445e+04 5.79529136e+03 -3.70977990e+04 10 9.71901524e+03 -6.56390197e+03 1.78871475e+04 | 9.71901524e+03 -6.56390197e+03 1.78871475e+04 11 -3.30022311e+04 -6.88485264e+03 4.04555580e+04 | -3.30022311e+04 -6.88485264e+03 4.04555580e+04 12 -9.72692871e+03 7.65346325e+03 -2.12449066e+04 | -9.72692871e+03 7.65346325e+03 -2.12449066e+04 13 3.30101445e+04 5.79529136e+03 -3.70977990e+04 | 3.30101445e+04 5.79529136e+03 -3.70977990e+04 14 9.71901524e+03 -6.56390197e+03 1.78871475e+04 | 9.71901524e+03 -6.56390197e+03 1.78871475e+04 15 -3.30022311e+04 -6.88485264e+03 4.04555580e+04 | -3.30022311e+04 -6.88485264e+03 4.04555580e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sc, PBC = TFT (Configuration in file "config-Sc-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25715.7442155 2^p V(r_1,...,r_N) = 25715.7442155 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.94266683e+03 -6.21877687e+03 -7.20726728e+02 | 2.94266683e+03 -6.21877687e+03 -7.20726728e+02 1 -8.77697802e+03 4.59333348e+03 6.05003176e+03 | -8.77697802e+03 4.59333348e+03 6.05003176e+03 2 -1.83269856e+03 -3.41279968e+03 3.40862435e+03 | -1.83269856e+03 -3.41279968e+03 3.40862435e+03 3 7.66700975e+03 5.03824307e+03 -8.73792938e+03 | 7.66700975e+03 5.03824307e+03 -8.73792938e+03 4 2.94266683e+03 -6.21877687e+03 -7.20726728e+02 | 2.94266683e+03 -6.21877687e+03 -7.20726728e+02 5 -8.77697802e+03 4.59333348e+03 6.05003176e+03 | -8.77697802e+03 4.59333348e+03 6.05003176e+03 6 -1.83269856e+03 -3.41279968e+03 3.40862435e+03 | -1.83269856e+03 -3.41279968e+03 3.40862435e+03 7 7.66700975e+03 5.03824307e+03 -8.73792938e+03 | 7.66700975e+03 5.03824307e+03 -8.73792938e+03 8 2.94266683e+03 -6.21877687e+03 -7.20726728e+02 | 2.94266683e+03 -6.21877687e+03 -7.20726728e+02 9 -8.77697802e+03 4.59333348e+03 6.05003176e+03 | -8.77697802e+03 4.59333348e+03 6.05003176e+03 10 -1.83269856e+03 -3.41279968e+03 3.40862435e+03 | -1.83269856e+03 -3.41279968e+03 3.40862435e+03 11 7.66700975e+03 5.03824307e+03 -8.73792938e+03 | 7.66700975e+03 5.03824307e+03 -8.73792938e+03 12 2.94266683e+03 -6.21877687e+03 -7.20726728e+02 | 2.94266683e+03 -6.21877687e+03 -7.20726728e+02 13 -8.77697802e+03 4.59333348e+03 6.05003176e+03 | -8.77697802e+03 4.59333348e+03 6.05003176e+03 14 -1.83269856e+03 -3.41279968e+03 3.40862435e+03 | -1.83269856e+03 -3.41279968e+03 3.40862435e+03 15 7.66700975e+03 5.03824307e+03 -8.73792938e+03 | 7.66700975e+03 5.03824307e+03 -8.73792938e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sc, PBC = TFF (Configuration in file "config-Sc-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 83951.2454649 2^p V(r_1,...,r_N) = 83951.2454649 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.46334338e+05 -1.23420377e+05 -6.39733497e+04 | -1.46334338e+05 -1.23420377e+05 -6.39733497e+04 1 1.81098258e+05 1.23504513e+05 1.01775957e+03 | 1.81098258e+05 1.23504513e+05 1.01775957e+03 2 2.03665601e+04 -3.06540822e+04 1.94347180e+04 | 2.03665601e+04 -3.06540822e+04 1.94347180e+04 3 -5.51304799e+04 3.05699461e+04 4.35208722e+04 | -5.51304799e+04 3.05699461e+04 4.35208722e+04 4 -1.46334338e+05 -1.23420377e+05 -6.39733497e+04 | -1.46334338e+05 -1.23420377e+05 -6.39733497e+04 5 1.81098258e+05 1.23504513e+05 1.01775957e+03 | 1.81098258e+05 1.23504513e+05 1.01775957e+03 6 2.03665601e+04 -3.06540822e+04 1.94347180e+04 | 2.03665601e+04 -3.06540822e+04 1.94347180e+04 7 -5.51304799e+04 3.05699461e+04 4.35208722e+04 | -5.51304799e+04 3.05699461e+04 4.35208722e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sc, PBC = FTT (Configuration in file "config-Sc-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 77501.1549 2^p V(r_1,...,r_N) = 77501.1549 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.98813219e+04 -2.85660935e+04 -1.18695584e+04 | -1.98813219e+04 -2.85660935e+04 -1.18695584e+04 1 2.90317922e+04 2.64330977e+04 -3.14395532e+04 | 2.90317922e+04 2.64330977e+04 -3.14395532e+04 2 1.82066467e+04 -2.16266546e+04 1.42477581e+04 | 1.82066467e+04 -2.16266546e+04 1.42477581e+04 3 -2.73571170e+04 2.37596504e+04 2.90613535e+04 | -2.73571170e+04 2.37596504e+04 2.90613535e+04 4 -1.98813219e+04 -2.85660935e+04 -1.18695584e+04 | -1.98813219e+04 -2.85660935e+04 -1.18695584e+04 5 2.90317922e+04 2.64330977e+04 -3.14395532e+04 | 2.90317922e+04 2.64330977e+04 -3.14395532e+04 6 1.82066467e+04 -2.16266546e+04 1.42477581e+04 | 1.82066467e+04 -2.16266546e+04 1.42477581e+04 7 -2.73571170e+04 2.37596504e+04 2.90613535e+04 | -2.73571170e+04 2.37596504e+04 2.90613535e+04 8 -1.98813219e+04 -2.85660935e+04 -1.18695584e+04 | -1.98813219e+04 -2.85660935e+04 -1.18695584e+04 9 2.90317922e+04 2.64330977e+04 -3.14395532e+04 | 2.90317922e+04 2.64330977e+04 -3.14395532e+04 10 1.82066467e+04 -2.16266546e+04 1.42477581e+04 | 1.82066467e+04 -2.16266546e+04 1.42477581e+04 11 -2.73571170e+04 2.37596504e+04 2.90613535e+04 | -2.73571170e+04 2.37596504e+04 2.90613535e+04 12 -1.98813219e+04 -2.85660935e+04 -1.18695584e+04 | -1.98813219e+04 -2.85660935e+04 -1.18695584e+04 13 2.90317922e+04 2.64330977e+04 -3.14395532e+04 | 2.90317922e+04 2.64330977e+04 -3.14395532e+04 14 1.82066467e+04 -2.16266546e+04 1.42477581e+04 | 1.82066467e+04 -2.16266546e+04 1.42477581e+04 15 -2.73571170e+04 2.37596504e+04 2.90613535e+04 | -2.73571170e+04 2.37596504e+04 2.90613535e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sc, PBC = FTF (Configuration in file "config-Sc-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 26468.9373902 2^p V(r_1,...,r_N) = 26468.9373902 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.20130986e+03 2.94468488e+04 -3.16308316e+04 | -8.20130986e+03 2.94468488e+04 -3.16308316e+04 1 1.98594966e+04 -4.83112240e+03 -1.02588954e+04 | 1.98594966e+04 -4.83112240e+03 -1.02588954e+04 2 1.00794486e+04 -3.81469360e+03 9.30298655e+03 | 1.00794486e+04 -3.81469360e+03 9.30298655e+03 3 -2.17376353e+04 -2.08010328e+04 3.25867405e+04 | -2.17376353e+04 -2.08010328e+04 3.25867405e+04 4 -8.20130986e+03 2.94468488e+04 -3.16308316e+04 | -8.20130986e+03 2.94468488e+04 -3.16308316e+04 5 1.98594966e+04 -4.83112240e+03 -1.02588954e+04 | 1.98594966e+04 -4.83112240e+03 -1.02588954e+04 6 1.00794486e+04 -3.81469360e+03 9.30298655e+03 | 1.00794486e+04 -3.81469360e+03 9.30298655e+03 7 -2.17376353e+04 -2.08010328e+04 3.25867405e+04 | -2.17376353e+04 -2.08010328e+04 3.25867405e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sc, PBC = FFT (Configuration in file "config-Sc-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14346.2327277 2^p V(r_1,...,r_N) = 14346.2327277 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.21291303e+04 -3.20057278e+03 -2.07300927e+04 | -2.21291303e+04 -3.20057278e+03 -2.07300927e+04 1 3.54498435e+03 2.82473499e+03 -6.54012950e+02 | 3.54498435e+03 2.82473499e+03 -6.54012950e+02 2 2.25775961e+04 -7.66369519e+03 1.84009435e+04 | 2.25775961e+04 -7.66369519e+03 1.84009435e+04 3 -3.99345015e+03 8.03953297e+03 2.98316222e+03 | -3.99345015e+03 8.03953297e+03 2.98316222e+03 4 -2.21291303e+04 -3.20057278e+03 -2.07300927e+04 | -2.21291303e+04 -3.20057278e+03 -2.07300927e+04 5 3.54498435e+03 2.82473499e+03 -6.54012950e+02 | 3.54498435e+03 2.82473499e+03 -6.54012950e+02 6 2.25775961e+04 -7.66369519e+03 1.84009435e+04 | 2.25775961e+04 -7.66369519e+03 1.84009435e+04 7 -3.99345015e+03 8.03953297e+03 2.98316222e+03 | -3.99345015e+03 8.03953297e+03 2.98316222e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TTT (Configuration in file "config-Se-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1274530.97333 2^p V(r_1,...,r_N) = 1274530.97333 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.35211188e+04 -2.62319566e+05 -3.16368272e+05 | 5.35211188e+04 -2.62319566e+05 -3.16368272e+05 1 2.23244916e+04 1.04223386e+06 -8.16543630e+05 | 2.23244916e+04 1.04223386e+06 -8.16543630e+05 2 9.93318877e+04 -1.02363439e+06 8.09901180e+05 | 9.93318877e+04 -1.02363439e+06 8.09901180e+05 3 -1.75177498e+05 2.43720103e+05 3.23010722e+05 | -1.75177498e+05 2.43720103e+05 3.23010722e+05 4 5.35211188e+04 -2.62319566e+05 -3.16368272e+05 | 5.35211188e+04 -2.62319566e+05 -3.16368272e+05 5 2.23244916e+04 1.04223386e+06 -8.16543630e+05 | 2.23244916e+04 1.04223386e+06 -8.16543630e+05 6 9.93318877e+04 -1.02363439e+06 8.09901180e+05 | 9.93318877e+04 -1.02363439e+06 8.09901180e+05 7 -1.75177498e+05 2.43720103e+05 3.23010722e+05 | -1.75177498e+05 2.43720103e+05 3.23010722e+05 8 5.35211188e+04 -2.62319566e+05 -3.16368272e+05 | 5.35211188e+04 -2.62319566e+05 -3.16368272e+05 9 2.23244916e+04 1.04223386e+06 -8.16543630e+05 | 2.23244916e+04 1.04223386e+06 -8.16543630e+05 10 9.93318877e+04 -1.02363439e+06 8.09901180e+05 | 9.93318877e+04 -1.02363439e+06 8.09901180e+05 11 -1.75177498e+05 2.43720103e+05 3.23010722e+05 | -1.75177498e+05 2.43720103e+05 3.23010722e+05 12 5.35211188e+04 -2.62319566e+05 -3.16368272e+05 | 5.35211188e+04 -2.62319566e+05 -3.16368272e+05 13 2.23244916e+04 1.04223386e+06 -8.16543630e+05 | 2.23244916e+04 1.04223386e+06 -8.16543630e+05 14 9.93318877e+04 -1.02363439e+06 8.09901180e+05 | 9.93318877e+04 -1.02363439e+06 8.09901180e+05 15 -1.75177498e+05 2.43720103e+05 3.23010722e+05 | -1.75177498e+05 2.43720103e+05 3.23010722e+05 16 5.35211188e+04 -2.62319566e+05 -3.16368272e+05 | 5.35211188e+04 -2.62319566e+05 -3.16368272e+05 17 2.23244916e+04 1.04223386e+06 -8.16543630e+05 | 2.23244916e+04 1.04223386e+06 -8.16543630e+05 18 9.93318877e+04 -1.02363439e+06 8.09901180e+05 | 9.93318877e+04 -1.02363439e+06 8.09901180e+05 19 -1.75177498e+05 2.43720103e+05 3.23010722e+05 | -1.75177498e+05 2.43720103e+05 3.23010722e+05 20 5.35211188e+04 -2.62319566e+05 -3.16368272e+05 | 5.35211188e+04 -2.62319566e+05 -3.16368272e+05 21 2.23244916e+04 1.04223386e+06 -8.16543630e+05 | 2.23244916e+04 1.04223386e+06 -8.16543630e+05 22 9.93318877e+04 -1.02363439e+06 8.09901180e+05 | 9.93318877e+04 -1.02363439e+06 8.09901180e+05 23 -1.75177498e+05 2.43720103e+05 3.23010722e+05 | -1.75177498e+05 2.43720103e+05 3.23010722e+05 24 5.35211188e+04 -2.62319566e+05 -3.16368272e+05 | 5.35211188e+04 -2.62319566e+05 -3.16368272e+05 25 2.23244916e+04 1.04223386e+06 -8.16543630e+05 | 2.23244916e+04 1.04223386e+06 -8.16543630e+05 26 9.93318877e+04 -1.02363439e+06 8.09901180e+05 | 9.93318877e+04 -1.02363439e+06 8.09901180e+05 27 -1.75177498e+05 2.43720103e+05 3.23010722e+05 | -1.75177498e+05 2.43720103e+05 3.23010722e+05 28 5.35211188e+04 -2.62319566e+05 -3.16368272e+05 | 5.35211188e+04 -2.62319566e+05 -3.16368272e+05 29 2.23244916e+04 1.04223386e+06 -8.16543630e+05 | 2.23244916e+04 1.04223386e+06 -8.16543630e+05 30 9.93318877e+04 -1.02363439e+06 8.09901180e+05 | 9.93318877e+04 -1.02363439e+06 8.09901180e+05 31 -1.75177498e+05 2.43720103e+05 3.23010722e+05 | -1.75177498e+05 2.43720103e+05 3.23010722e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TTF (Configuration in file "config-Se-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1882.66034539 2^p V(r_1,...,r_N) = 1882.66034539 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.09144718e+03 -1.77421222e+03 -4.62703557e+02 | -2.09144718e+03 -1.77421222e+03 -4.62703557e+02 1 2.09936393e+03 1.78538236e+03 1.36218692e+02 | 2.09936393e+03 1.78538236e+03 1.36218692e+02 2 8.55730769e+02 7.50767705e+02 1.16227231e+02 | 8.55730769e+02 7.50767705e+02 1.16227231e+02 3 -8.63647516e+02 -7.61937848e+02 2.10257634e+02 | -8.63647516e+02 -7.61937848e+02 2.10257634e+02 4 -2.09144718e+03 -1.77421222e+03 -4.62703557e+02 | -2.09144718e+03 -1.77421222e+03 -4.62703557e+02 5 2.09936393e+03 1.78538236e+03 1.36218692e+02 | 2.09936393e+03 1.78538236e+03 1.36218692e+02 6 8.55730769e+02 7.50767705e+02 1.16227231e+02 | 8.55730769e+02 7.50767705e+02 1.16227231e+02 7 -8.63647516e+02 -7.61937848e+02 2.10257634e+02 | -8.63647516e+02 -7.61937848e+02 2.10257634e+02 8 -2.09144718e+03 -1.77421222e+03 -4.62703557e+02 | -2.09144718e+03 -1.77421222e+03 -4.62703557e+02 9 2.09936393e+03 1.78538236e+03 1.36218692e+02 | 2.09936393e+03 1.78538236e+03 1.36218692e+02 10 8.55730769e+02 7.50767705e+02 1.16227231e+02 | 8.55730769e+02 7.50767705e+02 1.16227231e+02 11 -8.63647516e+02 -7.61937848e+02 2.10257634e+02 | -8.63647516e+02 -7.61937848e+02 2.10257634e+02 12 -2.09144718e+03 -1.77421222e+03 -4.62703557e+02 | -2.09144718e+03 -1.77421222e+03 -4.62703557e+02 13 2.09936393e+03 1.78538236e+03 1.36218692e+02 | 2.09936393e+03 1.78538236e+03 1.36218692e+02 14 8.55730769e+02 7.50767705e+02 1.16227231e+02 | 8.55730769e+02 7.50767705e+02 1.16227231e+02 15 -8.63647516e+02 -7.61937848e+02 2.10257634e+02 | -8.63647516e+02 -7.61937848e+02 2.10257634e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TFT (Configuration in file "config-Se-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 596.00611851 2^p V(r_1,...,r_N) = 596.00611851 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.29043667e+01 -6.74917942e+01 -1.73924405e+01 | 8.29043667e+01 -6.74917942e+01 -1.73924405e+01 1 -5.25143799e+02 2.39638353e+02 -5.43035632e+02 | -5.25143799e+02 2.39638353e+02 -5.43035632e+02 2 -5.64443627e+02 -6.20232393e+02 1.36561684e+01 | -5.64443627e+02 -6.20232393e+02 1.36561684e+01 3 1.00668306e+03 4.48085834e+02 5.46771904e+02 | 1.00668306e+03 4.48085834e+02 5.46771904e+02 4 8.29043667e+01 -6.74917942e+01 -1.73924405e+01 | 8.29043667e+01 -6.74917942e+01 -1.73924405e+01 5 -5.25143799e+02 2.39638353e+02 -5.43035632e+02 | -5.25143799e+02 2.39638353e+02 -5.43035632e+02 6 -5.64443627e+02 -6.20232393e+02 1.36561684e+01 | -5.64443627e+02 -6.20232393e+02 1.36561684e+01 7 1.00668306e+03 4.48085834e+02 5.46771904e+02 | 1.00668306e+03 4.48085834e+02 5.46771904e+02 8 8.29043667e+01 -6.74917942e+01 -1.73924405e+01 | 8.29043667e+01 -6.74917942e+01 -1.73924405e+01 9 -5.25143799e+02 2.39638353e+02 -5.43035632e+02 | -5.25143799e+02 2.39638353e+02 -5.43035632e+02 10 -5.64443627e+02 -6.20232393e+02 1.36561684e+01 | -5.64443627e+02 -6.20232393e+02 1.36561684e+01 11 1.00668306e+03 4.48085834e+02 5.46771904e+02 | 1.00668306e+03 4.48085834e+02 5.46771904e+02 12 8.29043667e+01 -6.74917942e+01 -1.73924405e+01 | 8.29043667e+01 -6.74917942e+01 -1.73924405e+01 13 -5.25143799e+02 2.39638353e+02 -5.43035632e+02 | -5.25143799e+02 2.39638353e+02 -5.43035632e+02 14 -5.64443627e+02 -6.20232393e+02 1.36561684e+01 | -5.64443627e+02 -6.20232393e+02 1.36561684e+01 15 1.00668306e+03 4.48085834e+02 5.46771904e+02 | 1.00668306e+03 4.48085834e+02 5.46771904e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TFF (Configuration in file "config-Se-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 974.050454006 2^p V(r_1,...,r_N) = 974.050454006 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.28717834e+01 -3.11819520e+02 -3.26048599e+02 | -4.28717834e+01 -3.11819520e+02 -3.26048599e+02 1 4.95374690e+02 1.42821961e+02 -7.68295650e+02 | 4.95374690e+02 1.42821961e+02 -7.68295650e+02 2 1.92968463e+03 -2.05245781e+03 5.50171331e+02 | 1.92968463e+03 -2.05245781e+03 5.50171331e+02 3 -2.38218753e+03 2.22145537e+03 5.44172917e+02 | -2.38218753e+03 2.22145537e+03 5.44172917e+02 4 -4.28717834e+01 -3.11819520e+02 -3.26048599e+02 | -4.28717834e+01 -3.11819520e+02 -3.26048599e+02 5 4.95374690e+02 1.42821961e+02 -7.68295650e+02 | 4.95374690e+02 1.42821961e+02 -7.68295650e+02 6 1.92968463e+03 -2.05245781e+03 5.50171331e+02 | 1.92968463e+03 -2.05245781e+03 5.50171331e+02 7 -2.38218753e+03 2.22145537e+03 5.44172917e+02 | -2.38218753e+03 2.22145537e+03 5.44172917e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FTT (Configuration in file "config-Se-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1232.48895542 2^p V(r_1,...,r_N) = 1232.48895542 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.55460230e+02 -8.85459948e+02 -8.28994523e+02 | -2.55460230e+02 -8.85459948e+02 -8.28994523e+02 1 1.67557423e+02 5.90473754e+02 6.69634562e+02 | 1.67557423e+02 5.90473754e+02 6.69634562e+02 2 3.85708323e+02 -8.88602754e+02 -6.05064438e+02 | 3.85708323e+02 -8.88602754e+02 -6.05064438e+02 3 -2.97805516e+02 1.18358895e+03 7.64424399e+02 | -2.97805516e+02 1.18358895e+03 7.64424399e+02 4 -2.55460230e+02 -8.85459948e+02 -8.28994523e+02 | -2.55460230e+02 -8.85459948e+02 -8.28994523e+02 5 1.67557423e+02 5.90473754e+02 6.69634562e+02 | 1.67557423e+02 5.90473754e+02 6.69634562e+02 6 3.85708323e+02 -8.88602754e+02 -6.05064438e+02 | 3.85708323e+02 -8.88602754e+02 -6.05064438e+02 7 -2.97805516e+02 1.18358895e+03 7.64424399e+02 | -2.97805516e+02 1.18358895e+03 7.64424399e+02 8 -2.55460230e+02 -8.85459948e+02 -8.28994523e+02 | -2.55460230e+02 -8.85459948e+02 -8.28994523e+02 9 1.67557423e+02 5.90473754e+02 6.69634562e+02 | 1.67557423e+02 5.90473754e+02 6.69634562e+02 10 3.85708323e+02 -8.88602754e+02 -6.05064438e+02 | 3.85708323e+02 -8.88602754e+02 -6.05064438e+02 11 -2.97805516e+02 1.18358895e+03 7.64424399e+02 | -2.97805516e+02 1.18358895e+03 7.64424399e+02 12 -2.55460230e+02 -8.85459948e+02 -8.28994523e+02 | -2.55460230e+02 -8.85459948e+02 -8.28994523e+02 13 1.67557423e+02 5.90473754e+02 6.69634562e+02 | 1.67557423e+02 5.90473754e+02 6.69634562e+02 14 3.85708323e+02 -8.88602754e+02 -6.05064438e+02 | 3.85708323e+02 -8.88602754e+02 -6.05064438e+02 15 -2.97805516e+02 1.18358895e+03 7.64424399e+02 | -2.97805516e+02 1.18358895e+03 7.64424399e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FTF (Configuration in file "config-Se-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 307.24269372 2^p V(r_1,...,r_N) = 307.24269372 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.80344570e+02 -2.13842307e+02 -2.27332968e+02 | -1.80344570e+02 -2.13842307e+02 -2.27332968e+02 1 2.96290526e+02 6.23607696e+02 -6.10347677e+02 | 2.96290526e+02 6.23607696e+02 -6.10347677e+02 2 2.24865377e+02 -7.11895147e+02 6.73543541e+02 | 2.24865377e+02 -7.11895147e+02 6.73543541e+02 3 -3.40811333e+02 3.02129757e+02 1.64137105e+02 | -3.40811333e+02 3.02129757e+02 1.64137105e+02 4 -1.80344570e+02 -2.13842307e+02 -2.27332968e+02 | -1.80344570e+02 -2.13842307e+02 -2.27332968e+02 5 2.96290526e+02 6.23607696e+02 -6.10347677e+02 | 2.96290526e+02 6.23607696e+02 -6.10347677e+02 6 2.24865377e+02 -7.11895147e+02 6.73543541e+02 | 2.24865377e+02 -7.11895147e+02 6.73543541e+02 7 -3.40811333e+02 3.02129757e+02 1.64137105e+02 | -3.40811333e+02 3.02129757e+02 1.64137105e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FFT (Configuration in file "config-Se-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 559.011976424 2^p V(r_1,...,r_N) = 559.011976424 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.05331437e+02 -1.08855544e+03 -1.23936761e+03 | -4.05331437e+02 -1.08855544e+03 -1.23936761e+03 1 2.88811434e+02 1.89600262e+02 -2.80354061e+02 | 2.88811434e+02 1.89600262e+02 -2.80354061e+02 2 1.99927667e+02 -2.36660071e+02 6.89180014e+01 | 1.99927667e+02 -2.36660071e+02 6.89180014e+01 3 -8.34076636e+01 1.13561525e+03 1.45080367e+03 | -8.34076636e+01 1.13561525e+03 1.45080367e+03 4 -4.05331437e+02 -1.08855544e+03 -1.23936761e+03 | -4.05331437e+02 -1.08855544e+03 -1.23936761e+03 5 2.88811434e+02 1.89600262e+02 -2.80354061e+02 | 2.88811434e+02 1.89600262e+02 -2.80354061e+02 6 1.99927667e+02 -2.36660071e+02 6.89180014e+01 | 1.99927667e+02 -2.36660071e+02 6.89180014e+01 7 -8.34076636e+01 1.13561525e+03 1.45080367e+03 | -8.34076636e+01 1.13561525e+03 1.45080367e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sg, PBC = TTT (Configuration in file "config-Sg-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 15392219.531 2^p V(r_1,...,r_N) = 15392219.531 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.76806682e+06 -9.47593454e+06 -1.41146640e+07 | 4.76806682e+06 -9.47593454e+06 -1.41146640e+07 1 7.72488474e+05 9.03816898e+05 -1.91245439e+05 | 7.72488474e+05 9.03816898e+05 -1.91245439e+05 2 2.42067595e+06 -8.58054765e+05 3.07169749e+06 | 2.42067595e+06 -8.58054765e+05 3.07169749e+06 3 -7.96123124e+06 9.43017240e+06 1.12342120e+07 | -7.96123124e+06 9.43017240e+06 1.12342120e+07 4 4.76806682e+06 -9.47593454e+06 -1.41146640e+07 | 4.76806682e+06 -9.47593454e+06 -1.41146640e+07 5 7.72488474e+05 9.03816898e+05 -1.91245439e+05 | 7.72488474e+05 9.03816898e+05 -1.91245439e+05 6 2.42067595e+06 -8.58054765e+05 3.07169749e+06 | 2.42067595e+06 -8.58054765e+05 3.07169749e+06 7 -7.96123124e+06 9.43017240e+06 1.12342120e+07 | -7.96123124e+06 9.43017240e+06 1.12342120e+07 8 4.76806682e+06 -9.47593454e+06 -1.41146640e+07 | 4.76806682e+06 -9.47593454e+06 -1.41146640e+07 9 7.72488474e+05 9.03816898e+05 -1.91245439e+05 | 7.72488474e+05 9.03816898e+05 -1.91245439e+05 10 2.42067595e+06 -8.58054765e+05 3.07169749e+06 | 2.42067595e+06 -8.58054765e+05 3.07169749e+06 11 -7.96123124e+06 9.43017240e+06 1.12342120e+07 | -7.96123124e+06 9.43017240e+06 1.12342120e+07 12 4.76806682e+06 -9.47593454e+06 -1.41146640e+07 | 4.76806682e+06 -9.47593454e+06 -1.41146640e+07 13 7.72488474e+05 9.03816898e+05 -1.91245439e+05 | 7.72488474e+05 9.03816898e+05 -1.91245439e+05 14 2.42067595e+06 -8.58054765e+05 3.07169749e+06 | 2.42067595e+06 -8.58054765e+05 3.07169749e+06 15 -7.96123124e+06 9.43017240e+06 1.12342120e+07 | -7.96123124e+06 9.43017240e+06 1.12342120e+07 16 4.76806682e+06 -9.47593454e+06 -1.41146640e+07 | 4.76806682e+06 -9.47593454e+06 -1.41146640e+07 17 7.72488474e+05 9.03816898e+05 -1.91245439e+05 | 7.72488474e+05 9.03816898e+05 -1.91245439e+05 18 2.42067595e+06 -8.58054765e+05 3.07169749e+06 | 2.42067595e+06 -8.58054765e+05 3.07169749e+06 19 -7.96123124e+06 9.43017240e+06 1.12342120e+07 | -7.96123124e+06 9.43017240e+06 1.12342120e+07 20 4.76806682e+06 -9.47593454e+06 -1.41146640e+07 | 4.76806682e+06 -9.47593454e+06 -1.41146640e+07 21 7.72488474e+05 9.03816898e+05 -1.91245439e+05 | 7.72488474e+05 9.03816898e+05 -1.91245439e+05 22 2.42067595e+06 -8.58054765e+05 3.07169749e+06 | 2.42067595e+06 -8.58054765e+05 3.07169749e+06 23 -7.96123124e+06 9.43017240e+06 1.12342120e+07 | -7.96123124e+06 9.43017240e+06 1.12342120e+07 24 4.76806682e+06 -9.47593454e+06 -1.41146640e+07 | 4.76806682e+06 -9.47593454e+06 -1.41146640e+07 25 7.72488474e+05 9.03816898e+05 -1.91245439e+05 | 7.72488474e+05 9.03816898e+05 -1.91245439e+05 26 2.42067595e+06 -8.58054765e+05 3.07169749e+06 | 2.42067595e+06 -8.58054765e+05 3.07169749e+06 27 -7.96123124e+06 9.43017240e+06 1.12342120e+07 | -7.96123124e+06 9.43017240e+06 1.12342120e+07 28 4.76806682e+06 -9.47593454e+06 -1.41146640e+07 | 4.76806682e+06 -9.47593454e+06 -1.41146640e+07 29 7.72488474e+05 9.03816898e+05 -1.91245439e+05 | 7.72488474e+05 9.03816898e+05 -1.91245439e+05 30 2.42067595e+06 -8.58054765e+05 3.07169749e+06 | 2.42067595e+06 -8.58054765e+05 3.07169749e+06 31 -7.96123124e+06 9.43017240e+06 1.12342120e+07 | -7.96123124e+06 9.43017240e+06 1.12342120e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sg, PBC = TTF (Configuration in file "config-Sg-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 33016.5228754 2^p V(r_1,...,r_N) = 33016.5228754 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.49258176e+04 -1.14623142e+04 -2.60755281e+04 | -1.49258176e+04 -1.14623142e+04 -2.60755281e+04 1 1.62161715e+03 4.09924810e+03 -4.95133250e+03 | 1.62161715e+03 4.09924810e+03 -4.95133250e+03 2 2.03942465e+04 -6.81911251e+03 2.06758996e+04 | 2.03942465e+04 -6.81911251e+03 2.06758996e+04 3 -7.09004604e+03 1.41821786e+04 1.03509610e+04 | -7.09004604e+03 1.41821786e+04 1.03509610e+04 4 -1.49258176e+04 -1.14623142e+04 -2.60755281e+04 | -1.49258176e+04 -1.14623142e+04 -2.60755281e+04 5 1.62161715e+03 4.09924810e+03 -4.95133250e+03 | 1.62161715e+03 4.09924810e+03 -4.95133250e+03 6 2.03942465e+04 -6.81911251e+03 2.06758996e+04 | 2.03942465e+04 -6.81911251e+03 2.06758996e+04 7 -7.09004604e+03 1.41821786e+04 1.03509610e+04 | -7.09004604e+03 1.41821786e+04 1.03509610e+04 8 -1.49258176e+04 -1.14623142e+04 -2.60755281e+04 | -1.49258176e+04 -1.14623142e+04 -2.60755281e+04 9 1.62161715e+03 4.09924810e+03 -4.95133250e+03 | 1.62161715e+03 4.09924810e+03 -4.95133250e+03 10 2.03942465e+04 -6.81911251e+03 2.06758996e+04 | 2.03942465e+04 -6.81911251e+03 2.06758996e+04 11 -7.09004604e+03 1.41821786e+04 1.03509610e+04 | -7.09004604e+03 1.41821786e+04 1.03509610e+04 12 -1.49258176e+04 -1.14623142e+04 -2.60755281e+04 | -1.49258176e+04 -1.14623142e+04 -2.60755281e+04 13 1.62161715e+03 4.09924810e+03 -4.95133250e+03 | 1.62161715e+03 4.09924810e+03 -4.95133250e+03 14 2.03942465e+04 -6.81911251e+03 2.06758996e+04 | 2.03942465e+04 -6.81911251e+03 2.06758996e+04 15 -7.09004604e+03 1.41821786e+04 1.03509610e+04 | -7.09004604e+03 1.41821786e+04 1.03509610e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sg, PBC = TFT (Configuration in file "config-Sg-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 54353.1011387 2^p V(r_1,...,r_N) = 54353.1011387 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.77385117e+02 -9.82278363e+03 -3.01767849e+03 | 5.77385117e+02 -9.82278363e+03 -3.01767849e+03 1 2.05101374e+04 1.61622393e+04 -2.90277227e+04 | 2.05101374e+04 1.61622393e+04 -2.90277227e+04 2 1.71946752e+04 -2.83639596e+04 1.22992391e+04 | 1.71946752e+04 -2.83639596e+04 1.22992391e+04 3 -3.82821978e+04 2.20245039e+04 1.97461620e+04 | -3.82821978e+04 2.20245039e+04 1.97461620e+04 4 5.77385117e+02 -9.82278363e+03 -3.01767849e+03 | 5.77385117e+02 -9.82278363e+03 -3.01767849e+03 5 2.05101374e+04 1.61622393e+04 -2.90277227e+04 | 2.05101374e+04 1.61622393e+04 -2.90277227e+04 6 1.71946752e+04 -2.83639596e+04 1.22992391e+04 | 1.71946752e+04 -2.83639596e+04 1.22992391e+04 7 -3.82821978e+04 2.20245039e+04 1.97461620e+04 | -3.82821978e+04 2.20245039e+04 1.97461620e+04 8 5.77385117e+02 -9.82278363e+03 -3.01767849e+03 | 5.77385117e+02 -9.82278363e+03 -3.01767849e+03 9 2.05101374e+04 1.61622393e+04 -2.90277227e+04 | 2.05101374e+04 1.61622393e+04 -2.90277227e+04 10 1.71946752e+04 -2.83639596e+04 1.22992391e+04 | 1.71946752e+04 -2.83639596e+04 1.22992391e+04 11 -3.82821978e+04 2.20245039e+04 1.97461620e+04 | -3.82821978e+04 2.20245039e+04 1.97461620e+04 12 5.77385117e+02 -9.82278363e+03 -3.01767849e+03 | 5.77385117e+02 -9.82278363e+03 -3.01767849e+03 13 2.05101374e+04 1.61622393e+04 -2.90277227e+04 | 2.05101374e+04 1.61622393e+04 -2.90277227e+04 14 1.71946752e+04 -2.83639596e+04 1.22992391e+04 | 1.71946752e+04 -2.83639596e+04 1.22992391e+04 15 -3.82821978e+04 2.20245039e+04 1.97461620e+04 | -3.82821978e+04 2.20245039e+04 1.97461620e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sg, PBC = TFF (Configuration in file "config-Sg-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18275.2939706 2^p V(r_1,...,r_N) = 18275.2939706 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.16592246e+03 -1.00443221e+04 -1.62207906e+04 | -8.16592246e+03 -1.00443221e+04 -1.62207906e+04 1 8.84255665e+02 3.86259933e+03 -2.12283657e+03 | 8.84255665e+02 3.86259933e+03 -2.12283657e+03 2 2.96640814e+04 -3.16550130e+04 1.22587398e+04 | 2.96640814e+04 -3.16550130e+04 1.22587398e+04 3 -2.23824146e+04 3.78367357e+04 6.08488733e+03 | -2.23824146e+04 3.78367357e+04 6.08488733e+03 4 -8.16592246e+03 -1.00443221e+04 -1.62207906e+04 | -8.16592246e+03 -1.00443221e+04 -1.62207906e+04 5 8.84255665e+02 3.86259933e+03 -2.12283657e+03 | 8.84255665e+02 3.86259933e+03 -2.12283657e+03 6 2.96640814e+04 -3.16550130e+04 1.22587398e+04 | 2.96640814e+04 -3.16550130e+04 1.22587398e+04 7 -2.23824146e+04 3.78367357e+04 6.08488733e+03 | -2.23824146e+04 3.78367357e+04 6.08488733e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sg, PBC = FTT (Configuration in file "config-Sg-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 22604.5760154 2^p V(r_1,...,r_N) = 22604.5760154 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.67682143e+03 -1.09351181e+04 -1.01581011e+04 | -4.67682143e+03 -1.09351181e+04 -1.01581011e+04 1 4.28382565e+03 1.08647503e+04 -1.00928995e+04 | 4.28382565e+03 1.08647503e+04 -1.00928995e+04 2 5.25590412e+03 -8.29837028e+03 9.99221398e+03 | 5.25590412e+03 -8.29837028e+03 9.99221398e+03 3 -4.86290835e+03 8.36873810e+03 1.02587865e+04 | -4.86290835e+03 8.36873810e+03 1.02587865e+04 4 -4.67682143e+03 -1.09351181e+04 -1.01581011e+04 | -4.67682143e+03 -1.09351181e+04 -1.01581011e+04 5 4.28382565e+03 1.08647503e+04 -1.00928995e+04 | 4.28382565e+03 1.08647503e+04 -1.00928995e+04 6 5.25590412e+03 -8.29837028e+03 9.99221398e+03 | 5.25590412e+03 -8.29837028e+03 9.99221398e+03 7 -4.86290835e+03 8.36873810e+03 1.02587865e+04 | -4.86290835e+03 8.36873810e+03 1.02587865e+04 8 -4.67682143e+03 -1.09351181e+04 -1.01581011e+04 | -4.67682143e+03 -1.09351181e+04 -1.01581011e+04 9 4.28382565e+03 1.08647503e+04 -1.00928995e+04 | 4.28382565e+03 1.08647503e+04 -1.00928995e+04 10 5.25590412e+03 -8.29837028e+03 9.99221398e+03 | 5.25590412e+03 -8.29837028e+03 9.99221398e+03 11 -4.86290835e+03 8.36873810e+03 1.02587865e+04 | -4.86290835e+03 8.36873810e+03 1.02587865e+04 12 -4.67682143e+03 -1.09351181e+04 -1.01581011e+04 | -4.67682143e+03 -1.09351181e+04 -1.01581011e+04 13 4.28382565e+03 1.08647503e+04 -1.00928995e+04 | 4.28382565e+03 1.08647503e+04 -1.00928995e+04 14 5.25590412e+03 -8.29837028e+03 9.99221398e+03 | 5.25590412e+03 -8.29837028e+03 9.99221398e+03 15 -4.86290835e+03 8.36873810e+03 1.02587865e+04 | -4.86290835e+03 8.36873810e+03 1.02587865e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sg, PBC = FTF (Configuration in file "config-Sg-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 39709.5304284 2^p V(r_1,...,r_N) = 39709.5304284 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.81346986e+04 3.24091598e+04 -4.02644903e+04 | -1.81346986e+04 3.24091598e+04 -4.02644903e+04 1 1.27168565e+04 -2.71062312e+04 -3.10192639e+04 | 1.27168565e+04 -2.71062312e+04 -3.10192639e+04 2 4.09730762e+04 4.85788854e+04 2.83017751e+04 | 4.09730762e+04 4.85788854e+04 2.83017751e+04 3 -3.55552341e+04 -5.38818140e+04 4.29819791e+04 | -3.55552341e+04 -5.38818140e+04 4.29819791e+04 4 -1.81346986e+04 3.24091598e+04 -4.02644903e+04 | -1.81346986e+04 3.24091598e+04 -4.02644903e+04 5 1.27168565e+04 -2.71062312e+04 -3.10192639e+04 | 1.27168565e+04 -2.71062312e+04 -3.10192639e+04 6 4.09730762e+04 4.85788854e+04 2.83017751e+04 | 4.09730762e+04 4.85788854e+04 2.83017751e+04 7 -3.55552341e+04 -5.38818140e+04 4.29819791e+04 | -3.55552341e+04 -5.38818140e+04 4.29819791e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sg, PBC = FFT (Configuration in file "config-Sg-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10355.9020989 2^p V(r_1,...,r_N) = 10355.9020989 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.48305662e+03 -2.23091038e+04 1.72971906e+04 | 2.48305662e+03 -2.23091038e+04 1.72971906e+04 1 6.56555978e+02 7.77194192e+03 -5.28247542e+03 | 6.56555978e+02 7.77194192e+03 -5.28247542e+03 2 2.39288613e+02 -7.61345561e+03 5.26959272e+03 | 2.39288613e+02 -7.61345561e+03 5.26959272e+03 3 -3.37890121e+03 2.21506175e+04 -1.72843079e+04 | -3.37890121e+03 2.21506175e+04 -1.72843079e+04 4 2.48305662e+03 -2.23091038e+04 1.72971906e+04 | 2.48305662e+03 -2.23091038e+04 1.72971906e+04 5 6.56555978e+02 7.77194192e+03 -5.28247542e+03 | 6.56555978e+02 7.77194192e+03 -5.28247542e+03 6 2.39288613e+02 -7.61345561e+03 5.26959272e+03 | 2.39288613e+02 -7.61345561e+03 5.26959272e+03 7 -3.37890121e+03 2.21506175e+04 -1.72843079e+04 | -3.37890121e+03 2.21506175e+04 -1.72843079e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTT (Configuration in file "config-Si-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 126901521.148 2^p V(r_1,...,r_N) = 126901521.148 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.17035900e+07 -2.22378843e+07 -1.56512561e+07 | -1.17035900e+07 -2.22378843e+07 -1.56512561e+07 1 2.37734720e+08 -3.16486914e+07 -9.45669907e+07 | 2.37734720e+08 -3.16486914e+07 -9.45669907e+07 2 6.53339850e+06 -3.24045124e+06 5.34933949e+06 | 6.53339850e+06 -3.24045124e+06 5.34933949e+06 3 -2.32564528e+08 5.71270269e+07 1.04868907e+08 | -2.32564528e+08 5.71270269e+07 1.04868907e+08 4 -1.17035900e+07 -2.22378843e+07 -1.56512561e+07 | -1.17035900e+07 -2.22378843e+07 -1.56512561e+07 5 2.37734720e+08 -3.16486914e+07 -9.45669907e+07 | 2.37734720e+08 -3.16486914e+07 -9.45669907e+07 6 6.53339850e+06 -3.24045124e+06 5.34933949e+06 | 6.53339850e+06 -3.24045124e+06 5.34933949e+06 7 -2.32564528e+08 5.71270269e+07 1.04868907e+08 | -2.32564528e+08 5.71270269e+07 1.04868907e+08 8 -1.17035900e+07 -2.22378843e+07 -1.56512561e+07 | -1.17035900e+07 -2.22378843e+07 -1.56512561e+07 9 2.37734720e+08 -3.16486914e+07 -9.45669907e+07 | 2.37734720e+08 -3.16486914e+07 -9.45669907e+07 10 6.53339850e+06 -3.24045124e+06 5.34933949e+06 | 6.53339850e+06 -3.24045124e+06 5.34933949e+06 11 -2.32564528e+08 5.71270269e+07 1.04868907e+08 | -2.32564528e+08 5.71270269e+07 1.04868907e+08 12 -1.17035900e+07 -2.22378843e+07 -1.56512561e+07 | -1.17035900e+07 -2.22378843e+07 -1.56512561e+07 13 2.37734720e+08 -3.16486914e+07 -9.45669907e+07 | 2.37734720e+08 -3.16486914e+07 -9.45669907e+07 14 6.53339850e+06 -3.24045124e+06 5.34933949e+06 | 6.53339850e+06 -3.24045124e+06 5.34933949e+06 15 -2.32564528e+08 5.71270269e+07 1.04868907e+08 | -2.32564528e+08 5.71270269e+07 1.04868907e+08 16 -1.17035900e+07 -2.22378843e+07 -1.56512561e+07 | -1.17035900e+07 -2.22378843e+07 -1.56512561e+07 17 2.37734720e+08 -3.16486914e+07 -9.45669907e+07 | 2.37734720e+08 -3.16486914e+07 -9.45669907e+07 18 6.53339850e+06 -3.24045124e+06 5.34933949e+06 | 6.53339850e+06 -3.24045124e+06 5.34933949e+06 19 -2.32564528e+08 5.71270269e+07 1.04868907e+08 | -2.32564528e+08 5.71270269e+07 1.04868907e+08 20 -1.17035900e+07 -2.22378843e+07 -1.56512561e+07 | -1.17035900e+07 -2.22378843e+07 -1.56512561e+07 21 2.37734720e+08 -3.16486914e+07 -9.45669907e+07 | 2.37734720e+08 -3.16486914e+07 -9.45669907e+07 22 6.53339850e+06 -3.24045124e+06 5.34933949e+06 | 6.53339850e+06 -3.24045124e+06 5.34933949e+06 23 -2.32564528e+08 5.71270269e+07 1.04868907e+08 | -2.32564528e+08 5.71270269e+07 1.04868907e+08 24 -1.17035900e+07 -2.22378843e+07 -1.56512561e+07 | -1.17035900e+07 -2.22378843e+07 -1.56512561e+07 25 2.37734720e+08 -3.16486914e+07 -9.45669907e+07 | 2.37734720e+08 -3.16486914e+07 -9.45669907e+07 26 6.53339850e+06 -3.24045124e+06 5.34933949e+06 | 6.53339850e+06 -3.24045124e+06 5.34933949e+06 27 -2.32564528e+08 5.71270269e+07 1.04868907e+08 | -2.32564528e+08 5.71270269e+07 1.04868907e+08 28 -1.17035900e+07 -2.22378843e+07 -1.56512561e+07 | -1.17035900e+07 -2.22378843e+07 -1.56512561e+07 29 2.37734720e+08 -3.16486914e+07 -9.45669907e+07 | 2.37734720e+08 -3.16486914e+07 -9.45669907e+07 30 6.53339850e+06 -3.24045124e+06 5.34933949e+06 | 6.53339850e+06 -3.24045124e+06 5.34933949e+06 31 -2.32564528e+08 5.71270269e+07 1.04868907e+08 | -2.32564528e+08 5.71270269e+07 1.04868907e+08 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTF (Configuration in file "config-Si-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 55.393064036 2^p V(r_1,...,r_N) = 55.393064036 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.58362399e+00 1.28521951e+01 -9.52902970e+01 | 7.58362399e+00 1.28521951e+01 -9.52902970e+01 1 1.44572178e+02 -2.78612148e+01 -1.86294309e+02 | 1.44572178e+02 -2.78612148e+01 -1.86294309e+02 2 5.18290403e+01 2.18571658e+02 9.92690344e+01 | 5.18290403e+01 2.18571658e+02 9.92690344e+01 3 -2.03984843e+02 -2.03562638e+02 1.82315572e+02 | -2.03984843e+02 -2.03562638e+02 1.82315572e+02 4 7.58362399e+00 1.28521951e+01 -9.52902970e+01 | 7.58362399e+00 1.28521951e+01 -9.52902970e+01 5 1.44572178e+02 -2.78612148e+01 -1.86294309e+02 | 1.44572178e+02 -2.78612148e+01 -1.86294309e+02 6 5.18290403e+01 2.18571658e+02 9.92690344e+01 | 5.18290403e+01 2.18571658e+02 9.92690344e+01 7 -2.03984843e+02 -2.03562638e+02 1.82315572e+02 | -2.03984843e+02 -2.03562638e+02 1.82315572e+02 8 7.58362399e+00 1.28521951e+01 -9.52902970e+01 | 7.58362399e+00 1.28521951e+01 -9.52902970e+01 9 1.44572178e+02 -2.78612148e+01 -1.86294309e+02 | 1.44572178e+02 -2.78612148e+01 -1.86294309e+02 10 5.18290403e+01 2.18571658e+02 9.92690344e+01 | 5.18290403e+01 2.18571658e+02 9.92690344e+01 11 -2.03984843e+02 -2.03562638e+02 1.82315572e+02 | -2.03984843e+02 -2.03562638e+02 1.82315572e+02 12 7.58362399e+00 1.28521951e+01 -9.52902970e+01 | 7.58362399e+00 1.28521951e+01 -9.52902970e+01 13 1.44572178e+02 -2.78612148e+01 -1.86294309e+02 | 1.44572178e+02 -2.78612148e+01 -1.86294309e+02 14 5.18290403e+01 2.18571658e+02 9.92690344e+01 | 5.18290403e+01 2.18571658e+02 9.92690344e+01 15 -2.03984843e+02 -2.03562638e+02 1.82315572e+02 | -2.03984843e+02 -2.03562638e+02 1.82315572e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFT (Configuration in file "config-Si-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 172.278210391 2^p V(r_1,...,r_N) = 172.278210391 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.38290263e+02 -2.21028649e+02 9.71256725e+01 | -3.38290263e+02 -2.21028649e+02 9.71256725e+01 1 3.99492039e+02 2.55214290e+02 5.05638376e+00 | 3.99492039e+02 2.55214290e+02 5.05638376e+00 2 1.42181374e+02 -1.56799487e+02 -1.78240087e+02 | 1.42181374e+02 -1.56799487e+02 -1.78240087e+02 3 -2.03383150e+02 1.22613846e+02 7.60580308e+01 | -2.03383150e+02 1.22613846e+02 7.60580308e+01 4 -3.38290263e+02 -2.21028649e+02 9.71256725e+01 | -3.38290263e+02 -2.21028649e+02 9.71256725e+01 5 3.99492039e+02 2.55214290e+02 5.05638376e+00 | 3.99492039e+02 2.55214290e+02 5.05638376e+00 6 1.42181374e+02 -1.56799487e+02 -1.78240087e+02 | 1.42181374e+02 -1.56799487e+02 -1.78240087e+02 7 -2.03383150e+02 1.22613846e+02 7.60580308e+01 | -2.03383150e+02 1.22613846e+02 7.60580308e+01 8 -3.38290263e+02 -2.21028649e+02 9.71256725e+01 | -3.38290263e+02 -2.21028649e+02 9.71256725e+01 9 3.99492039e+02 2.55214290e+02 5.05638376e+00 | 3.99492039e+02 2.55214290e+02 5.05638376e+00 10 1.42181374e+02 -1.56799487e+02 -1.78240087e+02 | 1.42181374e+02 -1.56799487e+02 -1.78240087e+02 11 -2.03383150e+02 1.22613846e+02 7.60580308e+01 | -2.03383150e+02 1.22613846e+02 7.60580308e+01 12 -3.38290263e+02 -2.21028649e+02 9.71256725e+01 | -3.38290263e+02 -2.21028649e+02 9.71256725e+01 13 3.99492039e+02 2.55214290e+02 5.05638376e+00 | 3.99492039e+02 2.55214290e+02 5.05638376e+00 14 1.42181374e+02 -1.56799487e+02 -1.78240087e+02 | 1.42181374e+02 -1.56799487e+02 -1.78240087e+02 15 -2.03383150e+02 1.22613846e+02 7.60580308e+01 | -2.03383150e+02 1.22613846e+02 7.60580308e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFF (Configuration in file "config-Si-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 68.3560136027 2^p V(r_1,...,r_N) = 68.3560136027 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.87116605e+01 -2.43109243e+01 -3.17585288e+01 | 2.87116605e+01 -2.43109243e+01 -3.17585288e+01 1 6.19569173e+01 2.15021598e+02 -3.53301385e+02 | 6.19569173e+01 2.15021598e+02 -3.53301385e+02 2 9.66528462e+01 -3.06576199e+02 2.71076188e+02 | 9.66528462e+01 -3.06576199e+02 2.71076188e+02 3 -1.87321424e+02 1.15865525e+02 1.13983725e+02 | -1.87321424e+02 1.15865525e+02 1.13983725e+02 4 2.87116605e+01 -2.43109243e+01 -3.17585288e+01 | 2.87116605e+01 -2.43109243e+01 -3.17585288e+01 5 6.19569173e+01 2.15021598e+02 -3.53301385e+02 | 6.19569173e+01 2.15021598e+02 -3.53301385e+02 6 9.66528462e+01 -3.06576199e+02 2.71076188e+02 | 9.66528462e+01 -3.06576199e+02 2.71076188e+02 7 -1.87321424e+02 1.15865525e+02 1.13983725e+02 | -1.87321424e+02 1.15865525e+02 1.13983725e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTT (Configuration in file "config-Si-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 440.806830389 2^p V(r_1,...,r_N) = 440.806830389 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.43223627e+01 2.59684363e+02 -2.06531001e+02 | -4.43223627e+01 2.59684363e+02 -2.06531001e+02 1 1.42424873e+02 -7.36025019e+02 7.95297355e+02 | 1.42424873e+02 -7.36025019e+02 7.95297355e+02 2 -5.38649191e+01 7.43037648e+02 -8.16081961e+02 | -5.38649191e+01 7.43037648e+02 -8.16081961e+02 3 -4.42375908e+01 -2.66696991e+02 2.27315606e+02 | -4.42375908e+01 -2.66696991e+02 2.27315606e+02 4 -4.43223627e+01 2.59684363e+02 -2.06531001e+02 | -4.43223627e+01 2.59684363e+02 -2.06531001e+02 5 1.42424873e+02 -7.36025019e+02 7.95297355e+02 | 1.42424873e+02 -7.36025019e+02 7.95297355e+02 6 -5.38649191e+01 7.43037648e+02 -8.16081961e+02 | -5.38649191e+01 7.43037648e+02 -8.16081961e+02 7 -4.42375908e+01 -2.66696991e+02 2.27315606e+02 | -4.42375908e+01 -2.66696991e+02 2.27315606e+02 8 -4.43223627e+01 2.59684363e+02 -2.06531001e+02 | -4.43223627e+01 2.59684363e+02 -2.06531001e+02 9 1.42424873e+02 -7.36025019e+02 7.95297355e+02 | 1.42424873e+02 -7.36025019e+02 7.95297355e+02 10 -5.38649191e+01 7.43037648e+02 -8.16081961e+02 | -5.38649191e+01 7.43037648e+02 -8.16081961e+02 11 -4.42375908e+01 -2.66696991e+02 2.27315606e+02 | -4.42375908e+01 -2.66696991e+02 2.27315606e+02 12 -4.43223627e+01 2.59684363e+02 -2.06531001e+02 | -4.43223627e+01 2.59684363e+02 -2.06531001e+02 13 1.42424873e+02 -7.36025019e+02 7.95297355e+02 | 1.42424873e+02 -7.36025019e+02 7.95297355e+02 14 -5.38649191e+01 7.43037648e+02 -8.16081961e+02 | -5.38649191e+01 7.43037648e+02 -8.16081961e+02 15 -4.42375908e+01 -2.66696991e+02 2.27315606e+02 | -4.42375908e+01 -2.66696991e+02 2.27315606e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTF (Configuration in file "config-Si-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -15.0040317284 2^p V(r_1,...,r_N) = -15.0040317284 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.35429428e+01 2.18100539e+01 -5.22621555e+01 | -4.35429428e+01 2.18100539e+01 -5.22621555e+01 1 4.79339310e+01 -2.94116576e+01 -1.26413856e+01 | 4.79339310e+01 -2.94116576e+01 -1.26413856e+01 2 1.43078636e+02 -1.20302831e+02 5.41965825e+01 | 1.43078636e+02 -1.20302831e+02 5.41965825e+01 3 -1.47469624e+02 1.27904434e+02 1.07069586e+01 | -1.47469624e+02 1.27904434e+02 1.07069586e+01 4 -4.35429428e+01 2.18100539e+01 -5.22621555e+01 | -4.35429428e+01 2.18100539e+01 -5.22621555e+01 5 4.79339310e+01 -2.94116576e+01 -1.26413856e+01 | 4.79339310e+01 -2.94116576e+01 -1.26413856e+01 6 1.43078636e+02 -1.20302831e+02 5.41965825e+01 | 1.43078636e+02 -1.20302831e+02 5.41965825e+01 7 -1.47469624e+02 1.27904434e+02 1.07069586e+01 | -1.47469624e+02 1.27904434e+02 1.07069586e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FFT (Configuration in file "config-Si-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 869.586709955 2^p V(r_1,...,r_N) = 869.586709955 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.38427390e+02 -7.27075543e+02 -1.49789835e+03 | -8.38427390e+02 -7.27075543e+02 -1.49789835e+03 1 1.29325022e+03 5.23978563e+02 -1.01338917e+03 | 1.29325022e+03 5.23978563e+02 -1.01338917e+03 2 8.43851202e+02 -4.11096958e+02 8.23527145e+02 | 8.43851202e+02 -4.11096958e+02 8.23527145e+02 3 -1.29867404e+03 6.14193938e+02 1.68776038e+03 | -1.29867404e+03 6.14193938e+02 1.68776038e+03 4 -8.38427390e+02 -7.27075543e+02 -1.49789835e+03 | -8.38427390e+02 -7.27075543e+02 -1.49789835e+03 5 1.29325022e+03 5.23978563e+02 -1.01338917e+03 | 1.29325022e+03 5.23978563e+02 -1.01338917e+03 6 8.43851202e+02 -4.11096958e+02 8.23527145e+02 | 8.43851202e+02 -4.11096958e+02 8.23527145e+02 7 -1.29867404e+03 6.14193938e+02 1.68776038e+03 | -1.29867404e+03 6.14193938e+02 1.68776038e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = TTT (Configuration in file "config-Sm-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4064475493.92 2^p V(r_1,...,r_N) = 4064475493.92 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.94179532e+09 3.08324732e+09 -3.40414944e+09 | -4.94179532e+09 3.08324732e+09 -3.40414944e+09 1 7.60535437e+08 1.35819027e+08 -3.12417958e+08 | 7.60535437e+08 1.35819027e+08 -3.12417958e+08 2 4.51127064e+09 -3.77931506e+09 3.30056718e+09 | 4.51127064e+09 -3.77931506e+09 3.30056718e+09 3 -3.30010757e+08 5.60248711e+08 4.16000219e+08 | -3.30010757e+08 5.60248711e+08 4.16000219e+08 4 -4.94179532e+09 3.08324732e+09 -3.40414944e+09 | -4.94179532e+09 3.08324732e+09 -3.40414944e+09 5 7.60535437e+08 1.35819027e+08 -3.12417958e+08 | 7.60535437e+08 1.35819027e+08 -3.12417958e+08 6 4.51127064e+09 -3.77931506e+09 3.30056718e+09 | 4.51127064e+09 -3.77931506e+09 3.30056718e+09 7 -3.30010757e+08 5.60248711e+08 4.16000219e+08 | -3.30010757e+08 5.60248711e+08 4.16000219e+08 8 -4.94179532e+09 3.08324732e+09 -3.40414944e+09 | -4.94179532e+09 3.08324732e+09 -3.40414944e+09 9 7.60535437e+08 1.35819027e+08 -3.12417958e+08 | 7.60535437e+08 1.35819027e+08 -3.12417958e+08 10 4.51127064e+09 -3.77931506e+09 3.30056718e+09 | 4.51127064e+09 -3.77931506e+09 3.30056718e+09 11 -3.30010757e+08 5.60248711e+08 4.16000219e+08 | -3.30010757e+08 5.60248711e+08 4.16000219e+08 12 -4.94179532e+09 3.08324732e+09 -3.40414944e+09 | -4.94179532e+09 3.08324732e+09 -3.40414944e+09 13 7.60535437e+08 1.35819027e+08 -3.12417958e+08 | 7.60535437e+08 1.35819027e+08 -3.12417958e+08 14 4.51127064e+09 -3.77931506e+09 3.30056718e+09 | 4.51127064e+09 -3.77931506e+09 3.30056718e+09 15 -3.30010757e+08 5.60248711e+08 4.16000219e+08 | -3.30010757e+08 5.60248711e+08 4.16000219e+08 16 -4.94179532e+09 3.08324732e+09 -3.40414944e+09 | -4.94179532e+09 3.08324732e+09 -3.40414944e+09 17 7.60535437e+08 1.35819027e+08 -3.12417958e+08 | 7.60535437e+08 1.35819027e+08 -3.12417958e+08 18 4.51127064e+09 -3.77931506e+09 3.30056718e+09 | 4.51127064e+09 -3.77931506e+09 3.30056718e+09 19 -3.30010757e+08 5.60248711e+08 4.16000219e+08 | -3.30010757e+08 5.60248711e+08 4.16000219e+08 20 -4.94179532e+09 3.08324732e+09 -3.40414944e+09 | -4.94179532e+09 3.08324732e+09 -3.40414944e+09 21 7.60535437e+08 1.35819027e+08 -3.12417958e+08 | 7.60535437e+08 1.35819027e+08 -3.12417958e+08 22 4.51127064e+09 -3.77931506e+09 3.30056718e+09 | 4.51127064e+09 -3.77931506e+09 3.30056718e+09 23 -3.30010757e+08 5.60248711e+08 4.16000219e+08 | -3.30010757e+08 5.60248711e+08 4.16000219e+08 24 -4.94179532e+09 3.08324732e+09 -3.40414944e+09 | -4.94179532e+09 3.08324732e+09 -3.40414944e+09 25 7.60535437e+08 1.35819027e+08 -3.12417958e+08 | 7.60535437e+08 1.35819027e+08 -3.12417958e+08 26 4.51127064e+09 -3.77931506e+09 3.30056718e+09 | 4.51127064e+09 -3.77931506e+09 3.30056718e+09 27 -3.30010757e+08 5.60248711e+08 4.16000219e+08 | -3.30010757e+08 5.60248711e+08 4.16000219e+08 28 -4.94179532e+09 3.08324732e+09 -3.40414944e+09 | -4.94179532e+09 3.08324732e+09 -3.40414944e+09 29 7.60535437e+08 1.35819027e+08 -3.12417958e+08 | 7.60535437e+08 1.35819027e+08 -3.12417958e+08 30 4.51127064e+09 -3.77931506e+09 3.30056718e+09 | 4.51127064e+09 -3.77931506e+09 3.30056718e+09 31 -3.30010757e+08 5.60248711e+08 4.16000219e+08 | -3.30010757e+08 5.60248711e+08 4.16000219e+08 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = TTF (Configuration in file "config-Sm-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 159139.972638 2^p V(r_1,...,r_N) = 159139.972638 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.22840977e+03 1.99092090e+04 -3.01570023e+04 | 1.22840977e+03 1.99092090e+04 -3.01570023e+04 1 -2.50458358e+04 -2.20615323e+04 -4.50249533e+04 | -2.50458358e+04 -2.20615323e+04 -4.50249533e+04 2 9.01230754e+04 8.73377370e+04 4.52843666e+04 | 9.01230754e+04 8.73377370e+04 4.52843666e+04 3 -6.63056494e+04 -8.51854137e+04 2.98975890e+04 | -6.63056494e+04 -8.51854137e+04 2.98975890e+04 4 1.22840977e+03 1.99092090e+04 -3.01570023e+04 | 1.22840977e+03 1.99092090e+04 -3.01570023e+04 5 -2.50458358e+04 -2.20615323e+04 -4.50249533e+04 | -2.50458358e+04 -2.20615323e+04 -4.50249533e+04 6 9.01230754e+04 8.73377370e+04 4.52843666e+04 | 9.01230754e+04 8.73377370e+04 4.52843666e+04 7 -6.63056494e+04 -8.51854137e+04 2.98975890e+04 | -6.63056494e+04 -8.51854137e+04 2.98975890e+04 8 1.22840977e+03 1.99092090e+04 -3.01570023e+04 | 1.22840977e+03 1.99092090e+04 -3.01570023e+04 9 -2.50458358e+04 -2.20615323e+04 -4.50249533e+04 | -2.50458358e+04 -2.20615323e+04 -4.50249533e+04 10 9.01230754e+04 8.73377370e+04 4.52843666e+04 | 9.01230754e+04 8.73377370e+04 4.52843666e+04 11 -6.63056494e+04 -8.51854137e+04 2.98975890e+04 | -6.63056494e+04 -8.51854137e+04 2.98975890e+04 12 1.22840977e+03 1.99092090e+04 -3.01570023e+04 | 1.22840977e+03 1.99092090e+04 -3.01570023e+04 13 -2.50458358e+04 -2.20615323e+04 -4.50249533e+04 | -2.50458358e+04 -2.20615323e+04 -4.50249533e+04 14 9.01230754e+04 8.73377370e+04 4.52843666e+04 | 9.01230754e+04 8.73377370e+04 4.52843666e+04 15 -6.63056494e+04 -8.51854137e+04 2.98975890e+04 | -6.63056494e+04 -8.51854137e+04 2.98975890e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = TFT (Configuration in file "config-Sm-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 244520.645359 2^p V(r_1,...,r_N) = 244520.645359 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.29879187e+05 -4.05607675e+04 -1.58490067e+05 | 1.29879187e+05 -4.05607675e+04 -1.58490067e+05 1 1.78251931e+04 4.59048171e+04 -5.80554294e+04 | 1.78251931e+04 4.59048171e+04 -5.80554294e+04 2 -1.70503002e+05 -7.58198012e+04 1.64073246e+05 | -1.70503002e+05 -7.58198012e+04 1.64073246e+05 3 2.27986219e+04 7.04757515e+04 5.24722501e+04 | 2.27986219e+04 7.04757515e+04 5.24722501e+04 4 1.29879187e+05 -4.05607675e+04 -1.58490067e+05 | 1.29879187e+05 -4.05607675e+04 -1.58490067e+05 5 1.78251931e+04 4.59048171e+04 -5.80554294e+04 | 1.78251931e+04 4.59048171e+04 -5.80554294e+04 6 -1.70503002e+05 -7.58198012e+04 1.64073246e+05 | -1.70503002e+05 -7.58198012e+04 1.64073246e+05 7 2.27986219e+04 7.04757515e+04 5.24722501e+04 | 2.27986219e+04 7.04757515e+04 5.24722501e+04 8 1.29879187e+05 -4.05607675e+04 -1.58490067e+05 | 1.29879187e+05 -4.05607675e+04 -1.58490067e+05 9 1.78251931e+04 4.59048171e+04 -5.80554294e+04 | 1.78251931e+04 4.59048171e+04 -5.80554294e+04 10 -1.70503002e+05 -7.58198012e+04 1.64073246e+05 | -1.70503002e+05 -7.58198012e+04 1.64073246e+05 11 2.27986219e+04 7.04757515e+04 5.24722501e+04 | 2.27986219e+04 7.04757515e+04 5.24722501e+04 12 1.29879187e+05 -4.05607675e+04 -1.58490067e+05 | 1.29879187e+05 -4.05607675e+04 -1.58490067e+05 13 1.78251931e+04 4.59048171e+04 -5.80554294e+04 | 1.78251931e+04 4.59048171e+04 -5.80554294e+04 14 -1.70503002e+05 -7.58198012e+04 1.64073246e+05 | -1.70503002e+05 -7.58198012e+04 1.64073246e+05 15 2.27986219e+04 7.04757515e+04 5.24722501e+04 | 2.27986219e+04 7.04757515e+04 5.24722501e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = TFF (Configuration in file "config-Sm-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 124642.247167 2^p V(r_1,...,r_N) = 124642.247167 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.22388265e+04 -4.30126249e+04 -3.26880863e+04 | -2.22388265e+04 -4.30126249e+04 -3.26880863e+04 1 1.99459579e+05 3.17988522e+04 -2.07171861e+05 | 1.99459579e+05 3.17988522e+04 -2.07171861e+05 2 4.87090356e+04 -7.34208834e+04 5.82150137e+04 | 4.87090356e+04 -7.34208834e+04 5.82150137e+04 3 -2.25929788e+05 8.46346560e+04 1.81644933e+05 | -2.25929788e+05 8.46346560e+04 1.81644933e+05 4 -2.22388265e+04 -4.30126249e+04 -3.26880863e+04 | -2.22388265e+04 -4.30126249e+04 -3.26880863e+04 5 1.99459579e+05 3.17988522e+04 -2.07171861e+05 | 1.99459579e+05 3.17988522e+04 -2.07171861e+05 6 4.87090356e+04 -7.34208834e+04 5.82150137e+04 | 4.87090356e+04 -7.34208834e+04 5.82150137e+04 7 -2.25929788e+05 8.46346560e+04 1.81644933e+05 | -2.25929788e+05 8.46346560e+04 1.81644933e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = FTT (Configuration in file "config-Sm-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 150647.002745 2^p V(r_1,...,r_N) = 150647.002745 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.64916212e+04 -4.66459875e+04 -3.62257659e+04 | -4.64916212e+04 -4.66459875e+04 -3.62257659e+04 1 3.16581626e+04 2.04337911e+04 -1.40068860e+04 | 3.16581626e+04 2.04337911e+04 -1.40068860e+04 2 6.18168200e+04 -4.18830525e+04 1.23693250e+04 | 6.18168200e+04 -4.18830525e+04 1.23693250e+04 3 -4.69833613e+04 6.80952489e+04 3.78633269e+04 | -4.69833613e+04 6.80952489e+04 3.78633269e+04 4 -4.64916212e+04 -4.66459875e+04 -3.62257659e+04 | -4.64916212e+04 -4.66459875e+04 -3.62257659e+04 5 3.16581626e+04 2.04337911e+04 -1.40068860e+04 | 3.16581626e+04 2.04337911e+04 -1.40068860e+04 6 6.18168200e+04 -4.18830525e+04 1.23693250e+04 | 6.18168200e+04 -4.18830525e+04 1.23693250e+04 7 -4.69833613e+04 6.80952489e+04 3.78633269e+04 | -4.69833613e+04 6.80952489e+04 3.78633269e+04 8 -4.64916212e+04 -4.66459875e+04 -3.62257659e+04 | -4.64916212e+04 -4.66459875e+04 -3.62257659e+04 9 3.16581626e+04 2.04337911e+04 -1.40068860e+04 | 3.16581626e+04 2.04337911e+04 -1.40068860e+04 10 6.18168200e+04 -4.18830525e+04 1.23693250e+04 | 6.18168200e+04 -4.18830525e+04 1.23693250e+04 11 -4.69833613e+04 6.80952489e+04 3.78633269e+04 | -4.69833613e+04 6.80952489e+04 3.78633269e+04 12 -4.64916212e+04 -4.66459875e+04 -3.62257659e+04 | -4.64916212e+04 -4.66459875e+04 -3.62257659e+04 13 3.16581626e+04 2.04337911e+04 -1.40068860e+04 | 3.16581626e+04 2.04337911e+04 -1.40068860e+04 14 6.18168200e+04 -4.18830525e+04 1.23693250e+04 | 6.18168200e+04 -4.18830525e+04 1.23693250e+04 15 -4.69833613e+04 6.80952489e+04 3.78633269e+04 | -4.69833613e+04 6.80952489e+04 3.78633269e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = FTF (Configuration in file "config-Sm-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 252000.456202 2^p V(r_1,...,r_N) = 252000.456202 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.26795366e+05 -2.16984737e+05 -6.39977828e+04 | -2.26795366e+05 -2.16984737e+05 -6.39977828e+04 1 1.95165603e+05 2.25199602e+05 -3.58538174e+04 | 1.95165603e+05 2.25199602e+05 -3.58538174e+04 2 3.80184783e+05 3.86919685e+05 4.77033573e+03 | 3.80184783e+05 3.86919685e+05 4.77033573e+03 3 -3.48555020e+05 -3.95134550e+05 9.50812645e+04 | -3.48555020e+05 -3.95134550e+05 9.50812645e+04 4 -2.26795366e+05 -2.16984737e+05 -6.39977828e+04 | -2.26795366e+05 -2.16984737e+05 -6.39977828e+04 5 1.95165603e+05 2.25199602e+05 -3.58538174e+04 | 1.95165603e+05 2.25199602e+05 -3.58538174e+04 6 3.80184783e+05 3.86919685e+05 4.77033573e+03 | 3.80184783e+05 3.86919685e+05 4.77033573e+03 7 -3.48555020e+05 -3.95134550e+05 9.50812645e+04 | -3.48555020e+05 -3.95134550e+05 9.50812645e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = FFT (Configuration in file "config-Sm-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 30057.8141532 2^p V(r_1,...,r_N) = 30057.8141532 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.54661472e+04 -2.80068757e+04 -3.56336157e+03 | -2.54661472e+04 -2.80068757e+04 -3.56336157e+03 1 3.41849791e+04 2.90035998e+04 -1.61356591e+04 | 3.41849791e+04 2.90035998e+04 -1.61356591e+04 2 7.02200153e+03 -1.57551870e+04 1.02910978e+04 | 7.02200153e+03 -1.57551870e+04 1.02910978e+04 3 -1.57408335e+04 1.47584630e+04 9.40792296e+03 | -1.57408335e+04 1.47584630e+04 9.40792296e+03 4 -2.54661472e+04 -2.80068757e+04 -3.56336157e+03 | -2.54661472e+04 -2.80068757e+04 -3.56336157e+03 5 3.41849791e+04 2.90035998e+04 -1.61356591e+04 | 3.41849791e+04 2.90035998e+04 -1.61356591e+04 6 7.02200153e+03 -1.57551870e+04 1.02910978e+04 | 7.02200153e+03 -1.57551870e+04 1.02910978e+04 7 -1.57408335e+04 1.47584630e+04 9.40792296e+03 | -1.57408335e+04 1.47584630e+04 9.40792296e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = TTT (Configuration in file "config-Sn-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 42759330.3549 2^p V(r_1,...,r_N) = 42759330.3549 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.19231540e+06 -5.37925066e+06 -9.14007687e+06 | -6.19231540e+06 -5.37925066e+06 -9.14007687e+06 1 2.50590589e+07 1.89849610e+07 -3.81342691e+07 | 2.50590589e+07 1.89849610e+07 -3.81342691e+07 2 -1.33719478e+07 -2.60111188e+07 4.41787200e+07 | -1.33719478e+07 -2.60111188e+07 4.41787200e+07 3 -5.49479570e+06 1.24054085e+07 3.09562602e+06 | -5.49479570e+06 1.24054085e+07 3.09562602e+06 4 -6.19231540e+06 -5.37925066e+06 -9.14007687e+06 | -6.19231540e+06 -5.37925066e+06 -9.14007687e+06 5 2.50590589e+07 1.89849610e+07 -3.81342691e+07 | 2.50590589e+07 1.89849610e+07 -3.81342691e+07 6 -1.33719478e+07 -2.60111188e+07 4.41787200e+07 | -1.33719478e+07 -2.60111188e+07 4.41787200e+07 7 -5.49479570e+06 1.24054085e+07 3.09562602e+06 | -5.49479570e+06 1.24054085e+07 3.09562602e+06 8 -6.19231540e+06 -5.37925066e+06 -9.14007687e+06 | -6.19231540e+06 -5.37925066e+06 -9.14007687e+06 9 2.50590589e+07 1.89849610e+07 -3.81342691e+07 | 2.50590589e+07 1.89849610e+07 -3.81342691e+07 10 -1.33719478e+07 -2.60111188e+07 4.41787200e+07 | -1.33719478e+07 -2.60111188e+07 4.41787200e+07 11 -5.49479570e+06 1.24054085e+07 3.09562602e+06 | -5.49479570e+06 1.24054085e+07 3.09562602e+06 12 -6.19231540e+06 -5.37925066e+06 -9.14007687e+06 | -6.19231540e+06 -5.37925066e+06 -9.14007687e+06 13 2.50590589e+07 1.89849610e+07 -3.81342691e+07 | 2.50590589e+07 1.89849610e+07 -3.81342691e+07 14 -1.33719478e+07 -2.60111188e+07 4.41787200e+07 | -1.33719478e+07 -2.60111188e+07 4.41787200e+07 15 -5.49479570e+06 1.24054085e+07 3.09562602e+06 | -5.49479570e+06 1.24054085e+07 3.09562602e+06 16 -6.19231540e+06 -5.37925066e+06 -9.14007687e+06 | -6.19231540e+06 -5.37925066e+06 -9.14007687e+06 17 2.50590589e+07 1.89849610e+07 -3.81342691e+07 | 2.50590589e+07 1.89849610e+07 -3.81342691e+07 18 -1.33719478e+07 -2.60111188e+07 4.41787200e+07 | -1.33719478e+07 -2.60111188e+07 4.41787200e+07 19 -5.49479570e+06 1.24054085e+07 3.09562602e+06 | -5.49479570e+06 1.24054085e+07 3.09562602e+06 20 -6.19231540e+06 -5.37925066e+06 -9.14007687e+06 | -6.19231540e+06 -5.37925066e+06 -9.14007687e+06 21 2.50590589e+07 1.89849610e+07 -3.81342691e+07 | 2.50590589e+07 1.89849610e+07 -3.81342691e+07 22 -1.33719478e+07 -2.60111188e+07 4.41787200e+07 | -1.33719478e+07 -2.60111188e+07 4.41787200e+07 23 -5.49479570e+06 1.24054085e+07 3.09562602e+06 | -5.49479570e+06 1.24054085e+07 3.09562602e+06 24 -6.19231540e+06 -5.37925066e+06 -9.14007687e+06 | -6.19231540e+06 -5.37925066e+06 -9.14007687e+06 25 2.50590589e+07 1.89849610e+07 -3.81342691e+07 | 2.50590589e+07 1.89849610e+07 -3.81342691e+07 26 -1.33719478e+07 -2.60111188e+07 4.41787200e+07 | -1.33719478e+07 -2.60111188e+07 4.41787200e+07 27 -5.49479570e+06 1.24054085e+07 3.09562602e+06 | -5.49479570e+06 1.24054085e+07 3.09562602e+06 28 -6.19231540e+06 -5.37925066e+06 -9.14007687e+06 | -6.19231540e+06 -5.37925066e+06 -9.14007687e+06 29 2.50590589e+07 1.89849610e+07 -3.81342691e+07 | 2.50590589e+07 1.89849610e+07 -3.81342691e+07 30 -1.33719478e+07 -2.60111188e+07 4.41787200e+07 | -1.33719478e+07 -2.60111188e+07 4.41787200e+07 31 -5.49479570e+06 1.24054085e+07 3.09562602e+06 | -5.49479570e+06 1.24054085e+07 3.09562602e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = TTF (Configuration in file "config-Sn-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9763.9454661 2^p V(r_1,...,r_N) = 9763.9454661 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.86169848e+03 -4.11558897e+03 -1.64657493e+03 | -3.86169848e+03 -4.11558897e+03 -1.64657493e+03 1 8.86072094e+03 3.68096197e+03 -5.43961412e+03 | 8.86072094e+03 3.68096197e+03 -5.43961412e+03 2 1.93548462e+03 -2.58577018e+03 1.97099863e+03 | 1.93548462e+03 -2.58577018e+03 1.97099863e+03 3 -6.93450708e+03 3.02039718e+03 5.11519042e+03 | -6.93450708e+03 3.02039718e+03 5.11519042e+03 4 -3.86169848e+03 -4.11558897e+03 -1.64657493e+03 | -3.86169848e+03 -4.11558897e+03 -1.64657493e+03 5 8.86072094e+03 3.68096197e+03 -5.43961412e+03 | 8.86072094e+03 3.68096197e+03 -5.43961412e+03 6 1.93548462e+03 -2.58577018e+03 1.97099863e+03 | 1.93548462e+03 -2.58577018e+03 1.97099863e+03 7 -6.93450708e+03 3.02039718e+03 5.11519042e+03 | -6.93450708e+03 3.02039718e+03 5.11519042e+03 8 -3.86169848e+03 -4.11558897e+03 -1.64657493e+03 | -3.86169848e+03 -4.11558897e+03 -1.64657493e+03 9 8.86072094e+03 3.68096197e+03 -5.43961412e+03 | 8.86072094e+03 3.68096197e+03 -5.43961412e+03 10 1.93548462e+03 -2.58577018e+03 1.97099863e+03 | 1.93548462e+03 -2.58577018e+03 1.97099863e+03 11 -6.93450708e+03 3.02039718e+03 5.11519042e+03 | -6.93450708e+03 3.02039718e+03 5.11519042e+03 12 -3.86169848e+03 -4.11558897e+03 -1.64657493e+03 | -3.86169848e+03 -4.11558897e+03 -1.64657493e+03 13 8.86072094e+03 3.68096197e+03 -5.43961412e+03 | 8.86072094e+03 3.68096197e+03 -5.43961412e+03 14 1.93548462e+03 -2.58577018e+03 1.97099863e+03 | 1.93548462e+03 -2.58577018e+03 1.97099863e+03 15 -6.93450708e+03 3.02039718e+03 5.11519042e+03 | -6.93450708e+03 3.02039718e+03 5.11519042e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = TFT (Configuration in file "config-Sn-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2614.64409658 2^p V(r_1,...,r_N) = 2614.64409658 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.29315002e+02 -1.63346491e+03 1.72411329e+03 | -6.29315002e+02 -1.63346491e+03 1.72411329e+03 1 6.49748614e+02 3.57240602e+02 6.15731030e+02 | 6.49748614e+02 3.57240602e+02 6.15731030e+02 2 5.46572024e+02 -3.64082499e+02 -7.13657147e+02 | 5.46572024e+02 -3.64082499e+02 -7.13657147e+02 3 -5.67005636e+02 1.64030681e+03 -1.62618718e+03 | -5.67005636e+02 1.64030681e+03 -1.62618718e+03 4 -6.29315002e+02 -1.63346491e+03 1.72411329e+03 | -6.29315002e+02 -1.63346491e+03 1.72411329e+03 5 6.49748614e+02 3.57240602e+02 6.15731030e+02 | 6.49748614e+02 3.57240602e+02 6.15731030e+02 6 5.46572024e+02 -3.64082499e+02 -7.13657147e+02 | 5.46572024e+02 -3.64082499e+02 -7.13657147e+02 7 -5.67005636e+02 1.64030681e+03 -1.62618718e+03 | -5.67005636e+02 1.64030681e+03 -1.62618718e+03 8 -6.29315002e+02 -1.63346491e+03 1.72411329e+03 | -6.29315002e+02 -1.63346491e+03 1.72411329e+03 9 6.49748614e+02 3.57240602e+02 6.15731030e+02 | 6.49748614e+02 3.57240602e+02 6.15731030e+02 10 5.46572024e+02 -3.64082499e+02 -7.13657147e+02 | 5.46572024e+02 -3.64082499e+02 -7.13657147e+02 11 -5.67005636e+02 1.64030681e+03 -1.62618718e+03 | -5.67005636e+02 1.64030681e+03 -1.62618718e+03 12 -6.29315002e+02 -1.63346491e+03 1.72411329e+03 | -6.29315002e+02 -1.63346491e+03 1.72411329e+03 13 6.49748614e+02 3.57240602e+02 6.15731030e+02 | 6.49748614e+02 3.57240602e+02 6.15731030e+02 14 5.46572024e+02 -3.64082499e+02 -7.13657147e+02 | 5.46572024e+02 -3.64082499e+02 -7.13657147e+02 15 -5.67005636e+02 1.64030681e+03 -1.62618718e+03 | -5.67005636e+02 1.64030681e+03 -1.62618718e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = TFF (Configuration in file "config-Sn-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1343.89354806 2^p V(r_1,...,r_N) = 1343.89354806 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.39155645e+03 -1.09213434e+03 -1.18673578e+03 | 1.39155645e+03 -1.09213434e+03 -1.18673578e+03 1 -1.11400118e+03 1.60271944e+03 -1.00742115e+03 | -1.11400118e+03 1.60271944e+03 -1.00742115e+03 2 -6.27096646e+02 -8.39340349e+02 1.45839236e+03 | -6.27096646e+02 -8.39340349e+02 1.45839236e+03 3 3.49541378e+02 3.28755247e+02 7.35764572e+02 | 3.49541378e+02 3.28755247e+02 7.35764572e+02 4 1.39155645e+03 -1.09213434e+03 -1.18673578e+03 | 1.39155645e+03 -1.09213434e+03 -1.18673578e+03 5 -1.11400118e+03 1.60271944e+03 -1.00742115e+03 | -1.11400118e+03 1.60271944e+03 -1.00742115e+03 6 -6.27096646e+02 -8.39340349e+02 1.45839236e+03 | -6.27096646e+02 -8.39340349e+02 1.45839236e+03 7 3.49541378e+02 3.28755247e+02 7.35764572e+02 | 3.49541378e+02 3.28755247e+02 7.35764572e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = FTT (Configuration in file "config-Sn-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6409.73197979 2^p V(r_1,...,r_N) = 6409.73197979 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.17410137e+03 1.51988430e+03 3.09426491e+03 | -2.17410137e+03 1.51988430e+03 3.09426491e+03 1 1.79672584e+03 -2.63384896e+03 2.76438922e+03 | 1.79672584e+03 -2.63384896e+03 2.76438922e+03 2 2.20314889e+03 2.57061089e+03 -4.10144568e+03 | 2.20314889e+03 2.57061089e+03 -4.10144568e+03 3 -1.82577336e+03 -1.45664624e+03 -1.75720845e+03 | -1.82577336e+03 -1.45664624e+03 -1.75720845e+03 4 -2.17410137e+03 1.51988430e+03 3.09426491e+03 | -2.17410137e+03 1.51988430e+03 3.09426491e+03 5 1.79672584e+03 -2.63384896e+03 2.76438922e+03 | 1.79672584e+03 -2.63384896e+03 2.76438922e+03 6 2.20314889e+03 2.57061089e+03 -4.10144568e+03 | 2.20314889e+03 2.57061089e+03 -4.10144568e+03 7 -1.82577336e+03 -1.45664624e+03 -1.75720845e+03 | -1.82577336e+03 -1.45664624e+03 -1.75720845e+03 8 -2.17410137e+03 1.51988430e+03 3.09426491e+03 | -2.17410137e+03 1.51988430e+03 3.09426491e+03 9 1.79672584e+03 -2.63384896e+03 2.76438922e+03 | 1.79672584e+03 -2.63384896e+03 2.76438922e+03 10 2.20314889e+03 2.57061089e+03 -4.10144568e+03 | 2.20314889e+03 2.57061089e+03 -4.10144568e+03 11 -1.82577336e+03 -1.45664624e+03 -1.75720845e+03 | -1.82577336e+03 -1.45664624e+03 -1.75720845e+03 12 -2.17410137e+03 1.51988430e+03 3.09426491e+03 | -2.17410137e+03 1.51988430e+03 3.09426491e+03 13 1.79672584e+03 -2.63384896e+03 2.76438922e+03 | 1.79672584e+03 -2.63384896e+03 2.76438922e+03 14 2.20314889e+03 2.57061089e+03 -4.10144568e+03 | 2.20314889e+03 2.57061089e+03 -4.10144568e+03 15 -1.82577336e+03 -1.45664624e+03 -1.75720845e+03 | -1.82577336e+03 -1.45664624e+03 -1.75720845e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = FTF (Configuration in file "config-Sn-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 129.856794809 2^p V(r_1,...,r_N) = 129.856794809 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.24789186e+02 -6.23810364e+01 -6.29802055e+01 | -1.24789186e+02 -6.23810364e+01 -6.29802055e+01 1 9.70257923e+01 -4.24259559e+01 -2.63505612e+02 | 9.70257923e+01 -4.24259559e+01 -2.63505612e+02 2 1.24910765e+02 8.63475797e+01 2.52097295e+02 | 1.24910765e+02 8.63475797e+01 2.52097295e+02 3 -9.71473715e+01 1.84594127e+01 7.43885224e+01 | -9.71473715e+01 1.84594127e+01 7.43885224e+01 4 -1.24789186e+02 -6.23810364e+01 -6.29802055e+01 | -1.24789186e+02 -6.23810364e+01 -6.29802055e+01 5 9.70257923e+01 -4.24259559e+01 -2.63505612e+02 | 9.70257923e+01 -4.24259559e+01 -2.63505612e+02 6 1.24910765e+02 8.63475797e+01 2.52097295e+02 | 1.24910765e+02 8.63475797e+01 2.52097295e+02 7 -9.71473715e+01 1.84594127e+01 7.43885224e+01 | -9.71473715e+01 1.84594127e+01 7.43885224e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = FFT (Configuration in file "config-Sn-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5961.40720129 2^p V(r_1,...,r_N) = 5961.40720129 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.00001105e+04 -1.65892786e+03 7.71463117e+03 | -1.00001105e+04 -1.65892786e+03 7.71463117e+03 1 4.83493599e+03 2.05559850e+03 5.82258413e+03 | 4.83493599e+03 2.05559850e+03 5.82258413e+03 2 9.58727841e+03 -2.04180352e+03 -9.16497105e+03 | 9.58727841e+03 -2.04180352e+03 -9.16497105e+03 3 -4.42210386e+03 1.64513288e+03 -4.37224425e+03 | -4.42210386e+03 1.64513288e+03 -4.37224425e+03 4 -1.00001105e+04 -1.65892786e+03 7.71463117e+03 | -1.00001105e+04 -1.65892786e+03 7.71463117e+03 5 4.83493599e+03 2.05559850e+03 5.82258413e+03 | 4.83493599e+03 2.05559850e+03 5.82258413e+03 6 9.58727841e+03 -2.04180352e+03 -9.16497105e+03 | 9.58727841e+03 -2.04180352e+03 -9.16497105e+03 7 -4.42210386e+03 1.64513288e+03 -4.37224425e+03 | -4.42210386e+03 1.64513288e+03 -4.37224425e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sr, PBC = TTT (Configuration in file "config-Sr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 326616175.491 2^p V(r_1,...,r_N) = 326616175.491 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.29632072e+07 -4.37182779e+07 -6.00079528e+07 | -6.29632072e+07 -4.37182779e+07 -6.00079528e+07 1 3.46826699e+08 8.92565992e+07 -3.13186676e+08 | 3.46826699e+08 8.92565992e+07 -3.13186676e+08 2 6.39754174e+07 -4.21872795e+06 4.82835383e+07 | 6.39754174e+07 -4.21872795e+06 4.82835383e+07 3 -3.47838909e+08 -4.13195933e+07 3.24911091e+08 | -3.47838909e+08 -4.13195933e+07 3.24911091e+08 4 -6.29632072e+07 -4.37182779e+07 -6.00079528e+07 | -6.29632072e+07 -4.37182779e+07 -6.00079528e+07 5 3.46826699e+08 8.92565992e+07 -3.13186676e+08 | 3.46826699e+08 8.92565992e+07 -3.13186676e+08 6 6.39754174e+07 -4.21872795e+06 4.82835383e+07 | 6.39754174e+07 -4.21872795e+06 4.82835383e+07 7 -3.47838909e+08 -4.13195933e+07 3.24911091e+08 | -3.47838909e+08 -4.13195933e+07 3.24911091e+08 8 -6.29632072e+07 -4.37182779e+07 -6.00079528e+07 | -6.29632072e+07 -4.37182779e+07 -6.00079528e+07 9 3.46826699e+08 8.92565992e+07 -3.13186676e+08 | 3.46826699e+08 8.92565992e+07 -3.13186676e+08 10 6.39754174e+07 -4.21872795e+06 4.82835383e+07 | 6.39754174e+07 -4.21872795e+06 4.82835383e+07 11 -3.47838909e+08 -4.13195933e+07 3.24911091e+08 | -3.47838909e+08 -4.13195933e+07 3.24911091e+08 12 -6.29632072e+07 -4.37182779e+07 -6.00079528e+07 | -6.29632072e+07 -4.37182779e+07 -6.00079528e+07 13 3.46826699e+08 8.92565992e+07 -3.13186676e+08 | 3.46826699e+08 8.92565992e+07 -3.13186676e+08 14 6.39754174e+07 -4.21872795e+06 4.82835383e+07 | 6.39754174e+07 -4.21872795e+06 4.82835383e+07 15 -3.47838909e+08 -4.13195933e+07 3.24911091e+08 | -3.47838909e+08 -4.13195933e+07 3.24911091e+08 16 -6.29632072e+07 -4.37182779e+07 -6.00079528e+07 | -6.29632072e+07 -4.37182779e+07 -6.00079528e+07 17 3.46826699e+08 8.92565992e+07 -3.13186676e+08 | 3.46826699e+08 8.92565992e+07 -3.13186676e+08 18 6.39754174e+07 -4.21872795e+06 4.82835383e+07 | 6.39754174e+07 -4.21872795e+06 4.82835383e+07 19 -3.47838909e+08 -4.13195933e+07 3.24911091e+08 | -3.47838909e+08 -4.13195933e+07 3.24911091e+08 20 -6.29632072e+07 -4.37182779e+07 -6.00079528e+07 | -6.29632072e+07 -4.37182779e+07 -6.00079528e+07 21 3.46826699e+08 8.92565992e+07 -3.13186676e+08 | 3.46826699e+08 8.92565992e+07 -3.13186676e+08 22 6.39754174e+07 -4.21872795e+06 4.82835383e+07 | 6.39754174e+07 -4.21872795e+06 4.82835383e+07 23 -3.47838909e+08 -4.13195933e+07 3.24911091e+08 | -3.47838909e+08 -4.13195933e+07 3.24911091e+08 24 -6.29632072e+07 -4.37182779e+07 -6.00079528e+07 | -6.29632072e+07 -4.37182779e+07 -6.00079528e+07 25 3.46826699e+08 8.92565992e+07 -3.13186676e+08 | 3.46826699e+08 8.92565992e+07 -3.13186676e+08 26 6.39754174e+07 -4.21872795e+06 4.82835383e+07 | 6.39754174e+07 -4.21872795e+06 4.82835383e+07 27 -3.47838909e+08 -4.13195933e+07 3.24911091e+08 | -3.47838909e+08 -4.13195933e+07 3.24911091e+08 28 -6.29632072e+07 -4.37182779e+07 -6.00079528e+07 | -6.29632072e+07 -4.37182779e+07 -6.00079528e+07 29 3.46826699e+08 8.92565992e+07 -3.13186676e+08 | 3.46826699e+08 8.92565992e+07 -3.13186676e+08 30 6.39754174e+07 -4.21872795e+06 4.82835383e+07 | 6.39754174e+07 -4.21872795e+06 4.82835383e+07 31 -3.47838909e+08 -4.13195933e+07 3.24911091e+08 | -3.47838909e+08 -4.13195933e+07 3.24911091e+08 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sr, PBC = TTF (Configuration in file "config-Sr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 57194.5903358 2^p V(r_1,...,r_N) = 57194.5903358 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.11095813e+03 -4.85187254e+04 -4.97761900e+04 | 1.11095813e+03 -4.85187254e+04 -4.97761900e+04 1 8.83056074e+03 -1.62802464e+03 -1.07342242e+04 | 8.83056074e+03 -1.62802464e+03 -1.07342242e+04 2 3.01584201e+03 1.08898337e+03 7.39575377e+03 | 3.01584201e+03 1.08898337e+03 7.39575377e+03 3 -1.29573609e+04 4.90577667e+04 5.31146604e+04 | -1.29573609e+04 4.90577667e+04 5.31146604e+04 4 1.11095813e+03 -4.85187254e+04 -4.97761900e+04 | 1.11095813e+03 -4.85187254e+04 -4.97761900e+04 5 8.83056074e+03 -1.62802464e+03 -1.07342242e+04 | 8.83056074e+03 -1.62802464e+03 -1.07342242e+04 6 3.01584201e+03 1.08898337e+03 7.39575377e+03 | 3.01584201e+03 1.08898337e+03 7.39575377e+03 7 -1.29573609e+04 4.90577667e+04 5.31146604e+04 | -1.29573609e+04 4.90577667e+04 5.31146604e+04 8 1.11095813e+03 -4.85187254e+04 -4.97761900e+04 | 1.11095813e+03 -4.85187254e+04 -4.97761900e+04 9 8.83056074e+03 -1.62802464e+03 -1.07342242e+04 | 8.83056074e+03 -1.62802464e+03 -1.07342242e+04 10 3.01584201e+03 1.08898337e+03 7.39575377e+03 | 3.01584201e+03 1.08898337e+03 7.39575377e+03 11 -1.29573609e+04 4.90577667e+04 5.31146604e+04 | -1.29573609e+04 4.90577667e+04 5.31146604e+04 12 1.11095813e+03 -4.85187254e+04 -4.97761900e+04 | 1.11095813e+03 -4.85187254e+04 -4.97761900e+04 13 8.83056074e+03 -1.62802464e+03 -1.07342242e+04 | 8.83056074e+03 -1.62802464e+03 -1.07342242e+04 14 3.01584201e+03 1.08898337e+03 7.39575377e+03 | 3.01584201e+03 1.08898337e+03 7.39575377e+03 15 -1.29573609e+04 4.90577667e+04 5.31146604e+04 | -1.29573609e+04 4.90577667e+04 5.31146604e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sr, PBC = TFT (Configuration in file "config-Sr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 22200.3556014 2^p V(r_1,...,r_N) = 22200.3556014 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.51909407e+03 -4.03772028e+03 -8.09671816e+03 | 1.51909407e+03 -4.03772028e+03 -8.09671816e+03 1 -1.32828898e+03 3.21231810e+03 3.38137690e+03 | -1.32828898e+03 3.21231810e+03 3.38137690e+03 2 -5.94064112e+03 -6.52832437e+03 6.32522256e+03 | -5.94064112e+03 -6.52832437e+03 6.32522256e+03 3 5.74983604e+03 7.35372655e+03 -1.60988130e+03 | 5.74983604e+03 7.35372655e+03 -1.60988130e+03 4 1.51909407e+03 -4.03772028e+03 -8.09671816e+03 | 1.51909407e+03 -4.03772028e+03 -8.09671816e+03 5 -1.32828898e+03 3.21231810e+03 3.38137690e+03 | -1.32828898e+03 3.21231810e+03 3.38137690e+03 6 -5.94064112e+03 -6.52832437e+03 6.32522256e+03 | -5.94064112e+03 -6.52832437e+03 6.32522256e+03 7 5.74983604e+03 7.35372655e+03 -1.60988130e+03 | 5.74983604e+03 7.35372655e+03 -1.60988130e+03 8 1.51909407e+03 -4.03772028e+03 -8.09671816e+03 | 1.51909407e+03 -4.03772028e+03 -8.09671816e+03 9 -1.32828898e+03 3.21231810e+03 3.38137690e+03 | -1.32828898e+03 3.21231810e+03 3.38137690e+03 10 -5.94064112e+03 -6.52832437e+03 6.32522256e+03 | -5.94064112e+03 -6.52832437e+03 6.32522256e+03 11 5.74983604e+03 7.35372655e+03 -1.60988130e+03 | 5.74983604e+03 7.35372655e+03 -1.60988130e+03 12 1.51909407e+03 -4.03772028e+03 -8.09671816e+03 | 1.51909407e+03 -4.03772028e+03 -8.09671816e+03 13 -1.32828898e+03 3.21231810e+03 3.38137690e+03 | -1.32828898e+03 3.21231810e+03 3.38137690e+03 14 -5.94064112e+03 -6.52832437e+03 6.32522256e+03 | -5.94064112e+03 -6.52832437e+03 6.32522256e+03 15 5.74983604e+03 7.35372655e+03 -1.60988130e+03 | 5.74983604e+03 7.35372655e+03 -1.60988130e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sr, PBC = TFF (Configuration in file "config-Sr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2997.1785366 2^p V(r_1,...,r_N) = 2997.1785366 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.77587568e+03 -1.24215458e+03 -2.99739531e+03 | -1.77587568e+03 -1.24215458e+03 -2.99739531e+03 1 -3.11967209e+00 9.57639198e+02 -1.12144264e+03 | -3.11967209e+00 9.57639198e+02 -1.12144264e+03 2 2.22975258e+03 -1.56146214e+03 3.23470149e+03 | 2.22975258e+03 -1.56146214e+03 3.23470149e+03 3 -4.50757228e+02 1.84597752e+03 8.84136464e+02 | -4.50757228e+02 1.84597752e+03 8.84136464e+02 4 -1.77587568e+03 -1.24215458e+03 -2.99739531e+03 | -1.77587568e+03 -1.24215458e+03 -2.99739531e+03 5 -3.11967209e+00 9.57639198e+02 -1.12144264e+03 | -3.11967209e+00 9.57639198e+02 -1.12144264e+03 6 2.22975258e+03 -1.56146214e+03 3.23470149e+03 | 2.22975258e+03 -1.56146214e+03 3.23470149e+03 7 -4.50757228e+02 1.84597752e+03 8.84136464e+02 | -4.50757228e+02 1.84597752e+03 8.84136464e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sr, PBC = FTT (Configuration in file "config-Sr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 37274.6172292 2^p V(r_1,...,r_N) = 37274.6172292 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.13841182e+04 1.22754556e+04 2.09905775e+03 | -1.13841182e+04 1.22754556e+04 2.09905775e+03 1 6.02811290e+03 9.28437340e+03 -6.87755731e+03 | 6.02811290e+03 9.28437340e+03 -6.87755731e+03 2 1.21743788e+04 -5.92273155e+03 1.90539200e+04 | 1.21743788e+04 -5.92273155e+03 1.90539200e+04 3 -6.81837349e+03 -1.56370974e+04 -1.42754205e+04 | -6.81837349e+03 -1.56370974e+04 -1.42754205e+04 4 -1.13841182e+04 1.22754556e+04 2.09905775e+03 | -1.13841182e+04 1.22754556e+04 2.09905775e+03 5 6.02811290e+03 9.28437340e+03 -6.87755731e+03 | 6.02811290e+03 9.28437340e+03 -6.87755731e+03 6 1.21743788e+04 -5.92273155e+03 1.90539200e+04 | 1.21743788e+04 -5.92273155e+03 1.90539200e+04 7 -6.81837349e+03 -1.56370974e+04 -1.42754205e+04 | -6.81837349e+03 -1.56370974e+04 -1.42754205e+04 8 -1.13841182e+04 1.22754556e+04 2.09905775e+03 | -1.13841182e+04 1.22754556e+04 2.09905775e+03 9 6.02811290e+03 9.28437340e+03 -6.87755731e+03 | 6.02811290e+03 9.28437340e+03 -6.87755731e+03 10 1.21743788e+04 -5.92273155e+03 1.90539200e+04 | 1.21743788e+04 -5.92273155e+03 1.90539200e+04 11 -6.81837349e+03 -1.56370974e+04 -1.42754205e+04 | -6.81837349e+03 -1.56370974e+04 -1.42754205e+04 12 -1.13841182e+04 1.22754556e+04 2.09905775e+03 | -1.13841182e+04 1.22754556e+04 2.09905775e+03 13 6.02811290e+03 9.28437340e+03 -6.87755731e+03 | 6.02811290e+03 9.28437340e+03 -6.87755731e+03 14 1.21743788e+04 -5.92273155e+03 1.90539200e+04 | 1.21743788e+04 -5.92273155e+03 1.90539200e+04 15 -6.81837349e+03 -1.56370974e+04 -1.42754205e+04 | -6.81837349e+03 -1.56370974e+04 -1.42754205e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sr, PBC = FTF (Configuration in file "config-Sr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7662.88504486 2^p V(r_1,...,r_N) = 7662.88504486 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.73535278e+03 5.65051164e+03 -2.97192857e+03 | -9.73535278e+03 5.65051164e+03 -2.97192857e+03 1 9.73107186e+03 -5.16901722e+03 -2.62439294e+03 | 9.73107186e+03 -5.16901722e+03 -2.62439294e+03 2 2.38964129e+03 -1.68830689e+03 3.48975063e+03 | 2.38964129e+03 -1.68830689e+03 3.48975063e+03 3 -2.38536037e+03 1.20681247e+03 2.10657089e+03 | -2.38536037e+03 1.20681247e+03 2.10657089e+03 4 -9.73535278e+03 5.65051164e+03 -2.97192857e+03 | -9.73535278e+03 5.65051164e+03 -2.97192857e+03 5 9.73107186e+03 -5.16901722e+03 -2.62439294e+03 | 9.73107186e+03 -5.16901722e+03 -2.62439294e+03 6 2.38964129e+03 -1.68830689e+03 3.48975063e+03 | 2.38964129e+03 -1.68830689e+03 3.48975063e+03 7 -2.38536037e+03 1.20681247e+03 2.10657089e+03 | -2.38536037e+03 1.20681247e+03 2.10657089e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sr, PBC = FFT (Configuration in file "config-Sr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10498.5015601 2^p V(r_1,...,r_N) = 10498.5015601 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.47959118e+03 -1.82637661e+04 -1.78680264e+04 | -1.47959118e+03 -1.82637661e+04 -1.78680264e+04 1 2.01578196e+03 4.74008164e+03 -3.08585328e+03 | 2.01578196e+03 4.74008164e+03 -3.08585328e+03 2 2.69468500e+03 -4.84889039e+03 3.96548066e+03 | 2.69468500e+03 -4.84889039e+03 3.96548066e+03 3 -3.23087578e+03 1.83725748e+04 1.69883990e+04 | -3.23087578e+03 1.83725748e+04 1.69883990e+04 4 -1.47959118e+03 -1.82637661e+04 -1.78680264e+04 | -1.47959118e+03 -1.82637661e+04 -1.78680264e+04 5 2.01578196e+03 4.74008164e+03 -3.08585328e+03 | 2.01578196e+03 4.74008164e+03 -3.08585328e+03 6 2.69468500e+03 -4.84889039e+03 3.96548066e+03 | 2.69468500e+03 -4.84889039e+03 3.96548066e+03 7 -3.23087578e+03 1.83725748e+04 1.69883990e+04 | -3.23087578e+03 1.83725748e+04 1.69883990e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTT (Configuration in file "config-Ta-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 32921426215.9 2^p V(r_1,...,r_N) = 32921426215.9 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.81721400e+09 -6.58677786e+09 -5.51199902e+09 | -5.81721400e+09 -6.58677786e+09 -5.51199902e+09 1 2.23317118e+10 3.03001488e+10 -3.47433662e+10 | 2.23317118e+10 3.03001488e+10 -3.47433662e+10 2 1.25007180e+10 -1.16377383e+10 7.65667698e+08 | 1.25007180e+10 -1.16377383e+10 7.65667698e+08 3 -2.90152159e+10 -1.20756326e+10 3.94896976e+10 | -2.90152159e+10 -1.20756326e+10 3.94896976e+10 4 -5.81721400e+09 -6.58677786e+09 -5.51199902e+09 | -5.81721400e+09 -6.58677786e+09 -5.51199902e+09 5 2.23317118e+10 3.03001488e+10 -3.47433662e+10 | 2.23317118e+10 3.03001488e+10 -3.47433662e+10 6 1.25007180e+10 -1.16377383e+10 7.65667698e+08 | 1.25007180e+10 -1.16377383e+10 7.65667698e+08 7 -2.90152159e+10 -1.20756326e+10 3.94896976e+10 | -2.90152159e+10 -1.20756326e+10 3.94896976e+10 8 -5.81721400e+09 -6.58677786e+09 -5.51199902e+09 | -5.81721400e+09 -6.58677786e+09 -5.51199902e+09 9 2.23317118e+10 3.03001488e+10 -3.47433662e+10 | 2.23317118e+10 3.03001488e+10 -3.47433662e+10 10 1.25007180e+10 -1.16377383e+10 7.65667698e+08 | 1.25007180e+10 -1.16377383e+10 7.65667698e+08 11 -2.90152159e+10 -1.20756326e+10 3.94896976e+10 | -2.90152159e+10 -1.20756326e+10 3.94896976e+10 12 -5.81721400e+09 -6.58677786e+09 -5.51199902e+09 | -5.81721400e+09 -6.58677786e+09 -5.51199902e+09 13 2.23317118e+10 3.03001488e+10 -3.47433662e+10 | 2.23317118e+10 3.03001488e+10 -3.47433662e+10 14 1.25007180e+10 -1.16377383e+10 7.65667698e+08 | 1.25007180e+10 -1.16377383e+10 7.65667698e+08 15 -2.90152159e+10 -1.20756326e+10 3.94896976e+10 | -2.90152159e+10 -1.20756326e+10 3.94896976e+10 16 -5.81721400e+09 -6.58677786e+09 -5.51199902e+09 | -5.81721400e+09 -6.58677786e+09 -5.51199902e+09 17 2.23317118e+10 3.03001488e+10 -3.47433662e+10 | 2.23317118e+10 3.03001488e+10 -3.47433662e+10 18 1.25007180e+10 -1.16377383e+10 7.65667698e+08 | 1.25007180e+10 -1.16377383e+10 7.65667698e+08 19 -2.90152159e+10 -1.20756326e+10 3.94896976e+10 | -2.90152159e+10 -1.20756326e+10 3.94896976e+10 20 -5.81721400e+09 -6.58677786e+09 -5.51199902e+09 | -5.81721400e+09 -6.58677786e+09 -5.51199902e+09 21 2.23317118e+10 3.03001488e+10 -3.47433662e+10 | 2.23317118e+10 3.03001488e+10 -3.47433662e+10 22 1.25007180e+10 -1.16377383e+10 7.65667698e+08 | 1.25007180e+10 -1.16377383e+10 7.65667698e+08 23 -2.90152159e+10 -1.20756326e+10 3.94896976e+10 | -2.90152159e+10 -1.20756326e+10 3.94896976e+10 24 -5.81721400e+09 -6.58677786e+09 -5.51199902e+09 | -5.81721400e+09 -6.58677786e+09 -5.51199902e+09 25 2.23317118e+10 3.03001488e+10 -3.47433662e+10 | 2.23317118e+10 3.03001488e+10 -3.47433662e+10 26 1.25007180e+10 -1.16377383e+10 7.65667698e+08 | 1.25007180e+10 -1.16377383e+10 7.65667698e+08 27 -2.90152159e+10 -1.20756326e+10 3.94896976e+10 | -2.90152159e+10 -1.20756326e+10 3.94896976e+10 28 -5.81721400e+09 -6.58677786e+09 -5.51199902e+09 | -5.81721400e+09 -6.58677786e+09 -5.51199902e+09 29 2.23317118e+10 3.03001488e+10 -3.47433662e+10 | 2.23317118e+10 3.03001488e+10 -3.47433662e+10 30 1.25007180e+10 -1.16377383e+10 7.65667698e+08 | 1.25007180e+10 -1.16377383e+10 7.65667698e+08 31 -2.90152159e+10 -1.20756326e+10 3.94896976e+10 | -2.90152159e+10 -1.20756326e+10 3.94896976e+10 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTF (Configuration in file "config-Ta-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 112345.631506 2^p V(r_1,...,r_N) = 112345.631506 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.62201807e+04 2.10265959e+04 -3.25956866e+04 | -2.62201807e+04 2.10265959e+04 -3.25956866e+04 1 8.72993242e+03 -3.96168062e+04 -3.15681063e+04 | 8.72993242e+03 -3.96168062e+04 -3.15681063e+04 2 6.21818235e+03 -2.74127395e+03 4.49964966e+04 | 6.21818235e+03 -2.74127395e+03 4.49964966e+04 3 1.12720660e+04 2.13314842e+04 1.91672963e+04 | 1.12720660e+04 2.13314842e+04 1.91672963e+04 4 -2.62201807e+04 2.10265959e+04 -3.25956866e+04 | -2.62201807e+04 2.10265959e+04 -3.25956866e+04 5 8.72993242e+03 -3.96168062e+04 -3.15681063e+04 | 8.72993242e+03 -3.96168062e+04 -3.15681063e+04 6 6.21818235e+03 -2.74127395e+03 4.49964966e+04 | 6.21818235e+03 -2.74127395e+03 4.49964966e+04 7 1.12720660e+04 2.13314842e+04 1.91672963e+04 | 1.12720660e+04 2.13314842e+04 1.91672963e+04 8 -2.62201807e+04 2.10265959e+04 -3.25956866e+04 | -2.62201807e+04 2.10265959e+04 -3.25956866e+04 9 8.72993242e+03 -3.96168062e+04 -3.15681063e+04 | 8.72993242e+03 -3.96168062e+04 -3.15681063e+04 10 6.21818235e+03 -2.74127395e+03 4.49964966e+04 | 6.21818235e+03 -2.74127395e+03 4.49964966e+04 11 1.12720660e+04 2.13314842e+04 1.91672963e+04 | 1.12720660e+04 2.13314842e+04 1.91672963e+04 12 -2.62201807e+04 2.10265959e+04 -3.25956866e+04 | -2.62201807e+04 2.10265959e+04 -3.25956866e+04 13 8.72993242e+03 -3.96168062e+04 -3.15681063e+04 | 8.72993242e+03 -3.96168062e+04 -3.15681063e+04 14 6.21818235e+03 -2.74127395e+03 4.49964966e+04 | 6.21818235e+03 -2.74127395e+03 4.49964966e+04 15 1.12720660e+04 2.13314842e+04 1.91672963e+04 | 1.12720660e+04 2.13314842e+04 1.91672963e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFT (Configuration in file "config-Ta-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 63566.9319005 2^p V(r_1,...,r_N) = 63566.9319005 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.78747609e+03 -5.82708296e+03 -3.27163108e+04 | 5.78747609e+03 -5.82708296e+03 -3.27163108e+04 1 5.99720804e+03 7.09979675e+03 -5.95756898e+03 | 5.99720804e+03 7.09979675e+03 -5.95756898e+03 2 -5.34722136e+03 -7.66773798e+03 3.19910783e+04 | -5.34722136e+03 -7.66773798e+03 3.19910783e+04 3 -6.43746277e+03 6.39502418e+03 6.68280156e+03 | -6.43746277e+03 6.39502418e+03 6.68280156e+03 4 5.78747609e+03 -5.82708296e+03 -3.27163108e+04 | 5.78747609e+03 -5.82708296e+03 -3.27163108e+04 5 5.99720804e+03 7.09979675e+03 -5.95756898e+03 | 5.99720804e+03 7.09979675e+03 -5.95756898e+03 6 -5.34722136e+03 -7.66773798e+03 3.19910783e+04 | -5.34722136e+03 -7.66773798e+03 3.19910783e+04 7 -6.43746277e+03 6.39502418e+03 6.68280156e+03 | -6.43746277e+03 6.39502418e+03 6.68280156e+03 8 5.78747609e+03 -5.82708296e+03 -3.27163108e+04 | 5.78747609e+03 -5.82708296e+03 -3.27163108e+04 9 5.99720804e+03 7.09979675e+03 -5.95756898e+03 | 5.99720804e+03 7.09979675e+03 -5.95756898e+03 10 -5.34722136e+03 -7.66773798e+03 3.19910783e+04 | -5.34722136e+03 -7.66773798e+03 3.19910783e+04 11 -6.43746277e+03 6.39502418e+03 6.68280156e+03 | -6.43746277e+03 6.39502418e+03 6.68280156e+03 12 5.78747609e+03 -5.82708296e+03 -3.27163108e+04 | 5.78747609e+03 -5.82708296e+03 -3.27163108e+04 13 5.99720804e+03 7.09979675e+03 -5.95756898e+03 | 5.99720804e+03 7.09979675e+03 -5.95756898e+03 14 -5.34722136e+03 -7.66773798e+03 3.19910783e+04 | -5.34722136e+03 -7.66773798e+03 3.19910783e+04 15 -6.43746277e+03 6.39502418e+03 6.68280156e+03 | -6.43746277e+03 6.39502418e+03 6.68280156e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFF (Configuration in file "config-Ta-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16139.4612683 2^p V(r_1,...,r_N) = 16139.4612683 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.87151366e+03 -7.17078700e+03 -1.84380178e+04 | 7.87151366e+03 -7.17078700e+03 -1.84380178e+04 1 7.16755259e+03 7.16456676e+03 -7.92741190e+03 | 7.16755259e+03 7.16456676e+03 -7.92741190e+03 2 -1.41980555e+04 -7.76724645e+03 1.67829005e+04 | -1.41980555e+04 -7.76724645e+03 1.67829005e+04 3 -8.41010797e+02 7.77346669e+03 9.58252923e+03 | -8.41010797e+02 7.77346669e+03 9.58252923e+03 4 7.87151366e+03 -7.17078700e+03 -1.84380178e+04 | 7.87151366e+03 -7.17078700e+03 -1.84380178e+04 5 7.16755259e+03 7.16456676e+03 -7.92741190e+03 | 7.16755259e+03 7.16456676e+03 -7.92741190e+03 6 -1.41980555e+04 -7.76724645e+03 1.67829005e+04 | -1.41980555e+04 -7.76724645e+03 1.67829005e+04 7 -8.41010797e+02 7.77346669e+03 9.58252923e+03 | -8.41010797e+02 7.77346669e+03 9.58252923e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTT (Configuration in file "config-Ta-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 156080.696958 2^p V(r_1,...,r_N) = 156080.696958 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.82634398e+04 5.31771805e+04 -1.01498845e+05 | -6.82634398e+04 5.31771805e+04 -1.01498845e+05 1 2.78917481e+04 -8.31676952e+03 -1.89796322e+04 | 2.78917481e+04 -8.31676952e+03 -1.89796322e+04 2 6.71902063e+04 5.87142313e+03 5.84082118e+04 | 6.71902063e+04 5.87142313e+03 5.84082118e+04 3 -2.68185145e+04 -5.07318341e+04 6.20702651e+04 | -2.68185145e+04 -5.07318341e+04 6.20702651e+04 4 -6.82634398e+04 5.31771805e+04 -1.01498845e+05 | -6.82634398e+04 5.31771805e+04 -1.01498845e+05 5 2.78917481e+04 -8.31676952e+03 -1.89796322e+04 | 2.78917481e+04 -8.31676952e+03 -1.89796322e+04 6 6.71902063e+04 5.87142313e+03 5.84082118e+04 | 6.71902063e+04 5.87142313e+03 5.84082118e+04 7 -2.68185145e+04 -5.07318341e+04 6.20702651e+04 | -2.68185145e+04 -5.07318341e+04 6.20702651e+04 8 -6.82634398e+04 5.31771805e+04 -1.01498845e+05 | -6.82634398e+04 5.31771805e+04 -1.01498845e+05 9 2.78917481e+04 -8.31676952e+03 -1.89796322e+04 | 2.78917481e+04 -8.31676952e+03 -1.89796322e+04 10 6.71902063e+04 5.87142313e+03 5.84082118e+04 | 6.71902063e+04 5.87142313e+03 5.84082118e+04 11 -2.68185145e+04 -5.07318341e+04 6.20702651e+04 | -2.68185145e+04 -5.07318341e+04 6.20702651e+04 12 -6.82634398e+04 5.31771805e+04 -1.01498845e+05 | -6.82634398e+04 5.31771805e+04 -1.01498845e+05 13 2.78917481e+04 -8.31676952e+03 -1.89796322e+04 | 2.78917481e+04 -8.31676952e+03 -1.89796322e+04 14 6.71902063e+04 5.87142313e+03 5.84082118e+04 | 6.71902063e+04 5.87142313e+03 5.84082118e+04 15 -2.68185145e+04 -5.07318341e+04 6.20702651e+04 | -2.68185145e+04 -5.07318341e+04 6.20702651e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTF (Configuration in file "config-Ta-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 15081.2244443 2^p V(r_1,...,r_N) = 15081.2244443 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.28254885e+04 2.82046112e+03 -6.36503803e+03 | -1.28254885e+04 2.82046112e+03 -6.36503803e+03 1 1.38986856e+04 -5.76473572e+03 -8.12944778e+03 | 1.38986856e+04 -5.76473572e+03 -8.12944778e+03 2 8.55076584e+03 8.26950552e+03 9.69402406e+03 | 8.55076584e+03 8.26950552e+03 9.69402406e+03 3 -9.62396299e+03 -5.32523093e+03 4.80046176e+03 | -9.62396299e+03 -5.32523093e+03 4.80046176e+03 4 -1.28254885e+04 2.82046112e+03 -6.36503803e+03 | -1.28254885e+04 2.82046112e+03 -6.36503803e+03 5 1.38986856e+04 -5.76473572e+03 -8.12944778e+03 | 1.38986856e+04 -5.76473572e+03 -8.12944778e+03 6 8.55076584e+03 8.26950552e+03 9.69402406e+03 | 8.55076584e+03 8.26950552e+03 9.69402406e+03 7 -9.62396299e+03 -5.32523093e+03 4.80046176e+03 | -9.62396299e+03 -5.32523093e+03 4.80046176e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FFT (Configuration in file "config-Ta-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19908.7169256 2^p V(r_1,...,r_N) = 19908.7169256 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.68502001e+03 -1.25011874e+04 3.59036432e+03 | -7.68502001e+03 -1.25011874e+04 3.59036432e+03 1 1.94757613e+04 1.02631457e+04 -1.29544752e+04 | 1.94757613e+04 1.02631457e+04 -1.29544752e+04 2 7.20105984e+03 -8.81735754e+03 4.69032457e+03 | 7.20105984e+03 -8.81735754e+03 4.69032457e+03 3 -1.89918012e+04 1.10553993e+04 4.67378634e+03 | -1.89918012e+04 1.10553993e+04 4.67378634e+03 4 -7.68502001e+03 -1.25011874e+04 3.59036432e+03 | -7.68502001e+03 -1.25011874e+04 3.59036432e+03 5 1.94757613e+04 1.02631457e+04 -1.29544752e+04 | 1.94757613e+04 1.02631457e+04 -1.29544752e+04 6 7.20105984e+03 -8.81735754e+03 4.69032457e+03 | 7.20105984e+03 -8.81735754e+03 4.69032457e+03 7 -1.89918012e+04 1.10553993e+04 4.67378634e+03 | -1.89918012e+04 1.10553993e+04 4.67378634e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tb, PBC = TTT (Configuration in file "config-Tb-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2424050611.42 2^p V(r_1,...,r_N) = 2424050611.42 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.32781169e+07 -2.39297295e+08 -1.85189020e+08 | -7.32781169e+07 -2.39297295e+08 -1.85189020e+08 1 -1.52180504e+08 1.66813331e+09 -3.02312746e+09 | -1.52180504e+08 1.66813331e+09 -3.02312746e+09 2 8.33116515e+08 -1.71078368e+09 2.66827714e+09 | 8.33116515e+08 -1.71078368e+09 2.66827714e+09 3 -6.07657894e+08 2.81947668e+08 5.40039340e+08 | -6.07657894e+08 2.81947668e+08 5.40039340e+08 4 -7.32781169e+07 -2.39297295e+08 -1.85189020e+08 | -7.32781169e+07 -2.39297295e+08 -1.85189020e+08 5 -1.52180504e+08 1.66813331e+09 -3.02312746e+09 | -1.52180504e+08 1.66813331e+09 -3.02312746e+09 6 8.33116515e+08 -1.71078368e+09 2.66827714e+09 | 8.33116515e+08 -1.71078368e+09 2.66827714e+09 7 -6.07657894e+08 2.81947668e+08 5.40039340e+08 | -6.07657894e+08 2.81947668e+08 5.40039340e+08 8 -7.32781169e+07 -2.39297295e+08 -1.85189020e+08 | -7.32781169e+07 -2.39297295e+08 -1.85189020e+08 9 -1.52180504e+08 1.66813331e+09 -3.02312746e+09 | -1.52180504e+08 1.66813331e+09 -3.02312746e+09 10 8.33116515e+08 -1.71078368e+09 2.66827714e+09 | 8.33116515e+08 -1.71078368e+09 2.66827714e+09 11 -6.07657894e+08 2.81947668e+08 5.40039340e+08 | -6.07657894e+08 2.81947668e+08 5.40039340e+08 12 -7.32781169e+07 -2.39297295e+08 -1.85189020e+08 | -7.32781169e+07 -2.39297295e+08 -1.85189020e+08 13 -1.52180504e+08 1.66813331e+09 -3.02312746e+09 | -1.52180504e+08 1.66813331e+09 -3.02312746e+09 14 8.33116515e+08 -1.71078368e+09 2.66827714e+09 | 8.33116515e+08 -1.71078368e+09 2.66827714e+09 15 -6.07657894e+08 2.81947668e+08 5.40039340e+08 | -6.07657894e+08 2.81947668e+08 5.40039340e+08 16 -7.32781169e+07 -2.39297295e+08 -1.85189020e+08 | -7.32781169e+07 -2.39297295e+08 -1.85189020e+08 17 -1.52180504e+08 1.66813331e+09 -3.02312746e+09 | -1.52180504e+08 1.66813331e+09 -3.02312746e+09 18 8.33116515e+08 -1.71078368e+09 2.66827714e+09 | 8.33116515e+08 -1.71078368e+09 2.66827714e+09 19 -6.07657894e+08 2.81947668e+08 5.40039340e+08 | -6.07657894e+08 2.81947668e+08 5.40039340e+08 20 -7.32781169e+07 -2.39297295e+08 -1.85189020e+08 | -7.32781169e+07 -2.39297295e+08 -1.85189020e+08 21 -1.52180504e+08 1.66813331e+09 -3.02312746e+09 | -1.52180504e+08 1.66813331e+09 -3.02312746e+09 22 8.33116515e+08 -1.71078368e+09 2.66827714e+09 | 8.33116515e+08 -1.71078368e+09 2.66827714e+09 23 -6.07657894e+08 2.81947668e+08 5.40039340e+08 | -6.07657894e+08 2.81947668e+08 5.40039340e+08 24 -7.32781169e+07 -2.39297295e+08 -1.85189020e+08 | -7.32781169e+07 -2.39297295e+08 -1.85189020e+08 25 -1.52180504e+08 1.66813331e+09 -3.02312746e+09 | -1.52180504e+08 1.66813331e+09 -3.02312746e+09 26 8.33116515e+08 -1.71078368e+09 2.66827714e+09 | 8.33116515e+08 -1.71078368e+09 2.66827714e+09 27 -6.07657894e+08 2.81947668e+08 5.40039340e+08 | -6.07657894e+08 2.81947668e+08 5.40039340e+08 28 -7.32781169e+07 -2.39297295e+08 -1.85189020e+08 | -7.32781169e+07 -2.39297295e+08 -1.85189020e+08 29 -1.52180504e+08 1.66813331e+09 -3.02312746e+09 | -1.52180504e+08 1.66813331e+09 -3.02312746e+09 30 8.33116515e+08 -1.71078368e+09 2.66827714e+09 | 8.33116515e+08 -1.71078368e+09 2.66827714e+09 31 -6.07657894e+08 2.81947668e+08 5.40039340e+08 | -6.07657894e+08 2.81947668e+08 5.40039340e+08 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tb, PBC = TTF (Configuration in file "config-Tb-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 268766.893803 2^p V(r_1,...,r_N) = 268766.893803 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.64503536e+04 3.89768981e+04 -6.65558105e+04 | -2.64503536e+04 3.89768981e+04 -6.65558105e+04 1 -1.57470980e+04 3.57784386e+04 -1.21814488e+05 | -1.57470980e+04 3.57784386e+04 -1.21814488e+05 2 -3.23715508e+04 -1.03056219e+05 1.01212254e+05 | -3.23715508e+04 -1.03056219e+05 1.01212254e+05 3 7.45690024e+04 2.83008819e+04 8.71580449e+04 | 7.45690024e+04 2.83008819e+04 8.71580449e+04 4 -2.64503536e+04 3.89768981e+04 -6.65558105e+04 | -2.64503536e+04 3.89768981e+04 -6.65558105e+04 5 -1.57470980e+04 3.57784386e+04 -1.21814488e+05 | -1.57470980e+04 3.57784386e+04 -1.21814488e+05 6 -3.23715508e+04 -1.03056219e+05 1.01212254e+05 | -3.23715508e+04 -1.03056219e+05 1.01212254e+05 7 7.45690024e+04 2.83008819e+04 8.71580449e+04 | 7.45690024e+04 2.83008819e+04 8.71580449e+04 8 -2.64503536e+04 3.89768981e+04 -6.65558105e+04 | -2.64503536e+04 3.89768981e+04 -6.65558105e+04 9 -1.57470980e+04 3.57784386e+04 -1.21814488e+05 | -1.57470980e+04 3.57784386e+04 -1.21814488e+05 10 -3.23715508e+04 -1.03056219e+05 1.01212254e+05 | -3.23715508e+04 -1.03056219e+05 1.01212254e+05 11 7.45690024e+04 2.83008819e+04 8.71580449e+04 | 7.45690024e+04 2.83008819e+04 8.71580449e+04 12 -2.64503536e+04 3.89768981e+04 -6.65558105e+04 | -2.64503536e+04 3.89768981e+04 -6.65558105e+04 13 -1.57470980e+04 3.57784386e+04 -1.21814488e+05 | -1.57470980e+04 3.57784386e+04 -1.21814488e+05 14 -3.23715508e+04 -1.03056219e+05 1.01212254e+05 | -3.23715508e+04 -1.03056219e+05 1.01212254e+05 15 7.45690024e+04 2.83008819e+04 8.71580449e+04 | 7.45690024e+04 2.83008819e+04 8.71580449e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tb, PBC = TFT (Configuration in file "config-Tb-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 573013.921398 2^p V(r_1,...,r_N) = 573013.921398 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.34215941e+05 -5.17911564e+05 -1.65333570e+05 | 4.34215941e+05 -5.17911564e+05 -1.65333570e+05 1 -3.87371441e+05 5.33399764e+05 5.29870337e+04 | -3.87371441e+05 5.33399764e+05 5.29870337e+04 2 1.28583566e+04 -1.06668394e+05 3.25640947e+04 | 1.28583566e+04 -1.06668394e+05 3.25640947e+04 3 -5.97028574e+04 9.11801945e+04 7.97824420e+04 | -5.97028574e+04 9.11801945e+04 7.97824420e+04 4 4.34215941e+05 -5.17911564e+05 -1.65333570e+05 | 4.34215941e+05 -5.17911564e+05 -1.65333570e+05 5 -3.87371441e+05 5.33399764e+05 5.29870337e+04 | -3.87371441e+05 5.33399764e+05 5.29870337e+04 6 1.28583566e+04 -1.06668394e+05 3.25640947e+04 | 1.28583566e+04 -1.06668394e+05 3.25640947e+04 7 -5.97028574e+04 9.11801945e+04 7.97824420e+04 | -5.97028574e+04 9.11801945e+04 7.97824420e+04 8 4.34215941e+05 -5.17911564e+05 -1.65333570e+05 | 4.34215941e+05 -5.17911564e+05 -1.65333570e+05 9 -3.87371441e+05 5.33399764e+05 5.29870337e+04 | -3.87371441e+05 5.33399764e+05 5.29870337e+04 10 1.28583566e+04 -1.06668394e+05 3.25640947e+04 | 1.28583566e+04 -1.06668394e+05 3.25640947e+04 11 -5.97028574e+04 9.11801945e+04 7.97824420e+04 | -5.97028574e+04 9.11801945e+04 7.97824420e+04 12 4.34215941e+05 -5.17911564e+05 -1.65333570e+05 | 4.34215941e+05 -5.17911564e+05 -1.65333570e+05 13 -3.87371441e+05 5.33399764e+05 5.29870337e+04 | -3.87371441e+05 5.33399764e+05 5.29870337e+04 14 1.28583566e+04 -1.06668394e+05 3.25640947e+04 | 1.28583566e+04 -1.06668394e+05 3.25640947e+04 15 -5.97028574e+04 9.11801945e+04 7.97824420e+04 | -5.97028574e+04 9.11801945e+04 7.97824420e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tb, PBC = TFF (Configuration in file "config-Tb-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 105892.553314 2^p V(r_1,...,r_N) = 105892.553314 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.44877048e+04 -7.48753146e+04 -6.07137323e+04 | -1.44877048e+04 -7.48753146e+04 -6.07137323e+04 1 -3.88930537e+04 7.32871944e+04 -4.50650607e+04 | -3.88930537e+04 7.32871944e+04 -4.50650607e+04 2 1.13588843e+05 -8.37722712e+04 7.89757218e+04 | 1.13588843e+05 -8.37722712e+04 7.89757218e+04 3 -6.02080845e+04 8.53603914e+04 2.68030711e+04 | -6.02080845e+04 8.53603914e+04 2.68030711e+04 4 -1.44877048e+04 -7.48753146e+04 -6.07137323e+04 | -1.44877048e+04 -7.48753146e+04 -6.07137323e+04 5 -3.88930537e+04 7.32871944e+04 -4.50650607e+04 | -3.88930537e+04 7.32871944e+04 -4.50650607e+04 6 1.13588843e+05 -8.37722712e+04 7.89757218e+04 | 1.13588843e+05 -8.37722712e+04 7.89757218e+04 7 -6.02080845e+04 8.53603914e+04 2.68030711e+04 | -6.02080845e+04 8.53603914e+04 2.68030711e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tb, PBC = FTT (Configuration in file "config-Tb-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 423241.743006 2^p V(r_1,...,r_N) = 423241.743006 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.31222762e+05 3.60914563e+05 -2.64728385e+05 | -1.31222762e+05 3.60914563e+05 -2.64728385e+05 1 1.94386008e+05 -1.21442687e+05 -8.38285045e+04 | 1.94386008e+05 -1.21442687e+05 -8.38285045e+04 2 2.38635795e+04 3.94550841e+04 3.39489469e+04 | 2.38635795e+04 3.94550841e+04 3.39489469e+04 3 -8.70268255e+04 -2.78926960e+05 3.14607943e+05 | -8.70268255e+04 -2.78926960e+05 3.14607943e+05 4 -1.31222762e+05 3.60914563e+05 -2.64728385e+05 | -1.31222762e+05 3.60914563e+05 -2.64728385e+05 5 1.94386008e+05 -1.21442687e+05 -8.38285045e+04 | 1.94386008e+05 -1.21442687e+05 -8.38285045e+04 6 2.38635795e+04 3.94550841e+04 3.39489469e+04 | 2.38635795e+04 3.94550841e+04 3.39489469e+04 7 -8.70268255e+04 -2.78926960e+05 3.14607943e+05 | -8.70268255e+04 -2.78926960e+05 3.14607943e+05 8 -1.31222762e+05 3.60914563e+05 -2.64728385e+05 | -1.31222762e+05 3.60914563e+05 -2.64728385e+05 9 1.94386008e+05 -1.21442687e+05 -8.38285045e+04 | 1.94386008e+05 -1.21442687e+05 -8.38285045e+04 10 2.38635795e+04 3.94550841e+04 3.39489469e+04 | 2.38635795e+04 3.94550841e+04 3.39489469e+04 11 -8.70268255e+04 -2.78926960e+05 3.14607943e+05 | -8.70268255e+04 -2.78926960e+05 3.14607943e+05 12 -1.31222762e+05 3.60914563e+05 -2.64728385e+05 | -1.31222762e+05 3.60914563e+05 -2.64728385e+05 13 1.94386008e+05 -1.21442687e+05 -8.38285045e+04 | 1.94386008e+05 -1.21442687e+05 -8.38285045e+04 14 2.38635795e+04 3.94550841e+04 3.39489469e+04 | 2.38635795e+04 3.94550841e+04 3.39489469e+04 15 -8.70268255e+04 -2.78926960e+05 3.14607943e+05 | -8.70268255e+04 -2.78926960e+05 3.14607943e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tb, PBC = FTF (Configuration in file "config-Tb-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 128004.703827 2^p V(r_1,...,r_N) = 128004.703827 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.21159566e+04 3.87791551e+04 -5.68145464e+04 | -7.21159566e+04 3.87791551e+04 -5.68145464e+04 1 9.06400125e+04 -1.23716501e+05 -9.06765971e+04 | 9.06400125e+04 -1.23716501e+05 -9.06765971e+04 2 7.79416365e+04 2.27072978e+04 1.12477340e+05 | 7.79416365e+04 2.27072978e+04 1.12477340e+05 3 -9.64656924e+04 6.22300485e+04 3.50138034e+04 | -9.64656924e+04 6.22300485e+04 3.50138034e+04 4 -7.21159566e+04 3.87791551e+04 -5.68145464e+04 | -7.21159566e+04 3.87791551e+04 -5.68145464e+04 5 9.06400125e+04 -1.23716501e+05 -9.06765971e+04 | 9.06400125e+04 -1.23716501e+05 -9.06765971e+04 6 7.79416365e+04 2.27072978e+04 1.12477340e+05 | 7.79416365e+04 2.27072978e+04 1.12477340e+05 7 -9.64656924e+04 6.22300485e+04 3.50138034e+04 | -9.64656924e+04 6.22300485e+04 3.50138034e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tb, PBC = FFT (Configuration in file "config-Tb-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 51768.7390495 2^p V(r_1,...,r_N) = 51768.7390495 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.57970252e+04 -1.57845356e+04 -4.15476571e+04 | -7.57970252e+04 -1.57845356e+04 -4.15476571e+04 1 2.40108530e+04 2.96783487e+04 6.76948393e+03 | 2.40108530e+04 2.96783487e+04 6.76948393e+03 2 6.22738991e+04 -2.33166079e+04 3.28155885e+04 | 6.22738991e+04 -2.33166079e+04 3.28155885e+04 3 -1.04877268e+04 9.42279475e+03 1.96258466e+03 | -1.04877268e+04 9.42279475e+03 1.96258466e+03 4 -7.57970252e+04 -1.57845356e+04 -4.15476571e+04 | -7.57970252e+04 -1.57845356e+04 -4.15476571e+04 5 2.40108530e+04 2.96783487e+04 6.76948393e+03 | 2.40108530e+04 2.96783487e+04 6.76948393e+03 6 6.22738991e+04 -2.33166079e+04 3.28155885e+04 | 6.22738991e+04 -2.33166079e+04 3.28155885e+04 7 -1.04877268e+04 9.42279475e+03 1.96258466e+03 | -1.04877268e+04 9.42279475e+03 1.96258466e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tc, PBC = TTT (Configuration in file "config-Tc-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 32227553.1627 2^p V(r_1,...,r_N) = 32227553.1627 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.15084989e+07 -2.66969535e+07 2.25006594e+06 | -1.15084989e+07 -2.66969535e+07 2.25006594e+06 1 1.61474861e+07 2.15718096e+07 -1.55593206e+07 | 1.61474861e+07 2.15718096e+07 -1.55593206e+07 2 2.60668652e+06 -2.56644078e+06 4.56674824e+06 | 2.60668652e+06 -2.56644078e+06 4.56674824e+06 3 -7.24567368e+06 7.69158465e+06 8.74250643e+06 | -7.24567368e+06 7.69158465e+06 8.74250643e+06 4 -1.15084989e+07 -2.66969535e+07 2.25006594e+06 | -1.15084989e+07 -2.66969535e+07 2.25006594e+06 5 1.61474861e+07 2.15718096e+07 -1.55593206e+07 | 1.61474861e+07 2.15718096e+07 -1.55593206e+07 6 2.60668652e+06 -2.56644078e+06 4.56674824e+06 | 2.60668652e+06 -2.56644078e+06 4.56674824e+06 7 -7.24567368e+06 7.69158465e+06 8.74250643e+06 | -7.24567368e+06 7.69158465e+06 8.74250643e+06 8 -1.15084989e+07 -2.66969535e+07 2.25006594e+06 | -1.15084989e+07 -2.66969535e+07 2.25006594e+06 9 1.61474861e+07 2.15718096e+07 -1.55593206e+07 | 1.61474861e+07 2.15718096e+07 -1.55593206e+07 10 2.60668652e+06 -2.56644078e+06 4.56674824e+06 | 2.60668652e+06 -2.56644078e+06 4.56674824e+06 11 -7.24567368e+06 7.69158465e+06 8.74250643e+06 | -7.24567368e+06 7.69158465e+06 8.74250643e+06 12 -1.15084989e+07 -2.66969535e+07 2.25006594e+06 | -1.15084989e+07 -2.66969535e+07 2.25006594e+06 13 1.61474861e+07 2.15718096e+07 -1.55593206e+07 | 1.61474861e+07 2.15718096e+07 -1.55593206e+07 14 2.60668652e+06 -2.56644078e+06 4.56674824e+06 | 2.60668652e+06 -2.56644078e+06 4.56674824e+06 15 -7.24567368e+06 7.69158465e+06 8.74250643e+06 | -7.24567368e+06 7.69158465e+06 8.74250643e+06 16 -1.15084989e+07 -2.66969535e+07 2.25006594e+06 | -1.15084989e+07 -2.66969535e+07 2.25006594e+06 17 1.61474861e+07 2.15718096e+07 -1.55593206e+07 | 1.61474861e+07 2.15718096e+07 -1.55593206e+07 18 2.60668652e+06 -2.56644078e+06 4.56674824e+06 | 2.60668652e+06 -2.56644078e+06 4.56674824e+06 19 -7.24567368e+06 7.69158465e+06 8.74250643e+06 | -7.24567368e+06 7.69158465e+06 8.74250643e+06 20 -1.15084989e+07 -2.66969535e+07 2.25006594e+06 | -1.15084989e+07 -2.66969535e+07 2.25006594e+06 21 1.61474861e+07 2.15718096e+07 -1.55593206e+07 | 1.61474861e+07 2.15718096e+07 -1.55593206e+07 22 2.60668652e+06 -2.56644078e+06 4.56674824e+06 | 2.60668652e+06 -2.56644078e+06 4.56674824e+06 23 -7.24567368e+06 7.69158465e+06 8.74250643e+06 | -7.24567368e+06 7.69158465e+06 8.74250643e+06 24 -1.15084989e+07 -2.66969535e+07 2.25006594e+06 | -1.15084989e+07 -2.66969535e+07 2.25006594e+06 25 1.61474861e+07 2.15718096e+07 -1.55593206e+07 | 1.61474861e+07 2.15718096e+07 -1.55593206e+07 26 2.60668652e+06 -2.56644078e+06 4.56674824e+06 | 2.60668652e+06 -2.56644078e+06 4.56674824e+06 27 -7.24567368e+06 7.69158465e+06 8.74250643e+06 | -7.24567368e+06 7.69158465e+06 8.74250643e+06 28 -1.15084989e+07 -2.66969535e+07 2.25006594e+06 | -1.15084989e+07 -2.66969535e+07 2.25006594e+06 29 1.61474861e+07 2.15718096e+07 -1.55593206e+07 | 1.61474861e+07 2.15718096e+07 -1.55593206e+07 30 2.60668652e+06 -2.56644078e+06 4.56674824e+06 | 2.60668652e+06 -2.56644078e+06 4.56674824e+06 31 -7.24567368e+06 7.69158465e+06 8.74250643e+06 | -7.24567368e+06 7.69158465e+06 8.74250643e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tc, PBC = TTF (Configuration in file "config-Tc-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5203.42964456 2^p V(r_1,...,r_N) = 5203.42964456 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.89763486e+02 3.40705270e+02 -3.66011392e+02 | 5.89763486e+02 3.40705270e+02 -3.66011392e+02 1 -4.71500895e+02 -2.94091822e+02 -4.63396603e+02 | -4.71500895e+02 -2.94091822e+02 -4.63396603e+02 2 -2.41422639e+03 -2.06047465e+03 7.01374842e+02 | -2.41422639e+03 -2.06047465e+03 7.01374842e+02 3 2.29596380e+03 2.01386120e+03 1.28033152e+02 | 2.29596380e+03 2.01386120e+03 1.28033152e+02 4 5.89763486e+02 3.40705270e+02 -3.66011392e+02 | 5.89763486e+02 3.40705270e+02 -3.66011392e+02 5 -4.71500895e+02 -2.94091822e+02 -4.63396603e+02 | -4.71500895e+02 -2.94091822e+02 -4.63396603e+02 6 -2.41422639e+03 -2.06047465e+03 7.01374842e+02 | -2.41422639e+03 -2.06047465e+03 7.01374842e+02 7 2.29596380e+03 2.01386120e+03 1.28033152e+02 | 2.29596380e+03 2.01386120e+03 1.28033152e+02 8 5.89763486e+02 3.40705270e+02 -3.66011392e+02 | 5.89763486e+02 3.40705270e+02 -3.66011392e+02 9 -4.71500895e+02 -2.94091822e+02 -4.63396603e+02 | -4.71500895e+02 -2.94091822e+02 -4.63396603e+02 10 -2.41422639e+03 -2.06047465e+03 7.01374842e+02 | -2.41422639e+03 -2.06047465e+03 7.01374842e+02 11 2.29596380e+03 2.01386120e+03 1.28033152e+02 | 2.29596380e+03 2.01386120e+03 1.28033152e+02 12 5.89763486e+02 3.40705270e+02 -3.66011392e+02 | 5.89763486e+02 3.40705270e+02 -3.66011392e+02 13 -4.71500895e+02 -2.94091822e+02 -4.63396603e+02 | -4.71500895e+02 -2.94091822e+02 -4.63396603e+02 14 -2.41422639e+03 -2.06047465e+03 7.01374842e+02 | -2.41422639e+03 -2.06047465e+03 7.01374842e+02 15 2.29596380e+03 2.01386120e+03 1.28033152e+02 | 2.29596380e+03 2.01386120e+03 1.28033152e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tc, PBC = TFT (Configuration in file "config-Tc-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9372.58273317 2^p V(r_1,...,r_N) = 9372.58273317 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.91830511e+03 -3.17823938e+03 -4.59318431e+02 | -1.91830511e+03 -3.17823938e+03 -4.59318431e+02 1 -1.04112117e+03 2.25994199e+03 1.32370912e+03 | -1.04112117e+03 2.25994199e+03 1.32370912e+03 2 1.92893118e+03 -2.78005487e+03 -1.88428330e+03 | 1.92893118e+03 -2.78005487e+03 -1.88428330e+03 3 1.03049510e+03 3.69835226e+03 1.01989261e+03 | 1.03049510e+03 3.69835226e+03 1.01989261e+03 4 -1.91830511e+03 -3.17823938e+03 -4.59318431e+02 | -1.91830511e+03 -3.17823938e+03 -4.59318431e+02 5 -1.04112117e+03 2.25994199e+03 1.32370912e+03 | -1.04112117e+03 2.25994199e+03 1.32370912e+03 6 1.92893118e+03 -2.78005487e+03 -1.88428330e+03 | 1.92893118e+03 -2.78005487e+03 -1.88428330e+03 7 1.03049510e+03 3.69835226e+03 1.01989261e+03 | 1.03049510e+03 3.69835226e+03 1.01989261e+03 8 -1.91830511e+03 -3.17823938e+03 -4.59318431e+02 | -1.91830511e+03 -3.17823938e+03 -4.59318431e+02 9 -1.04112117e+03 2.25994199e+03 1.32370912e+03 | -1.04112117e+03 2.25994199e+03 1.32370912e+03 10 1.92893118e+03 -2.78005487e+03 -1.88428330e+03 | 1.92893118e+03 -2.78005487e+03 -1.88428330e+03 11 1.03049510e+03 3.69835226e+03 1.01989261e+03 | 1.03049510e+03 3.69835226e+03 1.01989261e+03 12 -1.91830511e+03 -3.17823938e+03 -4.59318431e+02 | -1.91830511e+03 -3.17823938e+03 -4.59318431e+02 13 -1.04112117e+03 2.25994199e+03 1.32370912e+03 | -1.04112117e+03 2.25994199e+03 1.32370912e+03 14 1.92893118e+03 -2.78005487e+03 -1.88428330e+03 | 1.92893118e+03 -2.78005487e+03 -1.88428330e+03 15 1.03049510e+03 3.69835226e+03 1.01989261e+03 | 1.03049510e+03 3.69835226e+03 1.01989261e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tc, PBC = TFF (Configuration in file "config-Tc-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2526.88295221 2^p V(r_1,...,r_N) = 2526.88295221 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.61509468e+03 -1.12641357e+03 -4.18430897e+03 | -2.61509468e+03 -1.12641357e+03 -4.18430897e+03 1 1.17376144e+03 9.42760815e+02 -1.25403265e+03 | 1.17376144e+03 9.42760815e+02 -1.25403265e+03 2 2.71055896e+03 -1.41406647e+03 3.80408000e+03 | 2.71055896e+03 -1.41406647e+03 3.80408000e+03 3 -1.26922572e+03 1.59771922e+03 1.63426162e+03 | -1.26922572e+03 1.59771922e+03 1.63426162e+03 4 -2.61509468e+03 -1.12641357e+03 -4.18430897e+03 | -2.61509468e+03 -1.12641357e+03 -4.18430897e+03 5 1.17376144e+03 9.42760815e+02 -1.25403265e+03 | 1.17376144e+03 9.42760815e+02 -1.25403265e+03 6 2.71055896e+03 -1.41406647e+03 3.80408000e+03 | 2.71055896e+03 -1.41406647e+03 3.80408000e+03 7 -1.26922572e+03 1.59771922e+03 1.63426162e+03 | -1.26922572e+03 1.59771922e+03 1.63426162e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tc, PBC = FTT (Configuration in file "config-Tc-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17467.6060324 2^p V(r_1,...,r_N) = 17467.6060324 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.64084193e+03 -1.45529179e+04 8.97577748e+03 | -5.64084193e+03 -1.45529179e+04 8.97577748e+03 1 8.77607682e+03 4.65343851e+03 1.61036642e+03 | 8.77607682e+03 4.65343851e+03 1.61036642e+03 2 1.33212711e+03 1.18710933e+03 -1.28128286e+03 | 1.33212711e+03 1.18710933e+03 -1.28128286e+03 3 -4.46736200e+03 8.71237008e+03 -9.30486103e+03 | -4.46736200e+03 8.71237008e+03 -9.30486103e+03 4 -5.64084193e+03 -1.45529179e+04 8.97577748e+03 | -5.64084193e+03 -1.45529179e+04 8.97577748e+03 5 8.77607682e+03 4.65343851e+03 1.61036642e+03 | 8.77607682e+03 4.65343851e+03 1.61036642e+03 6 1.33212711e+03 1.18710933e+03 -1.28128286e+03 | 1.33212711e+03 1.18710933e+03 -1.28128286e+03 7 -4.46736200e+03 8.71237008e+03 -9.30486103e+03 | -4.46736200e+03 8.71237008e+03 -9.30486103e+03 8 -5.64084193e+03 -1.45529179e+04 8.97577748e+03 | -5.64084193e+03 -1.45529179e+04 8.97577748e+03 9 8.77607682e+03 4.65343851e+03 1.61036642e+03 | 8.77607682e+03 4.65343851e+03 1.61036642e+03 10 1.33212711e+03 1.18710933e+03 -1.28128286e+03 | 1.33212711e+03 1.18710933e+03 -1.28128286e+03 11 -4.46736200e+03 8.71237008e+03 -9.30486103e+03 | -4.46736200e+03 8.71237008e+03 -9.30486103e+03 12 -5.64084193e+03 -1.45529179e+04 8.97577748e+03 | -5.64084193e+03 -1.45529179e+04 8.97577748e+03 13 8.77607682e+03 4.65343851e+03 1.61036642e+03 | 8.77607682e+03 4.65343851e+03 1.61036642e+03 14 1.33212711e+03 1.18710933e+03 -1.28128286e+03 | 1.33212711e+03 1.18710933e+03 -1.28128286e+03 15 -4.46736200e+03 8.71237008e+03 -9.30486103e+03 | -4.46736200e+03 8.71237008e+03 -9.30486103e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tc, PBC = FTF (Configuration in file "config-Tc-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14695.2597799 2^p V(r_1,...,r_N) = 14695.2597799 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.69017540e+04 2.59493681e+03 -1.66978453e+04 | -1.69017540e+04 2.59493681e+03 -1.66978453e+04 1 2.83780507e+03 -7.43711103e+02 -3.14031480e+03 | 2.83780507e+03 -7.43711103e+02 -3.14031480e+03 2 2.83834711e+04 1.55471091e+04 1.00673192e+04 | 2.83834711e+04 1.55471091e+04 1.00673192e+04 3 -1.43195221e+04 -1.73983348e+04 9.77084089e+03 | -1.43195221e+04 -1.73983348e+04 9.77084089e+03 4 -1.69017540e+04 2.59493681e+03 -1.66978453e+04 | -1.69017540e+04 2.59493681e+03 -1.66978453e+04 5 2.83780507e+03 -7.43711103e+02 -3.14031480e+03 | 2.83780507e+03 -7.43711103e+02 -3.14031480e+03 6 2.83834711e+04 1.55471091e+04 1.00673192e+04 | 2.83834711e+04 1.55471091e+04 1.00673192e+04 7 -1.43195221e+04 -1.73983348e+04 9.77084089e+03 | -1.43195221e+04 -1.73983348e+04 9.77084089e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tc, PBC = FFT (Configuration in file "config-Tc-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13156.8539746 2^p V(r_1,...,r_N) = 13156.8539746 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.85059735e+03 -6.08949707e+03 8.51656819e+03 | -8.85059735e+03 -6.08949707e+03 8.51656819e+03 1 6.06908670e+03 4.61978964e+03 -4.25517414e+03 | 6.06908670e+03 4.61978964e+03 -4.25517414e+03 2 1.74793482e+04 -1.21227747e+04 -6.21644011e+03 | 1.74793482e+04 -1.21227747e+04 -6.21644011e+03 3 -1.46978376e+04 1.35924821e+04 1.95504606e+03 | -1.46978376e+04 1.35924821e+04 1.95504606e+03 4 -8.85059735e+03 -6.08949707e+03 8.51656819e+03 | -8.85059735e+03 -6.08949707e+03 8.51656819e+03 5 6.06908670e+03 4.61978964e+03 -4.25517414e+03 | 6.06908670e+03 4.61978964e+03 -4.25517414e+03 6 1.74793482e+04 -1.21227747e+04 -6.21644011e+03 | 1.74793482e+04 -1.21227747e+04 -6.21644011e+03 7 -1.46978376e+04 1.35924821e+04 1.95504606e+03 | -1.46978376e+04 1.35924821e+04 1.95504606e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TTT (Configuration in file "config-Te-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 103727105.657 2^p V(r_1,...,r_N) = 103727105.657 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.08774393e+06 -6.86062343e+07 -5.71878840e+07 | 5.08774393e+06 -6.86062343e+07 -5.71878840e+07 1 1.26325254e+07 1.57877735e+07 -5.77471590e+07 | 1.26325254e+07 1.57877735e+07 -5.77471590e+07 2 2.29372204e+07 -2.06717943e+07 5.96571152e+07 | 2.29372204e+07 -2.06717943e+07 5.96571152e+07 3 -4.06574897e+07 7.34902552e+07 5.52779279e+07 | -4.06574897e+07 7.34902552e+07 5.52779279e+07 4 5.08774393e+06 -6.86062343e+07 -5.71878840e+07 | 5.08774393e+06 -6.86062343e+07 -5.71878840e+07 5 1.26325254e+07 1.57877735e+07 -5.77471590e+07 | 1.26325254e+07 1.57877735e+07 -5.77471590e+07 6 2.29372204e+07 -2.06717943e+07 5.96571152e+07 | 2.29372204e+07 -2.06717943e+07 5.96571152e+07 7 -4.06574897e+07 7.34902552e+07 5.52779279e+07 | -4.06574897e+07 7.34902552e+07 5.52779279e+07 8 5.08774393e+06 -6.86062343e+07 -5.71878840e+07 | 5.08774393e+06 -6.86062343e+07 -5.71878840e+07 9 1.26325254e+07 1.57877735e+07 -5.77471590e+07 | 1.26325254e+07 1.57877735e+07 -5.77471590e+07 10 2.29372204e+07 -2.06717943e+07 5.96571152e+07 | 2.29372204e+07 -2.06717943e+07 5.96571152e+07 11 -4.06574897e+07 7.34902552e+07 5.52779279e+07 | -4.06574897e+07 7.34902552e+07 5.52779279e+07 12 5.08774393e+06 -6.86062343e+07 -5.71878840e+07 | 5.08774393e+06 -6.86062343e+07 -5.71878840e+07 13 1.26325254e+07 1.57877735e+07 -5.77471590e+07 | 1.26325254e+07 1.57877735e+07 -5.77471590e+07 14 2.29372204e+07 -2.06717943e+07 5.96571152e+07 | 2.29372204e+07 -2.06717943e+07 5.96571152e+07 15 -4.06574897e+07 7.34902552e+07 5.52779279e+07 | -4.06574897e+07 7.34902552e+07 5.52779279e+07 16 5.08774393e+06 -6.86062343e+07 -5.71878840e+07 | 5.08774393e+06 -6.86062343e+07 -5.71878840e+07 17 1.26325254e+07 1.57877735e+07 -5.77471590e+07 | 1.26325254e+07 1.57877735e+07 -5.77471590e+07 18 2.29372204e+07 -2.06717943e+07 5.96571152e+07 | 2.29372204e+07 -2.06717943e+07 5.96571152e+07 19 -4.06574897e+07 7.34902552e+07 5.52779279e+07 | -4.06574897e+07 7.34902552e+07 5.52779279e+07 20 5.08774393e+06 -6.86062343e+07 -5.71878840e+07 | 5.08774393e+06 -6.86062343e+07 -5.71878840e+07 21 1.26325254e+07 1.57877735e+07 -5.77471590e+07 | 1.26325254e+07 1.57877735e+07 -5.77471590e+07 22 2.29372204e+07 -2.06717943e+07 5.96571152e+07 | 2.29372204e+07 -2.06717943e+07 5.96571152e+07 23 -4.06574897e+07 7.34902552e+07 5.52779279e+07 | -4.06574897e+07 7.34902552e+07 5.52779279e+07 24 5.08774393e+06 -6.86062343e+07 -5.71878840e+07 | 5.08774393e+06 -6.86062343e+07 -5.71878840e+07 25 1.26325254e+07 1.57877735e+07 -5.77471590e+07 | 1.26325254e+07 1.57877735e+07 -5.77471590e+07 26 2.29372204e+07 -2.06717943e+07 5.96571152e+07 | 2.29372204e+07 -2.06717943e+07 5.96571152e+07 27 -4.06574897e+07 7.34902552e+07 5.52779279e+07 | -4.06574897e+07 7.34902552e+07 5.52779279e+07 28 5.08774393e+06 -6.86062343e+07 -5.71878840e+07 | 5.08774393e+06 -6.86062343e+07 -5.71878840e+07 29 1.26325254e+07 1.57877735e+07 -5.77471590e+07 | 1.26325254e+07 1.57877735e+07 -5.77471590e+07 30 2.29372204e+07 -2.06717943e+07 5.96571152e+07 | 2.29372204e+07 -2.06717943e+07 5.96571152e+07 31 -4.06574897e+07 7.34902552e+07 5.52779279e+07 | -4.06574897e+07 7.34902552e+07 5.52779279e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TTF (Configuration in file "config-Te-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11424.8634925 2^p V(r_1,...,r_N) = 11424.8634925 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.05293872e+02 -3.67703671e+03 -6.62448480e+03 | -8.05293872e+02 -3.67703671e+03 -6.62448480e+03 1 4.69152819e+02 -2.32813607e+03 -4.59710418e+03 | 4.69152819e+02 -2.32813607e+03 -4.59710418e+03 2 1.96660050e+03 3.58561438e+03 5.38483363e+03 | 1.96660050e+03 3.58561438e+03 5.38483363e+03 3 -1.63045945e+03 2.41955841e+03 5.83675536e+03 | -1.63045945e+03 2.41955841e+03 5.83675536e+03 4 -8.05293872e+02 -3.67703671e+03 -6.62448480e+03 | -8.05293872e+02 -3.67703671e+03 -6.62448480e+03 5 4.69152819e+02 -2.32813607e+03 -4.59710418e+03 | 4.69152819e+02 -2.32813607e+03 -4.59710418e+03 6 1.96660050e+03 3.58561438e+03 5.38483363e+03 | 1.96660050e+03 3.58561438e+03 5.38483363e+03 7 -1.63045945e+03 2.41955841e+03 5.83675536e+03 | -1.63045945e+03 2.41955841e+03 5.83675536e+03 8 -8.05293872e+02 -3.67703671e+03 -6.62448480e+03 | -8.05293872e+02 -3.67703671e+03 -6.62448480e+03 9 4.69152819e+02 -2.32813607e+03 -4.59710418e+03 | 4.69152819e+02 -2.32813607e+03 -4.59710418e+03 10 1.96660050e+03 3.58561438e+03 5.38483363e+03 | 1.96660050e+03 3.58561438e+03 5.38483363e+03 11 -1.63045945e+03 2.41955841e+03 5.83675536e+03 | -1.63045945e+03 2.41955841e+03 5.83675536e+03 12 -8.05293872e+02 -3.67703671e+03 -6.62448480e+03 | -8.05293872e+02 -3.67703671e+03 -6.62448480e+03 13 4.69152819e+02 -2.32813607e+03 -4.59710418e+03 | 4.69152819e+02 -2.32813607e+03 -4.59710418e+03 14 1.96660050e+03 3.58561438e+03 5.38483363e+03 | 1.96660050e+03 3.58561438e+03 5.38483363e+03 15 -1.63045945e+03 2.41955841e+03 5.83675536e+03 | -1.63045945e+03 2.41955841e+03 5.83675536e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TFT (Configuration in file "config-Te-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9352.28580622 2^p V(r_1,...,r_N) = 9352.28580622 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.71067928e+03 -5.21477826e+02 -4.49070686e+03 | -4.71067928e+03 -5.21477826e+02 -4.49070686e+03 1 3.63289905e+03 1.16697151e+03 -3.86474500e+03 | 3.63289905e+03 1.16697151e+03 -3.86474500e+03 2 5.43176618e+03 -3.30895680e+03 4.80148968e+03 | 5.43176618e+03 -3.30895680e+03 4.80148968e+03 3 -4.35398594e+03 2.66346311e+03 3.55396218e+03 | -4.35398594e+03 2.66346311e+03 3.55396218e+03 4 -4.71067928e+03 -5.21477826e+02 -4.49070686e+03 | -4.71067928e+03 -5.21477826e+02 -4.49070686e+03 5 3.63289905e+03 1.16697151e+03 -3.86474500e+03 | 3.63289905e+03 1.16697151e+03 -3.86474500e+03 6 5.43176618e+03 -3.30895680e+03 4.80148968e+03 | 5.43176618e+03 -3.30895680e+03 4.80148968e+03 7 -4.35398594e+03 2.66346311e+03 3.55396218e+03 | -4.35398594e+03 2.66346311e+03 3.55396218e+03 8 -4.71067928e+03 -5.21477826e+02 -4.49070686e+03 | -4.71067928e+03 -5.21477826e+02 -4.49070686e+03 9 3.63289905e+03 1.16697151e+03 -3.86474500e+03 | 3.63289905e+03 1.16697151e+03 -3.86474500e+03 10 5.43176618e+03 -3.30895680e+03 4.80148968e+03 | 5.43176618e+03 -3.30895680e+03 4.80148968e+03 11 -4.35398594e+03 2.66346311e+03 3.55396218e+03 | -4.35398594e+03 2.66346311e+03 3.55396218e+03 12 -4.71067928e+03 -5.21477826e+02 -4.49070686e+03 | -4.71067928e+03 -5.21477826e+02 -4.49070686e+03 13 3.63289905e+03 1.16697151e+03 -3.86474500e+03 | 3.63289905e+03 1.16697151e+03 -3.86474500e+03 14 5.43176618e+03 -3.30895680e+03 4.80148968e+03 | 5.43176618e+03 -3.30895680e+03 4.80148968e+03 15 -4.35398594e+03 2.66346311e+03 3.55396218e+03 | -4.35398594e+03 2.66346311e+03 3.55396218e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TFF (Configuration in file "config-Te-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1659.73785842 2^p V(r_1,...,r_N) = 1659.73785842 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.42340954e+03 -1.06025457e+03 -1.55184109e+03 | 1.42340954e+03 -1.06025457e+03 -1.55184109e+03 1 -5.52308888e+02 1.15766539e+03 -4.80973918e+02 | -5.52308888e+02 1.15766539e+03 -4.80973918e+02 2 -1.32632478e+03 -1.78320818e+03 1.37943626e+03 | -1.32632478e+03 -1.78320818e+03 1.37943626e+03 3 4.55224120e+02 1.68579735e+03 6.53378743e+02 | 4.55224120e+02 1.68579735e+03 6.53378743e+02 4 1.42340954e+03 -1.06025457e+03 -1.55184109e+03 | 1.42340954e+03 -1.06025457e+03 -1.55184109e+03 5 -5.52308888e+02 1.15766539e+03 -4.80973918e+02 | -5.52308888e+02 1.15766539e+03 -4.80973918e+02 6 -1.32632478e+03 -1.78320818e+03 1.37943626e+03 | -1.32632478e+03 -1.78320818e+03 1.37943626e+03 7 4.55224120e+02 1.68579735e+03 6.53378743e+02 | 4.55224120e+02 1.68579735e+03 6.53378743e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FTT (Configuration in file "config-Te-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12143.035255 2^p V(r_1,...,r_N) = 12143.035255 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.95880928e+03 3.31878997e+03 -6.09766943e+02 | -4.95880928e+03 3.31878997e+03 -6.09766943e+02 1 5.60271626e+03 -7.07565019e+03 -2.90646911e+03 | 5.60271626e+03 -7.07565019e+03 -2.90646911e+03 2 3.62371383e+03 6.12452166e+03 6.24409732e+03 | 3.62371383e+03 6.12452166e+03 6.24409732e+03 3 -4.26762082e+03 -2.36766143e+03 -2.72786127e+03 | -4.26762082e+03 -2.36766143e+03 -2.72786127e+03 4 -4.95880928e+03 3.31878997e+03 -6.09766943e+02 | -4.95880928e+03 3.31878997e+03 -6.09766943e+02 5 5.60271626e+03 -7.07565019e+03 -2.90646911e+03 | 5.60271626e+03 -7.07565019e+03 -2.90646911e+03 6 3.62371383e+03 6.12452166e+03 6.24409732e+03 | 3.62371383e+03 6.12452166e+03 6.24409732e+03 7 -4.26762082e+03 -2.36766143e+03 -2.72786127e+03 | -4.26762082e+03 -2.36766143e+03 -2.72786127e+03 8 -4.95880928e+03 3.31878997e+03 -6.09766943e+02 | -4.95880928e+03 3.31878997e+03 -6.09766943e+02 9 5.60271626e+03 -7.07565019e+03 -2.90646911e+03 | 5.60271626e+03 -7.07565019e+03 -2.90646911e+03 10 3.62371383e+03 6.12452166e+03 6.24409732e+03 | 3.62371383e+03 6.12452166e+03 6.24409732e+03 11 -4.26762082e+03 -2.36766143e+03 -2.72786127e+03 | -4.26762082e+03 -2.36766143e+03 -2.72786127e+03 12 -4.95880928e+03 3.31878997e+03 -6.09766943e+02 | -4.95880928e+03 3.31878997e+03 -6.09766943e+02 13 5.60271626e+03 -7.07565019e+03 -2.90646911e+03 | 5.60271626e+03 -7.07565019e+03 -2.90646911e+03 14 3.62371383e+03 6.12452166e+03 6.24409732e+03 | 3.62371383e+03 6.12452166e+03 6.24409732e+03 15 -4.26762082e+03 -2.36766143e+03 -2.72786127e+03 | -4.26762082e+03 -2.36766143e+03 -2.72786127e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FTF (Configuration in file "config-Te-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3043.81301331 2^p V(r_1,...,r_N) = 3043.81301331 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.11053244e+03 -9.36106204e+02 -1.77527523e+03 | -3.11053244e+03 -9.36106204e+02 -1.77527523e+03 1 2.01383844e+03 -5.65960912e+01 -2.46851346e+03 | 2.01383844e+03 -5.65960912e+01 -2.46851346e+03 2 3.21978158e+03 2.29041994e+03 3.07654012e+03 | 3.21978158e+03 2.29041994e+03 3.07654012e+03 3 -2.12308757e+03 -1.29771765e+03 1.16724856e+03 | -2.12308757e+03 -1.29771765e+03 1.16724856e+03 4 -3.11053244e+03 -9.36106204e+02 -1.77527523e+03 | -3.11053244e+03 -9.36106204e+02 -1.77527523e+03 5 2.01383844e+03 -5.65960912e+01 -2.46851346e+03 | 2.01383844e+03 -5.65960912e+01 -2.46851346e+03 6 3.21978158e+03 2.29041994e+03 3.07654012e+03 | 3.21978158e+03 2.29041994e+03 3.07654012e+03 7 -2.12308757e+03 -1.29771765e+03 1.16724856e+03 | -2.12308757e+03 -1.29771765e+03 1.16724856e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FFT (Configuration in file "config-Te-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1432.0990085 2^p V(r_1,...,r_N) = 1432.0990085 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.94316556e+03 -8.39200299e+02 1.47935869e+03 | -1.94316556e+03 -8.39200299e+02 1.47935869e+03 1 9.09149000e+02 8.85047685e+02 1.11545958e+03 | 9.09149000e+02 8.85047685e+02 1.11545958e+03 2 2.11948141e+03 -6.94145493e+02 -1.56218836e+03 | 2.11948141e+03 -6.94145493e+02 -1.56218836e+03 3 -1.08546485e+03 6.48298107e+02 -1.03262991e+03 | -1.08546485e+03 6.48298107e+02 -1.03262991e+03 4 -1.94316556e+03 -8.39200299e+02 1.47935869e+03 | -1.94316556e+03 -8.39200299e+02 1.47935869e+03 5 9.09149000e+02 8.85047685e+02 1.11545958e+03 | 9.09149000e+02 8.85047685e+02 1.11545958e+03 6 2.11948141e+03 -6.94145493e+02 -1.56218836e+03 | 2.11948141e+03 -6.94145493e+02 -1.56218836e+03 7 -1.08546485e+03 6.48298107e+02 -1.03262991e+03 | -1.08546485e+03 6.48298107e+02 -1.03262991e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Th, PBC = TTT (Configuration in file "config-Th-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1113211467.46 2^p V(r_1,...,r_N) = 1113211467.46 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.00673813e+09 -1.22470605e+09 -1.11846272e+08 | -1.00673813e+09 -1.22470605e+09 -1.11846272e+08 1 1.02060111e+09 1.22598126e+09 4.73203131e+07 | 1.02060111e+09 1.22598126e+09 4.73203131e+07 2 5.89589008e+07 -6.55271651e+07 2.35293006e+06 | 5.89589008e+07 -6.55271651e+07 2.35293006e+06 3 -7.28218821e+07 6.42519562e+07 6.21730288e+07 | -7.28218821e+07 6.42519562e+07 6.21730288e+07 4 -1.00673813e+09 -1.22470605e+09 -1.11846272e+08 | -1.00673813e+09 -1.22470605e+09 -1.11846272e+08 5 1.02060111e+09 1.22598126e+09 4.73203131e+07 | 1.02060111e+09 1.22598126e+09 4.73203131e+07 6 5.89589008e+07 -6.55271651e+07 2.35293006e+06 | 5.89589008e+07 -6.55271651e+07 2.35293006e+06 7 -7.28218821e+07 6.42519562e+07 6.21730288e+07 | -7.28218821e+07 6.42519562e+07 6.21730288e+07 8 -1.00673813e+09 -1.22470605e+09 -1.11846272e+08 | -1.00673813e+09 -1.22470605e+09 -1.11846272e+08 9 1.02060111e+09 1.22598126e+09 4.73203131e+07 | 1.02060111e+09 1.22598126e+09 4.73203131e+07 10 5.89589008e+07 -6.55271651e+07 2.35293006e+06 | 5.89589008e+07 -6.55271651e+07 2.35293006e+06 11 -7.28218821e+07 6.42519562e+07 6.21730288e+07 | -7.28218821e+07 6.42519562e+07 6.21730288e+07 12 -1.00673813e+09 -1.22470605e+09 -1.11846272e+08 | -1.00673813e+09 -1.22470605e+09 -1.11846272e+08 13 1.02060111e+09 1.22598126e+09 4.73203131e+07 | 1.02060111e+09 1.22598126e+09 4.73203131e+07 14 5.89589008e+07 -6.55271651e+07 2.35293006e+06 | 5.89589008e+07 -6.55271651e+07 2.35293006e+06 15 -7.28218821e+07 6.42519562e+07 6.21730288e+07 | -7.28218821e+07 6.42519562e+07 6.21730288e+07 16 -1.00673813e+09 -1.22470605e+09 -1.11846272e+08 | -1.00673813e+09 -1.22470605e+09 -1.11846272e+08 17 1.02060111e+09 1.22598126e+09 4.73203131e+07 | 1.02060111e+09 1.22598126e+09 4.73203131e+07 18 5.89589008e+07 -6.55271651e+07 2.35293006e+06 | 5.89589008e+07 -6.55271651e+07 2.35293006e+06 19 -7.28218821e+07 6.42519562e+07 6.21730288e+07 | -7.28218821e+07 6.42519562e+07 6.21730288e+07 20 -1.00673813e+09 -1.22470605e+09 -1.11846272e+08 | -1.00673813e+09 -1.22470605e+09 -1.11846272e+08 21 1.02060111e+09 1.22598126e+09 4.73203131e+07 | 1.02060111e+09 1.22598126e+09 4.73203131e+07 22 5.89589008e+07 -6.55271651e+07 2.35293006e+06 | 5.89589008e+07 -6.55271651e+07 2.35293006e+06 23 -7.28218821e+07 6.42519562e+07 6.21730288e+07 | -7.28218821e+07 6.42519562e+07 6.21730288e+07 24 -1.00673813e+09 -1.22470605e+09 -1.11846272e+08 | -1.00673813e+09 -1.22470605e+09 -1.11846272e+08 25 1.02060111e+09 1.22598126e+09 4.73203131e+07 | 1.02060111e+09 1.22598126e+09 4.73203131e+07 26 5.89589008e+07 -6.55271651e+07 2.35293006e+06 | 5.89589008e+07 -6.55271651e+07 2.35293006e+06 27 -7.28218821e+07 6.42519562e+07 6.21730288e+07 | -7.28218821e+07 6.42519562e+07 6.21730288e+07 28 -1.00673813e+09 -1.22470605e+09 -1.11846272e+08 | -1.00673813e+09 -1.22470605e+09 -1.11846272e+08 29 1.02060111e+09 1.22598126e+09 4.73203131e+07 | 1.02060111e+09 1.22598126e+09 4.73203131e+07 30 5.89589008e+07 -6.55271651e+07 2.35293006e+06 | 5.89589008e+07 -6.55271651e+07 2.35293006e+06 31 -7.28218821e+07 6.42519562e+07 6.21730288e+07 | -7.28218821e+07 6.42519562e+07 6.21730288e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Th, PBC = TTF (Configuration in file "config-Th-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1457466.15569 2^p V(r_1,...,r_N) = 1457466.15569 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.83226402e+05 -6.00582782e+05 -4.55436878e+05 | -9.83226402e+05 -6.00582782e+05 -4.55436878e+05 1 6.59587981e+05 9.02247976e+05 -5.24002784e+05 | 6.59587981e+05 9.02247976e+05 -5.24002784e+05 2 4.63430726e+05 -3.78756983e+05 8.37477541e+05 | 4.63430726e+05 -3.78756983e+05 8.37477541e+05 3 -1.39792305e+05 7.70917893e+04 1.41962121e+05 | -1.39792305e+05 7.70917893e+04 1.41962121e+05 4 -9.83226402e+05 -6.00582782e+05 -4.55436878e+05 | -9.83226402e+05 -6.00582782e+05 -4.55436878e+05 5 6.59587981e+05 9.02247976e+05 -5.24002784e+05 | 6.59587981e+05 9.02247976e+05 -5.24002784e+05 6 4.63430726e+05 -3.78756983e+05 8.37477541e+05 | 4.63430726e+05 -3.78756983e+05 8.37477541e+05 7 -1.39792305e+05 7.70917893e+04 1.41962121e+05 | -1.39792305e+05 7.70917893e+04 1.41962121e+05 8 -9.83226402e+05 -6.00582782e+05 -4.55436878e+05 | -9.83226402e+05 -6.00582782e+05 -4.55436878e+05 9 6.59587981e+05 9.02247976e+05 -5.24002784e+05 | 6.59587981e+05 9.02247976e+05 -5.24002784e+05 10 4.63430726e+05 -3.78756983e+05 8.37477541e+05 | 4.63430726e+05 -3.78756983e+05 8.37477541e+05 11 -1.39792305e+05 7.70917893e+04 1.41962121e+05 | -1.39792305e+05 7.70917893e+04 1.41962121e+05 12 -9.83226402e+05 -6.00582782e+05 -4.55436878e+05 | -9.83226402e+05 -6.00582782e+05 -4.55436878e+05 13 6.59587981e+05 9.02247976e+05 -5.24002784e+05 | 6.59587981e+05 9.02247976e+05 -5.24002784e+05 14 4.63430726e+05 -3.78756983e+05 8.37477541e+05 | 4.63430726e+05 -3.78756983e+05 8.37477541e+05 15 -1.39792305e+05 7.70917893e+04 1.41962121e+05 | -1.39792305e+05 7.70917893e+04 1.41962121e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Th, PBC = TFT (Configuration in file "config-Th-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1055129.55062 2^p V(r_1,...,r_N) = 1055129.55062 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.20431646e+05 -2.30762178e+05 4.22696024e+05 | 4.20431646e+05 -2.30762178e+05 4.22696024e+05 1 8.21309810e+04 2.98526268e+05 1.86671785e+05 | 8.21309810e+04 2.98526268e+05 1.86671785e+05 2 -2.08215936e+05 -3.37039472e+05 -5.36949737e+05 | -2.08215936e+05 -3.37039472e+05 -5.36949737e+05 3 -2.94346691e+05 2.69275382e+05 -7.24180725e+04 | -2.94346691e+05 2.69275382e+05 -7.24180725e+04 4 4.20431646e+05 -2.30762178e+05 4.22696024e+05 | 4.20431646e+05 -2.30762178e+05 4.22696024e+05 5 8.21309810e+04 2.98526268e+05 1.86671785e+05 | 8.21309810e+04 2.98526268e+05 1.86671785e+05 6 -2.08215936e+05 -3.37039472e+05 -5.36949737e+05 | -2.08215936e+05 -3.37039472e+05 -5.36949737e+05 7 -2.94346691e+05 2.69275382e+05 -7.24180725e+04 | -2.94346691e+05 2.69275382e+05 -7.24180725e+04 8 4.20431646e+05 -2.30762178e+05 4.22696024e+05 | 4.20431646e+05 -2.30762178e+05 4.22696024e+05 9 8.21309810e+04 2.98526268e+05 1.86671785e+05 | 8.21309810e+04 2.98526268e+05 1.86671785e+05 10 -2.08215936e+05 -3.37039472e+05 -5.36949737e+05 | -2.08215936e+05 -3.37039472e+05 -5.36949737e+05 11 -2.94346691e+05 2.69275382e+05 -7.24180725e+04 | -2.94346691e+05 2.69275382e+05 -7.24180725e+04 12 4.20431646e+05 -2.30762178e+05 4.22696024e+05 | 4.20431646e+05 -2.30762178e+05 4.22696024e+05 13 8.21309810e+04 2.98526268e+05 1.86671785e+05 | 8.21309810e+04 2.98526268e+05 1.86671785e+05 14 -2.08215936e+05 -3.37039472e+05 -5.36949737e+05 | -2.08215936e+05 -3.37039472e+05 -5.36949737e+05 15 -2.94346691e+05 2.69275382e+05 -7.24180725e+04 | -2.94346691e+05 2.69275382e+05 -7.24180725e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Th, PBC = TFF (Configuration in file "config-Th-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 252757.491099 2^p V(r_1,...,r_N) = 252757.491099 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.55665392e+05 -3.54375929e+05 -2.29236695e+05 | -1.55665392e+05 -3.54375929e+05 -2.29236695e+05 1 1.12676412e+05 1.59467084e+05 -1.18254084e+05 | 1.12676412e+05 1.59467084e+05 -1.18254084e+05 2 9.03489472e+04 -6.01741514e+04 1.22980603e+05 | 9.03489472e+04 -6.01741514e+04 1.22980603e+05 3 -4.73599665e+04 2.55082997e+05 2.24510176e+05 | -4.73599665e+04 2.55082997e+05 2.24510176e+05 4 -1.55665392e+05 -3.54375929e+05 -2.29236695e+05 | -1.55665392e+05 -3.54375929e+05 -2.29236695e+05 5 1.12676412e+05 1.59467084e+05 -1.18254084e+05 | 1.12676412e+05 1.59467084e+05 -1.18254084e+05 6 9.03489472e+04 -6.01741514e+04 1.22980603e+05 | 9.03489472e+04 -6.01741514e+04 1.22980603e+05 7 -4.73599665e+04 2.55082997e+05 2.24510176e+05 | -4.73599665e+04 2.55082997e+05 2.24510176e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Th, PBC = FTT (Configuration in file "config-Th-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1422428.89774 2^p V(r_1,...,r_N) = 1422428.89774 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.61833902e+05 3.21674549e+05 -2.46619631e+05 | -1.61833902e+05 3.21674549e+05 -2.46619631e+05 1 6.94871043e+05 2.22385511e+05 -8.83176721e+05 | 6.94871043e+05 2.22385511e+05 -8.83176721e+05 2 1.69412706e+05 -3.45655349e+05 4.56643686e+05 | 1.69412706e+05 -3.45655349e+05 4.56643686e+05 3 -7.02449846e+05 -1.98404712e+05 6.73152665e+05 | -7.02449846e+05 -1.98404712e+05 6.73152665e+05 4 -1.61833902e+05 3.21674549e+05 -2.46619631e+05 | -1.61833902e+05 3.21674549e+05 -2.46619631e+05 5 6.94871043e+05 2.22385511e+05 -8.83176721e+05 | 6.94871043e+05 2.22385511e+05 -8.83176721e+05 6 1.69412706e+05 -3.45655349e+05 4.56643686e+05 | 1.69412706e+05 -3.45655349e+05 4.56643686e+05 7 -7.02449846e+05 -1.98404712e+05 6.73152665e+05 | -7.02449846e+05 -1.98404712e+05 6.73152665e+05 8 -1.61833902e+05 3.21674549e+05 -2.46619631e+05 | -1.61833902e+05 3.21674549e+05 -2.46619631e+05 9 6.94871043e+05 2.22385511e+05 -8.83176721e+05 | 6.94871043e+05 2.22385511e+05 -8.83176721e+05 10 1.69412706e+05 -3.45655349e+05 4.56643686e+05 | 1.69412706e+05 -3.45655349e+05 4.56643686e+05 11 -7.02449846e+05 -1.98404712e+05 6.73152665e+05 | -7.02449846e+05 -1.98404712e+05 6.73152665e+05 12 -1.61833902e+05 3.21674549e+05 -2.46619631e+05 | -1.61833902e+05 3.21674549e+05 -2.46619631e+05 13 6.94871043e+05 2.22385511e+05 -8.83176721e+05 | 6.94871043e+05 2.22385511e+05 -8.83176721e+05 14 1.69412706e+05 -3.45655349e+05 4.56643686e+05 | 1.69412706e+05 -3.45655349e+05 4.56643686e+05 15 -7.02449846e+05 -1.98404712e+05 6.73152665e+05 | -7.02449846e+05 -1.98404712e+05 6.73152665e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Th, PBC = FTF (Configuration in file "config-Th-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1272113.77248 2^p V(r_1,...,r_N) = 1272113.77248 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.12933711e+05 2.52749371e+06 -2.52058526e+06 | -2.12933711e+05 2.52749371e+06 -2.52058526e+06 1 2.13340711e+05 3.45548646e+05 -4.94779395e+05 | 2.13340711e+05 3.45548646e+05 -4.94779395e+05 2 3.12779935e+05 -2.32333994e+05 7.19344447e+05 | 3.12779935e+05 -2.32333994e+05 7.19344447e+05 3 -3.13186935e+05 -2.64070837e+06 2.29602021e+06 | -3.13186935e+05 -2.64070837e+06 2.29602021e+06 4 -2.12933711e+05 2.52749371e+06 -2.52058526e+06 | -2.12933711e+05 2.52749371e+06 -2.52058526e+06 5 2.13340711e+05 3.45548646e+05 -4.94779395e+05 | 2.13340711e+05 3.45548646e+05 -4.94779395e+05 6 3.12779935e+05 -2.32333994e+05 7.19344447e+05 | 3.12779935e+05 -2.32333994e+05 7.19344447e+05 7 -3.13186935e+05 -2.64070837e+06 2.29602021e+06 | -3.13186935e+05 -2.64070837e+06 2.29602021e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Th, PBC = FFT (Configuration in file "config-Th-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 174483.614724 2^p V(r_1,...,r_N) = 174483.614724 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.95341571e+04 -1.83513217e+05 -1.59701636e+05 | -7.95341571e+04 -1.83513217e+05 -1.59701636e+05 1 6.06382101e+04 1.21857799e+05 -5.88703043e+04 | 6.06382101e+04 1.21857799e+05 -5.88703043e+04 2 7.61557448e+04 -1.04104332e+05 1.05076013e+05 | 7.61557448e+04 -1.04104332e+05 1.05076013e+05 3 -5.72597978e+04 1.65759749e+05 1.13495926e+05 | -5.72597978e+04 1.65759749e+05 1.13495926e+05 4 -7.95341571e+04 -1.83513217e+05 -1.59701636e+05 | -7.95341571e+04 -1.83513217e+05 -1.59701636e+05 5 6.06382101e+04 1.21857799e+05 -5.88703043e+04 | 6.06382101e+04 1.21857799e+05 -5.88703043e+04 6 7.61557448e+04 -1.04104332e+05 1.05076013e+05 | 7.61557448e+04 -1.04104332e+05 1.05076013e+05 7 -5.72597978e+04 1.65759749e+05 1.13495926e+05 | -5.72597978e+04 1.65759749e+05 1.13495926e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTT (Configuration in file "config-Ti-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 21619595441.9 2^p V(r_1,...,r_N) = 21619595441.9 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.61179751e+08 -1.75822309e+09 -2.19162342e+09 | -2.61179751e+08 -1.75822309e+09 -2.19162342e+09 1 3.10027558e+08 3.14234969e+08 -1.32226855e+08 | 3.10027558e+08 3.14234969e+08 -1.32226855e+08 2 3.03347054e+10 -4.00621571e+10 2.57920914e+10 | 3.03347054e+10 -4.00621571e+10 2.57920914e+10 3 -3.03835532e+10 4.15061452e+10 -2.34682411e+10 | -3.03835532e+10 4.15061452e+10 -2.34682411e+10 4 -2.61179751e+08 -1.75822309e+09 -2.19162342e+09 | -2.61179751e+08 -1.75822309e+09 -2.19162342e+09 5 3.10027558e+08 3.14234969e+08 -1.32226855e+08 | 3.10027558e+08 3.14234969e+08 -1.32226855e+08 6 3.03347054e+10 -4.00621571e+10 2.57920914e+10 | 3.03347054e+10 -4.00621571e+10 2.57920914e+10 7 -3.03835532e+10 4.15061452e+10 -2.34682411e+10 | -3.03835532e+10 4.15061452e+10 -2.34682411e+10 8 -2.61179751e+08 -1.75822309e+09 -2.19162342e+09 | -2.61179751e+08 -1.75822309e+09 -2.19162342e+09 9 3.10027558e+08 3.14234969e+08 -1.32226855e+08 | 3.10027558e+08 3.14234969e+08 -1.32226855e+08 10 3.03347054e+10 -4.00621571e+10 2.57920914e+10 | 3.03347054e+10 -4.00621571e+10 2.57920914e+10 11 -3.03835532e+10 4.15061452e+10 -2.34682411e+10 | -3.03835532e+10 4.15061452e+10 -2.34682411e+10 12 -2.61179751e+08 -1.75822309e+09 -2.19162342e+09 | -2.61179751e+08 -1.75822309e+09 -2.19162342e+09 13 3.10027558e+08 3.14234969e+08 -1.32226855e+08 | 3.10027558e+08 3.14234969e+08 -1.32226855e+08 14 3.03347054e+10 -4.00621571e+10 2.57920914e+10 | 3.03347054e+10 -4.00621571e+10 2.57920914e+10 15 -3.03835532e+10 4.15061452e+10 -2.34682411e+10 | -3.03835532e+10 4.15061452e+10 -2.34682411e+10 16 -2.61179751e+08 -1.75822309e+09 -2.19162342e+09 | -2.61179751e+08 -1.75822309e+09 -2.19162342e+09 17 3.10027558e+08 3.14234969e+08 -1.32226855e+08 | 3.10027558e+08 3.14234969e+08 -1.32226855e+08 18 3.03347054e+10 -4.00621571e+10 2.57920914e+10 | 3.03347054e+10 -4.00621571e+10 2.57920914e+10 19 -3.03835532e+10 4.15061452e+10 -2.34682411e+10 | -3.03835532e+10 4.15061452e+10 -2.34682411e+10 20 -2.61179751e+08 -1.75822309e+09 -2.19162342e+09 | -2.61179751e+08 -1.75822309e+09 -2.19162342e+09 21 3.10027558e+08 3.14234969e+08 -1.32226855e+08 | 3.10027558e+08 3.14234969e+08 -1.32226855e+08 22 3.03347054e+10 -4.00621571e+10 2.57920914e+10 | 3.03347054e+10 -4.00621571e+10 2.57920914e+10 23 -3.03835532e+10 4.15061452e+10 -2.34682411e+10 | -3.03835532e+10 4.15061452e+10 -2.34682411e+10 24 -2.61179751e+08 -1.75822309e+09 -2.19162342e+09 | -2.61179751e+08 -1.75822309e+09 -2.19162342e+09 25 3.10027558e+08 3.14234969e+08 -1.32226855e+08 | 3.10027558e+08 3.14234969e+08 -1.32226855e+08 26 3.03347054e+10 -4.00621571e+10 2.57920914e+10 | 3.03347054e+10 -4.00621571e+10 2.57920914e+10 27 -3.03835532e+10 4.15061452e+10 -2.34682411e+10 | -3.03835532e+10 4.15061452e+10 -2.34682411e+10 28 -2.61179751e+08 -1.75822309e+09 -2.19162342e+09 | -2.61179751e+08 -1.75822309e+09 -2.19162342e+09 29 3.10027558e+08 3.14234969e+08 -1.32226855e+08 | 3.10027558e+08 3.14234969e+08 -1.32226855e+08 30 3.03347054e+10 -4.00621571e+10 2.57920914e+10 | 3.03347054e+10 -4.00621571e+10 2.57920914e+10 31 -3.03835532e+10 4.15061452e+10 -2.34682411e+10 | -3.03835532e+10 4.15061452e+10 -2.34682411e+10 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTF (Configuration in file "config-Ti-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7918.08204258 2^p V(r_1,...,r_N) = 7918.08204258 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.48560828e+02 -1.46102418e+03 -2.07247965e+03 | 8.48560828e+02 -1.46102418e+03 -2.07247965e+03 1 -5.57618061e+02 9.00419999e+02 -1.26884736e+03 | -5.57618061e+02 9.00419999e+02 -1.26884736e+03 2 4.81058849e+02 -1.99504601e+03 1.56489394e+03 | 4.81058849e+02 -1.99504601e+03 1.56489394e+03 3 -7.72001616e+02 2.55565019e+03 1.77643307e+03 | -7.72001616e+02 2.55565019e+03 1.77643307e+03 4 8.48560828e+02 -1.46102418e+03 -2.07247965e+03 | 8.48560828e+02 -1.46102418e+03 -2.07247965e+03 5 -5.57618061e+02 9.00419999e+02 -1.26884736e+03 | -5.57618061e+02 9.00419999e+02 -1.26884736e+03 6 4.81058849e+02 -1.99504601e+03 1.56489394e+03 | 4.81058849e+02 -1.99504601e+03 1.56489394e+03 7 -7.72001616e+02 2.55565019e+03 1.77643307e+03 | -7.72001616e+02 2.55565019e+03 1.77643307e+03 8 8.48560828e+02 -1.46102418e+03 -2.07247965e+03 | 8.48560828e+02 -1.46102418e+03 -2.07247965e+03 9 -5.57618061e+02 9.00419999e+02 -1.26884736e+03 | -5.57618061e+02 9.00419999e+02 -1.26884736e+03 10 4.81058849e+02 -1.99504601e+03 1.56489394e+03 | 4.81058849e+02 -1.99504601e+03 1.56489394e+03 11 -7.72001616e+02 2.55565019e+03 1.77643307e+03 | -7.72001616e+02 2.55565019e+03 1.77643307e+03 12 8.48560828e+02 -1.46102418e+03 -2.07247965e+03 | 8.48560828e+02 -1.46102418e+03 -2.07247965e+03 13 -5.57618061e+02 9.00419999e+02 -1.26884736e+03 | -5.57618061e+02 9.00419999e+02 -1.26884736e+03 14 4.81058849e+02 -1.99504601e+03 1.56489394e+03 | 4.81058849e+02 -1.99504601e+03 1.56489394e+03 15 -7.72001616e+02 2.55565019e+03 1.77643307e+03 | -7.72001616e+02 2.55565019e+03 1.77643307e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFT (Configuration in file "config-Ti-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 23226.2365137 2^p V(r_1,...,r_N) = 23226.2365137 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.25480472e+04 -1.36357458e+03 9.94993262e+03 | -1.25480472e+04 -1.36357458e+03 9.94993262e+03 1 1.33658824e+04 3.04673932e+02 -1.05931215e+04 | 1.33658824e+04 3.04673932e+02 -1.05931215e+04 2 1.08267341e+04 -2.61362783e+03 -1.05692952e+04 | 1.08267341e+04 -2.61362783e+03 -1.05692952e+04 3 -1.16445693e+04 3.67252847e+03 1.12124840e+04 | -1.16445693e+04 3.67252847e+03 1.12124840e+04 4 -1.25480472e+04 -1.36357458e+03 9.94993262e+03 | -1.25480472e+04 -1.36357458e+03 9.94993262e+03 5 1.33658824e+04 3.04673932e+02 -1.05931215e+04 | 1.33658824e+04 3.04673932e+02 -1.05931215e+04 6 1.08267341e+04 -2.61362783e+03 -1.05692952e+04 | 1.08267341e+04 -2.61362783e+03 -1.05692952e+04 7 -1.16445693e+04 3.67252847e+03 1.12124840e+04 | -1.16445693e+04 3.67252847e+03 1.12124840e+04 8 -1.25480472e+04 -1.36357458e+03 9.94993262e+03 | -1.25480472e+04 -1.36357458e+03 9.94993262e+03 9 1.33658824e+04 3.04673932e+02 -1.05931215e+04 | 1.33658824e+04 3.04673932e+02 -1.05931215e+04 10 1.08267341e+04 -2.61362783e+03 -1.05692952e+04 | 1.08267341e+04 -2.61362783e+03 -1.05692952e+04 11 -1.16445693e+04 3.67252847e+03 1.12124840e+04 | -1.16445693e+04 3.67252847e+03 1.12124840e+04 12 -1.25480472e+04 -1.36357458e+03 9.94993262e+03 | -1.25480472e+04 -1.36357458e+03 9.94993262e+03 13 1.33658824e+04 3.04673932e+02 -1.05931215e+04 | 1.33658824e+04 3.04673932e+02 -1.05931215e+04 14 1.08267341e+04 -2.61362783e+03 -1.05692952e+04 | 1.08267341e+04 -2.61362783e+03 -1.05692952e+04 15 -1.16445693e+04 3.67252847e+03 1.12124840e+04 | -1.16445693e+04 3.67252847e+03 1.12124840e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFF (Configuration in file "config-Ti-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 15736.5656476 2^p V(r_1,...,r_N) = 15736.5656476 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.41534699e+02 -8.51230581e+03 -1.04735134e+04 | -8.41534699e+02 -8.51230581e+03 -1.04735134e+04 1 2.02985705e+04 6.97530768e+03 -2.21913337e+04 | 2.02985705e+04 6.97530768e+03 -2.21913337e+04 2 -4.79219902e+03 -4.27703273e+03 8.68686920e+03 | -4.79219902e+03 -4.27703273e+03 8.68686920e+03 3 -1.46648367e+04 5.81403086e+03 2.39779779e+04 | -1.46648367e+04 5.81403086e+03 2.39779779e+04 4 -8.41534699e+02 -8.51230581e+03 -1.04735134e+04 | -8.41534699e+02 -8.51230581e+03 -1.04735134e+04 5 2.02985705e+04 6.97530768e+03 -2.21913337e+04 | 2.02985705e+04 6.97530768e+03 -2.21913337e+04 6 -4.79219902e+03 -4.27703273e+03 8.68686920e+03 | -4.79219902e+03 -4.27703273e+03 8.68686920e+03 7 -1.46648367e+04 5.81403086e+03 2.39779779e+04 | -1.46648367e+04 5.81403086e+03 2.39779779e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTT (Configuration in file "config-Ti-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 32423.5631118 2^p V(r_1,...,r_N) = 32423.5631118 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.04099945e+04 -3.56956966e+03 3.54099562e+04 | -3.04099945e+04 -3.56956966e+03 3.54099562e+04 1 2.31712820e+03 1.39883903e+03 -1.32802897e+03 | 2.31712820e+03 1.39883903e+03 -1.32802897e+03 2 3.10946596e+04 3.83019255e+03 -3.31574748e+04 | 3.10946596e+04 3.83019255e+03 -3.31574748e+04 3 -3.00179331e+03 -1.65946192e+03 -9.24452479e+02 | -3.00179331e+03 -1.65946192e+03 -9.24452479e+02 4 -3.04099945e+04 -3.56956966e+03 3.54099562e+04 | -3.04099945e+04 -3.56956966e+03 3.54099562e+04 5 2.31712820e+03 1.39883903e+03 -1.32802897e+03 | 2.31712820e+03 1.39883903e+03 -1.32802897e+03 6 3.10946596e+04 3.83019255e+03 -3.31574748e+04 | 3.10946596e+04 3.83019255e+03 -3.31574748e+04 7 -3.00179331e+03 -1.65946192e+03 -9.24452479e+02 | -3.00179331e+03 -1.65946192e+03 -9.24452479e+02 8 -3.04099945e+04 -3.56956966e+03 3.54099562e+04 | -3.04099945e+04 -3.56956966e+03 3.54099562e+04 9 2.31712820e+03 1.39883903e+03 -1.32802897e+03 | 2.31712820e+03 1.39883903e+03 -1.32802897e+03 10 3.10946596e+04 3.83019255e+03 -3.31574748e+04 | 3.10946596e+04 3.83019255e+03 -3.31574748e+04 11 -3.00179331e+03 -1.65946192e+03 -9.24452479e+02 | -3.00179331e+03 -1.65946192e+03 -9.24452479e+02 12 -3.04099945e+04 -3.56956966e+03 3.54099562e+04 | -3.04099945e+04 -3.56956966e+03 3.54099562e+04 13 2.31712820e+03 1.39883903e+03 -1.32802897e+03 | 2.31712820e+03 1.39883903e+03 -1.32802897e+03 14 3.10946596e+04 3.83019255e+03 -3.31574748e+04 | 3.10946596e+04 3.83019255e+03 -3.31574748e+04 15 -3.00179331e+03 -1.65946192e+03 -9.24452479e+02 | -3.00179331e+03 -1.65946192e+03 -9.24452479e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTF (Configuration in file "config-Ti-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2251.02472201 2^p V(r_1,...,r_N) = 2251.02472201 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.11888880e+03 -9.01190446e+02 -2.78214615e+03 | -2.11888880e+03 -9.01190446e+02 -2.78214615e+03 1 4.57805685e+02 6.04581747e+02 -1.14490382e+03 | 4.57805685e+02 6.04581747e+02 -1.14490382e+03 2 2.11443487e+03 -4.85670326e+02 1.89516347e+03 | 2.11443487e+03 -4.85670326e+02 1.89516347e+03 3 -4.53351760e+02 7.82279024e+02 2.03188651e+03 | -4.53351760e+02 7.82279024e+02 2.03188651e+03 4 -2.11888880e+03 -9.01190446e+02 -2.78214615e+03 | -2.11888880e+03 -9.01190446e+02 -2.78214615e+03 5 4.57805685e+02 6.04581747e+02 -1.14490382e+03 | 4.57805685e+02 6.04581747e+02 -1.14490382e+03 6 2.11443487e+03 -4.85670326e+02 1.89516347e+03 | 2.11443487e+03 -4.85670326e+02 1.89516347e+03 7 -4.53351760e+02 7.82279024e+02 2.03188651e+03 | -4.53351760e+02 7.82279024e+02 2.03188651e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FFT (Configuration in file "config-Ti-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13854.1187868 2^p V(r_1,...,r_N) = 13854.1187868 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.71930372e+03 -8.37189009e+03 -5.84631282e+03 | -5.71930372e+03 -8.37189009e+03 -5.84631282e+03 1 4.27159515e+03 9.97917539e+03 7.11865488e+03 | 4.27159515e+03 9.97917539e+03 7.11865488e+03 2 1.30912122e+04 -1.47852021e+04 -4.56811994e+03 | 1.30912122e+04 -1.47852021e+04 -4.56811994e+03 3 -1.16435037e+04 1.31779168e+04 3.29577788e+03 | -1.16435037e+04 1.31779168e+04 3.29577788e+03 4 -5.71930372e+03 -8.37189009e+03 -5.84631282e+03 | -5.71930372e+03 -8.37189009e+03 -5.84631282e+03 5 4.27159515e+03 9.97917539e+03 7.11865488e+03 | 4.27159515e+03 9.97917539e+03 7.11865488e+03 6 1.30912122e+04 -1.47852021e+04 -4.56811994e+03 | 1.30912122e+04 -1.47852021e+04 -4.56811994e+03 7 -1.16435037e+04 1.31779168e+04 3.29577788e+03 | -1.16435037e+04 1.31779168e+04 3.29577788e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tl, PBC = TTT (Configuration in file "config-Tl-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1505328131.72 2^p V(r_1,...,r_N) = 1505328131.72 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.30444098e+08 -2.05132224e+07 -2.75665479e+08 | -2.30444098e+08 -2.05132224e+07 -2.75665479e+08 1 1.82143468e+09 1.10422987e+09 -1.42461063e+09 | 1.82143468e+09 1.10422987e+09 -1.42461063e+09 2 5.44178977e+08 -7.06743761e+08 9.31191339e+07 | 5.44178977e+08 -7.06743761e+08 9.31191339e+07 3 -2.13516956e+09 -3.76972884e+08 1.60715698e+09 | -2.13516956e+09 -3.76972884e+08 1.60715698e+09 4 -2.30444098e+08 -2.05132224e+07 -2.75665479e+08 | -2.30444098e+08 -2.05132224e+07 -2.75665479e+08 5 1.82143468e+09 1.10422987e+09 -1.42461063e+09 | 1.82143468e+09 1.10422987e+09 -1.42461063e+09 6 5.44178977e+08 -7.06743761e+08 9.31191339e+07 | 5.44178977e+08 -7.06743761e+08 9.31191339e+07 7 -2.13516956e+09 -3.76972884e+08 1.60715698e+09 | -2.13516956e+09 -3.76972884e+08 1.60715698e+09 8 -2.30444098e+08 -2.05132224e+07 -2.75665479e+08 | -2.30444098e+08 -2.05132224e+07 -2.75665479e+08 9 1.82143468e+09 1.10422987e+09 -1.42461063e+09 | 1.82143468e+09 1.10422987e+09 -1.42461063e+09 10 5.44178977e+08 -7.06743761e+08 9.31191339e+07 | 5.44178977e+08 -7.06743761e+08 9.31191339e+07 11 -2.13516956e+09 -3.76972884e+08 1.60715698e+09 | -2.13516956e+09 -3.76972884e+08 1.60715698e+09 12 -2.30444098e+08 -2.05132224e+07 -2.75665479e+08 | -2.30444098e+08 -2.05132224e+07 -2.75665479e+08 13 1.82143468e+09 1.10422987e+09 -1.42461063e+09 | 1.82143468e+09 1.10422987e+09 -1.42461063e+09 14 5.44178977e+08 -7.06743761e+08 9.31191339e+07 | 5.44178977e+08 -7.06743761e+08 9.31191339e+07 15 -2.13516956e+09 -3.76972884e+08 1.60715698e+09 | -2.13516956e+09 -3.76972884e+08 1.60715698e+09 16 -2.30444098e+08 -2.05132224e+07 -2.75665479e+08 | -2.30444098e+08 -2.05132224e+07 -2.75665479e+08 17 1.82143468e+09 1.10422987e+09 -1.42461063e+09 | 1.82143468e+09 1.10422987e+09 -1.42461063e+09 18 5.44178977e+08 -7.06743761e+08 9.31191339e+07 | 5.44178977e+08 -7.06743761e+08 9.31191339e+07 19 -2.13516956e+09 -3.76972884e+08 1.60715698e+09 | -2.13516956e+09 -3.76972884e+08 1.60715698e+09 20 -2.30444098e+08 -2.05132224e+07 -2.75665479e+08 | -2.30444098e+08 -2.05132224e+07 -2.75665479e+08 21 1.82143468e+09 1.10422987e+09 -1.42461063e+09 | 1.82143468e+09 1.10422987e+09 -1.42461063e+09 22 5.44178977e+08 -7.06743761e+08 9.31191339e+07 | 5.44178977e+08 -7.06743761e+08 9.31191339e+07 23 -2.13516956e+09 -3.76972884e+08 1.60715698e+09 | -2.13516956e+09 -3.76972884e+08 1.60715698e+09 24 -2.30444098e+08 -2.05132224e+07 -2.75665479e+08 | -2.30444098e+08 -2.05132224e+07 -2.75665479e+08 25 1.82143468e+09 1.10422987e+09 -1.42461063e+09 | 1.82143468e+09 1.10422987e+09 -1.42461063e+09 26 5.44178977e+08 -7.06743761e+08 9.31191339e+07 | 5.44178977e+08 -7.06743761e+08 9.31191339e+07 27 -2.13516956e+09 -3.76972884e+08 1.60715698e+09 | -2.13516956e+09 -3.76972884e+08 1.60715698e+09 28 -2.30444098e+08 -2.05132224e+07 -2.75665479e+08 | -2.30444098e+08 -2.05132224e+07 -2.75665479e+08 29 1.82143468e+09 1.10422987e+09 -1.42461063e+09 | 1.82143468e+09 1.10422987e+09 -1.42461063e+09 30 5.44178977e+08 -7.06743761e+08 9.31191339e+07 | 5.44178977e+08 -7.06743761e+08 9.31191339e+07 31 -2.13516956e+09 -3.76972884e+08 1.60715698e+09 | -2.13516956e+09 -3.76972884e+08 1.60715698e+09 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tl, PBC = TTF (Configuration in file "config-Tl-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8178.94744841 2^p V(r_1,...,r_N) = 8178.94744841 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.34493983e+03 -2.43122103e+03 -2.04812978e+03 | 1.34493983e+03 -2.43122103e+03 -2.04812978e+03 1 -6.36126141e+03 9.96248228e+02 -6.26383859e+03 | -6.36126141e+03 9.96248228e+02 -6.26383859e+03 2 -1.55259735e+03 -1.63630435e+03 1.39863559e+03 | -1.55259735e+03 -1.63630435e+03 1.39863559e+03 3 6.56891892e+03 3.07127715e+03 6.91333279e+03 | 6.56891892e+03 3.07127715e+03 6.91333279e+03 4 1.34493983e+03 -2.43122103e+03 -2.04812978e+03 | 1.34493983e+03 -2.43122103e+03 -2.04812978e+03 5 -6.36126141e+03 9.96248228e+02 -6.26383859e+03 | -6.36126141e+03 9.96248228e+02 -6.26383859e+03 6 -1.55259735e+03 -1.63630435e+03 1.39863559e+03 | -1.55259735e+03 -1.63630435e+03 1.39863559e+03 7 6.56891892e+03 3.07127715e+03 6.91333279e+03 | 6.56891892e+03 3.07127715e+03 6.91333279e+03 8 1.34493983e+03 -2.43122103e+03 -2.04812978e+03 | 1.34493983e+03 -2.43122103e+03 -2.04812978e+03 9 -6.36126141e+03 9.96248228e+02 -6.26383859e+03 | -6.36126141e+03 9.96248228e+02 -6.26383859e+03 10 -1.55259735e+03 -1.63630435e+03 1.39863559e+03 | -1.55259735e+03 -1.63630435e+03 1.39863559e+03 11 6.56891892e+03 3.07127715e+03 6.91333279e+03 | 6.56891892e+03 3.07127715e+03 6.91333279e+03 12 1.34493983e+03 -2.43122103e+03 -2.04812978e+03 | 1.34493983e+03 -2.43122103e+03 -2.04812978e+03 13 -6.36126141e+03 9.96248228e+02 -6.26383859e+03 | -6.36126141e+03 9.96248228e+02 -6.26383859e+03 14 -1.55259735e+03 -1.63630435e+03 1.39863559e+03 | -1.55259735e+03 -1.63630435e+03 1.39863559e+03 15 6.56891892e+03 3.07127715e+03 6.91333279e+03 | 6.56891892e+03 3.07127715e+03 6.91333279e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tl, PBC = TFT (Configuration in file "config-Tl-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2666.09520223 2^p V(r_1,...,r_N) = 2666.09520223 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.94236912e+02 -1.40128702e+03 -1.50521874e+03 | -2.94236912e+02 -1.40128702e+03 -1.50521874e+03 1 3.56267212e+02 4.41763054e+02 -3.07088491e+02 | 3.56267212e+02 4.41763054e+02 -3.07088491e+02 2 5.99629570e+02 -8.57974022e+02 5.24753558e+02 | 5.99629570e+02 -8.57974022e+02 5.24753558e+02 3 -6.61659869e+02 1.81749799e+03 1.28755368e+03 | -6.61659869e+02 1.81749799e+03 1.28755368e+03 4 -2.94236912e+02 -1.40128702e+03 -1.50521874e+03 | -2.94236912e+02 -1.40128702e+03 -1.50521874e+03 5 3.56267212e+02 4.41763054e+02 -3.07088491e+02 | 3.56267212e+02 4.41763054e+02 -3.07088491e+02 6 5.99629570e+02 -8.57974022e+02 5.24753558e+02 | 5.99629570e+02 -8.57974022e+02 5.24753558e+02 7 -6.61659869e+02 1.81749799e+03 1.28755368e+03 | -6.61659869e+02 1.81749799e+03 1.28755368e+03 8 -2.94236912e+02 -1.40128702e+03 -1.50521874e+03 | -2.94236912e+02 -1.40128702e+03 -1.50521874e+03 9 3.56267212e+02 4.41763054e+02 -3.07088491e+02 | 3.56267212e+02 4.41763054e+02 -3.07088491e+02 10 5.99629570e+02 -8.57974022e+02 5.24753558e+02 | 5.99629570e+02 -8.57974022e+02 5.24753558e+02 11 -6.61659869e+02 1.81749799e+03 1.28755368e+03 | -6.61659869e+02 1.81749799e+03 1.28755368e+03 12 -2.94236912e+02 -1.40128702e+03 -1.50521874e+03 | -2.94236912e+02 -1.40128702e+03 -1.50521874e+03 13 3.56267212e+02 4.41763054e+02 -3.07088491e+02 | 3.56267212e+02 4.41763054e+02 -3.07088491e+02 14 5.99629570e+02 -8.57974022e+02 5.24753558e+02 | 5.99629570e+02 -8.57974022e+02 5.24753558e+02 15 -6.61659869e+02 1.81749799e+03 1.28755368e+03 | -6.61659869e+02 1.81749799e+03 1.28755368e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tl, PBC = TFF (Configuration in file "config-Tl-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 209.736328207 2^p V(r_1,...,r_N) = 209.736328207 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.45878691e+02 -1.14855482e+02 -3.09530597e+02 | -2.45878691e+02 -1.14855482e+02 -3.09530597e+02 1 8.20094540e+01 1.04765566e+02 -9.53578220e+01 | 8.20094540e+01 1.04765566e+02 -9.53578220e+01 2 2.54008766e+02 -1.07948227e+02 2.96060223e+02 | 2.54008766e+02 -1.07948227e+02 2.96060223e+02 3 -9.01395288e+01 1.18038144e+02 1.08828196e+02 | -9.01395288e+01 1.18038144e+02 1.08828196e+02 4 -2.45878691e+02 -1.14855482e+02 -3.09530597e+02 | -2.45878691e+02 -1.14855482e+02 -3.09530597e+02 5 8.20094540e+01 1.04765566e+02 -9.53578220e+01 | 8.20094540e+01 1.04765566e+02 -9.53578220e+01 6 2.54008766e+02 -1.07948227e+02 2.96060223e+02 | 2.54008766e+02 -1.07948227e+02 2.96060223e+02 7 -9.01395288e+01 1.18038144e+02 1.08828196e+02 | -9.01395288e+01 1.18038144e+02 1.08828196e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tl, PBC = FTT (Configuration in file "config-Tl-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4544.51188698 2^p V(r_1,...,r_N) = 4544.51188698 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.18344227e+03 1.45131597e+03 6.60377995e+02 | -1.18344227e+03 1.45131597e+03 6.60377995e+02 1 2.98871133e+03 -2.00141258e+03 3.50624105e+03 | 2.98871133e+03 -2.00141258e+03 3.50624105e+03 2 7.49204724e+02 1.47615886e+03 -1.40597487e+03 | 7.49204724e+02 1.47615886e+03 -1.40597487e+03 3 -2.55447378e+03 -9.26062244e+02 -2.76064417e+03 | -2.55447378e+03 -9.26062244e+02 -2.76064417e+03 4 -1.18344227e+03 1.45131597e+03 6.60377995e+02 | -1.18344227e+03 1.45131597e+03 6.60377995e+02 5 2.98871133e+03 -2.00141258e+03 3.50624105e+03 | 2.98871133e+03 -2.00141258e+03 3.50624105e+03 6 7.49204724e+02 1.47615886e+03 -1.40597487e+03 | 7.49204724e+02 1.47615886e+03 -1.40597487e+03 7 -2.55447378e+03 -9.26062244e+02 -2.76064417e+03 | -2.55447378e+03 -9.26062244e+02 -2.76064417e+03 8 -1.18344227e+03 1.45131597e+03 6.60377995e+02 | -1.18344227e+03 1.45131597e+03 6.60377995e+02 9 2.98871133e+03 -2.00141258e+03 3.50624105e+03 | 2.98871133e+03 -2.00141258e+03 3.50624105e+03 10 7.49204724e+02 1.47615886e+03 -1.40597487e+03 | 7.49204724e+02 1.47615886e+03 -1.40597487e+03 11 -2.55447378e+03 -9.26062244e+02 -2.76064417e+03 | -2.55447378e+03 -9.26062244e+02 -2.76064417e+03 12 -1.18344227e+03 1.45131597e+03 6.60377995e+02 | -1.18344227e+03 1.45131597e+03 6.60377995e+02 13 2.98871133e+03 -2.00141258e+03 3.50624105e+03 | 2.98871133e+03 -2.00141258e+03 3.50624105e+03 14 7.49204724e+02 1.47615886e+03 -1.40597487e+03 | 7.49204724e+02 1.47615886e+03 -1.40597487e+03 15 -2.55447378e+03 -9.26062244e+02 -2.76064417e+03 | -2.55447378e+03 -9.26062244e+02 -2.76064417e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tl, PBC = FTF (Configuration in file "config-Tl-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3612.52033486 2^p V(r_1,...,r_N) = 3612.52033486 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.42264355e+02 -5.87601305e+02 -6.84462163e+02 | -9.42264355e+02 -5.87601305e+02 -6.84462163e+02 1 4.71858393e+03 1.52213175e+03 -4.39556549e+03 | 4.71858393e+03 1.52213175e+03 -4.39556549e+03 2 3.46591310e+03 -3.85119570e+03 1.14191694e+03 | 3.46591310e+03 -3.85119570e+03 1.14191694e+03 3 -7.24223267e+03 2.91666526e+03 3.93811071e+03 | -7.24223267e+03 2.91666526e+03 3.93811071e+03 4 -9.42264355e+02 -5.87601305e+02 -6.84462163e+02 | -9.42264355e+02 -5.87601305e+02 -6.84462163e+02 5 4.71858393e+03 1.52213175e+03 -4.39556549e+03 | 4.71858393e+03 1.52213175e+03 -4.39556549e+03 6 3.46591310e+03 -3.85119570e+03 1.14191694e+03 | 3.46591310e+03 -3.85119570e+03 1.14191694e+03 7 -7.24223267e+03 2.91666526e+03 3.93811071e+03 | -7.24223267e+03 2.91666526e+03 3.93811071e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tl, PBC = FFT (Configuration in file "config-Tl-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1895.68060003 2^p V(r_1,...,r_N) = 1895.68060003 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.37928511e+03 -1.53238939e+03 7.41549605e+02 | -2.37928511e+03 -1.53238939e+03 7.41549605e+02 1 3.00196322e+03 1.61010597e+03 -1.20773806e+03 | 3.00196322e+03 1.61010597e+03 -1.20773806e+03 2 1.24468714e+03 -4.74561982e+02 -1.07112048e+03 | 1.24468714e+03 -4.74561982e+02 -1.07112048e+03 3 -1.86736526e+03 3.96845396e+02 1.53730894e+03 | -1.86736526e+03 3.96845396e+02 1.53730894e+03 4 -2.37928511e+03 -1.53238939e+03 7.41549605e+02 | -2.37928511e+03 -1.53238939e+03 7.41549605e+02 5 3.00196322e+03 1.61010597e+03 -1.20773806e+03 | 3.00196322e+03 1.61010597e+03 -1.20773806e+03 6 1.24468714e+03 -4.74561982e+02 -1.07112048e+03 | 1.24468714e+03 -4.74561982e+02 -1.07112048e+03 7 -1.86736526e+03 3.96845396e+02 1.53730894e+03 | -1.86736526e+03 3.96845396e+02 1.53730894e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tm, PBC = TTT (Configuration in file "config-Tm-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5412634.5573 2^p V(r_1,...,r_N) = 5412634.5573 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.51323917e+05 -5.16175292e+05 -2.67158772e+05 | -5.51323917e+05 -5.16175292e+05 -2.67158772e+05 1 2.94742653e+05 6.81694992e+05 -1.07846920e+06 | 2.94742653e+05 6.81694992e+05 -1.07846920e+06 2 3.46987062e+06 -2.98931268e+06 7.81696779e+05 | 3.46987062e+06 -2.98931268e+06 7.81696779e+05 3 -3.21328935e+06 2.82379298e+06 5.63931190e+05 | -3.21328935e+06 2.82379298e+06 5.63931190e+05 4 -5.51323917e+05 -5.16175292e+05 -2.67158772e+05 | -5.51323917e+05 -5.16175292e+05 -2.67158772e+05 5 2.94742653e+05 6.81694992e+05 -1.07846920e+06 | 2.94742653e+05 6.81694992e+05 -1.07846920e+06 6 3.46987062e+06 -2.98931268e+06 7.81696779e+05 | 3.46987062e+06 -2.98931268e+06 7.81696779e+05 7 -3.21328935e+06 2.82379298e+06 5.63931190e+05 | -3.21328935e+06 2.82379298e+06 5.63931190e+05 8 -5.51323917e+05 -5.16175292e+05 -2.67158772e+05 | -5.51323917e+05 -5.16175292e+05 -2.67158772e+05 9 2.94742653e+05 6.81694992e+05 -1.07846920e+06 | 2.94742653e+05 6.81694992e+05 -1.07846920e+06 10 3.46987062e+06 -2.98931268e+06 7.81696779e+05 | 3.46987062e+06 -2.98931268e+06 7.81696779e+05 11 -3.21328935e+06 2.82379298e+06 5.63931190e+05 | -3.21328935e+06 2.82379298e+06 5.63931190e+05 12 -5.51323917e+05 -5.16175292e+05 -2.67158772e+05 | -5.51323917e+05 -5.16175292e+05 -2.67158772e+05 13 2.94742653e+05 6.81694992e+05 -1.07846920e+06 | 2.94742653e+05 6.81694992e+05 -1.07846920e+06 14 3.46987062e+06 -2.98931268e+06 7.81696779e+05 | 3.46987062e+06 -2.98931268e+06 7.81696779e+05 15 -3.21328935e+06 2.82379298e+06 5.63931190e+05 | -3.21328935e+06 2.82379298e+06 5.63931190e+05 16 -5.51323917e+05 -5.16175292e+05 -2.67158772e+05 | -5.51323917e+05 -5.16175292e+05 -2.67158772e+05 17 2.94742653e+05 6.81694992e+05 -1.07846920e+06 | 2.94742653e+05 6.81694992e+05 -1.07846920e+06 18 3.46987062e+06 -2.98931268e+06 7.81696779e+05 | 3.46987062e+06 -2.98931268e+06 7.81696779e+05 19 -3.21328935e+06 2.82379298e+06 5.63931190e+05 | -3.21328935e+06 2.82379298e+06 5.63931190e+05 20 -5.51323917e+05 -5.16175292e+05 -2.67158772e+05 | -5.51323917e+05 -5.16175292e+05 -2.67158772e+05 21 2.94742653e+05 6.81694992e+05 -1.07846920e+06 | 2.94742653e+05 6.81694992e+05 -1.07846920e+06 22 3.46987062e+06 -2.98931268e+06 7.81696779e+05 | 3.46987062e+06 -2.98931268e+06 7.81696779e+05 23 -3.21328935e+06 2.82379298e+06 5.63931190e+05 | -3.21328935e+06 2.82379298e+06 5.63931190e+05 24 -5.51323917e+05 -5.16175292e+05 -2.67158772e+05 | -5.51323917e+05 -5.16175292e+05 -2.67158772e+05 25 2.94742653e+05 6.81694992e+05 -1.07846920e+06 | 2.94742653e+05 6.81694992e+05 -1.07846920e+06 26 3.46987062e+06 -2.98931268e+06 7.81696779e+05 | 3.46987062e+06 -2.98931268e+06 7.81696779e+05 27 -3.21328935e+06 2.82379298e+06 5.63931190e+05 | -3.21328935e+06 2.82379298e+06 5.63931190e+05 28 -5.51323917e+05 -5.16175292e+05 -2.67158772e+05 | -5.51323917e+05 -5.16175292e+05 -2.67158772e+05 29 2.94742653e+05 6.81694992e+05 -1.07846920e+06 | 2.94742653e+05 6.81694992e+05 -1.07846920e+06 30 3.46987062e+06 -2.98931268e+06 7.81696779e+05 | 3.46987062e+06 -2.98931268e+06 7.81696779e+05 31 -3.21328935e+06 2.82379298e+06 5.63931190e+05 | -3.21328935e+06 2.82379298e+06 5.63931190e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tm, PBC = TTF (Configuration in file "config-Tm-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 80335.7839398 2^p V(r_1,...,r_N) = 80335.7839398 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.04667242e+04 -1.19782507e+04 -3.21614625e+04 | 1.04667242e+04 -1.19782507e+04 -3.21614625e+04 1 5.50019413e+03 8.59846019e+03 -8.79466820e+03 | 5.50019413e+03 8.59846019e+03 -8.79466820e+03 2 -4.44246995e+04 2.58839533e+04 2.31861046e+04 | -4.44246995e+04 2.58839533e+04 2.31861046e+04 3 2.84577812e+04 -2.25041628e+04 1.77700261e+04 | 2.84577812e+04 -2.25041628e+04 1.77700261e+04 4 1.04667242e+04 -1.19782507e+04 -3.21614625e+04 | 1.04667242e+04 -1.19782507e+04 -3.21614625e+04 5 5.50019413e+03 8.59846019e+03 -8.79466820e+03 | 5.50019413e+03 8.59846019e+03 -8.79466820e+03 6 -4.44246995e+04 2.58839533e+04 2.31861046e+04 | -4.44246995e+04 2.58839533e+04 2.31861046e+04 7 2.84577812e+04 -2.25041628e+04 1.77700261e+04 | 2.84577812e+04 -2.25041628e+04 1.77700261e+04 8 1.04667242e+04 -1.19782507e+04 -3.21614625e+04 | 1.04667242e+04 -1.19782507e+04 -3.21614625e+04 9 5.50019413e+03 8.59846019e+03 -8.79466820e+03 | 5.50019413e+03 8.59846019e+03 -8.79466820e+03 10 -4.44246995e+04 2.58839533e+04 2.31861046e+04 | -4.44246995e+04 2.58839533e+04 2.31861046e+04 11 2.84577812e+04 -2.25041628e+04 1.77700261e+04 | 2.84577812e+04 -2.25041628e+04 1.77700261e+04 12 1.04667242e+04 -1.19782507e+04 -3.21614625e+04 | 1.04667242e+04 -1.19782507e+04 -3.21614625e+04 13 5.50019413e+03 8.59846019e+03 -8.79466820e+03 | 5.50019413e+03 8.59846019e+03 -8.79466820e+03 14 -4.44246995e+04 2.58839533e+04 2.31861046e+04 | -4.44246995e+04 2.58839533e+04 2.31861046e+04 15 2.84577812e+04 -2.25041628e+04 1.77700261e+04 | 2.84577812e+04 -2.25041628e+04 1.77700261e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tm, PBC = TFT (Configuration in file "config-Tm-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 56017.6095013 2^p V(r_1,...,r_N) = 56017.6095013 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.81615722e+04 -1.35928808e+04 1.91696258e+04 | -2.81615722e+04 -1.35928808e+04 1.91696258e+04 1 6.84677809e+03 5.27258207e+03 7.17689147e+03 | 6.84677809e+03 5.27258207e+03 7.17689147e+03 2 3.32986308e+04 -2.78833247e+03 -2.08904234e+04 | 3.32986308e+04 -2.78833247e+03 -2.08904234e+04 3 -1.19838368e+04 1.11086312e+04 -5.45609383e+03 | -1.19838368e+04 1.11086312e+04 -5.45609383e+03 4 -2.81615722e+04 -1.35928808e+04 1.91696258e+04 | -2.81615722e+04 -1.35928808e+04 1.91696258e+04 5 6.84677809e+03 5.27258207e+03 7.17689147e+03 | 6.84677809e+03 5.27258207e+03 7.17689147e+03 6 3.32986308e+04 -2.78833247e+03 -2.08904234e+04 | 3.32986308e+04 -2.78833247e+03 -2.08904234e+04 7 -1.19838368e+04 1.11086312e+04 -5.45609383e+03 | -1.19838368e+04 1.11086312e+04 -5.45609383e+03 8 -2.81615722e+04 -1.35928808e+04 1.91696258e+04 | -2.81615722e+04 -1.35928808e+04 1.91696258e+04 9 6.84677809e+03 5.27258207e+03 7.17689147e+03 | 6.84677809e+03 5.27258207e+03 7.17689147e+03 10 3.32986308e+04 -2.78833247e+03 -2.08904234e+04 | 3.32986308e+04 -2.78833247e+03 -2.08904234e+04 11 -1.19838368e+04 1.11086312e+04 -5.45609383e+03 | -1.19838368e+04 1.11086312e+04 -5.45609383e+03 12 -2.81615722e+04 -1.35928808e+04 1.91696258e+04 | -2.81615722e+04 -1.35928808e+04 1.91696258e+04 13 6.84677809e+03 5.27258207e+03 7.17689147e+03 | 6.84677809e+03 5.27258207e+03 7.17689147e+03 14 3.32986308e+04 -2.78833247e+03 -2.08904234e+04 | 3.32986308e+04 -2.78833247e+03 -2.08904234e+04 15 -1.19838368e+04 1.11086312e+04 -5.45609383e+03 | -1.19838368e+04 1.11086312e+04 -5.45609383e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tm, PBC = TFF (Configuration in file "config-Tm-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25507.1422704 2^p V(r_1,...,r_N) = 25507.1422704 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.73659999e+03 -6.69598075e+03 -1.22249978e+04 | -9.73659999e+03 -6.69598075e+03 -1.22249978e+04 1 1.19981155e+04 6.63110445e+03 -2.09317095e+04 | 1.19981155e+04 6.63110445e+03 -2.09317095e+04 2 3.25770104e+04 -2.76489487e+04 1.49087425e+04 | 3.25770104e+04 -2.76489487e+04 1.49087425e+04 3 -3.48385259e+04 2.77138250e+04 1.82479648e+04 | -3.48385259e+04 2.77138250e+04 1.82479648e+04 4 -9.73659999e+03 -6.69598075e+03 -1.22249978e+04 | -9.73659999e+03 -6.69598075e+03 -1.22249978e+04 5 1.19981155e+04 6.63110445e+03 -2.09317095e+04 | 1.19981155e+04 6.63110445e+03 -2.09317095e+04 6 3.25770104e+04 -2.76489487e+04 1.49087425e+04 | 3.25770104e+04 -2.76489487e+04 1.49087425e+04 7 -3.48385259e+04 2.77138250e+04 1.82479648e+04 | -3.48385259e+04 2.77138250e+04 1.82479648e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tm, PBC = FTT (Configuration in file "config-Tm-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 50724.5282959 2^p V(r_1,...,r_N) = 50724.5282959 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.90108650e+03 1.50454193e+04 -7.17187639e+03 | -8.90108650e+03 1.50454193e+04 -7.17187639e+03 1 6.81176166e+03 1.36095441e+04 1.84101774e+03 | 6.81176166e+03 1.36095441e+04 1.84101774e+03 2 8.45713386e+03 -1.30321672e+04 -2.55493185e+03 | 8.45713386e+03 -1.30321672e+04 -2.55493185e+03 3 -6.36780903e+03 -1.56227962e+04 7.88579049e+03 | -6.36780903e+03 -1.56227962e+04 7.88579049e+03 4 -8.90108650e+03 1.50454193e+04 -7.17187639e+03 | -8.90108650e+03 1.50454193e+04 -7.17187639e+03 5 6.81176166e+03 1.36095441e+04 1.84101774e+03 | 6.81176166e+03 1.36095441e+04 1.84101774e+03 6 8.45713386e+03 -1.30321672e+04 -2.55493185e+03 | 8.45713386e+03 -1.30321672e+04 -2.55493185e+03 7 -6.36780903e+03 -1.56227962e+04 7.88579049e+03 | -6.36780903e+03 -1.56227962e+04 7.88579049e+03 8 -8.90108650e+03 1.50454193e+04 -7.17187639e+03 | -8.90108650e+03 1.50454193e+04 -7.17187639e+03 9 6.81176166e+03 1.36095441e+04 1.84101774e+03 | 6.81176166e+03 1.36095441e+04 1.84101774e+03 10 8.45713386e+03 -1.30321672e+04 -2.55493185e+03 | 8.45713386e+03 -1.30321672e+04 -2.55493185e+03 11 -6.36780903e+03 -1.56227962e+04 7.88579049e+03 | -6.36780903e+03 -1.56227962e+04 7.88579049e+03 12 -8.90108650e+03 1.50454193e+04 -7.17187639e+03 | -8.90108650e+03 1.50454193e+04 -7.17187639e+03 13 6.81176166e+03 1.36095441e+04 1.84101774e+03 | 6.81176166e+03 1.36095441e+04 1.84101774e+03 14 8.45713386e+03 -1.30321672e+04 -2.55493185e+03 | 8.45713386e+03 -1.30321672e+04 -2.55493185e+03 15 -6.36780903e+03 -1.56227962e+04 7.88579049e+03 | -6.36780903e+03 -1.56227962e+04 7.88579049e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tm, PBC = FTF (Configuration in file "config-Tm-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 69030.3004099 2^p V(r_1,...,r_N) = 69030.3004099 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.24269387e+04 7.58521280e+03 -2.36111791e+04 | -2.24269387e+04 7.58521280e+03 -2.36111791e+04 1 1.36792662e+04 -1.60350409e+04 -2.14618797e+04 | 1.36792662e+04 -1.60350409e+04 -2.14618797e+04 2 1.21668802e+05 1.44861786e+05 1.84869535e+04 | 1.21668802e+05 1.44861786e+05 1.84869535e+04 3 -1.12921130e+05 -1.36411958e+05 2.65861052e+04 | -1.12921130e+05 -1.36411958e+05 2.65861052e+04 4 -2.24269387e+04 7.58521280e+03 -2.36111791e+04 | -2.24269387e+04 7.58521280e+03 -2.36111791e+04 5 1.36792662e+04 -1.60350409e+04 -2.14618797e+04 | 1.36792662e+04 -1.60350409e+04 -2.14618797e+04 6 1.21668802e+05 1.44861786e+05 1.84869535e+04 | 1.21668802e+05 1.44861786e+05 1.84869535e+04 7 -1.12921130e+05 -1.36411958e+05 2.65861052e+04 | -1.12921130e+05 -1.36411958e+05 2.65861052e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tm, PBC = FFT (Configuration in file "config-Tm-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19909.1129013 2^p V(r_1,...,r_N) = 19909.1129013 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.65157012e+03 -2.08277955e+04 -1.06267736e+04 | -9.65157012e+03 -2.08277955e+04 -1.06267736e+04 1 8.78859297e+03 1.33764067e+04 5.46295551e+03 | 8.78859297e+03 1.33764067e+04 5.46295551e+03 2 8.90436555e+03 -1.31911382e+04 -8.64704776e+03 | 8.90436555e+03 -1.31911382e+04 -8.64704776e+03 3 -8.04138840e+03 2.06425270e+04 1.38108659e+04 | -8.04138840e+03 2.06425270e+04 1.38108659e+04 4 -9.65157012e+03 -2.08277955e+04 -1.06267736e+04 | -9.65157012e+03 -2.08277955e+04 -1.06267736e+04 5 8.78859297e+03 1.33764067e+04 5.46295551e+03 | 8.78859297e+03 1.33764067e+04 5.46295551e+03 6 8.90436555e+03 -1.31911382e+04 -8.64704776e+03 | 8.90436555e+03 -1.31911382e+04 -8.64704776e+03 7 -8.04138840e+03 2.06425270e+04 1.38108659e+04 | -8.04138840e+03 2.06425270e+04 1.38108659e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TTT (Configuration in file "config-U-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 799344783.048 2^p V(r_1,...,r_N) = 799344783.048 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.87819160e+07 -9.19274632e+07 -1.49749881e+08 | -9.87819160e+07 -9.19274632e+07 -1.49749881e+08 1 6.82418930e+08 9.94351622e+07 -6.71555874e+08 | 6.82418930e+08 9.94351622e+07 -6.71555874e+08 2 1.14098338e+08 -1.41304013e+08 6.37611238e+07 | 1.14098338e+08 -1.41304013e+08 6.37611238e+07 3 -6.97735351e+08 1.33796314e+08 7.57544632e+08 | -6.97735351e+08 1.33796314e+08 7.57544632e+08 4 -9.87819160e+07 -9.19274632e+07 -1.49749881e+08 | -9.87819160e+07 -9.19274632e+07 -1.49749881e+08 5 6.82418930e+08 9.94351622e+07 -6.71555874e+08 | 6.82418930e+08 9.94351622e+07 -6.71555874e+08 6 1.14098338e+08 -1.41304013e+08 6.37611238e+07 | 1.14098338e+08 -1.41304013e+08 6.37611238e+07 7 -6.97735351e+08 1.33796314e+08 7.57544632e+08 | -6.97735351e+08 1.33796314e+08 7.57544632e+08 8 -9.87819160e+07 -9.19274632e+07 -1.49749881e+08 | -9.87819160e+07 -9.19274632e+07 -1.49749881e+08 9 6.82418930e+08 9.94351622e+07 -6.71555874e+08 | 6.82418930e+08 9.94351622e+07 -6.71555874e+08 10 1.14098338e+08 -1.41304013e+08 6.37611238e+07 | 1.14098338e+08 -1.41304013e+08 6.37611238e+07 11 -6.97735351e+08 1.33796314e+08 7.57544632e+08 | -6.97735351e+08 1.33796314e+08 7.57544632e+08 12 -9.87819160e+07 -9.19274632e+07 -1.49749881e+08 | -9.87819160e+07 -9.19274632e+07 -1.49749881e+08 13 6.82418930e+08 9.94351622e+07 -6.71555874e+08 | 6.82418930e+08 9.94351622e+07 -6.71555874e+08 14 1.14098338e+08 -1.41304013e+08 6.37611238e+07 | 1.14098338e+08 -1.41304013e+08 6.37611238e+07 15 -6.97735351e+08 1.33796314e+08 7.57544632e+08 | -6.97735351e+08 1.33796314e+08 7.57544632e+08 16 -9.87819160e+07 -9.19274632e+07 -1.49749881e+08 | -9.87819160e+07 -9.19274632e+07 -1.49749881e+08 17 6.82418930e+08 9.94351622e+07 -6.71555874e+08 | 6.82418930e+08 9.94351622e+07 -6.71555874e+08 18 1.14098338e+08 -1.41304013e+08 6.37611238e+07 | 1.14098338e+08 -1.41304013e+08 6.37611238e+07 19 -6.97735351e+08 1.33796314e+08 7.57544632e+08 | -6.97735351e+08 1.33796314e+08 7.57544632e+08 20 -9.87819160e+07 -9.19274632e+07 -1.49749881e+08 | -9.87819160e+07 -9.19274632e+07 -1.49749881e+08 21 6.82418930e+08 9.94351622e+07 -6.71555874e+08 | 6.82418930e+08 9.94351622e+07 -6.71555874e+08 22 1.14098338e+08 -1.41304013e+08 6.37611238e+07 | 1.14098338e+08 -1.41304013e+08 6.37611238e+07 23 -6.97735351e+08 1.33796314e+08 7.57544632e+08 | -6.97735351e+08 1.33796314e+08 7.57544632e+08 24 -9.87819160e+07 -9.19274632e+07 -1.49749881e+08 | -9.87819160e+07 -9.19274632e+07 -1.49749881e+08 25 6.82418930e+08 9.94351622e+07 -6.71555874e+08 | 6.82418930e+08 9.94351622e+07 -6.71555874e+08 26 1.14098338e+08 -1.41304013e+08 6.37611238e+07 | 1.14098338e+08 -1.41304013e+08 6.37611238e+07 27 -6.97735351e+08 1.33796314e+08 7.57544632e+08 | -6.97735351e+08 1.33796314e+08 7.57544632e+08 28 -9.87819160e+07 -9.19274632e+07 -1.49749881e+08 | -9.87819160e+07 -9.19274632e+07 -1.49749881e+08 29 6.82418930e+08 9.94351622e+07 -6.71555874e+08 | 6.82418930e+08 9.94351622e+07 -6.71555874e+08 30 1.14098338e+08 -1.41304013e+08 6.37611238e+07 | 1.14098338e+08 -1.41304013e+08 6.37611238e+07 31 -6.97735351e+08 1.33796314e+08 7.57544632e+08 | -6.97735351e+08 1.33796314e+08 7.57544632e+08 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TTF (Configuration in file "config-U-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 69525.7809963 2^p V(r_1,...,r_N) = 69525.7809963 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.06409733e+04 1.98743041e+04 -7.55261509e+03 | -2.06409733e+04 1.98743041e+04 -7.55261509e+03 1 1.97737639e+04 -1.74176081e+04 -4.50760076e+03 | 1.97737639e+04 -1.74176081e+04 -4.50760076e+03 2 -2.37157697e+04 1.36169571e+04 7.63684735e+03 | -2.37157697e+04 1.36169571e+04 7.63684735e+03 3 2.45829791e+04 -1.60736531e+04 4.42336850e+03 | 2.45829791e+04 -1.60736531e+04 4.42336850e+03 4 -2.06409733e+04 1.98743041e+04 -7.55261509e+03 | -2.06409733e+04 1.98743041e+04 -7.55261509e+03 5 1.97737639e+04 -1.74176081e+04 -4.50760076e+03 | 1.97737639e+04 -1.74176081e+04 -4.50760076e+03 6 -2.37157697e+04 1.36169571e+04 7.63684735e+03 | -2.37157697e+04 1.36169571e+04 7.63684735e+03 7 2.45829791e+04 -1.60736531e+04 4.42336850e+03 | 2.45829791e+04 -1.60736531e+04 4.42336850e+03 8 -2.06409733e+04 1.98743041e+04 -7.55261509e+03 | -2.06409733e+04 1.98743041e+04 -7.55261509e+03 9 1.97737639e+04 -1.74176081e+04 -4.50760076e+03 | 1.97737639e+04 -1.74176081e+04 -4.50760076e+03 10 -2.37157697e+04 1.36169571e+04 7.63684735e+03 | -2.37157697e+04 1.36169571e+04 7.63684735e+03 11 2.45829791e+04 -1.60736531e+04 4.42336850e+03 | 2.45829791e+04 -1.60736531e+04 4.42336850e+03 12 -2.06409733e+04 1.98743041e+04 -7.55261509e+03 | -2.06409733e+04 1.98743041e+04 -7.55261509e+03 13 1.97737639e+04 -1.74176081e+04 -4.50760076e+03 | 1.97737639e+04 -1.74176081e+04 -4.50760076e+03 14 -2.37157697e+04 1.36169571e+04 7.63684735e+03 | -2.37157697e+04 1.36169571e+04 7.63684735e+03 15 2.45829791e+04 -1.60736531e+04 4.42336850e+03 | 2.45829791e+04 -1.60736531e+04 4.42336850e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TFT (Configuration in file "config-U-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 258119.47066 2^p V(r_1,...,r_N) = 258119.47066 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.32306518e+05 -6.10594032e+04 -1.07862120e+05 | -1.32306518e+05 -6.10594032e+04 -1.07862120e+05 1 1.71383962e+04 8.93222076e+04 -5.06721043e+04 | 1.71383962e+04 8.93222076e+04 -5.06721043e+04 2 1.32390224e+05 -5.72142344e+04 1.85677134e+05 | 1.32390224e+05 -5.72142344e+04 1.85677134e+05 3 -1.72221020e+04 2.89514301e+04 -2.71429097e+04 | -1.72221020e+04 2.89514301e+04 -2.71429097e+04 4 -1.32306518e+05 -6.10594032e+04 -1.07862120e+05 | -1.32306518e+05 -6.10594032e+04 -1.07862120e+05 5 1.71383962e+04 8.93222076e+04 -5.06721043e+04 | 1.71383962e+04 8.93222076e+04 -5.06721043e+04 6 1.32390224e+05 -5.72142344e+04 1.85677134e+05 | 1.32390224e+05 -5.72142344e+04 1.85677134e+05 7 -1.72221020e+04 2.89514301e+04 -2.71429097e+04 | -1.72221020e+04 2.89514301e+04 -2.71429097e+04 8 -1.32306518e+05 -6.10594032e+04 -1.07862120e+05 | -1.32306518e+05 -6.10594032e+04 -1.07862120e+05 9 1.71383962e+04 8.93222076e+04 -5.06721043e+04 | 1.71383962e+04 8.93222076e+04 -5.06721043e+04 10 1.32390224e+05 -5.72142344e+04 1.85677134e+05 | 1.32390224e+05 -5.72142344e+04 1.85677134e+05 11 -1.72221020e+04 2.89514301e+04 -2.71429097e+04 | -1.72221020e+04 2.89514301e+04 -2.71429097e+04 12 -1.32306518e+05 -6.10594032e+04 -1.07862120e+05 | -1.32306518e+05 -6.10594032e+04 -1.07862120e+05 13 1.71383962e+04 8.93222076e+04 -5.06721043e+04 | 1.71383962e+04 8.93222076e+04 -5.06721043e+04 14 1.32390224e+05 -5.72142344e+04 1.85677134e+05 | 1.32390224e+05 -5.72142344e+04 1.85677134e+05 15 -1.72221020e+04 2.89514301e+04 -2.71429097e+04 | -1.72221020e+04 2.89514301e+04 -2.71429097e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TFF (Configuration in file "config-U-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 69199.594328 2^p V(r_1,...,r_N) = 69199.594328 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.97107400e+04 -1.02578467e+05 -1.48514299e+04 | 7.97107400e+04 -1.02578467e+05 -1.48514299e+04 1 -8.11690406e+04 1.09428826e+05 -1.19045279e+04 | -8.11690406e+04 1.09428826e+05 -1.19045279e+04 2 3.82123073e+04 -5.94798324e+04 1.28614749e+04 | 3.82123073e+04 -5.94798324e+04 1.28614749e+04 3 -3.67540067e+04 5.26294735e+04 1.38944829e+04 | -3.67540067e+04 5.26294735e+04 1.38944829e+04 4 7.97107400e+04 -1.02578467e+05 -1.48514299e+04 | 7.97107400e+04 -1.02578467e+05 -1.48514299e+04 5 -8.11690406e+04 1.09428826e+05 -1.19045279e+04 | -8.11690406e+04 1.09428826e+05 -1.19045279e+04 6 3.82123073e+04 -5.94798324e+04 1.28614749e+04 | 3.82123073e+04 -5.94798324e+04 1.28614749e+04 7 -3.67540067e+04 5.26294735e+04 1.38944829e+04 | -3.67540067e+04 5.26294735e+04 1.38944829e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FTT (Configuration in file "config-U-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 127139.543227 2^p V(r_1,...,r_N) = 127139.543227 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.57092743e+04 -6.40272497e+04 -7.06208374e+04 | -1.57092743e+04 -6.40272497e+04 -7.06208374e+04 1 1.32635519e+04 3.25931588e+04 2.64496973e+04 | 1.32635519e+04 3.25931588e+04 2.64496973e+04 2 1.97551500e+04 -4.41874119e+04 -1.92500379e+04 | 1.97551500e+04 -4.41874119e+04 -1.92500379e+04 3 -1.73094276e+04 7.56215028e+04 6.34211780e+04 | -1.73094276e+04 7.56215028e+04 6.34211780e+04 4 -1.57092743e+04 -6.40272497e+04 -7.06208374e+04 | -1.57092743e+04 -6.40272497e+04 -7.06208374e+04 5 1.32635519e+04 3.25931588e+04 2.64496973e+04 | 1.32635519e+04 3.25931588e+04 2.64496973e+04 6 1.97551500e+04 -4.41874119e+04 -1.92500379e+04 | 1.97551500e+04 -4.41874119e+04 -1.92500379e+04 7 -1.73094276e+04 7.56215028e+04 6.34211780e+04 | -1.73094276e+04 7.56215028e+04 6.34211780e+04 8 -1.57092743e+04 -6.40272497e+04 -7.06208374e+04 | -1.57092743e+04 -6.40272497e+04 -7.06208374e+04 9 1.32635519e+04 3.25931588e+04 2.64496973e+04 | 1.32635519e+04 3.25931588e+04 2.64496973e+04 10 1.97551500e+04 -4.41874119e+04 -1.92500379e+04 | 1.97551500e+04 -4.41874119e+04 -1.92500379e+04 11 -1.73094276e+04 7.56215028e+04 6.34211780e+04 | -1.73094276e+04 7.56215028e+04 6.34211780e+04 12 -1.57092743e+04 -6.40272497e+04 -7.06208374e+04 | -1.57092743e+04 -6.40272497e+04 -7.06208374e+04 13 1.32635519e+04 3.25931588e+04 2.64496973e+04 | 1.32635519e+04 3.25931588e+04 2.64496973e+04 14 1.97551500e+04 -4.41874119e+04 -1.92500379e+04 | 1.97551500e+04 -4.41874119e+04 -1.92500379e+04 15 -1.73094276e+04 7.56215028e+04 6.34211780e+04 | -1.73094276e+04 7.56215028e+04 6.34211780e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FTF (Configuration in file "config-U-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 43455.5537914 2^p V(r_1,...,r_N) = 43455.5537914 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.57433963e+04 -3.36070010e+04 -4.56022880e+04 | -1.57433963e+04 -3.36070010e+04 -4.56022880e+04 1 9.94830371e+03 9.61844105e+03 -2.54913953e+04 | 9.94830371e+03 9.61844105e+03 -2.54913953e+04 2 3.00398672e+04 -2.34834800e+04 2.00740409e+04 | 3.00398672e+04 -2.34834800e+04 2.00740409e+04 3 -2.42447745e+04 4.74720400e+04 5.10196423e+04 | -2.42447745e+04 4.74720400e+04 5.10196423e+04 4 -1.57433963e+04 -3.36070010e+04 -4.56022880e+04 | -1.57433963e+04 -3.36070010e+04 -4.56022880e+04 5 9.94830371e+03 9.61844105e+03 -2.54913953e+04 | 9.94830371e+03 9.61844105e+03 -2.54913953e+04 6 3.00398672e+04 -2.34834800e+04 2.00740409e+04 | 3.00398672e+04 -2.34834800e+04 2.00740409e+04 7 -2.42447745e+04 4.74720400e+04 5.10196423e+04 | -2.42447745e+04 4.74720400e+04 5.10196423e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FFT (Configuration in file "config-U-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 107179.58544 2^p V(r_1,...,r_N) = 107179.58544 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.49800242e+05 -4.08766343e+04 -1.17885027e+05 | -1.49800242e+05 -4.08766343e+04 -1.17885027e+05 1 5.97943957e+04 8.06002955e+04 -6.10124105e+04 | 5.97943957e+04 8.06002955e+04 -6.10124105e+04 2 1.20536151e+05 -8.62415670e+04 1.54388457e+05 | 1.20536151e+05 -8.62415670e+04 1.54388457e+05 3 -3.05303049e+04 4.65179057e+04 2.45089808e+04 | -3.05303049e+04 4.65179057e+04 2.45089808e+04 4 -1.49800242e+05 -4.08766343e+04 -1.17885027e+05 | -1.49800242e+05 -4.08766343e+04 -1.17885027e+05 5 5.97943957e+04 8.06002955e+04 -6.10124105e+04 | 5.97943957e+04 8.06002955e+04 -6.10124105e+04 6 1.20536151e+05 -8.62415670e+04 1.54388457e+05 | 1.20536151e+05 -8.62415670e+04 1.54388457e+05 7 -3.05303049e+04 4.65179057e+04 2.45089808e+04 | -3.05303049e+04 4.65179057e+04 2.45089808e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTT (Configuration in file "config-V-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 637961409.78 2^p V(r_1,...,r_N) = 637961409.78 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.61321720e+08 5.74170382e+07 -8.11844216e+08 | -6.61321720e+08 5.74170382e+07 -8.11844216e+08 1 2.21705191e+07 1.12323871e+07 -1.61220280e+07 | 2.21705191e+07 1.12323871e+07 -1.61220280e+07 2 7.02239485e+08 -2.25452741e+08 7.60676888e+08 | 7.02239485e+08 -2.25452741e+08 7.60676888e+08 3 -6.30882850e+07 1.56803316e+08 6.72893566e+07 | -6.30882850e+07 1.56803316e+08 6.72893566e+07 4 -6.61321720e+08 5.74170382e+07 -8.11844216e+08 | -6.61321720e+08 5.74170382e+07 -8.11844216e+08 5 2.21705191e+07 1.12323871e+07 -1.61220280e+07 | 2.21705191e+07 1.12323871e+07 -1.61220280e+07 6 7.02239485e+08 -2.25452741e+08 7.60676888e+08 | 7.02239485e+08 -2.25452741e+08 7.60676888e+08 7 -6.30882850e+07 1.56803316e+08 6.72893566e+07 | -6.30882850e+07 1.56803316e+08 6.72893566e+07 8 -6.61321720e+08 5.74170382e+07 -8.11844216e+08 | -6.61321720e+08 5.74170382e+07 -8.11844216e+08 9 2.21705191e+07 1.12323871e+07 -1.61220280e+07 | 2.21705191e+07 1.12323871e+07 -1.61220280e+07 10 7.02239485e+08 -2.25452741e+08 7.60676888e+08 | 7.02239485e+08 -2.25452741e+08 7.60676888e+08 11 -6.30882850e+07 1.56803316e+08 6.72893566e+07 | -6.30882850e+07 1.56803316e+08 6.72893566e+07 12 -6.61321720e+08 5.74170382e+07 -8.11844216e+08 | -6.61321720e+08 5.74170382e+07 -8.11844216e+08 13 2.21705191e+07 1.12323871e+07 -1.61220280e+07 | 2.21705191e+07 1.12323871e+07 -1.61220280e+07 14 7.02239485e+08 -2.25452741e+08 7.60676888e+08 | 7.02239485e+08 -2.25452741e+08 7.60676888e+08 15 -6.30882850e+07 1.56803316e+08 6.72893566e+07 | -6.30882850e+07 1.56803316e+08 6.72893566e+07 16 -6.61321720e+08 5.74170382e+07 -8.11844216e+08 | -6.61321720e+08 5.74170382e+07 -8.11844216e+08 17 2.21705191e+07 1.12323871e+07 -1.61220280e+07 | 2.21705191e+07 1.12323871e+07 -1.61220280e+07 18 7.02239485e+08 -2.25452741e+08 7.60676888e+08 | 7.02239485e+08 -2.25452741e+08 7.60676888e+08 19 -6.30882850e+07 1.56803316e+08 6.72893566e+07 | -6.30882850e+07 1.56803316e+08 6.72893566e+07 20 -6.61321720e+08 5.74170382e+07 -8.11844216e+08 | -6.61321720e+08 5.74170382e+07 -8.11844216e+08 21 2.21705191e+07 1.12323871e+07 -1.61220280e+07 | 2.21705191e+07 1.12323871e+07 -1.61220280e+07 22 7.02239485e+08 -2.25452741e+08 7.60676888e+08 | 7.02239485e+08 -2.25452741e+08 7.60676888e+08 23 -6.30882850e+07 1.56803316e+08 6.72893566e+07 | -6.30882850e+07 1.56803316e+08 6.72893566e+07 24 -6.61321720e+08 5.74170382e+07 -8.11844216e+08 | -6.61321720e+08 5.74170382e+07 -8.11844216e+08 25 2.21705191e+07 1.12323871e+07 -1.61220280e+07 | 2.21705191e+07 1.12323871e+07 -1.61220280e+07 26 7.02239485e+08 -2.25452741e+08 7.60676888e+08 | 7.02239485e+08 -2.25452741e+08 7.60676888e+08 27 -6.30882850e+07 1.56803316e+08 6.72893566e+07 | -6.30882850e+07 1.56803316e+08 6.72893566e+07 28 -6.61321720e+08 5.74170382e+07 -8.11844216e+08 | -6.61321720e+08 5.74170382e+07 -8.11844216e+08 29 2.21705191e+07 1.12323871e+07 -1.61220280e+07 | 2.21705191e+07 1.12323871e+07 -1.61220280e+07 30 7.02239485e+08 -2.25452741e+08 7.60676888e+08 | 7.02239485e+08 -2.25452741e+08 7.60676888e+08 31 -6.30882850e+07 1.56803316e+08 6.72893566e+07 | -6.30882850e+07 1.56803316e+08 6.72893566e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTF (Configuration in file "config-V-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8862.91711651 2^p V(r_1,...,r_N) = 8862.91711651 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.65081039e+03 2.57217815e+03 -1.42045470e+03 | -1.65081039e+03 2.57217815e+03 -1.42045470e+03 1 1.95263779e+03 -2.84548235e+03 -1.17597049e+03 | 1.95263779e+03 -2.84548235e+03 -1.17597049e+03 2 1.47547832e+03 2.75292508e+03 1.26933582e+03 | 1.47547832e+03 2.75292508e+03 1.26933582e+03 3 -1.77730572e+03 -2.47962088e+03 1.32708937e+03 | -1.77730572e+03 -2.47962088e+03 1.32708937e+03 4 -1.65081039e+03 2.57217815e+03 -1.42045470e+03 | -1.65081039e+03 2.57217815e+03 -1.42045470e+03 5 1.95263779e+03 -2.84548235e+03 -1.17597049e+03 | 1.95263779e+03 -2.84548235e+03 -1.17597049e+03 6 1.47547832e+03 2.75292508e+03 1.26933582e+03 | 1.47547832e+03 2.75292508e+03 1.26933582e+03 7 -1.77730572e+03 -2.47962088e+03 1.32708937e+03 | -1.77730572e+03 -2.47962088e+03 1.32708937e+03 8 -1.65081039e+03 2.57217815e+03 -1.42045470e+03 | -1.65081039e+03 2.57217815e+03 -1.42045470e+03 9 1.95263779e+03 -2.84548235e+03 -1.17597049e+03 | 1.95263779e+03 -2.84548235e+03 -1.17597049e+03 10 1.47547832e+03 2.75292508e+03 1.26933582e+03 | 1.47547832e+03 2.75292508e+03 1.26933582e+03 11 -1.77730572e+03 -2.47962088e+03 1.32708937e+03 | -1.77730572e+03 -2.47962088e+03 1.32708937e+03 12 -1.65081039e+03 2.57217815e+03 -1.42045470e+03 | -1.65081039e+03 2.57217815e+03 -1.42045470e+03 13 1.95263779e+03 -2.84548235e+03 -1.17597049e+03 | 1.95263779e+03 -2.84548235e+03 -1.17597049e+03 14 1.47547832e+03 2.75292508e+03 1.26933582e+03 | 1.47547832e+03 2.75292508e+03 1.26933582e+03 15 -1.77730572e+03 -2.47962088e+03 1.32708937e+03 | -1.77730572e+03 -2.47962088e+03 1.32708937e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFT (Configuration in file "config-V-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 48844.253289 2^p V(r_1,...,r_N) = 48844.253289 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.15205100e+04 -1.67603375e+04 -2.23189943e+04 | -3.15205100e+04 -1.67603375e+04 -2.23189943e+04 1 1.21194883e+04 2.28463997e+04 -6.51335726e+03 | 1.21194883e+04 2.28463997e+04 -6.51335726e+03 2 2.02929841e+04 -1.23004294e+04 3.37512576e+04 | 2.02929841e+04 -1.23004294e+04 3.37512576e+04 3 -8.91962309e+02 6.21436719e+03 -4.91890604e+03 | -8.91962309e+02 6.21436719e+03 -4.91890604e+03 4 -3.15205100e+04 -1.67603375e+04 -2.23189943e+04 | -3.15205100e+04 -1.67603375e+04 -2.23189943e+04 5 1.21194883e+04 2.28463997e+04 -6.51335726e+03 | 1.21194883e+04 2.28463997e+04 -6.51335726e+03 6 2.02929841e+04 -1.23004294e+04 3.37512576e+04 | 2.02929841e+04 -1.23004294e+04 3.37512576e+04 7 -8.91962309e+02 6.21436719e+03 -4.91890604e+03 | -8.91962309e+02 6.21436719e+03 -4.91890604e+03 8 -3.15205100e+04 -1.67603375e+04 -2.23189943e+04 | -3.15205100e+04 -1.67603375e+04 -2.23189943e+04 9 1.21194883e+04 2.28463997e+04 -6.51335726e+03 | 1.21194883e+04 2.28463997e+04 -6.51335726e+03 10 2.02929841e+04 -1.23004294e+04 3.37512576e+04 | 2.02929841e+04 -1.23004294e+04 3.37512576e+04 11 -8.91962309e+02 6.21436719e+03 -4.91890604e+03 | -8.91962309e+02 6.21436719e+03 -4.91890604e+03 12 -3.15205100e+04 -1.67603375e+04 -2.23189943e+04 | -3.15205100e+04 -1.67603375e+04 -2.23189943e+04 13 1.21194883e+04 2.28463997e+04 -6.51335726e+03 | 1.21194883e+04 2.28463997e+04 -6.51335726e+03 14 2.02929841e+04 -1.23004294e+04 3.37512576e+04 | 2.02929841e+04 -1.23004294e+04 3.37512576e+04 15 -8.91962309e+02 6.21436719e+03 -4.91890604e+03 | -8.91962309e+02 6.21436719e+03 -4.91890604e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFF (Configuration in file "config-V-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12747.398788 2^p V(r_1,...,r_N) = 12747.398788 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.92573557e+03 -1.24867222e+04 -1.87149019e+03 | 2.92573557e+03 -1.24867222e+04 -1.87149019e+03 1 -1.40226421e+03 9.18518201e+03 -5.70814188e+03 | -1.40226421e+03 9.18518201e+03 -5.70814188e+03 2 -1.07223502e+04 -1.35135981e+04 3.42440938e+03 | -1.07223502e+04 -1.35135981e+04 3.42440938e+03 3 9.19887880e+03 1.68151383e+04 4.15522270e+03 | 9.19887880e+03 1.68151383e+04 4.15522270e+03 4 2.92573557e+03 -1.24867222e+04 -1.87149019e+03 | 2.92573557e+03 -1.24867222e+04 -1.87149019e+03 5 -1.40226421e+03 9.18518201e+03 -5.70814188e+03 | -1.40226421e+03 9.18518201e+03 -5.70814188e+03 6 -1.07223502e+04 -1.35135981e+04 3.42440938e+03 | -1.07223502e+04 -1.35135981e+04 3.42440938e+03 7 9.19887880e+03 1.68151383e+04 4.15522270e+03 | 9.19887880e+03 1.68151383e+04 4.15522270e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTT (Configuration in file "config-V-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 27069.4938083 2^p V(r_1,...,r_N) = 27069.4938083 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.60845731e+03 -1.51925142e+04 -1.22430071e+04 | -6.60845731e+03 -1.51925142e+04 -1.22430071e+04 1 1.01785492e+04 -7.69923282e+02 -1.11545640e+04 | 1.01785492e+04 -7.69923282e+02 -1.11545640e+04 2 3.30219365e+03 4.68544387e+03 5.39177504e+03 | 3.30219365e+03 4.68544387e+03 5.39177504e+03 3 -6.87228552e+03 1.12769936e+04 1.80057961e+04 | -6.87228552e+03 1.12769936e+04 1.80057961e+04 4 -6.60845731e+03 -1.51925142e+04 -1.22430071e+04 | -6.60845731e+03 -1.51925142e+04 -1.22430071e+04 5 1.01785492e+04 -7.69923282e+02 -1.11545640e+04 | 1.01785492e+04 -7.69923282e+02 -1.11545640e+04 6 3.30219365e+03 4.68544387e+03 5.39177504e+03 | 3.30219365e+03 4.68544387e+03 5.39177504e+03 7 -6.87228552e+03 1.12769936e+04 1.80057961e+04 | -6.87228552e+03 1.12769936e+04 1.80057961e+04 8 -6.60845731e+03 -1.51925142e+04 -1.22430071e+04 | -6.60845731e+03 -1.51925142e+04 -1.22430071e+04 9 1.01785492e+04 -7.69923282e+02 -1.11545640e+04 | 1.01785492e+04 -7.69923282e+02 -1.11545640e+04 10 3.30219365e+03 4.68544387e+03 5.39177504e+03 | 3.30219365e+03 4.68544387e+03 5.39177504e+03 11 -6.87228552e+03 1.12769936e+04 1.80057961e+04 | -6.87228552e+03 1.12769936e+04 1.80057961e+04 12 -6.60845731e+03 -1.51925142e+04 -1.22430071e+04 | -6.60845731e+03 -1.51925142e+04 -1.22430071e+04 13 1.01785492e+04 -7.69923282e+02 -1.11545640e+04 | 1.01785492e+04 -7.69923282e+02 -1.11545640e+04 14 3.30219365e+03 4.68544387e+03 5.39177504e+03 | 3.30219365e+03 4.68544387e+03 5.39177504e+03 15 -6.87228552e+03 1.12769936e+04 1.80057961e+04 | -6.87228552e+03 1.12769936e+04 1.80057961e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTF (Configuration in file "config-V-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2917.58830853 2^p V(r_1,...,r_N) = 2917.58830853 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.04179338e+03 -2.16948349e+03 -9.50124012e+02 | -3.04179338e+03 -2.16948349e+03 -9.50124012e+02 1 3.02167808e+03 3.78721362e+03 -2.99937187e+03 | 3.02167808e+03 3.78721362e+03 -2.99937187e+03 2 1.28453169e+03 -2.22833056e+03 3.05318962e+03 | 1.28453169e+03 -2.22833056e+03 3.05318962e+03 3 -1.26441639e+03 6.10600428e+02 8.96306262e+02 | -1.26441639e+03 6.10600428e+02 8.96306262e+02 4 -3.04179338e+03 -2.16948349e+03 -9.50124012e+02 | -3.04179338e+03 -2.16948349e+03 -9.50124012e+02 5 3.02167808e+03 3.78721362e+03 -2.99937187e+03 | 3.02167808e+03 3.78721362e+03 -2.99937187e+03 6 1.28453169e+03 -2.22833056e+03 3.05318962e+03 | 1.28453169e+03 -2.22833056e+03 3.05318962e+03 7 -1.26441639e+03 6.10600428e+02 8.96306262e+02 | -1.26441639e+03 6.10600428e+02 8.96306262e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FFT (Configuration in file "config-V-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1752.93838867 2^p V(r_1,...,r_N) = 1752.93838867 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.03151121e+03 -1.13345601e+03 -7.53469094e+02 | -1.03151121e+03 -1.13345601e+03 -7.53469094e+02 1 5.17942100e+02 1.29099690e+03 -2.30600689e+02 | 5.17942100e+02 1.29099690e+03 -2.30600689e+02 2 1.82848349e+03 -1.72864170e+03 5.98306595e+02 | 1.82848349e+03 -1.72864170e+03 5.98306595e+02 3 -1.31491438e+03 1.57110081e+03 3.85763188e+02 | -1.31491438e+03 1.57110081e+03 3.85763188e+02 4 -1.03151121e+03 -1.13345601e+03 -7.53469094e+02 | -1.03151121e+03 -1.13345601e+03 -7.53469094e+02 5 5.17942100e+02 1.29099690e+03 -2.30600689e+02 | 5.17942100e+02 1.29099690e+03 -2.30600689e+02 6 1.82848349e+03 -1.72864170e+03 5.98306595e+02 | 1.82848349e+03 -1.72864170e+03 5.98306595e+02 7 -1.31491438e+03 1.57110081e+03 3.85763188e+02 | -1.31491438e+03 1.57110081e+03 3.85763188e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TTT (Configuration in file "config-W-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 96340174.145 2^p V(r_1,...,r_N) = 96340174.145 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.78689061e+07 -1.43701485e+07 -3.07236308e+07 | -1.78689061e+07 -1.43701485e+07 -3.07236308e+07 1 9.36232139e+06 1.17048443e+07 -3.02172179e+06 | 9.36232139e+06 1.17048443e+07 -3.02172179e+06 2 6.94666547e+07 -6.01522347e+07 2.17227411e+07 | 6.94666547e+07 -6.01522347e+07 2.17227411e+07 3 -6.09600700e+07 6.28175389e+07 1.20226115e+07 | -6.09600700e+07 6.28175389e+07 1.20226115e+07 4 -1.78689061e+07 -1.43701485e+07 -3.07236308e+07 | -1.78689061e+07 -1.43701485e+07 -3.07236308e+07 5 9.36232139e+06 1.17048443e+07 -3.02172179e+06 | 9.36232139e+06 1.17048443e+07 -3.02172179e+06 6 6.94666547e+07 -6.01522347e+07 2.17227411e+07 | 6.94666547e+07 -6.01522347e+07 2.17227411e+07 7 -6.09600700e+07 6.28175389e+07 1.20226115e+07 | -6.09600700e+07 6.28175389e+07 1.20226115e+07 8 -1.78689061e+07 -1.43701485e+07 -3.07236308e+07 | -1.78689061e+07 -1.43701485e+07 -3.07236308e+07 9 9.36232139e+06 1.17048443e+07 -3.02172179e+06 | 9.36232139e+06 1.17048443e+07 -3.02172179e+06 10 6.94666547e+07 -6.01522347e+07 2.17227411e+07 | 6.94666547e+07 -6.01522347e+07 2.17227411e+07 11 -6.09600700e+07 6.28175389e+07 1.20226115e+07 | -6.09600700e+07 6.28175389e+07 1.20226115e+07 12 -1.78689061e+07 -1.43701485e+07 -3.07236308e+07 | -1.78689061e+07 -1.43701485e+07 -3.07236308e+07 13 9.36232139e+06 1.17048443e+07 -3.02172179e+06 | 9.36232139e+06 1.17048443e+07 -3.02172179e+06 14 6.94666547e+07 -6.01522347e+07 2.17227411e+07 | 6.94666547e+07 -6.01522347e+07 2.17227411e+07 15 -6.09600700e+07 6.28175389e+07 1.20226115e+07 | -6.09600700e+07 6.28175389e+07 1.20226115e+07 16 -1.78689061e+07 -1.43701485e+07 -3.07236308e+07 | -1.78689061e+07 -1.43701485e+07 -3.07236308e+07 17 9.36232139e+06 1.17048443e+07 -3.02172179e+06 | 9.36232139e+06 1.17048443e+07 -3.02172179e+06 18 6.94666547e+07 -6.01522347e+07 2.17227411e+07 | 6.94666547e+07 -6.01522347e+07 2.17227411e+07 19 -6.09600700e+07 6.28175389e+07 1.20226115e+07 | -6.09600700e+07 6.28175389e+07 1.20226115e+07 20 -1.78689061e+07 -1.43701485e+07 -3.07236308e+07 | -1.78689061e+07 -1.43701485e+07 -3.07236308e+07 21 9.36232139e+06 1.17048443e+07 -3.02172179e+06 | 9.36232139e+06 1.17048443e+07 -3.02172179e+06 22 6.94666547e+07 -6.01522347e+07 2.17227411e+07 | 6.94666547e+07 -6.01522347e+07 2.17227411e+07 23 -6.09600700e+07 6.28175389e+07 1.20226115e+07 | -6.09600700e+07 6.28175389e+07 1.20226115e+07 24 -1.78689061e+07 -1.43701485e+07 -3.07236308e+07 | -1.78689061e+07 -1.43701485e+07 -3.07236308e+07 25 9.36232139e+06 1.17048443e+07 -3.02172179e+06 | 9.36232139e+06 1.17048443e+07 -3.02172179e+06 26 6.94666547e+07 -6.01522347e+07 2.17227411e+07 | 6.94666547e+07 -6.01522347e+07 2.17227411e+07 27 -6.09600700e+07 6.28175389e+07 1.20226115e+07 | -6.09600700e+07 6.28175389e+07 1.20226115e+07 28 -1.78689061e+07 -1.43701485e+07 -3.07236308e+07 | -1.78689061e+07 -1.43701485e+07 -3.07236308e+07 29 9.36232139e+06 1.17048443e+07 -3.02172179e+06 | 9.36232139e+06 1.17048443e+07 -3.02172179e+06 30 6.94666547e+07 -6.01522347e+07 2.17227411e+07 | 6.94666547e+07 -6.01522347e+07 2.17227411e+07 31 -6.09600700e+07 6.28175389e+07 1.20226115e+07 | -6.09600700e+07 6.28175389e+07 1.20226115e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TTF (Configuration in file "config-W-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 88144.8407915 2^p V(r_1,...,r_N) = 88144.8407915 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.12050031e+04 1.41679406e+04 -3.84485462e+04 | 3.12050031e+04 1.41679406e+04 -3.84485462e+04 1 -1.32073686e+04 -2.79345421e+04 -2.32130999e+04 | -1.32073686e+04 -2.79345421e+04 -2.32130999e+04 2 -2.86269116e+04 3.51324014e+03 4.48745894e+04 | -2.86269116e+04 3.51324014e+03 4.48745894e+04 3 1.06292770e+04 1.02533614e+04 1.67870567e+04 | 1.06292770e+04 1.02533614e+04 1.67870567e+04 4 3.12050031e+04 1.41679406e+04 -3.84485462e+04 | 3.12050031e+04 1.41679406e+04 -3.84485462e+04 5 -1.32073686e+04 -2.79345421e+04 -2.32130999e+04 | -1.32073686e+04 -2.79345421e+04 -2.32130999e+04 6 -2.86269116e+04 3.51324014e+03 4.48745894e+04 | -2.86269116e+04 3.51324014e+03 4.48745894e+04 7 1.06292770e+04 1.02533614e+04 1.67870567e+04 | 1.06292770e+04 1.02533614e+04 1.67870567e+04 8 3.12050031e+04 1.41679406e+04 -3.84485462e+04 | 3.12050031e+04 1.41679406e+04 -3.84485462e+04 9 -1.32073686e+04 -2.79345421e+04 -2.32130999e+04 | -1.32073686e+04 -2.79345421e+04 -2.32130999e+04 10 -2.86269116e+04 3.51324014e+03 4.48745894e+04 | -2.86269116e+04 3.51324014e+03 4.48745894e+04 11 1.06292770e+04 1.02533614e+04 1.67870567e+04 | 1.06292770e+04 1.02533614e+04 1.67870567e+04 12 3.12050031e+04 1.41679406e+04 -3.84485462e+04 | 3.12050031e+04 1.41679406e+04 -3.84485462e+04 13 -1.32073686e+04 -2.79345421e+04 -2.32130999e+04 | -1.32073686e+04 -2.79345421e+04 -2.32130999e+04 14 -2.86269116e+04 3.51324014e+03 4.48745894e+04 | -2.86269116e+04 3.51324014e+03 4.48745894e+04 15 1.06292770e+04 1.02533614e+04 1.67870567e+04 | 1.06292770e+04 1.02533614e+04 1.67870567e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TFT (Configuration in file "config-W-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 280771.653338 2^p V(r_1,...,r_N) = 280771.653338 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.30974134e+03 -3.44256122e+04 2.38464220e+04 | -1.30974134e+03 -3.44256122e+04 2.38464220e+04 1 -4.72228534e+04 2.25851698e+05 2.03681785e+05 | -4.72228534e+04 2.25851698e+05 2.03681785e+05 2 -2.54558887e+04 -2.79759943e+05 -1.98734859e+05 | -2.54558887e+04 -2.79759943e+05 -1.98734859e+05 3 7.39884835e+04 8.83338573e+04 -2.87933485e+04 | 7.39884835e+04 8.83338573e+04 -2.87933485e+04 4 -1.30974134e+03 -3.44256122e+04 2.38464220e+04 | -1.30974134e+03 -3.44256122e+04 2.38464220e+04 5 -4.72228534e+04 2.25851698e+05 2.03681785e+05 | -4.72228534e+04 2.25851698e+05 2.03681785e+05 6 -2.54558887e+04 -2.79759943e+05 -1.98734859e+05 | -2.54558887e+04 -2.79759943e+05 -1.98734859e+05 7 7.39884835e+04 8.83338573e+04 -2.87933485e+04 | 7.39884835e+04 8.83338573e+04 -2.87933485e+04 8 -1.30974134e+03 -3.44256122e+04 2.38464220e+04 | -1.30974134e+03 -3.44256122e+04 2.38464220e+04 9 -4.72228534e+04 2.25851698e+05 2.03681785e+05 | -4.72228534e+04 2.25851698e+05 2.03681785e+05 10 -2.54558887e+04 -2.79759943e+05 -1.98734859e+05 | -2.54558887e+04 -2.79759943e+05 -1.98734859e+05 11 7.39884835e+04 8.83338573e+04 -2.87933485e+04 | 7.39884835e+04 8.83338573e+04 -2.87933485e+04 12 -1.30974134e+03 -3.44256122e+04 2.38464220e+04 | -1.30974134e+03 -3.44256122e+04 2.38464220e+04 13 -4.72228534e+04 2.25851698e+05 2.03681785e+05 | -4.72228534e+04 2.25851698e+05 2.03681785e+05 14 -2.54558887e+04 -2.79759943e+05 -1.98734859e+05 | -2.54558887e+04 -2.79759943e+05 -1.98734859e+05 15 7.39884835e+04 8.83338573e+04 -2.87933485e+04 | 7.39884835e+04 8.83338573e+04 -2.87933485e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TFF (Configuration in file "config-W-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9682.56226495 2^p V(r_1,...,r_N) = 9682.56226495 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.32516744e+03 -3.12158623e+03 -7.04590031e+03 | 4.32516744e+03 -3.12158623e+03 -7.04590031e+03 1 -6.89830076e+03 3.31629164e+03 -9.74610620e+03 | -6.89830076e+03 3.31629164e+03 -9.74610620e+03 2 -6.04408075e+03 -7.00157128e+03 7.44733332e+03 | -6.04408075e+03 -7.00157128e+03 7.44733332e+03 3 8.61721406e+03 6.80686587e+03 9.34467319e+03 | 8.61721406e+03 6.80686587e+03 9.34467319e+03 4 4.32516744e+03 -3.12158623e+03 -7.04590031e+03 | 4.32516744e+03 -3.12158623e+03 -7.04590031e+03 5 -6.89830076e+03 3.31629164e+03 -9.74610620e+03 | -6.89830076e+03 3.31629164e+03 -9.74610620e+03 6 -6.04408075e+03 -7.00157128e+03 7.44733332e+03 | -6.04408075e+03 -7.00157128e+03 7.44733332e+03 7 8.61721406e+03 6.80686587e+03 9.34467319e+03 | 8.61721406e+03 6.80686587e+03 9.34467319e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FTT (Configuration in file "config-W-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 457626.017118 2^p V(r_1,...,r_N) = 457626.017118 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.24371810e+04 -7.41643016e+04 4.99821898e+04 | -8.24371810e+04 -7.41643016e+04 4.99821898e+04 1 1.36955884e+05 3.37543985e+05 3.74527294e+05 | 1.36955884e+05 3.37543985e+05 3.74527294e+05 2 1.41989177e+05 -3.51033590e+05 -3.22749893e+05 | 1.41989177e+05 -3.51033590e+05 -3.22749893e+05 3 -1.96507880e+05 8.76539066e+04 -1.01759590e+05 | -1.96507880e+05 8.76539066e+04 -1.01759590e+05 4 -8.24371810e+04 -7.41643016e+04 4.99821898e+04 | -8.24371810e+04 -7.41643016e+04 4.99821898e+04 5 1.36955884e+05 3.37543985e+05 3.74527294e+05 | 1.36955884e+05 3.37543985e+05 3.74527294e+05 6 1.41989177e+05 -3.51033590e+05 -3.22749893e+05 | 1.41989177e+05 -3.51033590e+05 -3.22749893e+05 7 -1.96507880e+05 8.76539066e+04 -1.01759590e+05 | -1.96507880e+05 8.76539066e+04 -1.01759590e+05 8 -8.24371810e+04 -7.41643016e+04 4.99821898e+04 | -8.24371810e+04 -7.41643016e+04 4.99821898e+04 9 1.36955884e+05 3.37543985e+05 3.74527294e+05 | 1.36955884e+05 3.37543985e+05 3.74527294e+05 10 1.41989177e+05 -3.51033590e+05 -3.22749893e+05 | 1.41989177e+05 -3.51033590e+05 -3.22749893e+05 11 -1.96507880e+05 8.76539066e+04 -1.01759590e+05 | -1.96507880e+05 8.76539066e+04 -1.01759590e+05 12 -8.24371810e+04 -7.41643016e+04 4.99821898e+04 | -8.24371810e+04 -7.41643016e+04 4.99821898e+04 13 1.36955884e+05 3.37543985e+05 3.74527294e+05 | 1.36955884e+05 3.37543985e+05 3.74527294e+05 14 1.41989177e+05 -3.51033590e+05 -3.22749893e+05 | 1.41989177e+05 -3.51033590e+05 -3.22749893e+05 15 -1.96507880e+05 8.76539066e+04 -1.01759590e+05 | -1.96507880e+05 8.76539066e+04 -1.01759590e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FTF (Configuration in file "config-W-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 97614.8145717 2^p V(r_1,...,r_N) = 97614.8145717 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.91731453e+04 -3.48572439e+04 -1.09740606e+04 | -4.91731453e+04 -3.48572439e+04 -1.09740606e+04 1 4.66524781e+04 3.85563668e+04 -2.47965688e+04 | 4.66524781e+04 3.85563668e+04 -2.47965688e+04 2 1.52894793e+05 -1.82270226e+05 -1.42462322e+04 | 1.52894793e+05 -1.82270226e+05 -1.42462322e+04 3 -1.50374126e+05 1.78571103e+05 5.00168616e+04 | -1.50374126e+05 1.78571103e+05 5.00168616e+04 4 -4.91731453e+04 -3.48572439e+04 -1.09740606e+04 | -4.91731453e+04 -3.48572439e+04 -1.09740606e+04 5 4.66524781e+04 3.85563668e+04 -2.47965688e+04 | 4.66524781e+04 3.85563668e+04 -2.47965688e+04 6 1.52894793e+05 -1.82270226e+05 -1.42462322e+04 | 1.52894793e+05 -1.82270226e+05 -1.42462322e+04 7 -1.50374126e+05 1.78571103e+05 5.00168616e+04 | -1.50374126e+05 1.78571103e+05 5.00168616e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FFT (Configuration in file "config-W-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16561.5097162 2^p V(r_1,...,r_N) = 16561.5097162 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.70176125e+03 -2.04814358e+04 -1.86292650e+04 | -7.70176125e+03 -2.04814358e+04 -1.86292650e+04 1 2.90640353e+03 8.31026962e+03 3.63874288e+03 | 2.90640353e+03 8.31026962e+03 3.63874288e+03 2 1.17520170e+04 -8.34479834e+03 2.40547004e+03 | 1.17520170e+04 -8.34479834e+03 2.40547004e+03 3 -6.95665925e+03 2.05159646e+04 1.25850521e+04 | -6.95665925e+03 2.05159646e+04 1.25850521e+04 4 -7.70176125e+03 -2.04814358e+04 -1.86292650e+04 | -7.70176125e+03 -2.04814358e+04 -1.86292650e+04 5 2.90640353e+03 8.31026962e+03 3.63874288e+03 | 2.90640353e+03 8.31026962e+03 3.63874288e+03 6 1.17520170e+04 -8.34479834e+03 2.40547004e+03 | 1.17520170e+04 -8.34479834e+03 2.40547004e+03 7 -6.95665925e+03 2.05159646e+04 1.25850521e+04 | -6.95665925e+03 2.05159646e+04 1.25850521e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = TTT (Configuration in file "config-Xe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4441661.90895 2^p V(r_1,...,r_N) = 4441661.90895 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.67257109e+06 -8.55306861e+05 -1.75104954e+06 | -1.67257109e+06 -8.55306861e+05 -1.75104954e+06 1 1.71869512e+06 2.09842300e+06 -1.33167759e+06 | 1.71869512e+06 2.09842300e+06 -1.33167759e+06 2 2.91464340e+06 -3.04426774e+06 6.60645898e+05 | 2.91464340e+06 -3.04426774e+06 6.60645898e+05 3 -2.96076743e+06 1.80115159e+06 2.42208123e+06 | -2.96076743e+06 1.80115159e+06 2.42208123e+06 4 -1.67257109e+06 -8.55306861e+05 -1.75104954e+06 | -1.67257109e+06 -8.55306861e+05 -1.75104954e+06 5 1.71869512e+06 2.09842300e+06 -1.33167759e+06 | 1.71869512e+06 2.09842300e+06 -1.33167759e+06 6 2.91464340e+06 -3.04426774e+06 6.60645898e+05 | 2.91464340e+06 -3.04426774e+06 6.60645898e+05 7 -2.96076743e+06 1.80115159e+06 2.42208123e+06 | -2.96076743e+06 1.80115159e+06 2.42208123e+06 8 -1.67257109e+06 -8.55306861e+05 -1.75104954e+06 | -1.67257109e+06 -8.55306861e+05 -1.75104954e+06 9 1.71869512e+06 2.09842300e+06 -1.33167759e+06 | 1.71869512e+06 2.09842300e+06 -1.33167759e+06 10 2.91464340e+06 -3.04426774e+06 6.60645898e+05 | 2.91464340e+06 -3.04426774e+06 6.60645898e+05 11 -2.96076743e+06 1.80115159e+06 2.42208123e+06 | -2.96076743e+06 1.80115159e+06 2.42208123e+06 12 -1.67257109e+06 -8.55306861e+05 -1.75104954e+06 | -1.67257109e+06 -8.55306861e+05 -1.75104954e+06 13 1.71869512e+06 2.09842300e+06 -1.33167759e+06 | 1.71869512e+06 2.09842300e+06 -1.33167759e+06 14 2.91464340e+06 -3.04426774e+06 6.60645898e+05 | 2.91464340e+06 -3.04426774e+06 6.60645898e+05 15 -2.96076743e+06 1.80115159e+06 2.42208123e+06 | -2.96076743e+06 1.80115159e+06 2.42208123e+06 16 -1.67257109e+06 -8.55306861e+05 -1.75104954e+06 | -1.67257109e+06 -8.55306861e+05 -1.75104954e+06 17 1.71869512e+06 2.09842300e+06 -1.33167759e+06 | 1.71869512e+06 2.09842300e+06 -1.33167759e+06 18 2.91464340e+06 -3.04426774e+06 6.60645898e+05 | 2.91464340e+06 -3.04426774e+06 6.60645898e+05 19 -2.96076743e+06 1.80115159e+06 2.42208123e+06 | -2.96076743e+06 1.80115159e+06 2.42208123e+06 20 -1.67257109e+06 -8.55306861e+05 -1.75104954e+06 | -1.67257109e+06 -8.55306861e+05 -1.75104954e+06 21 1.71869512e+06 2.09842300e+06 -1.33167759e+06 | 1.71869512e+06 2.09842300e+06 -1.33167759e+06 22 2.91464340e+06 -3.04426774e+06 6.60645898e+05 | 2.91464340e+06 -3.04426774e+06 6.60645898e+05 23 -2.96076743e+06 1.80115159e+06 2.42208123e+06 | -2.96076743e+06 1.80115159e+06 2.42208123e+06 24 -1.67257109e+06 -8.55306861e+05 -1.75104954e+06 | -1.67257109e+06 -8.55306861e+05 -1.75104954e+06 25 1.71869512e+06 2.09842300e+06 -1.33167759e+06 | 1.71869512e+06 2.09842300e+06 -1.33167759e+06 26 2.91464340e+06 -3.04426774e+06 6.60645898e+05 | 2.91464340e+06 -3.04426774e+06 6.60645898e+05 27 -2.96076743e+06 1.80115159e+06 2.42208123e+06 | -2.96076743e+06 1.80115159e+06 2.42208123e+06 28 -1.67257109e+06 -8.55306861e+05 -1.75104954e+06 | -1.67257109e+06 -8.55306861e+05 -1.75104954e+06 29 1.71869512e+06 2.09842300e+06 -1.33167759e+06 | 1.71869512e+06 2.09842300e+06 -1.33167759e+06 30 2.91464340e+06 -3.04426774e+06 6.60645898e+05 | 2.91464340e+06 -3.04426774e+06 6.60645898e+05 31 -2.96076743e+06 1.80115159e+06 2.42208123e+06 | -2.96076743e+06 1.80115159e+06 2.42208123e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = TTF (Configuration in file "config-Xe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 251.474536359 2^p V(r_1,...,r_N) = 251.474536359 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.05611580e+01 -4.21211120e+01 -1.98671491e+01 | 4.05611580e+01 -4.21211120e+01 -1.98671491e+01 1 -7.29620684e+01 7.34777569e+01 -8.60106065e+01 | -7.29620684e+01 7.34777569e+01 -8.60106065e+01 2 -2.21461653e+02 -2.34296974e+02 8.54216892e+01 | -2.21461653e+02 -2.34296974e+02 8.54216892e+01 3 2.53862563e+02 2.02940329e+02 2.04560664e+01 | 2.53862563e+02 2.02940329e+02 2.04560664e+01 4 4.05611580e+01 -4.21211120e+01 -1.98671491e+01 | 4.05611580e+01 -4.21211120e+01 -1.98671491e+01 5 -7.29620684e+01 7.34777569e+01 -8.60106065e+01 | -7.29620684e+01 7.34777569e+01 -8.60106065e+01 6 -2.21461653e+02 -2.34296974e+02 8.54216892e+01 | -2.21461653e+02 -2.34296974e+02 8.54216892e+01 7 2.53862563e+02 2.02940329e+02 2.04560664e+01 | 2.53862563e+02 2.02940329e+02 2.04560664e+01 8 4.05611580e+01 -4.21211120e+01 -1.98671491e+01 | 4.05611580e+01 -4.21211120e+01 -1.98671491e+01 9 -7.29620684e+01 7.34777569e+01 -8.60106065e+01 | -7.29620684e+01 7.34777569e+01 -8.60106065e+01 10 -2.21461653e+02 -2.34296974e+02 8.54216892e+01 | -2.21461653e+02 -2.34296974e+02 8.54216892e+01 11 2.53862563e+02 2.02940329e+02 2.04560664e+01 | 2.53862563e+02 2.02940329e+02 2.04560664e+01 12 4.05611580e+01 -4.21211120e+01 -1.98671491e+01 | 4.05611580e+01 -4.21211120e+01 -1.98671491e+01 13 -7.29620684e+01 7.34777569e+01 -8.60106065e+01 | -7.29620684e+01 7.34777569e+01 -8.60106065e+01 14 -2.21461653e+02 -2.34296974e+02 8.54216892e+01 | -2.21461653e+02 -2.34296974e+02 8.54216892e+01 15 2.53862563e+02 2.02940329e+02 2.04560664e+01 | 2.53862563e+02 2.02940329e+02 2.04560664e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = TFT (Configuration in file "config-Xe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 124.381795657 2^p V(r_1,...,r_N) = 124.381795657 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.62741626e+01 -6.76403005e+01 -4.69872774e+01 | -1.62741626e+01 -6.76403005e+01 -4.69872774e+01 1 3.80865208e+01 3.55536230e+01 -3.50995412e+01 | 3.80865208e+01 3.55536230e+01 -3.50995412e+01 2 1.86864831e+01 -3.13855821e+01 8.08872893e+00 | 1.86864831e+01 -3.13855821e+01 8.08872893e+00 3 -4.04988413e+01 6.34722596e+01 7.39980897e+01 | -4.04988413e+01 6.34722596e+01 7.39980897e+01 4 -1.62741626e+01 -6.76403005e+01 -4.69872774e+01 | -1.62741626e+01 -6.76403005e+01 -4.69872774e+01 5 3.80865208e+01 3.55536230e+01 -3.50995412e+01 | 3.80865208e+01 3.55536230e+01 -3.50995412e+01 6 1.86864831e+01 -3.13855821e+01 8.08872893e+00 | 1.86864831e+01 -3.13855821e+01 8.08872893e+00 7 -4.04988413e+01 6.34722596e+01 7.39980897e+01 | -4.04988413e+01 6.34722596e+01 7.39980897e+01 8 -1.62741626e+01 -6.76403005e+01 -4.69872774e+01 | -1.62741626e+01 -6.76403005e+01 -4.69872774e+01 9 3.80865208e+01 3.55536230e+01 -3.50995412e+01 | 3.80865208e+01 3.55536230e+01 -3.50995412e+01 10 1.86864831e+01 -3.13855821e+01 8.08872893e+00 | 1.86864831e+01 -3.13855821e+01 8.08872893e+00 11 -4.04988413e+01 6.34722596e+01 7.39980897e+01 | -4.04988413e+01 6.34722596e+01 7.39980897e+01 12 -1.62741626e+01 -6.76403005e+01 -4.69872774e+01 | -1.62741626e+01 -6.76403005e+01 -4.69872774e+01 13 3.80865208e+01 3.55536230e+01 -3.50995412e+01 | 3.80865208e+01 3.55536230e+01 -3.50995412e+01 14 1.86864831e+01 -3.13855821e+01 8.08872893e+00 | 1.86864831e+01 -3.13855821e+01 8.08872893e+00 15 -4.04988413e+01 6.34722596e+01 7.39980897e+01 | -4.04988413e+01 6.34722596e+01 7.39980897e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = TFF (Configuration in file "config-Xe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 39.467397026 2^p V(r_1,...,r_N) = 39.467397026 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.38855560e+00 -3.94946687e+01 -3.51893215e+01 | 4.38855560e+00 -3.94946687e+01 -3.51893215e+01 1 -2.14912573e+01 2.12055635e+01 -2.75168777e+01 | -2.14912573e+01 2.12055635e+01 -2.75168777e+01 2 -1.81362071e+01 -2.47753388e+01 1.19503822e+01 | -1.81362071e+01 -2.47753388e+01 1.19503822e+01 3 3.52389088e+01 4.30644440e+01 5.07558170e+01 | 3.52389088e+01 4.30644440e+01 5.07558170e+01 4 4.38855560e+00 -3.94946687e+01 -3.51893215e+01 | 4.38855560e+00 -3.94946687e+01 -3.51893215e+01 5 -2.14912573e+01 2.12055635e+01 -2.75168777e+01 | -2.14912573e+01 2.12055635e+01 -2.75168777e+01 6 -1.81362071e+01 -2.47753388e+01 1.19503822e+01 | -1.81362071e+01 -2.47753388e+01 1.19503822e+01 7 3.52389088e+01 4.30644440e+01 5.07558170e+01 | 3.52389088e+01 4.30644440e+01 5.07558170e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = FTT (Configuration in file "config-Xe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 96.1694435817 2^p V(r_1,...,r_N) = 96.1694435817 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.79856171e+01 2.05757894e+00 3.80327844e+01 | -5.79856171e+01 2.05757894e+00 3.80327844e+01 1 3.45309750e+01 -3.03331734e+01 3.18810991e+01 | 3.45309750e+01 -3.03331734e+01 3.18810991e+01 2 4.10087352e+01 1.70845114e+01 -4.75392152e+01 | 4.10087352e+01 1.70845114e+01 -4.75392152e+01 3 -1.75540931e+01 1.11910830e+01 -2.23746683e+01 | -1.75540931e+01 1.11910830e+01 -2.23746683e+01 4 -5.79856171e+01 2.05757894e+00 3.80327844e+01 | -5.79856171e+01 2.05757894e+00 3.80327844e+01 5 3.45309750e+01 -3.03331734e+01 3.18810991e+01 | 3.45309750e+01 -3.03331734e+01 3.18810991e+01 6 4.10087352e+01 1.70845114e+01 -4.75392152e+01 | 4.10087352e+01 1.70845114e+01 -4.75392152e+01 7 -1.75540931e+01 1.11910830e+01 -2.23746683e+01 | -1.75540931e+01 1.11910830e+01 -2.23746683e+01 8 -5.79856171e+01 2.05757894e+00 3.80327844e+01 | -5.79856171e+01 2.05757894e+00 3.80327844e+01 9 3.45309750e+01 -3.03331734e+01 3.18810991e+01 | 3.45309750e+01 -3.03331734e+01 3.18810991e+01 10 4.10087352e+01 1.70845114e+01 -4.75392152e+01 | 4.10087352e+01 1.70845114e+01 -4.75392152e+01 11 -1.75540931e+01 1.11910830e+01 -2.23746683e+01 | -1.75540931e+01 1.11910830e+01 -2.23746683e+01 12 -5.79856171e+01 2.05757894e+00 3.80327844e+01 | -5.79856171e+01 2.05757894e+00 3.80327844e+01 13 3.45309750e+01 -3.03331734e+01 3.18810991e+01 | 3.45309750e+01 -3.03331734e+01 3.18810991e+01 14 4.10087352e+01 1.70845114e+01 -4.75392152e+01 | 4.10087352e+01 1.70845114e+01 -4.75392152e+01 15 -1.75540931e+01 1.11910830e+01 -2.23746683e+01 | -1.75540931e+01 1.11910830e+01 -2.23746683e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = FTF (Configuration in file "config-Xe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10.4050331024 2^p V(r_1,...,r_N) = 10.4050331024 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.21828054e+00 -7.90960811e+00 -1.04303708e+01 | -4.21828054e+00 -7.90960811e+00 -1.04303708e+01 1 6.73587902e+00 6.59969689e-03 -7.27908256e+00 | 6.73587902e+00 6.59969689e-03 -7.27908256e+00 2 8.16243562e+00 3.33036233e+00 4.60702752e+00 | 8.16243562e+00 3.33036233e+00 4.60702752e+00 3 -1.06800341e+01 4.57264609e+00 1.31024259e+01 | -1.06800341e+01 4.57264609e+00 1.31024259e+01 4 -4.21828054e+00 -7.90960811e+00 -1.04303708e+01 | -4.21828054e+00 -7.90960811e+00 -1.04303708e+01 5 6.73587902e+00 6.59969689e-03 -7.27908256e+00 | 6.73587902e+00 6.59969689e-03 -7.27908256e+00 6 8.16243562e+00 3.33036233e+00 4.60702752e+00 | 8.16243562e+00 3.33036233e+00 4.60702752e+00 7 -1.06800341e+01 4.57264609e+00 1.31024259e+01 | -1.06800341e+01 4.57264609e+00 1.31024259e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = FFT (Configuration in file "config-Xe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 15.8463977443 2^p V(r_1,...,r_N) = 15.8463977443 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.29755704e+01 2.04682823e+00 2.68330590e+01 | -3.29755704e+01 2.04682823e+00 2.68330590e+01 1 9.60210128e+00 2.63348676e+00 -4.20503620e+00 | 9.60210128e+00 2.63348676e+00 -4.20503620e+00 2 3.15332642e+01 -7.10755090e+00 -2.62691500e+01 | 3.15332642e+01 -7.10755090e+00 -2.62691500e+01 3 -8.15979502e+00 2.42723592e+00 3.64112721e+00 | -8.15979502e+00 2.42723592e+00 3.64112721e+00 4 -3.29755704e+01 2.04682823e+00 2.68330590e+01 | -3.29755704e+01 2.04682823e+00 2.68330590e+01 5 9.60210128e+00 2.63348676e+00 -4.20503620e+00 | 9.60210128e+00 2.63348676e+00 -4.20503620e+00 6 3.15332642e+01 -7.10755090e+00 -2.62691500e+01 | 3.15332642e+01 -7.10755090e+00 -2.62691500e+01 7 -8.15979502e+00 2.42723592e+00 3.64112721e+00 | -8.15979502e+00 2.42723592e+00 3.64112721e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = TTT (Configuration in file "config-Y-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4890419574.23 2^p V(r_1,...,r_N) = 4890419574.23 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.00336490e+09 -8.51181208e+08 -2.70981330e+09 | -5.00336490e+09 -8.51181208e+08 -2.70981330e+09 1 5.80243049e+09 1.02604686e+09 3.49983262e+08 | 5.80243049e+09 1.02604686e+09 3.49983262e+08 2 -3.77783310e+08 -8.20674003e+08 2.20715647e+09 | -3.77783310e+08 -8.20674003e+08 2.20715647e+09 3 -4.21282273e+08 6.45808355e+08 1.52673571e+08 | -4.21282273e+08 6.45808355e+08 1.52673571e+08 4 -5.00336490e+09 -8.51181208e+08 -2.70981330e+09 | -5.00336490e+09 -8.51181208e+08 -2.70981330e+09 5 5.80243049e+09 1.02604686e+09 3.49983262e+08 | 5.80243049e+09 1.02604686e+09 3.49983262e+08 6 -3.77783310e+08 -8.20674003e+08 2.20715647e+09 | -3.77783310e+08 -8.20674003e+08 2.20715647e+09 7 -4.21282273e+08 6.45808355e+08 1.52673571e+08 | -4.21282273e+08 6.45808355e+08 1.52673571e+08 8 -5.00336490e+09 -8.51181208e+08 -2.70981330e+09 | -5.00336490e+09 -8.51181208e+08 -2.70981330e+09 9 5.80243049e+09 1.02604686e+09 3.49983262e+08 | 5.80243049e+09 1.02604686e+09 3.49983262e+08 10 -3.77783310e+08 -8.20674003e+08 2.20715647e+09 | -3.77783310e+08 -8.20674003e+08 2.20715647e+09 11 -4.21282273e+08 6.45808355e+08 1.52673571e+08 | -4.21282273e+08 6.45808355e+08 1.52673571e+08 12 -5.00336490e+09 -8.51181208e+08 -2.70981330e+09 | -5.00336490e+09 -8.51181208e+08 -2.70981330e+09 13 5.80243049e+09 1.02604686e+09 3.49983262e+08 | 5.80243049e+09 1.02604686e+09 3.49983262e+08 14 -3.77783310e+08 -8.20674003e+08 2.20715647e+09 | -3.77783310e+08 -8.20674003e+08 2.20715647e+09 15 -4.21282273e+08 6.45808355e+08 1.52673571e+08 | -4.21282273e+08 6.45808355e+08 1.52673571e+08 16 -5.00336490e+09 -8.51181208e+08 -2.70981330e+09 | -5.00336490e+09 -8.51181208e+08 -2.70981330e+09 17 5.80243049e+09 1.02604686e+09 3.49983262e+08 | 5.80243049e+09 1.02604686e+09 3.49983262e+08 18 -3.77783310e+08 -8.20674003e+08 2.20715647e+09 | -3.77783310e+08 -8.20674003e+08 2.20715647e+09 19 -4.21282273e+08 6.45808355e+08 1.52673571e+08 | -4.21282273e+08 6.45808355e+08 1.52673571e+08 20 -5.00336490e+09 -8.51181208e+08 -2.70981330e+09 | -5.00336490e+09 -8.51181208e+08 -2.70981330e+09 21 5.80243049e+09 1.02604686e+09 3.49983262e+08 | 5.80243049e+09 1.02604686e+09 3.49983262e+08 22 -3.77783310e+08 -8.20674003e+08 2.20715647e+09 | -3.77783310e+08 -8.20674003e+08 2.20715647e+09 23 -4.21282273e+08 6.45808355e+08 1.52673571e+08 | -4.21282273e+08 6.45808355e+08 1.52673571e+08 24 -5.00336490e+09 -8.51181208e+08 -2.70981330e+09 | -5.00336490e+09 -8.51181208e+08 -2.70981330e+09 25 5.80243049e+09 1.02604686e+09 3.49983262e+08 | 5.80243049e+09 1.02604686e+09 3.49983262e+08 26 -3.77783310e+08 -8.20674003e+08 2.20715647e+09 | -3.77783310e+08 -8.20674003e+08 2.20715647e+09 27 -4.21282273e+08 6.45808355e+08 1.52673571e+08 | -4.21282273e+08 6.45808355e+08 1.52673571e+08 28 -5.00336490e+09 -8.51181208e+08 -2.70981330e+09 | -5.00336490e+09 -8.51181208e+08 -2.70981330e+09 29 5.80243049e+09 1.02604686e+09 3.49983262e+08 | 5.80243049e+09 1.02604686e+09 3.49983262e+08 30 -3.77783310e+08 -8.20674003e+08 2.20715647e+09 | -3.77783310e+08 -8.20674003e+08 2.20715647e+09 31 -4.21282273e+08 6.45808355e+08 1.52673571e+08 | -4.21282273e+08 6.45808355e+08 1.52673571e+08 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = TTF (Configuration in file "config-Y-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 286232.706021 2^p V(r_1,...,r_N) = 286232.706021 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.43064732e+04 -3.39841312e+04 -5.67596910e+04 | -1.43064732e+04 -3.39841312e+04 -5.67596910e+04 1 2.27906280e+04 2.00607530e+04 -3.62411870e+04 | 2.27906280e+04 2.00607530e+04 -3.62411870e+04 2 -1.36646885e+05 1.44433687e+05 5.53011322e+04 | -1.36646885e+05 1.44433687e+05 5.53011322e+04 3 1.28162730e+05 -1.30510309e+05 3.76997457e+04 | 1.28162730e+05 -1.30510309e+05 3.76997457e+04 4 -1.43064732e+04 -3.39841312e+04 -5.67596910e+04 | -1.43064732e+04 -3.39841312e+04 -5.67596910e+04 5 2.27906280e+04 2.00607530e+04 -3.62411870e+04 | 2.27906280e+04 2.00607530e+04 -3.62411870e+04 6 -1.36646885e+05 1.44433687e+05 5.53011322e+04 | -1.36646885e+05 1.44433687e+05 5.53011322e+04 7 1.28162730e+05 -1.30510309e+05 3.76997457e+04 | 1.28162730e+05 -1.30510309e+05 3.76997457e+04 8 -1.43064732e+04 -3.39841312e+04 -5.67596910e+04 | -1.43064732e+04 -3.39841312e+04 -5.67596910e+04 9 2.27906280e+04 2.00607530e+04 -3.62411870e+04 | 2.27906280e+04 2.00607530e+04 -3.62411870e+04 10 -1.36646885e+05 1.44433687e+05 5.53011322e+04 | -1.36646885e+05 1.44433687e+05 5.53011322e+04 11 1.28162730e+05 -1.30510309e+05 3.76997457e+04 | 1.28162730e+05 -1.30510309e+05 3.76997457e+04 12 -1.43064732e+04 -3.39841312e+04 -5.67596910e+04 | -1.43064732e+04 -3.39841312e+04 -5.67596910e+04 13 2.27906280e+04 2.00607530e+04 -3.62411870e+04 | 2.27906280e+04 2.00607530e+04 -3.62411870e+04 14 -1.36646885e+05 1.44433687e+05 5.53011322e+04 | -1.36646885e+05 1.44433687e+05 5.53011322e+04 15 1.28162730e+05 -1.30510309e+05 3.76997457e+04 | 1.28162730e+05 -1.30510309e+05 3.76997457e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = TFT (Configuration in file "config-Y-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1171177.15456 2^p V(r_1,...,r_N) = 1171177.15456 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.05714470e+05 -4.91295336e+05 -4.78115142e+05 | 3.05714470e+05 -4.91295336e+05 -4.78115142e+05 1 -7.71672649e+04 1.16532575e+05 -1.46368297e+05 | -7.71672649e+04 1.16532575e+05 -1.46368297e+05 2 -8.35732955e+05 -5.47439266e+05 5.34401801e+05 | -8.35732955e+05 -5.47439266e+05 5.34401801e+05 3 6.07185751e+05 9.22202026e+05 9.00816376e+04 | 6.07185751e+05 9.22202026e+05 9.00816376e+04 4 3.05714470e+05 -4.91295336e+05 -4.78115142e+05 | 3.05714470e+05 -4.91295336e+05 -4.78115142e+05 5 -7.71672649e+04 1.16532575e+05 -1.46368297e+05 | -7.71672649e+04 1.16532575e+05 -1.46368297e+05 6 -8.35732955e+05 -5.47439266e+05 5.34401801e+05 | -8.35732955e+05 -5.47439266e+05 5.34401801e+05 7 6.07185751e+05 9.22202026e+05 9.00816376e+04 | 6.07185751e+05 9.22202026e+05 9.00816376e+04 8 3.05714470e+05 -4.91295336e+05 -4.78115142e+05 | 3.05714470e+05 -4.91295336e+05 -4.78115142e+05 9 -7.71672649e+04 1.16532575e+05 -1.46368297e+05 | -7.71672649e+04 1.16532575e+05 -1.46368297e+05 10 -8.35732955e+05 -5.47439266e+05 5.34401801e+05 | -8.35732955e+05 -5.47439266e+05 5.34401801e+05 11 6.07185751e+05 9.22202026e+05 9.00816376e+04 | 6.07185751e+05 9.22202026e+05 9.00816376e+04 12 3.05714470e+05 -4.91295336e+05 -4.78115142e+05 | 3.05714470e+05 -4.91295336e+05 -4.78115142e+05 13 -7.71672649e+04 1.16532575e+05 -1.46368297e+05 | -7.71672649e+04 1.16532575e+05 -1.46368297e+05 14 -8.35732955e+05 -5.47439266e+05 5.34401801e+05 | -8.35732955e+05 -5.47439266e+05 5.34401801e+05 15 6.07185751e+05 9.22202026e+05 9.00816376e+04 | 6.07185751e+05 9.22202026e+05 9.00816376e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = TFF (Configuration in file "config-Y-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 391602.062515 2^p V(r_1,...,r_N) = 391602.062515 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.08409064e+04 -1.41253638e+05 -1.63729235e+05 | -8.08409064e+04 -1.41253638e+05 -1.63729235e+05 1 3.79752848e+05 9.63090441e+04 -3.52728230e+05 | 3.79752848e+05 9.63090441e+04 -3.52728230e+05 2 3.78094388e+05 -4.16801867e+05 2.48453512e+05 | 3.78094388e+05 -4.16801867e+05 2.48453512e+05 3 -6.77006329e+05 4.61746461e+05 2.68003953e+05 | -6.77006329e+05 4.61746461e+05 2.68003953e+05 4 -8.08409064e+04 -1.41253638e+05 -1.63729235e+05 | -8.08409064e+04 -1.41253638e+05 -1.63729235e+05 5 3.79752848e+05 9.63090441e+04 -3.52728230e+05 | 3.79752848e+05 9.63090441e+04 -3.52728230e+05 6 3.78094388e+05 -4.16801867e+05 2.48453512e+05 | 3.78094388e+05 -4.16801867e+05 2.48453512e+05 7 -6.77006329e+05 4.61746461e+05 2.68003953e+05 | -6.77006329e+05 4.61746461e+05 2.68003953e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = FTT (Configuration in file "config-Y-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 824504.695257 2^p V(r_1,...,r_N) = 824504.695257 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.09802636e+05 -2.22702307e+05 -1.50617856e+05 | -2.09802636e+05 -2.22702307e+05 -1.50617856e+05 1 5.12830977e+05 -1.50471358e+04 -3.15485394e+05 | 5.12830977e+05 -1.50471358e+04 -3.15485394e+05 2 3.22718469e+05 3.09668303e+05 1.29769584e+05 | 3.22718469e+05 3.09668303e+05 1.29769584e+05 3 -6.25746810e+05 -7.19188603e+04 3.36333665e+05 | -6.25746810e+05 -7.19188603e+04 3.36333665e+05 4 -2.09802636e+05 -2.22702307e+05 -1.50617856e+05 | -2.09802636e+05 -2.22702307e+05 -1.50617856e+05 5 5.12830977e+05 -1.50471358e+04 -3.15485394e+05 | 5.12830977e+05 -1.50471358e+04 -3.15485394e+05 6 3.22718469e+05 3.09668303e+05 1.29769584e+05 | 3.22718469e+05 3.09668303e+05 1.29769584e+05 7 -6.25746810e+05 -7.19188603e+04 3.36333665e+05 | -6.25746810e+05 -7.19188603e+04 3.36333665e+05 8 -2.09802636e+05 -2.22702307e+05 -1.50617856e+05 | -2.09802636e+05 -2.22702307e+05 -1.50617856e+05 9 5.12830977e+05 -1.50471358e+04 -3.15485394e+05 | 5.12830977e+05 -1.50471358e+04 -3.15485394e+05 10 3.22718469e+05 3.09668303e+05 1.29769584e+05 | 3.22718469e+05 3.09668303e+05 1.29769584e+05 11 -6.25746810e+05 -7.19188603e+04 3.36333665e+05 | -6.25746810e+05 -7.19188603e+04 3.36333665e+05 12 -2.09802636e+05 -2.22702307e+05 -1.50617856e+05 | -2.09802636e+05 -2.22702307e+05 -1.50617856e+05 13 5.12830977e+05 -1.50471358e+04 -3.15485394e+05 | 5.12830977e+05 -1.50471358e+04 -3.15485394e+05 14 3.22718469e+05 3.09668303e+05 1.29769584e+05 | 3.22718469e+05 3.09668303e+05 1.29769584e+05 15 -6.25746810e+05 -7.19188603e+04 3.36333665e+05 | -6.25746810e+05 -7.19188603e+04 3.36333665e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = FTF (Configuration in file "config-Y-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 169661.124957 2^p V(r_1,...,r_N) = 169661.124957 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.43274051e+05 2.53689013e+05 -5.44833875e+04 | -2.43274051e+05 2.53689013e+05 -5.44833875e+04 1 2.55718705e+05 -1.74266895e+05 -1.26323826e+05 | 2.55718705e+05 -1.74266895e+05 -1.26323826e+05 2 3.94944056e+04 2.19730610e+04 1.72954424e+04 | 3.94944056e+04 2.19730610e+04 1.72954424e+04 3 -5.19390598e+04 -1.01395180e+05 1.63511771e+05 | -5.19390598e+04 -1.01395180e+05 1.63511771e+05 4 -2.43274051e+05 2.53689013e+05 -5.44833875e+04 | -2.43274051e+05 2.53689013e+05 -5.44833875e+04 5 2.55718705e+05 -1.74266895e+05 -1.26323826e+05 | 2.55718705e+05 -1.74266895e+05 -1.26323826e+05 6 3.94944056e+04 2.19730610e+04 1.72954424e+04 | 3.94944056e+04 2.19730610e+04 1.72954424e+04 7 -5.19390598e+04 -1.01395180e+05 1.63511771e+05 | -5.19390598e+04 -1.01395180e+05 1.63511771e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = FFT (Configuration in file "config-Y-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 245071.703186 2^p V(r_1,...,r_N) = 245071.703186 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.40664272e+05 -2.15423382e+05 1.73646377e+05 | -3.40664272e+05 -2.15423382e+05 1.73646377e+05 1 2.61979325e+05 2.21751807e+05 1.66159058e+05 | 2.61979325e+05 2.21751807e+05 1.66159058e+05 2 2.06507406e+05 -8.21854068e+04 -2.20252239e+05 | 2.06507406e+05 -8.21854068e+04 -2.20252239e+05 3 -1.27822459e+05 7.58569816e+04 -1.19553196e+05 | -1.27822459e+05 7.58569816e+04 -1.19553196e+05 4 -3.40664272e+05 -2.15423382e+05 1.73646377e+05 | -3.40664272e+05 -2.15423382e+05 1.73646377e+05 5 2.61979325e+05 2.21751807e+05 1.66159058e+05 | 2.61979325e+05 2.21751807e+05 1.66159058e+05 6 2.06507406e+05 -8.21854068e+04 -2.20252239e+05 | 2.06507406e+05 -8.21854068e+04 -2.20252239e+05 7 -1.27822459e+05 7.58569816e+04 -1.19553196e+05 | -1.27822459e+05 7.58569816e+04 -1.19553196e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Yb, PBC = TTT (Configuration in file "config-Yb-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 83932970.8461 2^p V(r_1,...,r_N) = 83932970.8461 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.71371411e+07 -1.10448446e+07 -1.43376574e+07 | -1.71371411e+07 -1.10448446e+07 -1.43376574e+07 1 3.07255249e+07 5.57649435e+07 -6.08967771e+07 | 3.07255249e+07 5.57649435e+07 -6.08967771e+07 2 3.03429402e+07 -3.46073991e+07 2.24154804e+07 | 3.03429402e+07 -3.46073991e+07 2.24154804e+07 3 -4.39313240e+07 -1.01126998e+07 5.28189541e+07 | -4.39313240e+07 -1.01126998e+07 5.28189541e+07 4 -1.71371411e+07 -1.10448446e+07 -1.43376574e+07 | -1.71371411e+07 -1.10448446e+07 -1.43376574e+07 5 3.07255249e+07 5.57649435e+07 -6.08967771e+07 | 3.07255249e+07 5.57649435e+07 -6.08967771e+07 6 3.03429402e+07 -3.46073991e+07 2.24154804e+07 | 3.03429402e+07 -3.46073991e+07 2.24154804e+07 7 -4.39313240e+07 -1.01126998e+07 5.28189541e+07 | -4.39313240e+07 -1.01126998e+07 5.28189541e+07 8 -1.71371411e+07 -1.10448446e+07 -1.43376574e+07 | -1.71371411e+07 -1.10448446e+07 -1.43376574e+07 9 3.07255249e+07 5.57649435e+07 -6.08967771e+07 | 3.07255249e+07 5.57649435e+07 -6.08967771e+07 10 3.03429402e+07 -3.46073991e+07 2.24154804e+07 | 3.03429402e+07 -3.46073991e+07 2.24154804e+07 11 -4.39313240e+07 -1.01126998e+07 5.28189541e+07 | -4.39313240e+07 -1.01126998e+07 5.28189541e+07 12 -1.71371411e+07 -1.10448446e+07 -1.43376574e+07 | -1.71371411e+07 -1.10448446e+07 -1.43376574e+07 13 3.07255249e+07 5.57649435e+07 -6.08967771e+07 | 3.07255249e+07 5.57649435e+07 -6.08967771e+07 14 3.03429402e+07 -3.46073991e+07 2.24154804e+07 | 3.03429402e+07 -3.46073991e+07 2.24154804e+07 15 -4.39313240e+07 -1.01126998e+07 5.28189541e+07 | -4.39313240e+07 -1.01126998e+07 5.28189541e+07 16 -1.71371411e+07 -1.10448446e+07 -1.43376574e+07 | -1.71371411e+07 -1.10448446e+07 -1.43376574e+07 17 3.07255249e+07 5.57649435e+07 -6.08967771e+07 | 3.07255249e+07 5.57649435e+07 -6.08967771e+07 18 3.03429402e+07 -3.46073991e+07 2.24154804e+07 | 3.03429402e+07 -3.46073991e+07 2.24154804e+07 19 -4.39313240e+07 -1.01126998e+07 5.28189541e+07 | -4.39313240e+07 -1.01126998e+07 5.28189541e+07 20 -1.71371411e+07 -1.10448446e+07 -1.43376574e+07 | -1.71371411e+07 -1.10448446e+07 -1.43376574e+07 21 3.07255249e+07 5.57649435e+07 -6.08967771e+07 | 3.07255249e+07 5.57649435e+07 -6.08967771e+07 22 3.03429402e+07 -3.46073991e+07 2.24154804e+07 | 3.03429402e+07 -3.46073991e+07 2.24154804e+07 23 -4.39313240e+07 -1.01126998e+07 5.28189541e+07 | -4.39313240e+07 -1.01126998e+07 5.28189541e+07 24 -1.71371411e+07 -1.10448446e+07 -1.43376574e+07 | -1.71371411e+07 -1.10448446e+07 -1.43376574e+07 25 3.07255249e+07 5.57649435e+07 -6.08967771e+07 | 3.07255249e+07 5.57649435e+07 -6.08967771e+07 26 3.03429402e+07 -3.46073991e+07 2.24154804e+07 | 3.03429402e+07 -3.46073991e+07 2.24154804e+07 27 -4.39313240e+07 -1.01126998e+07 5.28189541e+07 | -4.39313240e+07 -1.01126998e+07 5.28189541e+07 28 -1.71371411e+07 -1.10448446e+07 -1.43376574e+07 | -1.71371411e+07 -1.10448446e+07 -1.43376574e+07 29 3.07255249e+07 5.57649435e+07 -6.08967771e+07 | 3.07255249e+07 5.57649435e+07 -6.08967771e+07 30 3.03429402e+07 -3.46073991e+07 2.24154804e+07 | 3.03429402e+07 -3.46073991e+07 2.24154804e+07 31 -4.39313240e+07 -1.01126998e+07 5.28189541e+07 | -4.39313240e+07 -1.01126998e+07 5.28189541e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Yb, PBC = TTF (Configuration in file "config-Yb-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 26901.9961275 2^p V(r_1,...,r_N) = 26901.9961275 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.59791893e+04 -1.29521039e+04 -8.09937823e+03 | -1.59791893e+04 -1.29521039e+04 -8.09937823e+03 1 1.21285627e+04 1.48545662e+04 -8.22345771e+03 | 1.21285627e+04 1.48545662e+04 -8.22345771e+03 2 3.36301185e+03 -4.36927262e+03 1.08173759e+04 | 3.36301185e+03 -4.36927262e+03 1.08173759e+04 3 4.87614736e+02 2.46681035e+03 5.50546001e+03 | 4.87614736e+02 2.46681035e+03 5.50546001e+03 4 -1.59791893e+04 -1.29521039e+04 -8.09937823e+03 | -1.59791893e+04 -1.29521039e+04 -8.09937823e+03 5 1.21285627e+04 1.48545662e+04 -8.22345771e+03 | 1.21285627e+04 1.48545662e+04 -8.22345771e+03 6 3.36301185e+03 -4.36927262e+03 1.08173759e+04 | 3.36301185e+03 -4.36927262e+03 1.08173759e+04 7 4.87614736e+02 2.46681035e+03 5.50546001e+03 | 4.87614736e+02 2.46681035e+03 5.50546001e+03 8 -1.59791893e+04 -1.29521039e+04 -8.09937823e+03 | -1.59791893e+04 -1.29521039e+04 -8.09937823e+03 9 1.21285627e+04 1.48545662e+04 -8.22345771e+03 | 1.21285627e+04 1.48545662e+04 -8.22345771e+03 10 3.36301185e+03 -4.36927262e+03 1.08173759e+04 | 3.36301185e+03 -4.36927262e+03 1.08173759e+04 11 4.87614736e+02 2.46681035e+03 5.50546001e+03 | 4.87614736e+02 2.46681035e+03 5.50546001e+03 12 -1.59791893e+04 -1.29521039e+04 -8.09937823e+03 | -1.59791893e+04 -1.29521039e+04 -8.09937823e+03 13 1.21285627e+04 1.48545662e+04 -8.22345771e+03 | 1.21285627e+04 1.48545662e+04 -8.22345771e+03 14 3.36301185e+03 -4.36927262e+03 1.08173759e+04 | 3.36301185e+03 -4.36927262e+03 1.08173759e+04 15 4.87614736e+02 2.46681035e+03 5.50546001e+03 | 4.87614736e+02 2.46681035e+03 5.50546001e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Yb, PBC = TFT (Configuration in file "config-Yb-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10799.8001324 2^p V(r_1,...,r_N) = 10799.8001324 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.99063445e+03 -2.05595429e+03 -2.83082430e+03 | -5.99063445e+03 -2.05595429e+03 -2.83082430e+03 1 2.37695960e+03 2.29609613e+03 9.90241041e+02 | 2.37695960e+03 2.29609613e+03 9.90241041e+02 2 5.19687406e+03 -1.75058241e+03 3.16649823e+03 | 5.19687406e+03 -1.75058241e+03 3.16649823e+03 3 -1.58319921e+03 1.51044058e+03 -1.32591497e+03 | -1.58319921e+03 1.51044058e+03 -1.32591497e+03 4 -5.99063445e+03 -2.05595429e+03 -2.83082430e+03 | -5.99063445e+03 -2.05595429e+03 -2.83082430e+03 5 2.37695960e+03 2.29609613e+03 9.90241041e+02 | 2.37695960e+03 2.29609613e+03 9.90241041e+02 6 5.19687406e+03 -1.75058241e+03 3.16649823e+03 | 5.19687406e+03 -1.75058241e+03 3.16649823e+03 7 -1.58319921e+03 1.51044058e+03 -1.32591497e+03 | -1.58319921e+03 1.51044058e+03 -1.32591497e+03 8 -5.99063445e+03 -2.05595429e+03 -2.83082430e+03 | -5.99063445e+03 -2.05595429e+03 -2.83082430e+03 9 2.37695960e+03 2.29609613e+03 9.90241041e+02 | 2.37695960e+03 2.29609613e+03 9.90241041e+02 10 5.19687406e+03 -1.75058241e+03 3.16649823e+03 | 5.19687406e+03 -1.75058241e+03 3.16649823e+03 11 -1.58319921e+03 1.51044058e+03 -1.32591497e+03 | -1.58319921e+03 1.51044058e+03 -1.32591497e+03 12 -5.99063445e+03 -2.05595429e+03 -2.83082430e+03 | -5.99063445e+03 -2.05595429e+03 -2.83082430e+03 13 2.37695960e+03 2.29609613e+03 9.90241041e+02 | 2.37695960e+03 2.29609613e+03 9.90241041e+02 14 5.19687406e+03 -1.75058241e+03 3.16649823e+03 | 5.19687406e+03 -1.75058241e+03 3.16649823e+03 15 -1.58319921e+03 1.51044058e+03 -1.32591497e+03 | -1.58319921e+03 1.51044058e+03 -1.32591497e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Yb, PBC = TFF (Configuration in file "config-Yb-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 43698.5873744 2^p V(r_1,...,r_N) = 43698.5873744 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.01196460e+04 -2.49663359e+04 -1.19567747e+04 | -2.01196460e+04 -2.49663359e+04 -1.19567747e+04 1 1.51126810e+04 3.39482867e+04 -1.45118132e+04 | 1.51126810e+04 3.39482867e+04 -1.45118132e+04 2 8.52282566e+04 -8.58413270e+04 -1.09048334e+04 | 8.52282566e+04 -8.58413270e+04 -1.09048334e+04 3 -8.02212915e+04 7.68593763e+04 3.73734213e+04 | -8.02212915e+04 7.68593763e+04 3.73734213e+04 4 -2.01196460e+04 -2.49663359e+04 -1.19567747e+04 | -2.01196460e+04 -2.49663359e+04 -1.19567747e+04 5 1.51126810e+04 3.39482867e+04 -1.45118132e+04 | 1.51126810e+04 3.39482867e+04 -1.45118132e+04 6 8.52282566e+04 -8.58413270e+04 -1.09048334e+04 | 8.52282566e+04 -8.58413270e+04 -1.09048334e+04 7 -8.02212915e+04 7.68593763e+04 3.73734213e+04 | -8.02212915e+04 7.68593763e+04 3.73734213e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Yb, PBC = FTT (Configuration in file "config-Yb-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 42331.8134736 2^p V(r_1,...,r_N) = 42331.8134736 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.15495617e+03 -1.31290763e+04 -1.42389800e+04 | -2.15495617e+03 -1.31290763e+04 -1.42389800e+04 1 -8.75750787e+03 -3.58728495e+04 4.17047834e+04 | -8.75750787e+03 -3.58728495e+04 4.17047834e+04 2 1.11678020e+04 3.58325324e+04 -4.10408134e+04 | 1.11678020e+04 3.58325324e+04 -4.10408134e+04 3 -2.55337995e+02 1.31693934e+04 1.35750100e+04 | -2.55337995e+02 1.31693934e+04 1.35750100e+04 4 -2.15495617e+03 -1.31290763e+04 -1.42389800e+04 | -2.15495617e+03 -1.31290763e+04 -1.42389800e+04 5 -8.75750787e+03 -3.58728495e+04 4.17047834e+04 | -8.75750787e+03 -3.58728495e+04 4.17047834e+04 6 1.11678020e+04 3.58325324e+04 -4.10408134e+04 | 1.11678020e+04 3.58325324e+04 -4.10408134e+04 7 -2.55337995e+02 1.31693934e+04 1.35750100e+04 | -2.55337995e+02 1.31693934e+04 1.35750100e+04 8 -2.15495617e+03 -1.31290763e+04 -1.42389800e+04 | -2.15495617e+03 -1.31290763e+04 -1.42389800e+04 9 -8.75750787e+03 -3.58728495e+04 4.17047834e+04 | -8.75750787e+03 -3.58728495e+04 4.17047834e+04 10 1.11678020e+04 3.58325324e+04 -4.10408134e+04 | 1.11678020e+04 3.58325324e+04 -4.10408134e+04 11 -2.55337995e+02 1.31693934e+04 1.35750100e+04 | -2.55337995e+02 1.31693934e+04 1.35750100e+04 12 -2.15495617e+03 -1.31290763e+04 -1.42389800e+04 | -2.15495617e+03 -1.31290763e+04 -1.42389800e+04 13 -8.75750787e+03 -3.58728495e+04 4.17047834e+04 | -8.75750787e+03 -3.58728495e+04 4.17047834e+04 14 1.11678020e+04 3.58325324e+04 -4.10408134e+04 | 1.11678020e+04 3.58325324e+04 -4.10408134e+04 15 -2.55337995e+02 1.31693934e+04 1.35750100e+04 | -2.55337995e+02 1.31693934e+04 1.35750100e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Yb, PBC = FTF (Configuration in file "config-Yb-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10577.2579086 2^p V(r_1,...,r_N) = 10577.2579086 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.52798905e+03 -8.60790277e+03 -4.39747331e+03 | -6.52798905e+03 -8.60790277e+03 -4.39747331e+03 1 1.87253986e+04 6.12311257e+03 -1.45433344e+04 | 1.87253986e+04 6.12311257e+03 -1.45433344e+04 2 1.04810179e+03 6.33184993e+02 8.10713289e+02 | 1.04810179e+03 6.33184993e+02 8.10713289e+02 3 -1.32455113e+04 1.85160520e+03 1.81300944e+04 | -1.32455113e+04 1.85160520e+03 1.81300944e+04 4 -6.52798905e+03 -8.60790277e+03 -4.39747331e+03 | -6.52798905e+03 -8.60790277e+03 -4.39747331e+03 5 1.87253986e+04 6.12311257e+03 -1.45433344e+04 | 1.87253986e+04 6.12311257e+03 -1.45433344e+04 6 1.04810179e+03 6.33184993e+02 8.10713289e+02 | 1.04810179e+03 6.33184993e+02 8.10713289e+02 7 -1.32455113e+04 1.85160520e+03 1.81300944e+04 | -1.32455113e+04 1.85160520e+03 1.81300944e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Yb, PBC = FFT (Configuration in file "config-Yb-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5861.22287489 2^p V(r_1,...,r_N) = 5861.22287489 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.77044688e+03 -4.71086163e+03 9.56628641e+03 | -7.77044688e+03 -4.71086163e+03 9.56628641e+03 1 1.51275749e+03 3.88438810e+02 -6.83827098e+02 | 1.51275749e+03 3.88438810e+02 -6.83827098e+02 2 6.69131984e+03 -2.87082820e+03 -4.59088873e+03 | 6.69131984e+03 -2.87082820e+03 -4.59088873e+03 3 -4.33630447e+02 7.19325101e+03 -4.29157059e+03 | -4.33630447e+02 7.19325101e+03 -4.29157059e+03 4 -7.77044688e+03 -4.71086163e+03 9.56628641e+03 | -7.77044688e+03 -4.71086163e+03 9.56628641e+03 5 1.51275749e+03 3.88438810e+02 -6.83827098e+02 | 1.51275749e+03 3.88438810e+02 -6.83827098e+02 6 6.69131984e+03 -2.87082820e+03 -4.59088873e+03 | 6.69131984e+03 -2.87082820e+03 -4.59088873e+03 7 -4.33630447e+02 7.19325101e+03 -4.29157059e+03 | -4.33630447e+02 7.19325101e+03 -4.29157059e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTT (Configuration in file "config-Zn-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4255446.45 2^p V(r_1,...,r_N) = 4255446.45 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.01326786e+04 -4.16628277e+04 -4.04905814e+04 | -5.01326786e+04 -4.16628277e+04 -4.04905814e+04 1 3.99897991e+06 1.45912802e+06 -7.75393339e+06 | 3.99897991e+06 1.45912802e+06 -7.75393339e+06 2 2.30075156e+04 -2.14370869e+04 1.30792638e+04 | 2.30075156e+04 -2.14370869e+04 1.30792638e+04 3 -3.97185474e+06 -1.39602810e+06 7.78134471e+06 | -3.97185474e+06 -1.39602810e+06 7.78134471e+06 4 -5.01326786e+04 -4.16628277e+04 -4.04905814e+04 | -5.01326786e+04 -4.16628277e+04 -4.04905814e+04 5 3.99897991e+06 1.45912802e+06 -7.75393339e+06 | 3.99897991e+06 1.45912802e+06 -7.75393339e+06 6 2.30075156e+04 -2.14370869e+04 1.30792638e+04 | 2.30075156e+04 -2.14370869e+04 1.30792638e+04 7 -3.97185474e+06 -1.39602810e+06 7.78134471e+06 | -3.97185474e+06 -1.39602810e+06 7.78134471e+06 8 -5.01326786e+04 -4.16628277e+04 -4.04905814e+04 | -5.01326786e+04 -4.16628277e+04 -4.04905814e+04 9 3.99897991e+06 1.45912802e+06 -7.75393339e+06 | 3.99897991e+06 1.45912802e+06 -7.75393339e+06 10 2.30075156e+04 -2.14370869e+04 1.30792638e+04 | 2.30075156e+04 -2.14370869e+04 1.30792638e+04 11 -3.97185474e+06 -1.39602810e+06 7.78134471e+06 | -3.97185474e+06 -1.39602810e+06 7.78134471e+06 12 -5.01326786e+04 -4.16628277e+04 -4.04905814e+04 | -5.01326786e+04 -4.16628277e+04 -4.04905814e+04 13 3.99897991e+06 1.45912802e+06 -7.75393339e+06 | 3.99897991e+06 1.45912802e+06 -7.75393339e+06 14 2.30075156e+04 -2.14370869e+04 1.30792638e+04 | 2.30075156e+04 -2.14370869e+04 1.30792638e+04 15 -3.97185474e+06 -1.39602810e+06 7.78134471e+06 | -3.97185474e+06 -1.39602810e+06 7.78134471e+06 16 -5.01326786e+04 -4.16628277e+04 -4.04905814e+04 | -5.01326786e+04 -4.16628277e+04 -4.04905814e+04 17 3.99897991e+06 1.45912802e+06 -7.75393339e+06 | 3.99897991e+06 1.45912802e+06 -7.75393339e+06 18 2.30075156e+04 -2.14370869e+04 1.30792638e+04 | 2.30075156e+04 -2.14370869e+04 1.30792638e+04 19 -3.97185474e+06 -1.39602810e+06 7.78134471e+06 | -3.97185474e+06 -1.39602810e+06 7.78134471e+06 20 -5.01326786e+04 -4.16628277e+04 -4.04905814e+04 | -5.01326786e+04 -4.16628277e+04 -4.04905814e+04 21 3.99897991e+06 1.45912802e+06 -7.75393339e+06 | 3.99897991e+06 1.45912802e+06 -7.75393339e+06 22 2.30075156e+04 -2.14370869e+04 1.30792638e+04 | 2.30075156e+04 -2.14370869e+04 1.30792638e+04 23 -3.97185474e+06 -1.39602810e+06 7.78134471e+06 | -3.97185474e+06 -1.39602810e+06 7.78134471e+06 24 -5.01326786e+04 -4.16628277e+04 -4.04905814e+04 | -5.01326786e+04 -4.16628277e+04 -4.04905814e+04 25 3.99897991e+06 1.45912802e+06 -7.75393339e+06 | 3.99897991e+06 1.45912802e+06 -7.75393339e+06 26 2.30075156e+04 -2.14370869e+04 1.30792638e+04 | 2.30075156e+04 -2.14370869e+04 1.30792638e+04 27 -3.97185474e+06 -1.39602810e+06 7.78134471e+06 | -3.97185474e+06 -1.39602810e+06 7.78134471e+06 28 -5.01326786e+04 -4.16628277e+04 -4.04905814e+04 | -5.01326786e+04 -4.16628277e+04 -4.04905814e+04 29 3.99897991e+06 1.45912802e+06 -7.75393339e+06 | 3.99897991e+06 1.45912802e+06 -7.75393339e+06 30 2.30075156e+04 -2.14370869e+04 1.30792638e+04 | 2.30075156e+04 -2.14370869e+04 1.30792638e+04 31 -3.97185474e+06 -1.39602810e+06 7.78134471e+06 | -3.97185474e+06 -1.39602810e+06 7.78134471e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTF (Configuration in file "config-Zn-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 61.8526818913 2^p V(r_1,...,r_N) = 61.8526818913 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.40168749e+01 -1.17861509e+01 -3.38593382e+00 | 1.40168749e+01 -1.17861509e+01 -3.38593382e+00 1 -1.21626422e+01 1.11947908e+01 -2.03450455e+00 | -1.21626422e+01 1.11947908e+01 -2.03450455e+00 2 -7.94759635e+01 8.67449823e+01 -1.61941336e+01 | -7.94759635e+01 8.67449823e+01 -1.61941336e+01 3 7.76217308e+01 -8.61536223e+01 2.16145720e+01 | 7.76217308e+01 -8.61536223e+01 2.16145720e+01 4 1.40168749e+01 -1.17861509e+01 -3.38593382e+00 | 1.40168749e+01 -1.17861509e+01 -3.38593382e+00 5 -1.21626422e+01 1.11947908e+01 -2.03450455e+00 | -1.21626422e+01 1.11947908e+01 -2.03450455e+00 6 -7.94759635e+01 8.67449823e+01 -1.61941336e+01 | -7.94759635e+01 8.67449823e+01 -1.61941336e+01 7 7.76217308e+01 -8.61536223e+01 2.16145720e+01 | 7.76217308e+01 -8.61536223e+01 2.16145720e+01 8 1.40168749e+01 -1.17861509e+01 -3.38593382e+00 | 1.40168749e+01 -1.17861509e+01 -3.38593382e+00 9 -1.21626422e+01 1.11947908e+01 -2.03450455e+00 | -1.21626422e+01 1.11947908e+01 -2.03450455e+00 10 -7.94759635e+01 8.67449823e+01 -1.61941336e+01 | -7.94759635e+01 8.67449823e+01 -1.61941336e+01 11 7.76217308e+01 -8.61536223e+01 2.16145720e+01 | 7.76217308e+01 -8.61536223e+01 2.16145720e+01 12 1.40168749e+01 -1.17861509e+01 -3.38593382e+00 | 1.40168749e+01 -1.17861509e+01 -3.38593382e+00 13 -1.21626422e+01 1.11947908e+01 -2.03450455e+00 | -1.21626422e+01 1.11947908e+01 -2.03450455e+00 14 -7.94759635e+01 8.67449823e+01 -1.61941336e+01 | -7.94759635e+01 8.67449823e+01 -1.61941336e+01 15 7.76217308e+01 -8.61536223e+01 2.16145720e+01 | 7.76217308e+01 -8.61536223e+01 2.16145720e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFT (Configuration in file "config-Zn-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 277.889666893 2^p V(r_1,...,r_N) = 277.889666893 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.11755723e+02 -9.61082386e+01 1.72672100e+02 | -1.11755723e+02 -9.61082386e+01 1.72672100e+02 1 -7.19221633e+01 7.41501202e+01 -3.74830448e-01 | -7.19221633e+01 7.41501202e+01 -3.74830448e-01 2 2.55020422e+02 -1.02017363e+02 -1.39399590e+02 | 2.55020422e+02 -1.02017363e+02 -1.39399590e+02 3 -7.13425357e+01 1.23975482e+02 -3.28976793e+01 | -7.13425357e+01 1.23975482e+02 -3.28976793e+01 4 -1.11755723e+02 -9.61082386e+01 1.72672100e+02 | -1.11755723e+02 -9.61082386e+01 1.72672100e+02 5 -7.19221633e+01 7.41501202e+01 -3.74830448e-01 | -7.19221633e+01 7.41501202e+01 -3.74830448e-01 6 2.55020422e+02 -1.02017363e+02 -1.39399590e+02 | 2.55020422e+02 -1.02017363e+02 -1.39399590e+02 7 -7.13425357e+01 1.23975482e+02 -3.28976793e+01 | -7.13425357e+01 1.23975482e+02 -3.28976793e+01 8 -1.11755723e+02 -9.61082386e+01 1.72672100e+02 | -1.11755723e+02 -9.61082386e+01 1.72672100e+02 9 -7.19221633e+01 7.41501202e+01 -3.74830448e-01 | -7.19221633e+01 7.41501202e+01 -3.74830448e-01 10 2.55020422e+02 -1.02017363e+02 -1.39399590e+02 | 2.55020422e+02 -1.02017363e+02 -1.39399590e+02 11 -7.13425357e+01 1.23975482e+02 -3.28976793e+01 | -7.13425357e+01 1.23975482e+02 -3.28976793e+01 12 -1.11755723e+02 -9.61082386e+01 1.72672100e+02 | -1.11755723e+02 -9.61082386e+01 1.72672100e+02 13 -7.19221633e+01 7.41501202e+01 -3.74830448e-01 | -7.19221633e+01 7.41501202e+01 -3.74830448e-01 14 2.55020422e+02 -1.02017363e+02 -1.39399590e+02 | 2.55020422e+02 -1.02017363e+02 -1.39399590e+02 15 -7.13425357e+01 1.23975482e+02 -3.28976793e+01 | -7.13425357e+01 1.23975482e+02 -3.28976793e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFF (Configuration in file "config-Zn-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 137.719560015 2^p V(r_1,...,r_N) = 137.719560015 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.61386086e+01 -2.40910082e+01 -4.00646695e+01 | 1.61386086e+01 -2.40910082e+01 -4.00646695e+01 1 -2.14865455e+01 3.72386180e+01 -4.66400366e+01 | -2.14865455e+01 3.72386180e+01 -4.66400366e+01 2 -3.10293245e+02 -3.62022504e+02 3.43430420e+01 | -3.10293245e+02 -3.62022504e+02 3.43430420e+01 3 3.15641182e+02 3.48874894e+02 5.23616641e+01 | 3.15641182e+02 3.48874894e+02 5.23616641e+01 4 1.61386086e+01 -2.40910082e+01 -4.00646695e+01 | 1.61386086e+01 -2.40910082e+01 -4.00646695e+01 5 -2.14865455e+01 3.72386180e+01 -4.66400366e+01 | -2.14865455e+01 3.72386180e+01 -4.66400366e+01 6 -3.10293245e+02 -3.62022504e+02 3.43430420e+01 | -3.10293245e+02 -3.62022504e+02 3.43430420e+01 7 3.15641182e+02 3.48874894e+02 5.23616641e+01 | 3.15641182e+02 3.48874894e+02 5.23616641e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTT (Configuration in file "config-Zn-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 188.330294046 2^p V(r_1,...,r_N) = 188.330294046 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.56099626e+01 2.42996897e+02 2.49076923e+02 | -1.56099626e+01 2.42996897e+02 2.49076923e+02 1 1.18483544e+01 -1.92489176e+01 4.55418036e+00 | 1.18483544e+01 -1.92489176e+01 4.55418036e+00 2 3.29865855e+01 3.67292772e+01 -1.69516814e+01 | 3.29865855e+01 3.67292772e+01 -1.69516814e+01 3 -2.92249773e+01 -2.60477257e+02 -2.36679422e+02 | -2.92249773e+01 -2.60477257e+02 -2.36679422e+02 4 -1.56099626e+01 2.42996897e+02 2.49076923e+02 | -1.56099626e+01 2.42996897e+02 2.49076923e+02 5 1.18483544e+01 -1.92489176e+01 4.55418036e+00 | 1.18483544e+01 -1.92489176e+01 4.55418036e+00 6 3.29865855e+01 3.67292772e+01 -1.69516814e+01 | 3.29865855e+01 3.67292772e+01 -1.69516814e+01 7 -2.92249773e+01 -2.60477257e+02 -2.36679422e+02 | -2.92249773e+01 -2.60477257e+02 -2.36679422e+02 8 -1.56099626e+01 2.42996897e+02 2.49076923e+02 | -1.56099626e+01 2.42996897e+02 2.49076923e+02 9 1.18483544e+01 -1.92489176e+01 4.55418036e+00 | 1.18483544e+01 -1.92489176e+01 4.55418036e+00 10 3.29865855e+01 3.67292772e+01 -1.69516814e+01 | 3.29865855e+01 3.67292772e+01 -1.69516814e+01 11 -2.92249773e+01 -2.60477257e+02 -2.36679422e+02 | -2.92249773e+01 -2.60477257e+02 -2.36679422e+02 12 -1.56099626e+01 2.42996897e+02 2.49076923e+02 | -1.56099626e+01 2.42996897e+02 2.49076923e+02 13 1.18483544e+01 -1.92489176e+01 4.55418036e+00 | 1.18483544e+01 -1.92489176e+01 4.55418036e+00 14 3.29865855e+01 3.67292772e+01 -1.69516814e+01 | 3.29865855e+01 3.67292772e+01 -1.69516814e+01 15 -2.92249773e+01 -2.60477257e+02 -2.36679422e+02 | -2.92249773e+01 -2.60477257e+02 -2.36679422e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTF (Configuration in file "config-Zn-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 40.5987542657 2^p V(r_1,...,r_N) = 40.5987542657 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.25265979e+01 -6.19976660e+01 -2.81489523e+01 | -7.25265979e+01 -6.19976660e+01 -2.81489523e+01 1 1.03751351e+02 6.15679624e+01 -1.92438032e+01 | 1.03751351e+02 6.15679624e+01 -1.92438032e+01 2 1.49110965e+01 -1.83401802e+00 1.49831947e+01 | 1.49110965e+01 -1.83401802e+00 1.49831947e+01 3 -4.61358493e+01 2.26372163e+00 3.24095608e+01 | -4.61358493e+01 2.26372163e+00 3.24095608e+01 4 -7.25265979e+01 -6.19976660e+01 -2.81489523e+01 | -7.25265979e+01 -6.19976660e+01 -2.81489523e+01 5 1.03751351e+02 6.15679624e+01 -1.92438032e+01 | 1.03751351e+02 6.15679624e+01 -1.92438032e+01 6 1.49110965e+01 -1.83401802e+00 1.49831947e+01 | 1.49110965e+01 -1.83401802e+00 1.49831947e+01 7 -4.61358493e+01 2.26372163e+00 3.24095608e+01 | -4.61358493e+01 2.26372163e+00 3.24095608e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FFT (Configuration in file "config-Zn-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11.7329951873 2^p V(r_1,...,r_N) = 11.7329951873 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.78767902e+01 -8.38758038e+00 1.82210770e+01 | -2.78767902e+01 -8.38758038e+00 1.82210770e+01 1 1.11462764e+01 1.79061311e+01 1.76914577e+01 | 1.11462764e+01 1.79061311e+01 1.76914577e+01 2 2.67610415e+01 -1.22983562e+01 -2.76035042e+01 | 2.67610415e+01 -1.22983562e+01 -2.76035042e+01 3 -1.00305277e+01 2.77980547e+00 -8.30903046e+00 | -1.00305277e+01 2.77980547e+00 -8.30903046e+00 4 -2.78767902e+01 -8.38758038e+00 1.82210770e+01 | -2.78767902e+01 -8.38758038e+00 1.82210770e+01 5 1.11462764e+01 1.79061311e+01 1.76914577e+01 | 1.11462764e+01 1.79061311e+01 1.76914577e+01 6 2.67610415e+01 -1.22983562e+01 -2.76035042e+01 | 2.67610415e+01 -1.22983562e+01 -2.76035042e+01 7 -1.00305277e+01 2.77980547e+00 -8.30903046e+00 | -1.00305277e+01 2.77980547e+00 -8.30903046e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTT (Configuration in file "config-Zr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10553396862.5 2^p V(r_1,...,r_N) = 10553396862.5 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.49812264e+09 -3.02837958e+09 -7.56848252e+09 | -7.49812264e+09 -3.02837958e+09 -7.56848252e+09 1 1.37432299e+09 5.32381419e+09 -4.35465482e+09 | 1.37432299e+09 5.32381419e+09 -4.35465482e+09 2 8.24394594e+09 -4.45167818e+09 1.01107788e+10 | 8.24394594e+09 -4.45167818e+09 1.01107788e+10 3 -2.12014629e+09 2.15624357e+09 1.81235851e+09 | -2.12014629e+09 2.15624357e+09 1.81235851e+09 4 -7.49812264e+09 -3.02837958e+09 -7.56848252e+09 | -7.49812264e+09 -3.02837958e+09 -7.56848252e+09 5 1.37432299e+09 5.32381419e+09 -4.35465482e+09 | 1.37432299e+09 5.32381419e+09 -4.35465482e+09 6 8.24394594e+09 -4.45167818e+09 1.01107788e+10 | 8.24394594e+09 -4.45167818e+09 1.01107788e+10 7 -2.12014629e+09 2.15624357e+09 1.81235851e+09 | -2.12014629e+09 2.15624357e+09 1.81235851e+09 8 -7.49812264e+09 -3.02837958e+09 -7.56848252e+09 | -7.49812264e+09 -3.02837958e+09 -7.56848252e+09 9 1.37432299e+09 5.32381419e+09 -4.35465482e+09 | 1.37432299e+09 5.32381419e+09 -4.35465482e+09 10 8.24394594e+09 -4.45167818e+09 1.01107788e+10 | 8.24394594e+09 -4.45167818e+09 1.01107788e+10 11 -2.12014629e+09 2.15624357e+09 1.81235851e+09 | -2.12014629e+09 2.15624357e+09 1.81235851e+09 12 -7.49812264e+09 -3.02837958e+09 -7.56848252e+09 | -7.49812264e+09 -3.02837958e+09 -7.56848252e+09 13 1.37432299e+09 5.32381419e+09 -4.35465482e+09 | 1.37432299e+09 5.32381419e+09 -4.35465482e+09 14 8.24394594e+09 -4.45167818e+09 1.01107788e+10 | 8.24394594e+09 -4.45167818e+09 1.01107788e+10 15 -2.12014629e+09 2.15624357e+09 1.81235851e+09 | -2.12014629e+09 2.15624357e+09 1.81235851e+09 16 -7.49812264e+09 -3.02837958e+09 -7.56848252e+09 | -7.49812264e+09 -3.02837958e+09 -7.56848252e+09 17 1.37432299e+09 5.32381419e+09 -4.35465482e+09 | 1.37432299e+09 5.32381419e+09 -4.35465482e+09 18 8.24394594e+09 -4.45167818e+09 1.01107788e+10 | 8.24394594e+09 -4.45167818e+09 1.01107788e+10 19 -2.12014629e+09 2.15624357e+09 1.81235851e+09 | -2.12014629e+09 2.15624357e+09 1.81235851e+09 20 -7.49812264e+09 -3.02837958e+09 -7.56848252e+09 | -7.49812264e+09 -3.02837958e+09 -7.56848252e+09 21 1.37432299e+09 5.32381419e+09 -4.35465482e+09 | 1.37432299e+09 5.32381419e+09 -4.35465482e+09 22 8.24394594e+09 -4.45167818e+09 1.01107788e+10 | 8.24394594e+09 -4.45167818e+09 1.01107788e+10 23 -2.12014629e+09 2.15624357e+09 1.81235851e+09 | -2.12014629e+09 2.15624357e+09 1.81235851e+09 24 -7.49812264e+09 -3.02837958e+09 -7.56848252e+09 | -7.49812264e+09 -3.02837958e+09 -7.56848252e+09 25 1.37432299e+09 5.32381419e+09 -4.35465482e+09 | 1.37432299e+09 5.32381419e+09 -4.35465482e+09 26 8.24394594e+09 -4.45167818e+09 1.01107788e+10 | 8.24394594e+09 -4.45167818e+09 1.01107788e+10 27 -2.12014629e+09 2.15624357e+09 1.81235851e+09 | -2.12014629e+09 2.15624357e+09 1.81235851e+09 28 -7.49812264e+09 -3.02837958e+09 -7.56848252e+09 | -7.49812264e+09 -3.02837958e+09 -7.56848252e+09 29 1.37432299e+09 5.32381419e+09 -4.35465482e+09 | 1.37432299e+09 5.32381419e+09 -4.35465482e+09 30 8.24394594e+09 -4.45167818e+09 1.01107788e+10 | 8.24394594e+09 -4.45167818e+09 1.01107788e+10 31 -2.12014629e+09 2.15624357e+09 1.81235851e+09 | -2.12014629e+09 2.15624357e+09 1.81235851e+09 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTF (Configuration in file "config-Zr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 229145.090352 2^p V(r_1,...,r_N) = 229145.090352 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.37528796e+05 2.39680730e+05 -3.38236213e+04 | -2.37528796e+05 2.39680730e+05 -3.38236213e+04 1 2.41577442e+05 -2.38832693e+05 1.15860355e+04 | 2.41577442e+05 -2.38832693e+05 1.15860355e+04 2 1.77712071e+04 -1.83795772e+04 1.33901626e+04 | 1.77712071e+04 -1.83795772e+04 1.33901626e+04 3 -2.18198535e+04 1.75315401e+04 8.84742319e+03 | -2.18198535e+04 1.75315401e+04 8.84742319e+03 4 -2.37528796e+05 2.39680730e+05 -3.38236213e+04 | -2.37528796e+05 2.39680730e+05 -3.38236213e+04 5 2.41577442e+05 -2.38832693e+05 1.15860355e+04 | 2.41577442e+05 -2.38832693e+05 1.15860355e+04 6 1.77712071e+04 -1.83795772e+04 1.33901626e+04 | 1.77712071e+04 -1.83795772e+04 1.33901626e+04 7 -2.18198535e+04 1.75315401e+04 8.84742319e+03 | -2.18198535e+04 1.75315401e+04 8.84742319e+03 8 -2.37528796e+05 2.39680730e+05 -3.38236213e+04 | -2.37528796e+05 2.39680730e+05 -3.38236213e+04 9 2.41577442e+05 -2.38832693e+05 1.15860355e+04 | 2.41577442e+05 -2.38832693e+05 1.15860355e+04 10 1.77712071e+04 -1.83795772e+04 1.33901626e+04 | 1.77712071e+04 -1.83795772e+04 1.33901626e+04 11 -2.18198535e+04 1.75315401e+04 8.84742319e+03 | -2.18198535e+04 1.75315401e+04 8.84742319e+03 12 -2.37528796e+05 2.39680730e+05 -3.38236213e+04 | -2.37528796e+05 2.39680730e+05 -3.38236213e+04 13 2.41577442e+05 -2.38832693e+05 1.15860355e+04 | 2.41577442e+05 -2.38832693e+05 1.15860355e+04 14 1.77712071e+04 -1.83795772e+04 1.33901626e+04 | 1.77712071e+04 -1.83795772e+04 1.33901626e+04 15 -2.18198535e+04 1.75315401e+04 8.84742319e+03 | -2.18198535e+04 1.75315401e+04 8.84742319e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFT (Configuration in file "config-Zr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 326329.986022 2^p V(r_1,...,r_N) = 326329.986022 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.88807338e+05 -2.92080913e+05 -1.72718613e+04 | 2.88807338e+05 -2.92080913e+05 -1.72718613e+04 1 -2.96526554e+05 3.09226538e+05 -3.92582081e+04 | -2.96526554e+05 3.09226538e+05 -3.92582081e+04 2 9.56349043e+03 -5.82703528e+04 3.54713954e+04 | 9.56349043e+03 -5.82703528e+04 3.54713954e+04 3 -1.84427465e+03 4.11247274e+04 2.10586740e+04 | -1.84427465e+03 4.11247274e+04 2.10586740e+04 4 2.88807338e+05 -2.92080913e+05 -1.72718613e+04 | 2.88807338e+05 -2.92080913e+05 -1.72718613e+04 5 -2.96526554e+05 3.09226538e+05 -3.92582081e+04 | -2.96526554e+05 3.09226538e+05 -3.92582081e+04 6 9.56349043e+03 -5.82703528e+04 3.54713954e+04 | 9.56349043e+03 -5.82703528e+04 3.54713954e+04 7 -1.84427465e+03 4.11247274e+04 2.10586740e+04 | -1.84427465e+03 4.11247274e+04 2.10586740e+04 8 2.88807338e+05 -2.92080913e+05 -1.72718613e+04 | 2.88807338e+05 -2.92080913e+05 -1.72718613e+04 9 -2.96526554e+05 3.09226538e+05 -3.92582081e+04 | -2.96526554e+05 3.09226538e+05 -3.92582081e+04 10 9.56349043e+03 -5.82703528e+04 3.54713954e+04 | 9.56349043e+03 -5.82703528e+04 3.54713954e+04 11 -1.84427465e+03 4.11247274e+04 2.10586740e+04 | -1.84427465e+03 4.11247274e+04 2.10586740e+04 12 2.88807338e+05 -2.92080913e+05 -1.72718613e+04 | 2.88807338e+05 -2.92080913e+05 -1.72718613e+04 13 -2.96526554e+05 3.09226538e+05 -3.92582081e+04 | -2.96526554e+05 3.09226538e+05 -3.92582081e+04 14 9.56349043e+03 -5.82703528e+04 3.54713954e+04 | 9.56349043e+03 -5.82703528e+04 3.54713954e+04 15 -1.84427465e+03 4.11247274e+04 2.10586740e+04 | -1.84427465e+03 4.11247274e+04 2.10586740e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFF (Configuration in file "config-Zr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 170572.412784 2^p V(r_1,...,r_N) = 170572.412784 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.69664269e+05 -7.10837394e+04 -3.00436926e+05 | -2.69664269e+05 -7.10837394e+04 -3.00436926e+05 1 5.40920010e+03 4.43360936e+04 -4.53795216e+04 | 5.40920010e+03 4.43360936e+04 -4.53795216e+04 2 2.74379539e+05 -8.75442654e+04 2.36325712e+05 | 2.74379539e+05 -8.75442654e+04 2.36325712e+05 3 -1.01244695e+04 1.14291911e+05 1.09490736e+05 | -1.01244695e+04 1.14291911e+05 1.09490736e+05 4 -2.69664269e+05 -7.10837394e+04 -3.00436926e+05 | -2.69664269e+05 -7.10837394e+04 -3.00436926e+05 5 5.40920010e+03 4.43360936e+04 -4.53795216e+04 | 5.40920010e+03 4.43360936e+04 -4.53795216e+04 6 2.74379539e+05 -8.75442654e+04 2.36325712e+05 | 2.74379539e+05 -8.75442654e+04 2.36325712e+05 7 -1.01244695e+04 1.14291911e+05 1.09490736e+05 | -1.01244695e+04 1.14291911e+05 1.09490736e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTT (Configuration in file "config-Zr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 229614.823854 2^p V(r_1,...,r_N) = 229614.823854 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.49645727e+04 -8.17564322e+04 7.58417232e+04 | -4.49645727e+04 -8.17564322e+04 7.58417232e+04 1 4.31340024e+04 -4.27209832e+04 -4.71675074e+04 | 4.31340024e+04 -4.27209832e+04 -4.71675074e+04 2 4.99388542e+04 4.09438037e+04 5.24983060e+04 | 4.99388542e+04 4.09438037e+04 5.24983060e+04 3 -4.81082839e+04 8.35336116e+04 -8.11725217e+04 | -4.81082839e+04 8.35336116e+04 -8.11725217e+04 4 -4.49645727e+04 -8.17564322e+04 7.58417232e+04 | -4.49645727e+04 -8.17564322e+04 7.58417232e+04 5 4.31340024e+04 -4.27209832e+04 -4.71675074e+04 | 4.31340024e+04 -4.27209832e+04 -4.71675074e+04 6 4.99388542e+04 4.09438037e+04 5.24983060e+04 | 4.99388542e+04 4.09438037e+04 5.24983060e+04 7 -4.81082839e+04 8.35336116e+04 -8.11725217e+04 | -4.81082839e+04 8.35336116e+04 -8.11725217e+04 8 -4.49645727e+04 -8.17564322e+04 7.58417232e+04 | -4.49645727e+04 -8.17564322e+04 7.58417232e+04 9 4.31340024e+04 -4.27209832e+04 -4.71675074e+04 | 4.31340024e+04 -4.27209832e+04 -4.71675074e+04 10 4.99388542e+04 4.09438037e+04 5.24983060e+04 | 4.99388542e+04 4.09438037e+04 5.24983060e+04 11 -4.81082839e+04 8.35336116e+04 -8.11725217e+04 | -4.81082839e+04 8.35336116e+04 -8.11725217e+04 12 -4.49645727e+04 -8.17564322e+04 7.58417232e+04 | -4.49645727e+04 -8.17564322e+04 7.58417232e+04 13 4.31340024e+04 -4.27209832e+04 -4.71675074e+04 | 4.31340024e+04 -4.27209832e+04 -4.71675074e+04 14 4.99388542e+04 4.09438037e+04 5.24983060e+04 | 4.99388542e+04 4.09438037e+04 5.24983060e+04 15 -4.81082839e+04 8.35336116e+04 -8.11725217e+04 | -4.81082839e+04 8.35336116e+04 -8.11725217e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTF (Configuration in file "config-Zr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 41117.7438861 2^p V(r_1,...,r_N) = 41117.7438861 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.26518505e+04 2.03264215e+04 -1.94431433e+04 | -2.26518505e+04 2.03264215e+04 -1.94431433e+04 1 3.23173019e+04 -2.66750827e+04 -4.39664772e+04 | 3.23173019e+04 -2.66750827e+04 -4.39664772e+04 2 1.31847784e+04 1.35574959e+04 3.71635855e+04 | 1.31847784e+04 1.35574959e+04 3.71635855e+04 3 -2.28502298e+04 -7.20883466e+03 2.62460351e+04 | -2.28502298e+04 -7.20883466e+03 2.62460351e+04 4 -2.26518505e+04 2.03264215e+04 -1.94431433e+04 | -2.26518505e+04 2.03264215e+04 -1.94431433e+04 5 3.23173019e+04 -2.66750827e+04 -4.39664772e+04 | 3.23173019e+04 -2.66750827e+04 -4.39664772e+04 6 1.31847784e+04 1.35574959e+04 3.71635855e+04 | 1.31847784e+04 1.35574959e+04 3.71635855e+04 7 -2.28502298e+04 -7.20883466e+03 2.62460351e+04 | -2.28502298e+04 -7.20883466e+03 2.62460351e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FFT (Configuration in file "config-Zr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 33019.7570675 2^p V(r_1,...,r_N) = 33019.7570675 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.94957011e+04 -2.17053340e+04 -1.84177611e+03 | -1.94957011e+04 -2.17053340e+04 -1.84177611e+03 1 1.47252572e+04 3.58990130e+04 2.20987787e+04 | 1.47252572e+04 3.58990130e+04 2.20987787e+04 2 1.63349158e+04 -3.31966744e+04 -2.51377161e+04 | 1.63349158e+04 -3.31966744e+04 -2.51377161e+04 3 -1.15644720e+04 1.90029955e+04 4.88071356e+03 | -1.15644720e+04 1.90029955e+04 4.88071356e+03 4 -1.94957011e+04 -2.17053340e+04 -1.84177611e+03 | -1.94957011e+04 -2.17053340e+04 -1.84177611e+03 5 1.47252572e+04 3.58990130e+04 2.20987787e+04 | 1.47252572e+04 3.58990130e+04 2.20987787e+04 6 1.63349158e+04 -3.31966744e+04 -2.51377161e+04 | 1.63349158e+04 -3.31966744e+04 -2.51377161e+04 7 -1.15644720e+04 1.90029955e+04 4.88071356e+03 | -1.15644720e+04 1.90029955e+04 4.88071356e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ac Ag Al Am Ar As At Au B Ba Be Bh Bi Bk Br C Ca Cd Ce Cf Cl Cm Cn Co Cr Cs Cu Db Ds Dy Er Es Eu F Fe Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Md Mg Mn Mo Mt N Na Nb Nd Ne Ni No Np O Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm U V W Xe Y Yb Zn Zr, PBC = TFF (Configuration in file "config-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuMdMgMnMoMtNNaNbNdNeNiNoNpOOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmUVWXeYYbZnZr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6251725.46181 2^p V(r_1,...,r_N) = 6251725.46181 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.24744932e+04 -9.71660249e+03 -6.54173310e+03 | -1.24744932e+04 -9.71660249e+03 -6.54173310e+03 1 6.40119701e+05 9.31871692e+05 -1.77004284e+06 | 6.40119701e+05 9.31871692e+05 -1.77004284e+06 2 3.72178495e+05 -1.38681376e+06 8.21612169e+05 | 3.72178495e+05 -1.38681376e+06 8.21612169e+05 3 -1.00723212e+06 4.54991073e+05 9.53133893e+05 | -1.00723212e+06 4.54991073e+05 9.53133893e+05 4 1.59559191e+03 -1.85250145e+03 -3.61972872e+03 | 1.59559191e+03 -1.85250145e+03 -3.61972872e+03 5 -2.16483552e+05 -3.26824969e+04 -2.61230971e+05 | -2.16483552e+05 -3.26824969e+04 -2.61230971e+05 6 -2.84930779e+05 -1.45995710e+05 -1.36543939e+05 | -2.84930779e+05 -1.45995710e+05 -1.36543939e+05 7 -1.37571807e+05 -1.80600396e+05 -2.81450379e+04 | -1.37571807e+05 -1.80600396e+05 -2.81450379e+04 8 2.58860670e+03 -1.15888741e+04 -1.19834858e+04 | 2.58860670e+03 -1.15888741e+04 -1.19834858e+04 9 2.36853432e+05 -1.63452752e+05 -6.25653382e+04 | 2.36853432e+05 -1.63452752e+05 -6.25653382e+04 10 1.50802716e+02 -5.93855030e+02 -2.79879240e+02 | 1.50802716e+02 -5.93855030e+02 -2.79879240e+02 11 5.46496470e+05 -2.28940622e+05 3.42807386e+05 | 5.46496470e+05 -2.28940622e+05 3.42807386e+05 12 1.49595739e+02 -6.90420363e+02 -6.22015884e+02 | 1.49595739e+02 -6.90420363e+02 -6.22015884e+02 13 1.64358403e+04 -2.09901928e+04 -6.16094408e+02 | 1.64358403e+04 -2.09901928e+04 -6.16094408e+02 14 2.24483578e+02 -5.69078434e+01 2.14782881e+02 | 2.24483578e+02 -5.69078434e+01 2.14782881e+02 15 -1.57151209e+04 5.00330698e+04 -6.50826986e+04 | -1.57151209e+04 5.00330698e+04 -6.50826986e+04 16 1.93319384e+03 2.56964731e+03 -2.97010579e+03 | 1.93319384e+03 2.56964731e+03 -2.97010579e+03 17 -1.03361283e+03 2.87328592e+03 -2.60311197e+03 | -1.03361283e+03 2.87328592e+03 -2.60311197e+03 18 4.67473101e+03 5.66195055e+02 -5.71467964e+03 | 4.67473101e+03 5.66195055e+02 -5.71467964e+03 19 -8.40995488e+02 8.46169144e+03 -4.76730000e+03 | -8.40995488e+02 8.46169144e+03 -4.76730000e+03 20 3.91193363e+03 3.10444577e+03 -3.96194700e+03 | 3.91193363e+03 3.10444577e+03 -3.96194700e+03 21 3.08515959e+02 -5.05271898e+02 -1.26299396e+02 | 3.08515959e+02 -5.05271898e+02 -1.26299396e+02 22 4.30929591e+05 4.16479110e+05 -5.41870679e+05 | 4.30929591e+05 4.16479110e+05 -5.41870679e+05 23 1.13902140e+03 2.96480829e+03 -2.84080692e+03 | 1.13902140e+03 2.96480829e+03 -2.84080692e+03 24 -1.20218148e+05 3.85029003e+05 -1.74481586e+05 | -1.20218148e+05 3.85029003e+05 -1.74481586e+05 25 2.09456024e+03 -1.81825588e+03 -8.45364731e+02 | 2.09456024e+03 -1.81825588e+03 -8.45364731e+02 26 -3.54449336e+03 -2.04942221e+04 -2.23746767e+04 | -3.54449336e+03 -2.04942221e+04 -2.23746767e+04 27 1.02766451e+04 8.04954701e+03 -6.94603970e+03 | 1.02766451e+04 8.04954701e+03 -6.94603970e+03 28 -5.66157232e+04 -5.24792255e+04 8.04865403e+02 | -5.66157232e+04 -5.24792255e+04 8.04865403e+02 29 6.28973977e+04 6.67303682e+04 -5.08374185e+04 | 6.28973977e+04 6.67303682e+04 -5.08374185e+04 30 3.66097960e+00 -1.81328321e+00 7.05366943e+00 | 3.66097960e+00 -1.81328321e+00 7.05366943e+00 31 -2.08834124e+04 4.11698051e+03 5.01799798e+04 | -2.08834124e+04 4.11698051e+03 5.01799798e+04 32 5.95301137e+00 -9.57954836e-01 -8.21423404e+00 | 5.95301137e+00 -9.57954836e-01 -8.21423404e+00 33 -1.86626713e+04 -1.26487845e+04 -8.95028943e+02 | -1.86626713e+04 -1.26487845e+04 -8.95028943e+02 34 -7.15980717e+04 -2.53884883e+05 -2.05629332e+05 | -7.15980717e+04 -2.53884883e+05 -2.05629332e+05 35 3.53103439e+02 9.00185472e+03 -2.46968442e+03 | 3.53103439e+02 9.00185472e+03 -2.46968442e+03 36 -2.40531076e+03 -2.17215722e+03 -1.50682297e+03 | -2.40531076e+03 -2.17215722e+03 -1.50682297e+03 37 -4.43698000e+05 -1.91136043e+05 -3.89767486e+05 | -4.43698000e+05 -1.91136043e+05 -3.89767486e+05 38 -2.20578939e+03 1.17367847e+04 -1.65367604e+04 | -2.20578939e+03 1.17367847e+04 -1.65367604e+04 39 -6.20153427e+04 -2.63639455e+04 7.18619054e+04 | -6.20153427e+04 -2.63639455e+04 7.18619054e+04 40 2.71873890e+04 -4.82808714e+04 -8.32005699e+03 | 2.71873890e+04 -4.82808714e+04 -8.32005699e+03 41 1.84597612e+03 2.00439900e+03 -2.28782019e+03 | 1.84597612e+03 2.00439900e+03 -2.28782019e+03 42 -3.80414617e+02 5.07563375e+02 -3.02126097e+03 | -3.80414617e+02 5.07563375e+02 -3.02126097e+03 43 3.40825218e+05 1.55367828e+04 4.03022548e+05 | 3.40825218e+05 1.55367828e+04 4.03022548e+05 44 -1.74544535e+04 -1.76240563e+04 -1.26645736e+04 | -1.74544535e+04 -1.76240563e+04 -1.26645736e+04 45 1.04817909e+05 -9.24060589e+04 -8.00636965e+03 | 1.04817909e+05 -9.24060589e+04 -8.00636965e+03 46 2.56290645e+03 -2.40793436e+04 1.75984975e+04 | 2.56290645e+03 -2.40793436e+04 1.75984975e+04 47 4.11651322e+03 -6.24390359e+03 3.12423706e+03 | 4.11651322e+03 -6.24390359e+03 3.12423706e+03 48 -1.30169990e+00 -3.52183278e+03 -2.13904612e+03 | -1.30169990e+00 -3.52183278e+03 -2.13904612e+03 49 1.54938623e+03 1.38768424e+03 -2.24844218e+02 | 1.54938623e+03 1.38768424e+03 -2.24844218e+02 50 5.08885828e+03 3.25426667e+04 -3.16154145e+04 | 5.08885828e+03 3.25426667e+04 -3.16154145e+04 51 2.57925151e+03 3.38115599e+03 -1.93090533e+03 | 2.57925151e+03 3.38115599e+03 -1.93090533e+03 52 -1.83046962e+04 4.27039979e+04 -2.20068201e+04 | -1.83046962e+04 4.27039979e+04 -2.20068201e+04 53 -1.03934504e+01 3.03646743e+01 -7.89765588e+00 | -1.03934504e+01 3.03646743e+01 -7.89765588e+00 54 7.73807069e+01 5.06540227e+03 2.46239901e+03 | 7.73807069e+01 5.06540227e+03 2.46239901e+03 55 -1.93715693e+02 1.03645034e+02 -3.16299216e+02 | -1.93715693e+02 1.03645034e+02 -3.16299216e+02 56 6.08117198e+04 1.80864234e+05 -1.59219696e+05 | 6.08117198e+04 1.80864234e+05 -1.59219696e+05 57 2.35874033e+04 1.08070736e+05 -9.56834619e+04 | 2.35874033e+04 1.08070736e+05 -9.56834619e+04 58 7.90029999e+04 -5.92376234e+04 1.84591540e+05 | 7.90029999e+04 -5.92376234e+04 1.84591540e+05 59 -3.36974974e+02 3.26380019e+02 7.28510914e+01 | -3.36974974e+02 3.26380019e+02 7.28510914e+01 60 -9.41252860e+04 1.24340118e+05 -2.01150407e+04 | -9.41252860e+04 1.24340118e+05 -2.01150407e+04 61 -1.14102330e+03 2.06683935e+03 -2.16703500e+03 | -1.14102330e+03 2.06683935e+03 -2.16703500e+03 62 9.42758984e+03 3.21281762e+03 1.48988534e+04 | 9.42758984e+03 3.21281762e+03 1.48988534e+04 63 -5.30333821e+02 1.23433919e+03 1.00785452e+03 | -5.30333821e+02 1.23433919e+03 1.00785452e+03 64 -2.72763685e+05 -2.47537043e+05 6.99846685e+04 | -2.72763685e+05 -2.47537043e+05 6.99846685e+04 65 2.59984836e+05 2.31122937e+05 -1.09374607e+05 | 2.59984836e+05 2.31122937e+05 -1.09374607e+05 66 2.07872323e+04 -5.21340511e+03 3.23073907e+04 | 2.07872323e+04 -5.21340511e+03 3.23073907e+04 67 -1.29753220e+04 -6.61722394e+03 1.14477641e+03 | -1.29753220e+04 -6.61722394e+03 1.14477641e+03 68 1.97994342e+00 -1.05112602e+00 9.26416077e-02 | 1.97994342e+00 -1.05112602e+00 9.26416077e-02 69 9.55062198e+03 -1.43785500e+05 1.74860915e+05 | 9.55062198e+03 -1.43785500e+05 1.74860915e+05 70 -2.59064417e+03 -2.64583628e+03 2.28782728e+03 | -2.59064417e+03 -2.64583628e+03 2.28782728e+03 71 -1.34170043e+04 -3.03730380e+04 -3.95997052e+04 | -1.34170043e+04 -3.03730380e+04 -3.95997052e+04 72 1.50777025e+05 -6.95307206e+04 1.83261750e+05 | 1.50777025e+05 -6.95307206e+04 1.83261750e+05 73 -2.24379046e+01 2.90005322e+02 2.91119893e+02 | -2.24379046e+01 2.90005322e+02 2.91119893e+02 74 7.06156735e+04 6.03364838e+03 -5.53093006e+04 | 7.06156735e+04 6.03364838e+03 -5.53093006e+04 75 3.79416223e+04 -6.85773820e+04 -1.10685917e+05 | 3.79416223e+04 -6.85773820e+04 -1.10685917e+05 76 1.64834854e+04 -5.07283016e+04 6.39834485e+04 | 1.64834854e+04 -5.07283016e+04 6.39834485e+04 77 -2.66538262e+02 -1.74759982e+02 -6.67283596e+01 | -2.66538262e+02 -1.74759982e+02 -6.67283596e+01 78 2.41196258e-01 -9.89997704e-02 -5.96626650e-02 | 2.41196258e-01 -9.89997704e-02 -5.96626650e-02 79 2.48685351e+03 1.42804685e+04 -1.19123489e+04 | 2.48685351e+03 1.42804685e+04 -1.19123489e+04 80 1.16741865e+02 -7.05208628e+03 1.66170675e+03 | 1.16741865e+02 -7.05208628e+03 1.66170675e+03 81 -1.82090660e+04 -3.61700290e+04 -3.51693072e+04 | -1.82090660e+04 -3.61700290e+04 -3.51693072e+04 82 5.14510292e+05 -1.62907760e+03 -3.61360273e+05 | 5.14510292e+05 -1.62907760e+03 -3.61360273e+05 83 -2.45455635e+03 9.04551189e+03 -2.18817682e+03 | -2.45455635e+03 9.04551189e+03 -2.18817682e+03 84 -6.33346608e+05 1.38382802e+05 4.84987865e+05 | -6.33346608e+05 1.38382802e+05 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2.60787980e+04 4.25780498e+03 | 2.26063679e+04 2.60787980e+04 4.25780498e+03 467 4.49078798e+04 -4.72073351e+04 -3.23306600e+03 | 4.49078798e+04 -4.72073351e+04 -3.23306600e+03 468 -2.83994943e+05 3.16532475e+05 -3.86243535e+04 | -2.83994943e+05 3.16532475e+05 -3.86243535e+04 469 -8.76496907e+01 2.66286714e+03 -3.63982864e+03 | -8.76496907e+01 2.66286714e+03 -3.63982864e+03 470 -1.54316963e+04 -6.91055505e+03 2.41126417e+04 | -1.54316963e+04 -6.91055505e+03 2.41126417e+04 471 -4.90369356e+03 2.96457327e+03 3.64986988e+03 | -4.90369356e+03 2.96457327e+03 3.64986988e+03 472 6.15697043e+02 -2.32162210e+03 -1.25133498e+04 | 6.15697043e+02 -2.32162210e+03 -1.25133498e+04 473 -2.23672039e+03 4.90353628e+04 -7.40446406e+04 | -2.23672039e+03 4.90353628e+04 -7.40446406e+04 474 -4.57885098e+04 -9.27825940e+04 7.55400943e+04 | -4.57885098e+04 -9.27825940e+04 7.55400943e+04 475 1.82695718e+04 4.87838979e+03 1.07025594e+02 | 1.82695718e+04 4.87838979e+03 1.07025594e+02 476 -1.88458739e+05 -3.51733677e+05 -1.02768037e+05 | -1.88458739e+05 -3.51733677e+05 -1.02768037e+05 477 1.85958034e+05 2.80229611e+05 -2.02517011e+04 | 1.85958034e+05 2.80229611e+05 -2.02517011e+04 478 4.04549614e+04 -1.64676103e+03 4.16255569e+04 | 4.04549614e+04 -1.64676103e+03 4.16255569e+04 479 2.44562612e+04 4.76590831e+04 3.97886809e+04 | 2.44562612e+04 4.76590831e+04 3.97886809e+04 480 -2.91932488e+03 2.10561957e+03 2.09716557e+03 | -2.91932488e+03 2.10561957e+03 2.09716557e+03 481 -8.62086503e+04 -4.26222856e+03 8.93607425e+04 | -8.62086503e+04 -4.26222856e+03 8.93607425e+04 482 -1.12193602e+03 1.30357504e+03 3.18524640e+03 | -1.12193602e+03 1.30357504e+03 3.18524640e+03 483 1.12785125e+04 -5.55709049e+03 5.89887547e+03 | 1.12785125e+04 -5.55709049e+03 5.89887547e+03 484 4.15450174e+05 4.27692904e+05 3.71814293e+05 | 4.15450174e+05 4.27692904e+05 3.71814293e+05 485 8.38774219e+04 1.14252173e+05 1.54275367e+05 | 8.38774219e+04 1.14252173e+05 1.54275367e+05 486 -7.54763594e+03 1.09119600e+04 2.69421287e+03 | -7.54763594e+03 1.09119600e+04 2.69421287e+03 487 -8.80465994e+02 -1.31968666e+01 5.65300713e+03 | -8.80465994e+02 -1.31968666e+01 5.65300713e+03 488 -1.99313630e+01 -1.56215904e+01 2.15645168e+01 | -1.99313630e+01 -1.56215904e+01 2.15645168e+01 489 2.27228334e+02 -1.62086525e+04 1.33380656e+04 | 2.27228334e+02 -1.62086525e+04 1.33380656e+04 490 -7.84726306e+01 -4.67048370e+01 9.32710108e+00 | -7.84726306e+01 -4.67048370e+01 9.32710108e+00 491 3.28520162e+02 2.23619562e+02 2.72459105e+02 | 3.28520162e+02 2.23619562e+02 2.72459105e+02 492 -3.14181942e+04 3.04738572e+04 -7.78955474e+03 | -3.14181942e+04 3.04738572e+04 -7.78955474e+03 493 -3.76249221e+03 -7.93365232e+03 1.69671056e+02 | -3.76249221e+03 -7.93365232e+03 1.69671056e+02 494 -7.49118180e+03 1.07172024e+05 6.10710511e+04 | -7.49118180e+03 1.07172024e+05 6.10710511e+04 495 -2.18248668e+03 -8.95310856e+03 9.33111070e+03 | -2.18248668e+03 -8.95310856e+03 9.33111070e+03 496 4.00727493e+02 3.27245020e+02 -4.97120473e+02 | 4.00727493e+02 3.27245020e+02 -4.97120473e+02 497 9.13903159e+02 9.81549575e+01 5.62487586e+02 | 9.13903159e+02 9.81549575e+01 5.62487586e+02 498 1.17813074e+02 3.74509864e+01 2.61762032e+01 | 1.17813074e+02 3.74509864e+01 2.61762032e+01 499 4.33478524e+03 4.36990188e+03 1.35675362e+03 | 4.33478524e+03 4.36990188e+03 1.35675362e+03 500 1.28561630e+04 1.89690962e+05 2.07036444e+05 | 1.28561630e+04 1.89690962e+05 2.07036444e+05 501 1.83486418e+05 7.85793465e+04 1.62225780e+05 | 1.83486418e+05 7.85793465e+04 1.62225780e+05 502 4.96470971e+03 -4.40349447e+04 4.88740755e+04 | 4.96470971e+03 -4.40349447e+04 4.88740755e+04 503 -1.00393664e+02 6.05489995e+01 1.30348956e+02 | -1.00393664e+02 6.05489995e+01 1.30348956e+02 504 5.48302922e+04 -7.58441488e+03 5.91054373e+04 | 5.48302922e+04 -7.58441488e+03 5.91054373e+04 505 -5.44305519e+04 2.19937951e+05 1.95561871e+05 | -5.44305519e+04 2.19937951e+05 1.95561871e+05 506 -1.16902941e+03 6.65432736e+02 5.11808595e+02 | -1.16902941e+03 6.65432736e+02 5.11808595e+02 507 3.75440269e+02 1.20422935e+02 4.38205362e+02 | 3.75440269e+02 1.20422935e+02 4.38205362e+02 508 -2.95664796e+05 -5.75795696e+04 3.54292112e+05 | -2.95664796e+05 -5.75795696e+04 3.54292112e+05 509 8.16887748e+04 4.92535216e+05 3.10969081e+05 | 8.16887748e+04 4.92535216e+05 3.10969081e+05 510 1.67143427e+04 -1.46540984e+04 4.17160311e+04 | 1.67143427e+04 -1.46540984e+04 4.17160311e+04 511 -1.42178524e+02 2.97395012e+02 5.31043745e+02 | -1.42178524e+02 2.97395012e+02 5.31043745e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ac Ag Al Am Ar As At Au B Ba Be Bh Bi Bk Br C Ca Cd Ce Cf Cl Cm Cn Co Cr Cs Cu Db Ds Dy Er Es Eu F Fe Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Md Mg Mn Mo Mt N Na Nb Nd Ne Ni No Np O Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm U V W Xe Y Yb Zn Zr, PBC = FTF (Configuration in file "config-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuMdMgMnMoMtNNaNbNdNeNiNoNpOOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmUVWXeYYbZnZr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4997887.39645 2^p V(r_1,...,r_N) = 4997887.39645 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.63458778e+05 -5.35301898e+04 -1.79150879e+05 | -2.63458778e+05 -5.35301898e+04 -1.79150879e+05 1 1.11471773e+05 1.03001539e+05 -1.21724489e+05 | 1.11471773e+05 1.03001539e+05 -1.21724489e+05 2 2.30755002e+05 -1.29063392e+05 1.56691951e+05 | 2.30755002e+05 -1.29063392e+05 1.56691951e+05 3 -7.75619385e+04 1.11128715e+05 8.03016670e+04 | -7.75619385e+04 1.11128715e+05 8.03016670e+04 4 9.89580837e+02 -3.11018945e+02 -9.46688323e+02 | 9.89580837e+02 -3.11018945e+02 -9.46688323e+02 5 -6.37352755e+02 4.40287564e+02 -1.04963122e+03 | -6.37352755e+02 4.40287564e+02 -1.04963122e+03 6 2.20020977e+03 -4.03579088e+03 -8.73202752e+03 | 2.20020977e+03 -4.03579088e+03 -8.73202752e+03 7 3.00330524e+04 1.73061152e+04 1.08363660e+03 | 3.00330524e+04 1.73061152e+04 1.08363660e+03 8 -1.44513909e+04 -1.25394144e+03 -2.38531833e+04 | -1.44513909e+04 -1.25394144e+03 -2.38531833e+04 9 1.00988840e+04 2.54828958e+04 -6.32279002e+03 | 1.00988840e+04 2.54828958e+04 -6.32279002e+03 10 -1.32524898e+04 7.23637572e+04 -9.25791130e+04 | -1.32524898e+04 7.23637572e+04 -9.25791130e+04 11 1.08380439e+04 6.19314748e+04 -1.32802882e+05 | 1.08380439e+04 6.19314748e+04 -1.32802882e+05 12 -7.68157306e+03 -2.54960666e+04 -1.64488623e+04 | -7.68157306e+03 -2.54960666e+04 -1.64488623e+04 13 2.13982424e+04 1.78570215e+04 -3.87697084e+03 | 2.13982424e+04 1.78570215e+04 -3.87697084e+03 14 2.06292461e+03 2.97719535e+04 -3.14840197e+04 | 2.06292461e+03 2.97719535e+04 -3.14840197e+04 15 2.83007072e+04 3.74606818e+04 -2.68837461e+03 | 2.83007072e+04 3.74606818e+04 -2.68837461e+03 16 -1.07649378e+04 2.11917233e+03 -6.68731832e+03 | -1.07649378e+04 2.11917233e+03 -6.68731832e+03 17 5.48503249e+04 -1.57519931e+05 -2.04728797e+05 | 5.48503249e+04 -1.57519931e+05 -2.04728797e+05 18 1.32665271e+03 1.69130363e+03 2.47900255e+02 | 1.32665271e+03 1.69130363e+03 2.47900255e+02 19 -2.09748986e+05 -2.62705993e+05 1.67387986e+05 | -2.09748986e+05 -2.62705993e+05 1.67387986e+05 20 9.03217766e+01 4.85327970e+01 -6.69423500e+00 | 9.03217766e+01 4.85327970e+01 -6.69423500e+00 21 -1.05126064e+05 4.69229667e+04 3.11939699e+03 | -1.05126064e+05 4.69229667e+04 3.11939699e+03 22 -1.96472832e+04 -4.07110064e+03 5.29005003e+01 | -1.96472832e+04 -4.07110064e+03 5.29005003e+01 23 2.85231788e+05 -2.36351168e+05 4.63639543e+04 | 2.85231788e+05 -2.36351168e+05 4.63639543e+04 24 7.67234726e+04 -7.24364397e+04 -1.86030571e+04 | 7.67234726e+04 -7.24364397e+04 -1.86030571e+04 25 2.94126608e+03 1.98388203e+03 -3.59659514e+02 | 2.94126608e+03 1.98388203e+03 -3.59659514e+02 26 2.09425689e+00 -4.35921229e-01 -2.12490777e+00 | 2.09425689e+00 -4.35921229e-01 -2.12490777e+00 27 2.48548068e+04 3.77304877e+04 -4.33165918e+04 | 2.48548068e+04 3.77304877e+04 -4.33165918e+04 28 -1.58475391e+02 3.73680026e+02 -2.12163761e+01 | -1.58475391e+02 3.73680026e+02 -2.12163761e+01 29 6.10455348e+01 5.22268234e+02 -7.39648073e+02 | 6.10455348e+01 5.22268234e+02 -7.39648073e+02 30 6.62357620e+02 -6.63032784e+02 1.90018973e+01 | 6.62357620e+02 -6.63032784e+02 1.90018973e+01 31 -4.53980569e+03 -6.82185227e+03 -1.89998206e+03 | -4.53980569e+03 -6.82185227e+03 -1.89998206e+03 32 -2.84771032e+05 2.17736139e+05 -4.31471977e+05 | -2.84771032e+05 2.17736139e+05 -4.31471977e+05 33 -2.08919362e+05 -1.99383015e+05 3.23785841e+04 | -2.08919362e+05 -1.99383015e+05 3.23785841e+04 34 1.79453670e+05 4.92007784e+05 1.62952781e+05 | 1.79453670e+05 4.92007784e+05 1.62952781e+05 35 -5.60771233e+03 2.25755363e+04 1.35252987e+04 | -5.60771233e+03 2.25755363e+04 1.35252987e+04 36 8.44001474e+03 7.42808115e+03 -1.82104218e+03 | 8.44001474e+03 7.42808115e+03 -1.82104218e+03 37 -4.89015898e+03 -5.06063729e+03 -1.08720758e+04 | -4.89015898e+03 -5.06063729e+03 -1.08720758e+04 38 -1.99825307e+05 -2.15280528e+04 -1.22525757e+05 | -1.99825307e+05 -2.15280528e+04 -1.22525757e+05 39 -5.79134403e+02 -1.91168721e+02 -5.01965665e+02 | -5.79134403e+02 -1.91168721e+02 -5.01965665e+02 40 1.91424196e+04 2.44846983e+04 -6.71671547e+03 | 1.91424196e+04 2.44846983e+04 -6.71671547e+03 41 -3.49843087e+04 -4.83954458e+03 -3.32949122e+04 | -3.49843087e+04 -4.83954458e+03 -3.32949122e+04 42 -4.24528838e+03 -8.83098066e+03 3.10177952e+03 | -4.24528838e+03 -8.83098066e+03 3.10177952e+03 43 3.20505661e+03 1.42292188e+04 -3.05472463e+03 | 3.20505661e+03 1.42292188e+04 -3.05472463e+03 44 1.23375369e+02 -1.92858511e+03 -2.64206050e+03 | 1.23375369e+02 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-1.12501168e+05 2.84963520e+05 | -3.26454442e+05 -1.12501168e+05 2.84963520e+05 427 -3.42851832e+04 -7.65009160e+03 3.32023322e+04 | -3.42851832e+04 -7.65009160e+03 3.32023322e+04 428 2.76804131e+05 2.75001843e+04 -3.80733966e+05 | 2.76804131e+05 2.75001843e+04 -3.80733966e+05 429 3.80582940e+01 -2.35335898e+01 -5.84827226e+01 | 3.80582940e+01 -2.35335898e+01 -5.84827226e+01 430 5.47099505e+05 -3.47286713e+05 -6.35081328e+05 | 5.47099505e+05 -3.47286713e+05 -6.35081328e+05 431 -2.48475478e+05 3.03909690e+05 3.05265964e+04 | -2.48475478e+05 3.03909690e+05 3.05265964e+04 432 -5.61020121e+04 4.61705616e+04 -4.80308857e+03 | -5.61020121e+04 4.61705616e+04 -4.80308857e+03 433 2.21785491e+00 2.92384318e+00 -3.87965217e-01 | 2.21785491e+00 2.92384318e+00 -3.87965217e-01 434 -3.15235171e+04 2.41489051e+03 -8.15756096e+04 | -3.15235171e+04 2.41489051e+03 -8.15756096e+04 435 -9.21706020e+01 2.58716513e+03 -3.86313756e+03 | -9.21706020e+01 2.58716513e+03 -3.86313756e+03 436 -1.80535624e+03 1.48648118e+03 -4.87394371e+02 | -1.80535624e+03 1.48648118e+03 -4.87394371e+02 437 4.41957905e+03 -8.23249292e+02 -4.32661282e+03 | 4.41957905e+03 -8.23249292e+02 -4.32661282e+03 438 -2.13126427e+05 2.15389310e+04 2.03462144e+05 | -2.13126427e+05 2.15389310e+04 2.03462144e+05 439 -3.24253076e+03 5.91434722e+02 4.29927524e+03 | -3.24253076e+03 5.91434722e+02 4.29927524e+03 440 2.06984857e+05 -1.75483770e+04 -2.06479697e+05 | 2.06984857e+05 -1.75483770e+04 -2.06479697e+05 441 -2.25780430e+06 -1.54451539e+05 2.24847357e+06 | -2.25780430e+06 -1.54451539e+05 2.24847357e+06 442 8.28762272e+03 7.10486439e+04 3.75559784e+04 | 8.28762272e+03 7.10486439e+04 3.75559784e+04 443 -3.70034319e+03 -7.94394675e+02 -5.42212674e+03 | -3.70034319e+03 -7.94394675e+02 -5.42212674e+03 444 -8.21435953e+04 -3.53042746e+04 -8.85953563e+04 | -8.21435953e+04 -3.53042746e+04 -8.85953563e+04 445 2.80177296e+03 -6.44135405e+01 1.89630371e+02 | 2.80177296e+03 -6.44135405e+01 1.89630371e+02 446 1.41773324e+05 8.05318085e+03 7.17709547e+04 | 1.41773324e+05 8.05318085e+03 7.17709547e+04 447 -4.03966439e+04 2.98335180e+04 2.55913324e+04 | -4.03966439e+04 2.98335180e+04 2.55913324e+04 448 -2.93429686e+03 -1.91984712e+03 -4.65736264e+03 | -2.93429686e+03 -1.91984712e+03 -4.65736264e+03 449 -1.36442436e+04 4.99150100e+02 7.84690821e+03 | -1.36442436e+04 4.99150100e+02 7.84690821e+03 450 3.73250708e+04 -3.18807969e+04 6.56631681e+03 | 3.73250708e+04 -3.18807969e+04 6.56631681e+03 451 -4.75162592e+04 2.83427990e+04 8.09578616e+03 | -4.75162592e+04 2.83427990e+04 8.09578616e+03 452 1.03821879e+05 1.23979212e+05 -3.10314495e+03 | 1.03821879e+05 1.23979212e+05 -3.10314495e+03 453 -5.35779759e+05 3.94634668e+05 1.94444751e+05 | -5.35779759e+05 3.94634668e+05 1.94444751e+05 454 1.59192327e+03 -1.44103782e+03 3.98826800e+03 | 1.59192327e+03 -1.44103782e+03 3.98826800e+03 455 2.90207167e+03 -6.04341605e+02 7.82547150e+02 | 2.90207167e+03 -6.04341605e+02 7.82547150e+02 456 5.33133814e+05 -4.05105757e+05 -1.72102423e+05 | 5.33133814e+05 -4.05105757e+05 -1.72102423e+05 457 9.66640171e+04 -9.32804444e+04 -3.58172598e+04 | 9.66640171e+04 -9.32804444e+04 -3.58172598e+04 458 -5.38481321e+02 1.51086287e+03 2.61756641e+03 | -5.38481321e+02 1.51086287e+03 2.61756641e+03 459 -6.64563491e+02 -1.04272847e+04 1.52318698e+04 | -6.64563491e+02 -1.04272847e+04 1.52318698e+04 460 -9.72857834e+03 -5.11330713e+03 -1.07360621e+04 | -9.72857834e+03 -5.11330713e+03 -1.07360621e+04 461 4.41366567e+04 7.21561527e+04 -9.67515601e+04 | 4.41366567e+04 7.21561527e+04 -9.67515601e+04 462 1.73573440e+05 -3.09789852e+05 3.99162703e+04 | 1.73573440e+05 -3.09789852e+05 3.99162703e+04 463 -2.03060293e+05 2.41275787e+05 6.79104229e+04 | -2.03060293e+05 2.41275787e+05 6.79104229e+04 464 -2.44575808e+03 1.75246373e+03 -2.62901010e+03 | -2.44575808e+03 1.75246373e+03 -2.62901010e+03 465 -3.73774267e+02 -3.98312616e+03 -4.80169833e+03 | -3.73774267e+02 -3.98312616e+03 -4.80169833e+03 466 4.30332921e+04 -3.30287286e+04 -1.22606826e+03 | 4.30332921e+04 -3.30287286e+04 -1.22606826e+03 467 -3.86900993e+04 3.64442572e+04 8.29098111e+03 | -3.86900993e+04 3.64442572e+04 8.29098111e+03 468 -4.92676016e+02 8.03885417e+02 3.38681782e+02 | -4.92676016e+02 8.03885417e+02 3.38681782e+02 469 2.72197094e+05 -2.52645467e+05 1.59494119e+05 | 2.72197094e+05 -2.52645467e+05 1.59494119e+05 470 -5.12435327e+04 -1.03582095e+04 3.90513247e+04 | -5.12435327e+04 -1.03582095e+04 3.90513247e+04 471 -1.95313171e+04 -2.67211028e+03 2.58172459e+04 | -1.95313171e+04 -2.67211028e+03 2.58172459e+04 472 -3.32642955e+04 9.53591465e+04 -3.16203635e+03 | -3.32642955e+04 9.53591465e+04 -3.16203635e+03 473 1.32000211e+04 -6.65657805e+03 -9.87818578e+02 | 1.32000211e+04 -6.65657805e+03 -9.87818578e+02 474 -1.00765077e+03 2.83478533e+03 1.46247050e+03 | -1.00765077e+03 2.83478533e+03 1.46247050e+03 475 3.75040595e+03 4.34606278e+03 5.78901393e+03 | 3.75040595e+03 4.34606278e+03 5.78901393e+03 476 -8.56087941e+03 -9.49566343e+03 1.37684462e+03 | -8.56087941e+03 -9.49566343e+03 1.37684462e+03 477 2.47539405e+04 1.90298736e+05 1.69616588e+05 | 2.47539405e+04 1.90298736e+05 1.69616588e+05 478 -2.22939617e+02 -3.45266528e+03 6.22602966e+03 | -2.22939617e+02 -3.45266528e+03 6.22602966e+03 479 -2.53269173e+03 -1.27794162e+03 2.07374056e+03 | -2.53269173e+03 -1.27794162e+03 2.07374056e+03 480 -2.16173608e+03 -1.04989106e+03 1.19153360e+03 | -2.16173608e+03 -1.04989106e+03 1.19153360e+03 481 -2.20332789e+04 -7.13009408e+04 5.04946461e+04 | -2.20332789e+04 -7.13009408e+04 5.04946461e+04 482 -1.14762435e+05 -1.60953907e+05 7.81075000e+03 | -1.14762435e+05 -1.60953907e+05 7.81075000e+03 483 -1.24143734e+01 1.87776327e+00 1.54798923e+01 | -1.24143734e+01 1.87776327e+00 1.54798923e+01 484 -2.54307129e+05 2.53738221e+05 -2.07790090e+05 | -2.54307129e+05 2.53738221e+05 -2.07790090e+05 485 7.74518385e+04 2.72954061e+04 -9.53740514e+04 | 7.74518385e+04 2.72954061e+04 -9.53740514e+04 486 4.77905691e+03 -2.33062113e+04 3.83189611e+04 | 4.77905691e+03 -2.33062113e+04 3.83189611e+04 487 4.42973689e+04 1.47182481e+05 1.04360571e+05 | 4.42973689e+04 1.47182481e+05 1.04360571e+05 488 -1.06631476e+04 -5.30366909e+03 5.73716226e+03 | -1.06631476e+04 -5.30366909e+03 5.73716226e+03 489 8.58444602e+03 9.26953568e+03 1.75039393e+02 | 8.58444602e+03 9.26953568e+03 1.75039393e+02 490 7.26412367e+02 2.13254758e+02 5.07496120e+02 | 7.26412367e+02 2.13254758e+02 5.07496120e+02 491 1.73680820e+02 6.37001630e+02 1.59406672e+03 | 1.73680820e+02 6.37001630e+02 1.59406672e+03 492 -3.55149136e+05 -1.43104177e+05 4.27326194e+05 | -3.55149136e+05 -1.43104177e+05 4.27326194e+05 493 1.21535635e+05 2.85034815e+05 2.92052624e+05 | 1.21535635e+05 2.85034815e+05 2.92052624e+05 494 1.84482328e+04 2.79969698e+04 4.98540659e+04 | 1.84482328e+04 2.79969698e+04 4.98540659e+04 495 -1.15349442e+02 -1.13779434e+01 4.94326050e+01 | -1.15349442e+02 -1.13779434e+01 4.94326050e+01 496 -9.29420437e+03 5.73068113e+03 6.24786588e+03 | -9.29420437e+03 5.73068113e+03 6.24786588e+03 497 -5.37094598e+05 3.24490990e+05 -4.30826579e+04 | -5.37094598e+05 3.24490990e+05 -4.30826579e+04 498 -8.97136454e+04 -1.26790699e+04 8.99996066e+04 | -8.97136454e+04 -1.26790699e+04 8.99996066e+04 499 -2.89343728e+02 -6.87277233e+01 2.67401988e+02 | -2.89343728e+02 -6.87277233e+01 2.67401988e+02 500 6.08120601e+05 -3.69642591e+05 -1.45704713e+04 | 6.08120601e+05 -3.69642591e+05 -1.45704713e+04 501 6.96681305e+02 8.00052982e+02 -3.24294910e+02 | 6.96681305e+02 8.00052982e+02 -3.24294910e+02 502 1.81227321e+04 2.07583771e+03 1.68956551e+04 | 1.81227321e+04 2.07583771e+03 1.68956551e+04 503 8.20759558e+03 5.33490386e+04 6.49416165e+04 | 8.20759558e+03 5.33490386e+04 6.49416165e+04 504 -1.31992697e+04 -5.90378828e+03 -1.99939698e+04 | -1.31992697e+04 -5.90378828e+03 -1.99939698e+04 505 8.61442072e+03 2.69400002e+03 -2.55792293e+03 | 8.61442072e+03 2.69400002e+03 -2.55792293e+03 506 1.39060141e+05 -1.64060178e+05 3.33960890e+04 | 1.39060141e+05 -1.64060178e+05 3.33960890e+04 507 -1.30253445e+05 1.68448405e+05 -4.84672410e+03 | -1.30253445e+05 1.68448405e+05 -4.84672410e+03 508 -7.07151758e+03 -1.90993480e+03 -2.66922300e+03 | -7.07151758e+03 -1.90993480e+03 -2.66922300e+03 509 -4.65860240e+03 4.96727334e+04 -4.51299897e+04 | -4.65860240e+03 4.96727334e+04 -4.51299897e+04 510 1.36668530e+04 -4.48622399e+04 5.20306910e+04 | 1.36668530e+04 -4.48622399e+04 5.20306910e+04 511 -1.02041770e+03 1.10276214e+02 1.34756290e+03 | -1.02041770e+03 1.10276214e+02 1.34756290e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ac Ag Al Am Ar As At Au B Ba Be Bh Bi Bk Br C Ca Cd Ce Cf Cl Cm Cn Co Cr Cs Cu Db Ds Dy Er Es Eu F Fe Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Md Mg Mn Mo Mt N Na Nb Nd Ne Ni No Np O Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm U V W Xe Y Yb Zn Zr, PBC = FFT (Configuration in file "config-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuMdMgMnMoMtNNaNbNdNeNiNoNpOOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmUVWXeYYbZnZr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4657144.40098 2^p V(r_1,...,r_N) = 4657144.40098 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.67114769e+03 -4.17256516e+04 5.46182339e+04 | -8.67114769e+03 -4.17256516e+04 5.46182339e+04 1 -1.04370076e+05 5.83187610e+04 -1.50126318e+04 | -1.04370076e+05 5.83187610e+04 -1.50126318e+04 2 1.14591469e+03 -4.48477575e+03 1.52849403e+03 | 1.14591469e+03 -4.48477575e+03 1.52849403e+03 3 -2.23352477e+02 -1.59113324e+03 1.39711306e+03 | -2.23352477e+02 -1.59113324e+03 1.39711306e+03 4 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2.78800663e+03 3.02151535e+03 497 -4.01812285e+03 -5.24000078e+02 -3.22386783e+03 | -4.01812285e+03 -5.24000078e+02 -3.22386783e+03 498 5.75295119e+00 -8.44047536e+03 -6.02606221e+03 | 5.75295119e+00 -8.44047536e+03 -6.02606221e+03 499 -3.91578281e+03 2.20409668e+03 -1.92722583e+03 | -3.91578281e+03 2.20409668e+03 -1.92722583e+03 500 -9.62011748e+02 1.54813809e+03 2.45194935e+03 | -9.62011748e+02 1.54813809e+03 2.45194935e+03 501 1.98006479e+04 7.15101193e+03 -2.34893123e+04 | 1.98006479e+04 7.15101193e+03 -2.34893123e+04 502 9.57429516e+04 -1.06171959e+05 -9.21198543e+03 | 9.57429516e+04 -1.06171959e+05 -9.21198543e+03 503 -9.78728303e+04 9.97439534e+04 -9.37287196e+03 | -9.78728303e+04 9.97439534e+04 -9.37287196e+03 504 3.54315934e+05 5.90535822e+04 3.84687824e+05 | 3.54315934e+05 5.90535822e+04 3.84687824e+05 505 -2.16946800e+03 3.49350656e+03 6.53443858e+02 | -2.16946800e+03 3.49350656e+03 6.53443858e+02 506 1.23967944e+02 2.10511888e+02 -1.67062461e+02 | 1.23967944e+02 2.10511888e+02 -1.67062461e+02 507 5.19505954e+03 2.17811193e+04 -1.23390833e+04 | 5.19505954e+03 2.17811193e+04 -1.23390833e+04 508 1.41578478e+03 -5.81869462e+03 -1.78432837e+03 | 1.41578478e+03 -5.81869462e+03 -1.78432837e+03 509 2.30832290e+04 8.05033469e+04 9.19160051e+04 | 2.30832290e+04 8.05033469e+04 9.19160051e+04 510 1.14980077e+03 3.06125331e+02 1.06265470e+03 | 1.14980077e+03 3.06125331e+02 1.06265470e+03 511 5.68103669e+02 4.89750011e+03 3.64573550e+03 | 5.68103669e+02 4.89750011e+03 3.64573550e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.