!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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 Fl Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Lv Mc Md Mg Mn Mo Mt N Na Nb Nd Ne Nh Ni No Np O Og 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 Ts 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 87837.3096343 2^p V(r_1,...,r_N) = 87837.3096343 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.40554906e+04 -2.66568243e+05 -2.59082258e+05 | -7.40554906e+04 -2.66568243e+05 -2.59082258e+05 1 6.91598698e+04 5.85443387e+04 -5.16203158e+04 | 6.91598698e+04 5.85443387e+04 -5.16203158e+04 2 4.71451377e+04 -5.99095654e+04 8.97856216e+04 | 4.71451377e+04 -5.99095654e+04 8.97856216e+04 3 -4.22495169e+04 2.67933469e+05 2.20916952e+05 | -4.22495169e+04 2.67933469e+05 2.20916952e+05 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 503196.062385 2^p V(r_1,...,r_N) = 503196.062385 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.02345924e+04 -1.05266914e+05 -8.96214479e+04 | -7.02345924e+04 -1.05266914e+05 -8.96214479e+04 1 2.04999862e+06 5.90401063e+05 -2.37706075e+06 | 2.04999862e+06 5.90401063e+05 -2.37706075e+06 2 2.81592008e+05 -2.80746208e+05 1.34647083e+05 | 2.81592008e+05 -2.80746208e+05 1.34647083e+05 3 -2.26135603e+06 -2.04387942e+05 2.33203512e+06 | -2.26135603e+06 -2.04387942e+05 2.33203512e+06 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 593308.081489 2^p V(r_1,...,r_N) = 593308.081489 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.62393981e+06 -8.00901148e+05 -2.36268815e+06 | -1.62393981e+06 -8.00901148e+05 -2.36268815e+06 1 3.36278011e+05 4.80089743e+05 -2.34976239e+05 | 3.36278011e+05 4.80089743e+05 -2.34976239e+05 2 1.73122548e+06 -4.57100447e+05 1.87572658e+06 | 1.73122548e+06 -4.57100447e+05 1.87572658e+06 3 -4.43563686e+05 7.77911853e+05 7.21937814e+05 | -4.43563686e+05 7.77911853e+05 7.21937814e+05 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 52285.8871097 2^p V(r_1,...,r_N) = 52285.8871097 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.47239857e+04 -5.87805856e+04 -3.65098233e+04 | -7.47239857e+04 -5.87805856e+04 -3.65098233e+04 1 7.63320702e+04 5.41160761e+04 -7.13134789e+04 | 7.63320702e+04 5.41160761e+04 -7.13134789e+04 2 8.47822142e+04 -9.07573405e+04 3.86608677e+04 | 8.47822142e+04 -9.07573405e+04 3.86608677e+04 3 -8.63902988e+04 9.54218499e+04 6.91624345e+04 | -8.63902988e+04 9.54218499e+04 6.91624345e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 83415.9275735 2^p V(r_1,...,r_N) = 83415.9275735 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.97146072e+04 -8.59405796e+04 -8.22567429e+04 | -7.97146072e+04 -8.59405796e+04 -8.22567429e+04 1 2.28807708e+05 6.67535660e+04 -1.48272080e+05 | 2.28807708e+05 6.67535660e+04 -1.48272080e+05 2 6.38133539e+04 -8.11750067e+04 9.36558954e+04 | 6.38133539e+04 -8.11750067e+04 9.36558954e+04 3 -2.12906455e+05 1.00362020e+05 1.36872927e+05 | -2.12906455e+05 1.00362020e+05 1.36872927e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 218091.108453 2^p V(r_1,...,r_N) = 218091.108453 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.18034378e+05 -7.07920425e+05 -4.44393049e+05 | -2.18034378e+05 -7.07920425e+05 -4.44393049e+05 1 4.08219167e+05 3.73295291e+05 -2.04541159e+05 | 4.08219167e+05 3.73295291e+05 -2.04541159e+05 2 1.42886947e+05 -5.50393095e+04 1.52032705e+05 | 1.42886947e+05 -5.50393095e+04 1.52032705e+05 3 -3.33071736e+05 3.89664444e+05 4.96901503e+05 | -3.33071736e+05 3.89664444e+05 4.96901503e+05 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 48829.3921966 2^p V(r_1,...,r_N) = 48829.3921966 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.90245778e+04 -1.18739548e+04 -3.53309775e+04 | -2.90245778e+04 -1.18739548e+04 -3.53309775e+04 1 1.99315983e+04 5.08357076e+04 -4.16078298e+04 | 1.99315983e+04 5.08357076e+04 -4.16078298e+04 2 1.39737095e+05 -1.50802361e+05 3.13770784e+04 | 1.39737095e+05 -1.50802361e+05 3.13770784e+04 3 -1.30644116e+05 1.11840608e+05 4.55617289e+04 | -1.30644116e+05 1.11840608e+05 4.55617289e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 478.247324125 2^p V(r_1,...,r_N) = 478.247324125 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.74863928e+02 -3.64101428e+02 -2.84646897e+02 | -1.74863928e+02 -3.64101428e+02 -2.84646897e+02 1 4.47009884e+02 9.90596225e+02 -1.81024792e+03 | 4.47009884e+02 9.90596225e+02 -1.81024792e+03 2 3.04108419e+02 -1.37608983e+03 1.82208936e+03 | 3.04108419e+02 -1.37608983e+03 1.82208936e+03 3 -5.76254375e+02 7.49595032e+02 2.72805463e+02 | -5.76254375e+02 7.49595032e+02 2.72805463e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 635.296679898 2^p V(r_1,...,r_N) = 635.296679898 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.35971730e+03 -1.97236171e+03 -1.69846544e+03 | -1.35971730e+03 -1.97236171e+03 -1.69846544e+03 1 1.48665862e+03 1.32545191e+03 -1.74367622e+02 | 1.48665862e+03 1.32545191e+03 -1.74367622e+02 2 4.00479037e+02 -4.08992004e+02 6.55324968e+02 | 4.00479037e+02 -4.08992004e+02 6.55324968e+02 3 -5.27420357e+02 1.05590181e+03 1.21750809e+03 | -5.27420357e+02 1.05590181e+03 1.21750809e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 504.01401424 2^p V(r_1,...,r_N) = 504.01401424 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.19611235e+03 -5.56721428e+02 -1.07905789e+03 | -1.19611235e+03 -5.56721428e+02 -1.07905789e+03 1 7.70214673e+02 5.58991834e+02 -1.03928496e+03 | 7.70214673e+02 5.58991834e+02 -1.03928496e+03 2 1.17507162e+03 -2.51655001e+02 1.53817381e+03 | 1.17507162e+03 -2.51655001e+02 1.53817381e+03 3 -7.49173946e+02 2.49384595e+02 5.80169041e+02 | -7.49173946e+02 2.49384595e+02 5.80169041e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 335.056633753 2^p V(r_1,...,r_N) = 335.056633753 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.69872830e+02 -9.32786273e+02 -2.24231984e+02 | -6.69872830e+02 -9.32786273e+02 -2.24231984e+02 1 1.07912503e+03 7.21455000e+02 -6.26189493e+02 | 1.07912503e+03 7.21455000e+02 -6.26189493e+02 2 1.75996789e+02 -2.14713589e+02 2.77089169e+02 | 1.75996789e+02 -2.14713589e+02 2.77089169e+02 3 -5.85248985e+02 4.26044862e+02 5.73332308e+02 | -5.85248985e+02 4.26044862e+02 5.73332308e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3004.66426126 2^p V(r_1,...,r_N) = 3004.66426126 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.80331454e+03 -5.42254237e+03 -7.50501375e+03 | -8.80331454e+03 -5.42254237e+03 -7.50501375e+03 1 1.19845487e+03 2.41579153e+03 -2.76599642e+03 | 1.19845487e+03 2.41579153e+03 -2.76599642e+03 2 1.19948297e+04 -1.32945620e+03 9.00970826e+03 | 1.19948297e+04 -1.32945620e+03 9.00970826e+03 3 -4.38997005e+03 4.33620704e+03 1.26130191e+03 | -4.38997005e+03 4.33620704e+03 1.26130191e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 334.684981042 2^p V(r_1,...,r_N) = 334.684981042 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.88108116e+02 -6.18027081e+02 -7.63693760e+02 | -8.88108116e+02 -6.18027081e+02 -7.63693760e+02 1 3.51913599e+02 4.59471051e+02 -5.18702502e+02 | 3.51913599e+02 4.59471051e+02 -5.18702502e+02 2 6.72753891e+02 -2.96687932e+02 1.01574812e+03 | 6.72753891e+02 -2.96687932e+02 1.01574812e+03 3 -1.36559374e+02 4.55243963e+02 2.66648145e+02 | -1.36559374e+02 4.55243963e+02 2.66648145e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 470.198936268 2^p V(r_1,...,r_N) = 470.198936268 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.60900355e+02 -2.03387463e+02 -1.21254157e+02 | -1.60900355e+02 -2.03387463e+02 -1.21254157e+02 1 9.25274928e+01 1.40650986e+03 -2.18106576e+03 | 9.25274928e+01 1.40650986e+03 -2.18106576e+03 2 4.85040481e+02 -1.51416603e+03 2.12565105e+03 | 4.85040481e+02 -1.51416603e+03 2.12565105e+03 3 -4.16667619e+02 3.11043636e+02 1.76668869e+02 | -4.16667619e+02 3.11043636e+02 1.76668869e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31.9862707436 2^p V(r_1,...,r_N) = 31.9862707436 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.28276948e+01 -7.61747738e+00 -3.79021836e+00 | -1.28276948e+01 -7.61747738e+00 -3.79021836e+00 1 4.13452510e+01 1.28895500e+02 -2.47226845e+02 | 4.13452510e+01 1.28895500e+02 -2.47226845e+02 2 9.63996693e+01 -1.88662251e+02 1.42437183e+02 | 9.63996693e+01 -1.88662251e+02 1.42437183e+02 3 -1.24917226e+02 6.73842285e+01 1.08579881e+02 | -1.24917226e+02 6.73842285e+01 1.08579881e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.7714791616 2^p V(r_1,...,r_N) = -11.7714791616 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.17093664e+01 -1.73889973e+01 -1.49158819e+01 | -1.17093664e+01 -1.73889973e+01 -1.49158819e+01 1 1.17592274e+01 2.07647327e+01 -2.06673895e+01 | 1.17592274e+01 2.07647327e+01 -2.06673895e+01 2 7.31893508e+00 -1.88317157e+01 1.30519958e+01 | 7.31893508e+00 -1.88317157e+01 1.30519958e+01 3 -7.36879606e+00 1.54559803e+01 2.25312756e+01 | -7.36879606e+00 1.54559803e+01 2.25312756e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 94.4011674295 2^p V(r_1,...,r_N) = 94.4011674295 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.76475174e+02 -8.55293400e+01 -1.96495699e+02 | -2.76475174e+02 -8.55293400e+01 -1.96495699e+02 1 1.45998358e+02 2.46482868e+02 -3.22138612e+02 | 1.45998358e+02 2.46482868e+02 -3.22138612e+02 2 2.72335002e+02 -2.71604454e+02 3.39587955e+02 | 2.72335002e+02 -2.71604454e+02 3.39587955e+02 3 -1.41858186e+02 1.10650926e+02 1.79046356e+02 | -1.41858186e+02 1.10650926e+02 1.79046356e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 75.3153748946 2^p V(r_1,...,r_N) = 75.3153748946 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.67590190e+01 -1.66352201e+01 -4.17009073e+01 | -3.67590190e+01 -1.66352201e+01 -4.17009073e+01 1 1.22741476e+02 2.24358480e+01 -1.65646126e+02 | 1.22741476e+02 2.24358480e+01 -1.65646126e+02 2 3.17531440e+02 -4.07261402e+02 1.13093098e+02 | 3.17531440e+02 -4.07261402e+02 1.13093098e+02 3 -4.03513898e+02 4.01460774e+02 9.42539357e+01 | -4.03513898e+02 4.01460774e+02 9.42539357e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18.7892292014 2^p V(r_1,...,r_N) = 18.7892292014 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.38043706e+01 -7.93105447e+01 -2.75964562e+01 | -5.38043706e+01 -7.93105447e+01 -2.75964562e+01 1 1.63840026e+02 5.40101858e+01 -1.41852894e+02 | 1.63840026e+02 5.40101858e+01 -1.41852894e+02 2 1.66388565e+01 -2.60253329e+01 1.74311672e+01 | 1.66388565e+01 -2.60253329e+01 1.74311672e+01 3 -1.26674512e+02 5.13256918e+01 1.52018183e+02 | -1.26674512e+02 5.13256918e+01 1.52018183e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 80.0076475863 2^p V(r_1,...,r_N) = 80.0076475863 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.27080748e+01 -4.27712147e+02 -4.18781063e+02 | -1.27080748e+01 -4.27712147e+02 -4.18781063e+02 1 1.51405974e+01 1.85759741e+01 -2.46819135e+01 | 1.51405974e+01 1.85759741e+01 -2.46819135e+01 2 1.62093189e+02 -8.21708587e+01 4.60580445e+01 | 1.62093189e+02 -8.21708587e+01 4.60580445e+01 3 -1.64525711e+02 4.91307032e+02 3.97404932e+02 | -1.64525711e+02 4.91307032e+02 3.97404932e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2.6025355664 2^p V(r_1,...,r_N) = 2.6025355664 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.31662591e+01 -9.40913013e+01 -9.81206246e+00 | -6.31662591e+01 -9.40913013e+01 -9.81206246e+00 1 6.43844304e+01 8.93734016e+01 -6.74380019e+00 | 6.43844304e+01 8.93734016e+01 -6.74380019e+00 2 4.73755246e+01 -3.22636816e+01 5.57729753e+00 | 4.73755246e+01 -3.22636816e+01 5.57729753e+00 3 -4.85936958e+01 3.69815813e+01 1.09785651e+01 | -4.85936958e+01 3.69815813e+01 1.09785651e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4986.86972833 2^p V(r_1,...,r_N) = 4986.86972833 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.83006849e+03 -1.04174120e+03 -2.86825213e+03 | -2.83006849e+03 -1.04174120e+03 -2.86825213e+03 1 3.43001660e+03 1.38156847e+04 -1.03267003e+04 | 3.43001660e+03 1.38156847e+04 -1.03267003e+04 2 8.45625690e+03 -2.03686093e+04 8.58407871e+03 | 8.45625690e+03 -2.03686093e+04 8.58407871e+03 3 -9.05620500e+03 7.59466581e+03 4.61087376e+03 | -9.05620500e+03 7.59466581e+03 4.61087376e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2639.6419825 2^p V(r_1,...,r_N) = 2639.6419825 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.41015536e+03 -4.46326156e+03 -1.99683059e+03 | -5.41015536e+03 -4.46326156e+03 -1.99683059e+03 1 6.79118095e+03 5.14241604e+03 -4.05854895e+03 | 6.79118095e+03 5.14241604e+03 -4.05854895e+03 2 1.84339024e+03 -4.00643707e+03 3.66993906e+03 | 1.84339024e+03 -4.00643707e+03 3.66993906e+03 3 -3.22441584e+03 3.32728259e+03 2.38544048e+03 | -3.22441584e+03 3.32728259e+03 2.38544048e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1220.87296482 2^p V(r_1,...,r_N) = 1220.87296482 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.34676142e+02 -1.75426829e+03 -1.69009742e+03 | -5.34676142e+02 -1.75426829e+03 -1.69009742e+03 1 7.96673419e+02 1.55605152e+03 -2.30803805e+03 | 7.96673419e+02 1.55605152e+03 -2.30803805e+03 2 1.49518669e+03 -2.19649112e+03 2.35856017e+03 | 1.49518669e+03 -2.19649112e+03 2.35856017e+03 3 -1.75718396e+03 2.39470789e+03 1.63957529e+03 | -1.75718396e+03 2.39470789e+03 1.63957529e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5126.49918182 2^p V(r_1,...,r_N) = 5126.49918182 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.46428564e+03 -5.17341757e+03 -3.90380286e+03 | -6.46428564e+03 -5.17341757e+03 -3.90380286e+03 1 6.48219064e+03 1.51444226e+04 -1.56058989e+04 | 6.48219064e+03 1.51444226e+04 -1.56058989e+04 2 3.43801151e+03 -1.36530362e+04 1.71285048e+04 | 3.43801151e+03 -1.36530362e+04 1.71285048e+04 3 -3.45591650e+03 3.68203115e+03 2.38119701e+03 | -3.45591650e+03 3.68203115e+03 2.38119701e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1457.64353414 2^p V(r_1,...,r_N) = 1457.64353414 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.83999974e+03 -2.35228843e+03 -1.00130719e+03 | -1.83999974e+03 -2.35228843e+03 -1.00130719e+03 1 2.92862809e+03 2.40943808e+03 -2.80709136e+03 | 2.92862809e+03 2.40943808e+03 -2.80709136e+03 2 1.76694646e+03 -1.50491457e+03 1.07865498e+03 | 1.76694646e+03 -1.50491457e+03 1.07865498e+03 3 -2.85557481e+03 1.44776493e+03 2.72974357e+03 | -2.85557481e+03 1.44776493e+03 2.72974357e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3299.39300099 2^p V(r_1,...,r_N) = 3299.39300099 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.03754202e+03 -2.37513527e+03 -1.11647190e+04 | -9.03754202e+03 -2.37513527e+03 -1.11647190e+04 1 3.28169539e+03 1.96182392e+03 -1.81513845e+03 | 3.28169539e+03 1.96182392e+03 -1.81513845e+03 2 7.87173380e+03 -3.36037493e+03 9.89516911e+03 | 7.87173380e+03 -3.36037493e+03 9.89516911e+03 3 -2.11588717e+03 3.77368628e+03 3.08468831e+03 | -2.11588717e+03 3.77368628e+03 3.08468831e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1407.92262425 2^p V(r_1,...,r_N) = 1407.92262425 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.33576268e+03 -1.38911640e+03 -1.38992103e+03 | -1.33576268e+03 -1.38911640e+03 -1.38992103e+03 1 2.23953392e+03 9.93868993e+02 -1.26201783e+03 | 2.23953392e+03 9.93868993e+02 -1.26201783e+03 2 2.22294084e+03 -3.37984837e+03 1.13998689e+03 | 2.22294084e+03 -3.37984837e+03 1.13998689e+03 3 -3.12671208e+03 3.77509578e+03 1.51195197e+03 | -3.12671208e+03 3.77509578e+03 1.51195197e+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)) = 18601604.3049 2^p V(r_1,...,r_N) = 18601604.3049 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.52714183e+04 2.46142801e+04 2.59189802e+04 | 2.52714183e+04 2.46142801e+04 2.59189802e+04 1 -1.05166897e+05 -8.89068370e+04 1.50994548e+05 | -1.05166897e+05 -8.89068370e+04 1.50994548e+05 2 -4.07606282e+07 3.66161475e+07 3.27690413e+07 | -4.07606282e+07 3.66161475e+07 3.27690413e+07 3 4.08405236e+07 -3.65518550e+07 -3.29459548e+07 | 4.08405236e+07 -3.65518550e+07 -3.29459548e+07 4 2.52714183e+04 2.46142801e+04 2.59189802e+04 | 2.52714183e+04 2.46142801e+04 2.59189802e+04 5 -1.05166897e+05 -8.89068370e+04 1.50994548e+05 | -1.05166897e+05 -8.89068370e+04 1.50994548e+05 6 -4.07606282e+07 3.66161475e+07 3.27690413e+07 | -4.07606282e+07 3.66161475e+07 3.27690413e+07 7 4.08405236e+07 -3.65518550e+07 -3.29459548e+07 | 4.08405236e+07 -3.65518550e+07 -3.29459548e+07 8 2.52714183e+04 2.46142801e+04 2.59189802e+04 | 2.52714183e+04 2.46142801e+04 2.59189802e+04 9 -1.05166897e+05 -8.89068370e+04 1.50994548e+05 | -1.05166897e+05 -8.89068370e+04 1.50994548e+05 10 -4.07606282e+07 3.66161475e+07 3.27690413e+07 | -4.07606282e+07 3.66161475e+07 3.27690413e+07 11 4.08405236e+07 -3.65518550e+07 -3.29459548e+07 | 4.08405236e+07 -3.65518550e+07 -3.29459548e+07 12 2.52714183e+04 2.46142801e+04 2.59189802e+04 | 2.52714183e+04 2.46142801e+04 2.59189802e+04 13 -1.05166897e+05 -8.89068370e+04 1.50994548e+05 | -1.05166897e+05 -8.89068370e+04 1.50994548e+05 14 -4.07606282e+07 3.66161475e+07 3.27690413e+07 | -4.07606282e+07 3.66161475e+07 3.27690413e+07 15 4.08405236e+07 -3.65518550e+07 -3.29459548e+07 | 4.08405236e+07 -3.65518550e+07 -3.29459548e+07 16 2.52714183e+04 2.46142801e+04 2.59189802e+04 | 2.52714183e+04 2.46142801e+04 2.59189802e+04 17 -1.05166897e+05 -8.89068370e+04 1.50994548e+05 | -1.05166897e+05 -8.89068370e+04 1.50994548e+05 18 -4.07606282e+07 3.66161475e+07 3.27690413e+07 | -4.07606282e+07 3.66161475e+07 3.27690413e+07 19 4.08405236e+07 -3.65518550e+07 -3.29459548e+07 | 4.08405236e+07 -3.65518550e+07 -3.29459548e+07 20 2.52714183e+04 2.46142801e+04 2.59189802e+04 | 2.52714183e+04 2.46142801e+04 2.59189802e+04 21 -1.05166897e+05 -8.89068370e+04 1.50994548e+05 | -1.05166897e+05 -8.89068370e+04 1.50994548e+05 22 -4.07606282e+07 3.66161475e+07 3.27690413e+07 | -4.07606282e+07 3.66161475e+07 3.27690413e+07 23 4.08405236e+07 -3.65518550e+07 -3.29459548e+07 | 4.08405236e+07 -3.65518550e+07 -3.29459548e+07 24 2.52714183e+04 2.46142801e+04 2.59189802e+04 | 2.52714183e+04 2.46142801e+04 2.59189802e+04 25 -1.05166897e+05 -8.89068370e+04 1.50994548e+05 | -1.05166897e+05 -8.89068370e+04 1.50994548e+05 26 -4.07606282e+07 3.66161475e+07 3.27690413e+07 | -4.07606282e+07 3.66161475e+07 3.27690413e+07 27 4.08405236e+07 -3.65518550e+07 -3.29459548e+07 | 4.08405236e+07 -3.65518550e+07 -3.29459548e+07 28 2.52714183e+04 2.46142801e+04 2.59189802e+04 | 2.52714183e+04 2.46142801e+04 2.59189802e+04 29 -1.05166897e+05 -8.89068370e+04 1.50994548e+05 | -1.05166897e+05 -8.89068370e+04 1.50994548e+05 30 -4.07606282e+07 3.66161475e+07 3.27690413e+07 | -4.07606282e+07 3.66161475e+07 3.27690413e+07 31 4.08405236e+07 -3.65518550e+07 -3.29459548e+07 | 4.08405236e+07 -3.65518550e+07 -3.29459548e+07 ------------------------------------------------------------------------------------------------------------------------ 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)) = 6722876.55509 2^p V(r_1,...,r_N) = 6722876.55509 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.33478321e+07 2.95938558e+07 1.56288796e+06 | 3.33478321e+07 2.95938558e+07 1.56288796e+06 1 -3.34862588e+07 -2.97841439e+07 -1.69436098e+06 | -3.34862588e+07 -2.97841439e+07 -1.69436098e+06 2 1.37240446e+05 1.83022011e+05 1.23081215e+05 | 1.37240446e+05 1.83022011e+05 1.23081215e+05 3 1.18626895e+03 7.26613682e+03 8.39180554e+03 | 1.18626895e+03 7.26613682e+03 8.39180554e+03 4 3.33478321e+07 2.95938558e+07 1.56288796e+06 | 3.33478321e+07 2.95938558e+07 1.56288796e+06 5 -3.34862588e+07 -2.97841439e+07 -1.69436098e+06 | -3.34862588e+07 -2.97841439e+07 -1.69436098e+06 6 1.37240446e+05 1.83022011e+05 1.23081215e+05 | 1.37240446e+05 1.83022011e+05 1.23081215e+05 7 1.18626895e+03 7.26613682e+03 8.39180554e+03 | 1.18626895e+03 7.26613682e+03 8.39180554e+03 8 3.33478321e+07 2.95938558e+07 1.56288796e+06 | 3.33478321e+07 2.95938558e+07 1.56288796e+06 9 -3.34862588e+07 -2.97841439e+07 -1.69436098e+06 | -3.34862588e+07 -2.97841439e+07 -1.69436098e+06 10 1.37240446e+05 1.83022011e+05 1.23081215e+05 | 1.37240446e+05 1.83022011e+05 1.23081215e+05 11 1.18626895e+03 7.26613682e+03 8.39180554e+03 | 1.18626895e+03 7.26613682e+03 8.39180554e+03 12 3.33478321e+07 2.95938558e+07 1.56288796e+06 | 3.33478321e+07 2.95938558e+07 1.56288796e+06 13 -3.34862588e+07 -2.97841439e+07 -1.69436098e+06 | -3.34862588e+07 -2.97841439e+07 -1.69436098e+06 14 1.37240446e+05 1.83022011e+05 1.23081215e+05 | 1.37240446e+05 1.83022011e+05 1.23081215e+05 15 1.18626895e+03 7.26613682e+03 8.39180554e+03 | 1.18626895e+03 7.26613682e+03 8.39180554e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 18898.2818988 2^p V(r_1,...,r_N) = 18898.2818988 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.15902015e+03 -5.79272363e+02 3.19622727e+03 | -3.15902015e+03 -5.79272363e+02 3.19622727e+03 1 -2.76446605e+04 2.43532246e+04 2.39764880e+04 | -2.76446605e+04 2.43532246e+04 2.39764880e+04 2 -7.39038056e+03 -1.61462908e+04 -3.58741814e+03 | -7.39038056e+03 -1.61462908e+04 -3.58741814e+03 3 3.81940612e+04 -7.62766144e+03 -2.35852972e+04 | 3.81940612e+04 -7.62766144e+03 -2.35852972e+04 4 -3.15902015e+03 -5.79272363e+02 3.19622727e+03 | -3.15902015e+03 -5.79272363e+02 3.19622727e+03 5 -2.76446605e+04 2.43532246e+04 2.39764880e+04 | -2.76446605e+04 2.43532246e+04 2.39764880e+04 6 -7.39038056e+03 -1.61462908e+04 -3.58741814e+03 | -7.39038056e+03 -1.61462908e+04 -3.58741814e+03 7 3.81940612e+04 -7.62766144e+03 -2.35852972e+04 | 3.81940612e+04 -7.62766144e+03 -2.35852972e+04 8 -3.15902015e+03 -5.79272363e+02 3.19622727e+03 | -3.15902015e+03 -5.79272363e+02 3.19622727e+03 9 -2.76446605e+04 2.43532246e+04 2.39764880e+04 | -2.76446605e+04 2.43532246e+04 2.39764880e+04 10 -7.39038056e+03 -1.61462908e+04 -3.58741814e+03 | -7.39038056e+03 -1.61462908e+04 -3.58741814e+03 11 3.81940612e+04 -7.62766144e+03 -2.35852972e+04 | 3.81940612e+04 -7.62766144e+03 -2.35852972e+04 12 -3.15902015e+03 -5.79272363e+02 3.19622727e+03 | -3.15902015e+03 -5.79272363e+02 3.19622727e+03 13 -2.76446605e+04 2.43532246e+04 2.39764880e+04 | -2.76446605e+04 2.43532246e+04 2.39764880e+04 14 -7.39038056e+03 -1.61462908e+04 -3.58741814e+03 | -7.39038056e+03 -1.61462908e+04 -3.58741814e+03 15 3.81940612e+04 -7.62766144e+03 -2.35852972e+04 | 3.81940612e+04 -7.62766144e+03 -2.35852972e+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)) = 2271.76353901 2^p V(r_1,...,r_N) = 2271.76353901 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.04452755e+03 -4.35018966e+03 -3.45493220e+03 | -2.04452755e+03 -4.35018966e+03 -3.45493220e+03 1 3.37775055e+03 3.53106489e+03 -1.86335808e+03 | 3.37775055e+03 3.53106489e+03 -1.86335808e+03 2 6.83768608e+02 -1.18717211e+03 1.01688515e+03 | 6.83768608e+02 -1.18717211e+03 1.01688515e+03 3 -2.01699160e+03 2.00629688e+03 4.30140513e+03 | -2.01699160e+03 2.00629688e+03 4.30140513e+03 4 -2.04452755e+03 -4.35018966e+03 -3.45493220e+03 | -2.04452755e+03 -4.35018966e+03 -3.45493220e+03 5 3.37775055e+03 3.53106489e+03 -1.86335808e+03 | 3.37775055e+03 3.53106489e+03 -1.86335808e+03 6 6.83768608e+02 -1.18717211e+03 1.01688515e+03 | 6.83768608e+02 -1.18717211e+03 1.01688515e+03 7 -2.01699160e+03 2.00629688e+03 4.30140513e+03 | -2.01699160e+03 2.00629688e+03 4.30140513e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 13401.780935 2^p V(r_1,...,r_N) = 13401.780935 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.66507395e+03 1.05581530e+04 -1.13081886e+04 | -4.66507395e+03 1.05581530e+04 -1.13081886e+04 1 2.11460936e+03 -2.00972260e+03 -4.16416774e+03 | 2.11460936e+03 -2.00972260e+03 -4.16416774e+03 2 1.23586216e+04 8.14939245e+03 3.00443270e+03 | 1.23586216e+04 8.14939245e+03 3.00443270e+03 3 -9.80815699e+03 -1.66978228e+04 1.24679236e+04 | -9.80815699e+03 -1.66978228e+04 1.24679236e+04 4 -4.66507395e+03 1.05581530e+04 -1.13081886e+04 | -4.66507395e+03 1.05581530e+04 -1.13081886e+04 5 2.11460936e+03 -2.00972260e+03 -4.16416774e+03 | 2.11460936e+03 -2.00972260e+03 -4.16416774e+03 6 1.23586216e+04 8.14939245e+03 3.00443270e+03 | 1.23586216e+04 8.14939245e+03 3.00443270e+03 7 -9.80815699e+03 -1.66978228e+04 1.24679236e+04 | -9.80815699e+03 -1.66978228e+04 1.24679236e+04 8 -4.66507395e+03 1.05581530e+04 -1.13081886e+04 | -4.66507395e+03 1.05581530e+04 -1.13081886e+04 9 2.11460936e+03 -2.00972260e+03 -4.16416774e+03 | 2.11460936e+03 -2.00972260e+03 -4.16416774e+03 10 1.23586216e+04 8.14939245e+03 3.00443270e+03 | 1.23586216e+04 8.14939245e+03 3.00443270e+03 11 -9.80815699e+03 -1.66978228e+04 1.24679236e+04 | -9.80815699e+03 -1.66978228e+04 1.24679236e+04 12 -4.66507395e+03 1.05581530e+04 -1.13081886e+04 | -4.66507395e+03 1.05581530e+04 -1.13081886e+04 13 2.11460936e+03 -2.00972260e+03 -4.16416774e+03 | 2.11460936e+03 -2.00972260e+03 -4.16416774e+03 14 1.23586216e+04 8.14939245e+03 3.00443270e+03 | 1.23586216e+04 8.14939245e+03 3.00443270e+03 15 -9.80815699e+03 -1.66978228e+04 1.24679236e+04 | -9.80815699e+03 -1.66978228e+04 1.24679236e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 15588.8320595 2^p V(r_1,...,r_N) = 15588.8320595 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.22512769e+03 6.16379335e+02 -4.57358888e+03 | -5.22512769e+03 6.16379335e+02 -4.57358888e+03 1 5.76869528e+04 -1.03039235e+04 -6.73348527e+04 | 5.76869528e+04 -1.03039235e+04 -6.73348527e+04 2 1.30524114e+04 6.98654420e+03 7.44407472e+03 | 1.30524114e+04 6.98654420e+03 7.44407472e+03 3 -6.55142365e+04 2.70099995e+03 6.44643668e+04 | -6.55142365e+04 2.70099995e+03 6.44643668e+04 4 -5.22512769e+03 6.16379335e+02 -4.57358888e+03 | -5.22512769e+03 6.16379335e+02 -4.57358888e+03 5 5.76869528e+04 -1.03039235e+04 -6.73348527e+04 | 5.76869528e+04 -1.03039235e+04 -6.73348527e+04 6 1.30524114e+04 6.98654420e+03 7.44407472e+03 | 1.30524114e+04 6.98654420e+03 7.44407472e+03 7 -6.55142365e+04 2.70099995e+03 6.44643668e+04 | -6.55142365e+04 2.70099995e+03 6.44643668e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 8936.73354971 2^p V(r_1,...,r_N) = 8936.73354971 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.88266816e+03 -1.71179983e+03 9.11137292e+02 | -2.88266816e+03 -1.71179983e+03 9.11137292e+02 1 3.15277042e+04 2.84453017e+04 -3.64999093e+04 | 3.15277042e+04 2.84453017e+04 -3.64999093e+04 2 -2.19208043e+04 -3.20345137e+04 3.55661926e+04 | -2.19208043e+04 -3.20345137e+04 3.55661926e+04 3 -6.72423177e+03 5.30101185e+03 2.25793875e+01 | -6.72423177e+03 5.30101185e+03 2.25793875e+01 4 -2.88266816e+03 -1.71179983e+03 9.11137292e+02 | -2.88266816e+03 -1.71179983e+03 9.11137292e+02 5 3.15277042e+04 2.84453017e+04 -3.64999093e+04 | 3.15277042e+04 2.84453017e+04 -3.64999093e+04 6 -2.19208043e+04 -3.20345137e+04 3.55661926e+04 | -2.19208043e+04 -3.20345137e+04 3.55661926e+04 7 -6.72423177e+03 5.30101185e+03 2.25793875e+01 | -6.72423177e+03 5.30101185e+03 2.25793875e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 86.0515812034 2^p V(r_1,...,r_N) = 86.0515812034 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.23170588e+02 -8.21847983e+01 -2.39724365e+02 | -2.23170588e+02 -8.21847983e+01 -2.39724365e+02 1 2.93919233e+02 1.77694886e+02 -3.09071770e+02 | 2.93919233e+02 1.77694886e+02 -3.09071770e+02 2 2.22084305e+02 -1.97779337e+02 3.27553534e+02 | 2.22084305e+02 -1.97779337e+02 3.27553534e+02 3 -2.92832950e+02 1.02269249e+02 2.21242601e+02 | -2.92832950e+02 1.02269249e+02 2.21242601e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 137.971181988 2^p V(r_1,...,r_N) = 137.971181988 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.85243328e+02 -3.46351601e+02 -3.56963917e+02 | -3.85243328e+02 -3.46351601e+02 -3.56963917e+02 1 2.72006973e+02 2.16683601e+02 -3.19887811e+02 | 2.72006973e+02 2.16683601e+02 -3.19887811e+02 2 2.32737937e+02 -3.93580747e+02 3.21409607e+02 | 2.32737937e+02 -3.93580747e+02 3.21409607e+02 3 -1.19501582e+02 5.23248746e+02 3.55442121e+02 | -1.19501582e+02 5.23248746e+02 3.55442121e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 250.471196635 2^p V(r_1,...,r_N) = 250.471196635 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.17557472e+02 -3.46033180e+02 -2.66527203e+02 | -2.17557472e+02 -3.46033180e+02 -2.66527203e+02 1 1.25662417e+03 4.62668899e+02 -9.05437803e+02 | 1.25662417e+03 4.62668899e+02 -9.05437803e+02 2 1.86090603e+02 -2.54729059e+02 1.24610826e+02 | 1.86090603e+02 -2.54729059e+02 1.24610826e+02 3 -1.22515730e+03 1.38093340e+02 1.04735418e+03 | -1.22515730e+03 1.38093340e+02 1.04735418e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 830.58325338 2^p V(r_1,...,r_N) = 830.58325338 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.83095740e+02 -3.14655932e+03 -2.30058662e+03 | -9.83095740e+02 -3.14655932e+03 -2.30058662e+03 1 1.08665594e+03 1.06630831e+03 -1.57554245e+03 | 1.08665594e+03 1.06630831e+03 -1.57554245e+03 2 7.36236461e+02 -1.01972728e+03 1.23597836e+03 | 7.36236461e+02 -1.01972728e+03 1.23597836e+03 3 -8.39796665e+02 3.09997829e+03 2.64015071e+03 | -8.39796665e+02 3.09997829e+03 2.64015071e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 37.4090200689 2^p V(r_1,...,r_N) = 37.4090200689 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.04987155e+02 -1.34223786e+02 -2.06968709e+02 | -2.04987155e+02 -1.34223786e+02 -2.06968709e+02 1 5.75540033e+01 7.77521145e+01 -1.08555948e+02 | 5.75540033e+01 7.77521145e+01 -1.08555948e+02 2 1.80174296e+02 -1.12813781e+02 1.60138523e+02 | 1.80174296e+02 -1.12813781e+02 1.60138523e+02 3 -3.27411443e+01 1.69285453e+02 1.55386134e+02 | -3.27411443e+01 1.69285453e+02 1.55386134e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.840234782487 2^p V(r_1,...,r_N) = -0.840234782487 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.75066529e+01 -1.01343257e+02 -8.84616750e+01 | -5.75066529e+01 -1.01343257e+02 -8.84616750e+01 1 5.94421502e+01 5.47061500e+01 -1.11948279e+01 | 5.94421502e+01 5.47061500e+01 -1.11948279e+01 2 3.28980516e+01 -3.40970926e+01 1.75487089e+01 | 3.28980516e+01 -3.40970926e+01 1.75487089e+01 3 -3.48335488e+01 8.07341997e+01 8.21077940e+01 | -3.48335488e+01 8.07341997e+01 8.21077940e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 179.072507692 2^p V(r_1,...,r_N) = 179.072507692 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.45741508e+02 -9.72335786e+02 -6.34452430e+02 | -3.45741508e+02 -9.72335786e+02 -6.34452430e+02 1 3.16928364e+02 4.42637445e+02 -1.56764561e+02 | 3.16928364e+02 4.42637445e+02 -1.56764561e+02 2 2.20735487e+02 -4.93005604e+01 1.40802685e+02 | 2.20735487e+02 -4.93005604e+01 1.40802685e+02 3 -1.91922343e+02 5.78998901e+02 6.50414306e+02 | -1.91922343e+02 5.78998901e+02 6.50414306e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 874.642099587 2^p V(r_1,...,r_N) = 874.642099587 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.32121271e+02 -1.00960202e+03 -3.60932838e+02 | -9.32121271e+02 -1.00960202e+03 -3.60932838e+02 1 2.45093149e+03 1.69605761e+03 -2.54903779e+03 | 2.45093149e+03 1.69605761e+03 -2.54903779e+03 2 5.33528955e+02 -1.33213203e+03 1.14096805e+03 | 5.33528955e+02 -1.33213203e+03 1.14096805e+03 3 -2.05233918e+03 6.45676435e+02 1.76900259e+03 | -2.05233918e+03 6.45676435e+02 1.76900259e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1659.47583204 2^p V(r_1,...,r_N) = 1659.47583204 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.93105563e+02 -1.15627294e+03 -9.86317112e+02 | -5.93105563e+02 -1.15627294e+03 -9.86317112e+02 1 6.11659982e+03 2.26706657e+03 -6.32816044e+03 | 6.11659982e+03 2.26706657e+03 -6.32816044e+03 2 6.65288539e+02 -1.24295671e+03 8.47491258e+02 | 6.65288539e+02 -1.24295671e+03 8.47491258e+02 3 -6.18878280e+03 1.32163083e+02 6.46698630e+03 | -6.18878280e+03 1.32163083e+02 6.46698630e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1909.43443573 2^p V(r_1,...,r_N) = 1909.43443573 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.88224827e+03 -1.14733170e+03 -2.58673064e+03 | -2.88224827e+03 -1.14733170e+03 -2.58673064e+03 1 2.39600716e+03 6.51721277e+03 -5.23237073e+03 | 2.39600716e+03 6.51721277e+03 -5.23237073e+03 2 1.38667020e+03 -6.06906260e+03 7.09155882e+03 | 1.38667020e+03 -6.06906260e+03 7.09155882e+03 3 -9.00429081e+02 6.99181536e+02 7.27542554e+02 | -9.00429081e+02 6.99181536e+02 7.27542554e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 492.224122884 2^p V(r_1,...,r_N) = 492.224122884 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.17889375e+02 -4.65884513e+02 -4.08553132e+02 | -5.17889375e+02 -4.65884513e+02 -4.08553132e+02 1 5.19693729e+02 8.13178817e+02 -5.67927218e+02 | 5.19693729e+02 8.13178817e+02 -5.67927218e+02 2 1.27170390e+03 -1.38602079e+03 7.88183101e+02 | 1.27170390e+03 -1.38602079e+03 7.88183101e+02 3 -1.27350826e+03 1.03872648e+03 1.88297250e+02 | -1.27350826e+03 1.03872648e+03 1.88297250e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3203.6472437 2^p V(r_1,...,r_N) = 3203.6472437 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.57196229e+03 -1.30821587e+04 -1.15040245e+04 | -1.57196229e+03 -1.30821587e+04 -1.15040245e+04 1 3.63437972e+03 2.13050302e+03 -1.65282693e+03 | 3.63437972e+03 2.13050302e+03 -1.65282693e+03 2 1.70049604e+03 -1.28692804e+03 1.59178218e+03 | 1.70049604e+03 -1.28692804e+03 1.59178218e+03 3 -3.76291347e+03 1.22385837e+04 1.15650693e+04 | -3.76291347e+03 1.22385837e+04 1.15650693e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 210.780856794 2^p V(r_1,...,r_N) = 210.780856794 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.95624196e+01 -3.30091889e+02 -4.11197403e+02 | -6.95624196e+01 -3.30091889e+02 -4.11197403e+02 1 9.01562080e+01 1.51970489e+02 -1.60571072e+02 | 9.01562080e+01 1.51970489e+02 -1.60571072e+02 2 5.35658113e+02 -4.72505249e+02 2.92724704e+02 | 5.35658113e+02 -4.72505249e+02 2.92724704e+02 3 -5.56251902e+02 6.50626648e+02 2.79043770e+02 | -5.56251902e+02 6.50626648e+02 2.79043770e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1384.24328 2^p V(r_1,...,r_N) = 1384.24328 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.58164386e+02 -1.03098105e+03 -7.75453704e+02 | -4.58164386e+02 -1.03098105e+03 -7.75453704e+02 1 1.37397418e+03 8.22313710e+02 -1.22884598e+03 | 1.37397418e+03 8.22313710e+02 -1.22884598e+03 2 4.76111024e+03 -4.29012257e+03 1.55904537e+03 | 4.76111024e+03 -4.29012257e+03 1.55904537e+03 3 -5.67692003e+03 4.49878992e+03 4.45254319e+02 | -5.67692003e+03 4.49878992e+03 4.45254319e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1851.67902824 2^p V(r_1,...,r_N) = 1851.67902824 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.24213980e+03 -1.21173778e+03 -7.47613422e+03 | -6.24213980e+03 -1.21173778e+03 -7.47613422e+03 1 3.60061404e+02 4.91663034e+02 -2.76835525e+02 | 3.60061404e+02 4.91663034e+02 -2.76835525e+02 2 8.67768987e+03 -1.97698908e+03 6.65271124e+03 | 8.67768987e+03 -1.97698908e+03 6.65271124e+03 3 -2.79561148e+03 2.69706382e+03 1.10025850e+03 | -2.79561148e+03 2.69706382e+03 1.10025850e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 143.09245189 2^p V(r_1,...,r_N) = 143.09245189 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.80281779e+01 -1.07125420e+02 -6.92726901e+01 | -2.80281779e+01 -1.07125420e+02 -6.92726901e+01 1 5.60948878e+02 1.86882122e+02 -6.55595103e+02 | 5.60948878e+02 1.86882122e+02 -6.55595103e+02 2 1.17668053e+02 -9.36776031e+01 4.82083441e+01 | 1.17668053e+02 -9.36776031e+01 4.82083441e+01 3 -6.50588754e+02 1.39209004e+01 6.76659449e+02 | -6.50588754e+02 1.39209004e+01 6.76659449e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 681.201651112 2^p V(r_1,...,r_N) = 681.201651112 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.30421673e+03 -6.19048168e+02 -1.13756318e+03 | -1.30421673e+03 -6.19048168e+02 -1.13756318e+03 1 1.35636136e+03 1.95448935e+03 -1.48208592e+03 | 1.35636136e+03 1.95448935e+03 -1.48208592e+03 2 3.77385310e+02 -1.95273247e+03 2.16537607e+03 | 3.77385310e+02 -1.95273247e+03 2.16537607e+03 3 -4.29529938e+02 6.17291287e+02 4.54273025e+02 | -4.29529938e+02 6.17291287e+02 4.54273025e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 99.2217980367 2^p V(r_1,...,r_N) = 99.2217980367 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.13969166e+02 -1.72012138e+02 -1.88628178e+02 | -1.13969166e+02 -1.72012138e+02 -1.88628178e+02 1 1.53880245e+02 3.69797647e+01 -1.61119097e+02 | 1.53880245e+02 3.69797647e+01 -1.61119097e+02 2 2.42049472e+02 -2.41268591e+02 8.19928440e+01 | 2.42049472e+02 -2.41268591e+02 8.19928440e+01 3 -2.81960551e+02 3.76300964e+02 2.67754431e+02 | -2.81960551e+02 3.76300964e+02 2.67754431e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 501.168074355 2^p V(r_1,...,r_N) = 501.168074355 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.69224784e+02 -1.63732445e+03 -1.33486468e+03 | -4.69224784e+02 -1.63732445e+03 -1.33486468e+03 1 3.94030163e+02 2.57959616e+02 -6.24911680e+02 | 3.94030163e+02 2.57959616e+02 -6.24911680e+02 2 6.30996022e+02 -5.66301151e+02 3.72582243e+02 | 6.30996022e+02 -5.66301151e+02 3.72582243e+02 3 -5.55801402e+02 1.94566599e+03 1.58719412e+03 | -5.55801402e+02 1.94566599e+03 1.58719412e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 295.413438015 2^p V(r_1,...,r_N) = 295.413438015 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.82806082e+02 -2.44415346e+02 -3.91474665e+02 | -3.82806082e+02 -2.44415346e+02 -3.91474665e+02 1 6.56468951e+02 3.65652197e+02 -8.00298625e+02 | 6.56468951e+02 3.65652197e+02 -8.00298625e+02 2 4.13271819e+02 -5.86027534e+02 4.14003864e+02 | 4.13271819e+02 -5.86027534e+02 4.14003864e+02 3 -6.86934689e+02 4.64790684e+02 7.77769427e+02 | -6.86934689e+02 4.64790684e+02 7.77769427e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 764.128712601 2^p V(r_1,...,r_N) = 764.128712601 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.09168400e+03 -2.39187817e+03 -1.07923402e+03 | -2.09168400e+03 -2.39187817e+03 -1.07923402e+03 1 3.30977062e+03 2.34599074e+03 -4.97640669e+02 | 3.30977062e+03 2.34599074e+03 -4.97640669e+02 2 1.95286165e+02 -4.16490784e+02 4.18732231e+02 | 1.95286165e+02 -4.16490784e+02 4.18732231e+02 3 -1.41337278e+03 4.62378214e+02 1.15814246e+03 | -1.41337278e+03 4.62378214e+02 1.15814246e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.9775415629 2^p V(r_1,...,r_N) = -5.9775415629 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.17098792e+00 2.32327625e+00 3.97846918e+00 | 4.17098792e+00 2.32327625e+00 3.97846918e+00 1 -2.61233795e+00 -2.63847890e+00 2.85410512e+00 | -2.61233795e+00 -2.63847890e+00 2.85410512e+00 2 -4.38180653e+00 3.48289976e+00 -4.02463647e+00 | -4.38180653e+00 3.48289976e+00 -4.02463647e+00 3 2.82315656e+00 -3.16769711e+00 -2.80793783e+00 | 2.82315656e+00 -3.16769711e+00 -2.80793783e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.0810754391 2^p V(r_1,...,r_N) = -11.0810754391 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.60281009e+00 4.50178738e+00 4.71869404e+00 | 4.60281009e+00 4.50178738e+00 4.71869404e+00 1 -3.62496057e+00 -3.24885698e+00 4.11400334e+00 | -3.62496057e+00 -3.24885698e+00 4.11400334e+00 2 -5.82302228e+00 3.41745848e+00 -2.52686162e+00 | -5.82302228e+00 3.41745848e+00 -2.52686162e+00 3 4.84517277e+00 -4.67038887e+00 -6.30583576e+00 | 4.84517277e+00 -4.67038887e+00 -6.30583576e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.64031902237 2^p V(r_1,...,r_N) = -8.64031902237 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.37810588e+00 5.86209143e+00 5.85814266e+00 | 4.37810588e+00 5.86209143e+00 5.85814266e+00 1 -5.53729688e+00 -5.63230477e+00 3.51165854e+00 | -5.53729688e+00 -5.63230477e+00 3.51165854e+00 2 -3.67642849e+00 3.32902001e+00 -3.47297455e+00 | -3.67642849e+00 3.32902001e+00 -3.47297455e+00 3 4.83561948e+00 -3.55880667e+00 -5.89682665e+00 | 4.83561948e+00 -3.55880667e+00 -5.89682665e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.0547115683 2^p V(r_1,...,r_N) = -10.0547115683 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.84763358e+00 4.54089572e+00 4.60326494e+00 | 7.84763358e+00 4.54089572e+00 4.60326494e+00 1 -4.35799525e+00 -4.58434246e+00 5.11975170e+00 | -4.35799525e+00 -4.58434246e+00 5.11975170e+00 2 -5.56105281e+00 5.18484900e+00 -3.72989793e+00 | -5.56105281e+00 5.18484900e+00 -3.72989793e+00 3 2.07141448e+00 -5.14140225e+00 -5.99311871e+00 | 2.07141448e+00 -5.14140225e+00 -5.99311871e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.72553883917 2^p V(r_1,...,r_N) = -9.72553883917 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.05219016e+00 5.08849494e+00 4.68915918e+00 | 4.05219016e+00 5.08849494e+00 4.68915918e+00 1 -4.56579167e+00 -4.51677704e+00 5.63801444e+00 | -4.56579167e+00 -4.51677704e+00 5.63801444e+00 2 -5.16667817e+00 5.47257953e+00 -5.39909825e+00 | -5.16667817e+00 5.47257953e+00 -5.39909825e+00 3 5.68027968e+00 -6.04429742e+00 -4.92807538e+00 | 5.68027968e+00 -6.04429742e+00 -4.92807538e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.9200049165 2^p V(r_1,...,r_N) = -11.9200049165 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.86606248e+00 3.78270974e+00 4.51503373e+00 | 4.86606248e+00 3.78270974e+00 4.51503373e+00 1 -4.53729835e+00 -1.89948780e+00 2.09869839e+00 | -4.53729835e+00 -1.89948780e+00 2.09869839e+00 2 -3.69238557e+00 5.02048830e+00 -3.98844524e+00 | -3.69238557e+00 5.02048830e+00 -3.98844524e+00 3 3.36362144e+00 -6.90371025e+00 -2.62528688e+00 | 3.36362144e+00 -6.90371025e+00 -2.62528688e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.94929340812 2^p V(r_1,...,r_N) = -4.94929340812 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.51108645e+00 1.37594143e+00 1.26324056e+00 | 1.51108645e+00 1.37594143e+00 1.26324056e+00 1 -2.28603647e+00 -2.79123059e+00 4.25744909e+00 | -2.28603647e+00 -2.79123059e+00 4.25744909e+00 2 -2.93150349e+00 4.07039646e+00 -3.45474178e+00 | -2.93150349e+00 4.07039646e+00 -3.45474178e+00 3 3.70645350e+00 -2.65510730e+00 -2.06594786e+00 | 3.70645350e+00 -2.65510730e+00 -2.06594786e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 415465.128695 2^p V(r_1,...,r_N) = 415465.128695 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.35742700e+05 -3.61763779e+05 -2.18310431e+05 | -3.35742700e+05 -3.61763779e+05 -2.18310431e+05 1 1.54337621e+06 2.31373555e+05 -1.34521847e+06 | 1.54337621e+06 2.31373555e+05 -1.34521847e+06 2 8.61843370e+04 -4.73574196e+05 4.59372380e+05 | 8.61843370e+04 -4.73574196e+05 4.59372380e+05 3 -1.29381785e+06 6.03964419e+05 1.10415652e+06 | -1.29381785e+06 6.03964419e+05 1.10415652e+06 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 90923.7345814 2^p V(r_1,...,r_N) = 90923.7345814 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.03993277e+05 -1.79112409e+05 -1.05919195e+05 | -2.03993277e+05 -1.79112409e+05 -1.05919195e+05 1 1.81682339e+05 2.98521337e+05 -1.18793823e+05 | 1.81682339e+05 2.98521337e+05 -1.18793823e+05 2 4.96814109e+04 -1.55326224e+05 1.77807868e+05 | 4.96814109e+04 -1.55326224e+05 1.77807868e+05 3 -2.73704724e+04 3.59172954e+04 4.69051491e+04 | -2.73704724e+04 3.59172954e+04 4.69051491e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31816.7075437 2^p V(r_1,...,r_N) = 31816.7075437 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.23089520e+04 -2.85452642e+04 -3.90884691e+04 | -3.23089520e+04 -2.85452642e+04 -3.90884691e+04 1 1.83869044e+04 3.65871086e+04 -4.48006607e+04 | 1.83869044e+04 3.65871086e+04 -4.48006607e+04 2 6.01020133e+04 -5.96125879e+04 5.55036865e+04 | 6.01020133e+04 -5.96125879e+04 5.55036865e+04 3 -4.61799657e+04 5.15707435e+04 2.83854433e+04 | -4.61799657e+04 5.15707435e+04 2.83854433e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 549453.071957 2^p V(r_1,...,r_N) = 549453.071957 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.54149044e+05 -1.71508416e+06 -1.96712790e+06 | -5.54149044e+05 -1.71508416e+06 -1.96712790e+06 1 1.99288727e+05 4.37545484e+05 -3.06515089e+05 | 1.99288727e+05 4.37545484e+05 -3.06515089e+05 2 8.80343122e+05 -4.42285601e+05 8.31745453e+05 | 8.80343122e+05 -4.42285601e+05 8.31745453e+05 3 -5.25482805e+05 1.71982428e+06 1.44189753e+06 | -5.25482805e+05 1.71982428e+06 1.44189753e+06 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 188642.888696 2^p V(r_1,...,r_N) = 188642.888696 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.51295611e+04 -2.02434962e+05 -2.21826198e+05 | -6.51295611e+04 -2.02434962e+05 -2.21826198e+05 1 1.84782296e+05 3.13020734e+05 -3.96444322e+05 | 1.84782296e+05 3.13020734e+05 -3.96444322e+05 2 1.92658105e+05 -5.17722553e+05 3.94117916e+05 | 1.92658105e+05 -5.17722553e+05 3.94117916e+05 3 -3.12310840e+05 4.07136782e+05 2.24152604e+05 | -3.12310840e+05 4.07136782e+05 2.24152604e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 77522.9786038 2^p V(r_1,...,r_N) = 77522.9786038 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.64634754e+05 -2.00073548e+05 -7.77461118e+04 | -1.64634754e+05 -2.00073548e+05 -7.77461118e+04 1 1.29217168e+05 1.87300945e+05 -7.70671206e+04 | 1.29217168e+05 1.87300945e+05 -7.70671206e+04 2 1.08746736e+05 -5.43362193e+04 7.57834184e+04 | 1.08746736e+05 -5.43362193e+04 7.57834184e+04 3 -7.33291497e+04 6.71088223e+04 7.90298139e+04 | -7.33291497e+04 6.71088223e+04 7.90298139e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 202525.992045 2^p V(r_1,...,r_N) = 202525.992045 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.47650692e+05 -1.41108045e+05 -1.03916733e+05 | -1.47650692e+05 -1.41108045e+05 -1.03916733e+05 1 1.24177723e+05 7.35137437e+05 -7.13861605e+05 | 1.24177723e+05 7.35137437e+05 -7.13861605e+05 2 1.43605036e+05 -6.90130895e+05 7.27539341e+05 | 1.43605036e+05 -6.90130895e+05 7.27539341e+05 3 -1.20132068e+05 9.61015027e+04 9.02389975e+04 | -1.20132068e+05 9.61015027e+04 9.02389975e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.443842612435 2^p V(r_1,...,r_N) = 0.443842612435 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.64959090e+01 -6.60628292e+00 -2.49181727e+01 | -1.64959090e+01 -6.60628292e+00 -2.49181727e+01 1 6.49164814e-01 3.19220025e+00 -3.54962429e+00 | 6.49164814e-01 3.19220025e+00 -3.54962429e+00 2 2.07553822e+01 -6.20593816e+00 2.27680683e+01 | 2.07553822e+01 -6.20593816e+00 2.27680683e+01 3 -4.90863800e+00 9.62002083e+00 5.69972869e+00 | -4.90863800e+00 9.62002083e+00 5.69972869e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.40421460284 2^p V(r_1,...,r_N) = 1.40421460284 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.29314463e+01 -1.82653094e+01 -2.03083768e+01 | -2.29314463e+01 -1.82653094e+01 -2.03083768e+01 1 6.04919903e+00 7.73164821e+00 -1.13427402e+01 | 6.04919903e+00 7.73164821e+00 -1.13427402e+01 2 2.56462463e+01 -4.51392219e+00 1.73190498e+01 | 2.56462463e+01 -4.51392219e+00 1.73190498e+01 3 -8.76399905e+00 1.50475833e+01 1.43320672e+01 | -8.76399905e+00 1.50475833e+01 1.43320672e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.50462507696 2^p V(r_1,...,r_N) = -2.50462507696 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.24487226e+00 1.05133792e+00 9.60656142e-01 | 1.24487226e+00 1.05133792e+00 9.60656142e-01 1 -1.02866179e+00 -7.39523650e-01 9.89759829e-01 | -1.02866179e+00 -7.39523650e-01 9.89759829e-01 2 -8.77062776e-01 1.05083445e+00 -1.10641957e+00 | -8.77062776e-01 1.05083445e+00 -1.10641957e+00 3 6.60852302e-01 -1.36264873e+00 -8.43996402e-01 | 6.60852302e-01 -1.36264873e+00 -8.43996402e-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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.02068984881 2^p V(r_1,...,r_N) = -2.02068984881 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.12826504e-01 9.07750164e-01 8.70432541e-01 | 9.12826504e-01 9.07750164e-01 8.70432541e-01 1 6.87902559e-01 -1.24411923e+00 -8.28341248e-01 | 6.87902559e-01 -1.24411923e+00 -8.28341248e-01 2 -8.83505000e-01 9.76960859e-01 -1.00940235e+00 | -8.83505000e-01 9.76960859e-01 -1.00940235e+00 3 -7.17224062e-01 -6.40591794e-01 9.67311059e-01 | -7.17224062e-01 -6.40591794e-01 9.67311059e-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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.72816171211 2^p V(r_1,...,r_N) = -2.72816171211 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.09367244e-01 1.30653554e-01 1.06924662e+00 | 3.09367244e-01 1.30653554e-01 1.06924662e+00 1 -3.13176786e-01 1.22141329e+00 -2.24870411e-01 | -3.13176786e-01 1.22141329e+00 -2.24870411e-01 2 -8.87454893e-01 -4.11047656e-01 3.40928866e-01 | -8.87454893e-01 -4.11047656e-01 3.40928866e-01 3 8.91264435e-01 -9.41019192e-01 -1.18530507e+00 | 8.91264435e-01 -9.41019192e-01 -1.18530507e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.36540384496 2^p V(r_1,...,r_N) = -2.36540384496 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.46143305e-01 7.72222947e-01 8.55405406e-02 | 1.46143305e-01 7.72222947e-01 8.55405406e-02 1 -8.95549458e-01 -1.08341881e+00 9.72302787e-01 | -8.95549458e-01 -1.08341881e+00 9.72302787e-01 2 5.32692409e+00 -4.79896761e+00 1.84166473e-01 | 5.32692409e+00 -4.79896761e+00 1.84166473e-01 3 -4.57751794e+00 5.11016348e+00 -1.24200980e+00 | -4.57751794e+00 5.11016348e+00 -1.24200980e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.34543600223 2^p V(r_1,...,r_N) = -1.34543600223 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.66125557e+00 3.24415520e+00 -7.37357135e+00 | -7.66125557e+00 3.24415520e+00 -7.37357135e+00 1 -1.07090917e+00 -8.66187849e-01 8.43805246e-01 | -1.07090917e+00 -8.66187849e-01 8.43805246e-01 2 7.90589510e+00 -1.61533514e+00 7.12366557e+00 | 7.90589510e+00 -1.61533514e+00 7.12366557e+00 3 8.26269640e-01 -7.62632213e-01 -5.93899471e-01 | 8.26269640e-01 -7.62632213e-01 -5.93899471e-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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1133.24769086 2^p V(r_1,...,r_N) = 1133.24769086 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.86659953e+03 -1.01933691e+03 -1.32730314e+03 | -1.86659953e+03 -1.01933691e+03 -1.32730314e+03 1 2.45200625e+03 1.45141796e+03 -3.25289605e+03 | 2.45200625e+03 1.45141796e+03 -3.25289605e+03 2 1.67675062e+03 -1.51842583e+03 1.97854517e+03 | 1.67675062e+03 -1.51842583e+03 1.97854517e+03 3 -2.26215735e+03 1.08634477e+03 2.60165401e+03 | -2.26215735e+03 1.08634477e+03 2.60165401e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 251.305278051 2^p V(r_1,...,r_N) = 251.305278051 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.90677946e+02 -3.40830753e+02 -3.92210512e+02 | -1.90677946e+02 -3.40830753e+02 -3.92210512e+02 1 2.19971306e+02 4.45509260e+02 -5.45272924e+02 | 2.19971306e+02 4.45509260e+02 -5.45272924e+02 2 4.90999585e+02 -7.44351745e+02 5.69156159e+02 | 4.90999585e+02 -7.44351745e+02 5.69156159e+02 3 -5.20292946e+02 6.39673239e+02 3.68327276e+02 | -5.20292946e+02 6.39673239e+02 3.68327276e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1261.30121976 2^p V(r_1,...,r_N) = 1261.30121976 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.06691434e+03 -4.10292171e+03 -4.72242867e+03 | -1.06691434e+03 -4.10292171e+03 -4.72242867e+03 1 1.01753420e+03 1.00166163e+03 -4.56022771e+02 | 1.01753420e+03 1.00166163e+03 -4.56022771e+02 2 1.60336509e+03 -6.46727497e+02 2.06006118e+03 | 1.60336509e+03 -6.46727497e+02 2.06006118e+03 3 -1.55398495e+03 3.74798758e+03 3.11839026e+03 | -1.55398495e+03 3.74798758e+03 3.11839026e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2064.4925411 2^p V(r_1,...,r_N) = 2064.4925411 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.51005575e+03 -4.03651183e+03 -4.66947421e+03 | -1.51005575e+03 -4.03651183e+03 -4.66947421e+03 1 1.39761750e+03 5.08829158e+03 -5.57511261e+03 | 1.39761750e+03 5.08829158e+03 -5.57511261e+03 2 9.11312127e+01 -5.22225882e+03 5.25828793e+03 | 9.11312127e+01 -5.22225882e+03 5.25828793e+03 3 2.13070332e+01 4.17047906e+03 4.98629888e+03 | 2.13070332e+01 4.17047906e+03 4.98629888e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 656.748208778 2^p V(r_1,...,r_N) = 656.748208778 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.04478451e+02 -2.17198995e+03 -1.80055772e+03 | -6.04478451e+02 -2.17198995e+03 -1.80055772e+03 1 5.60737551e+02 4.50646655e+02 -8.61340232e+02 | 5.60737551e+02 4.50646655e+02 -8.61340232e+02 2 6.63733741e+02 -5.90247493e+02 3.74663742e+02 | 6.63733741e+02 -5.90247493e+02 3.74663742e+02 3 -6.19992841e+02 2.31159079e+03 2.28723421e+03 | -6.19992841e+02 2.31159079e+03 2.28723421e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 900.71398735 2^p V(r_1,...,r_N) = 900.71398735 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.73982753e+03 -3.44747141e+03 -1.13707313e+03 | -2.73982753e+03 -3.44747141e+03 -1.13707313e+03 1 2.27218425e+03 3.40567463e+03 -2.32993829e+02 | 2.27218425e+03 3.40567463e+03 -2.32993829e+02 2 1.21325082e+03 -6.92046604e+02 8.84784471e+02 | 1.21325082e+03 -6.92046604e+02 8.84784471e+02 3 -7.45607535e+02 7.33843388e+02 4.85282490e+02 | -7.45607535e+02 7.33843388e+02 4.85282490e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1796.15867017 2^p V(r_1,...,r_N) = 1796.15867017 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.64220602e+03 -8.98041363e+02 -3.98362740e+03 | -4.64220602e+03 -8.98041363e+02 -3.98362740e+03 1 1.80720425e+03 9.27996825e+02 -1.92787447e+03 | 1.80720425e+03 9.27996825e+02 -1.92787447e+03 2 6.20329684e+03 -3.06062403e+03 3.31282618e+03 | 6.20329684e+03 -3.06062403e+03 3.31282618e+03 3 -3.36829507e+03 3.03066857e+03 2.59867570e+03 | -3.36829507e+03 3.03066857e+03 2.59867570e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 743.019394048 2^p V(r_1,...,r_N) = 743.019394048 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.16281839e+03 -2.45447747e+03 -3.48830234e+02 | -2.16281839e+03 -2.45447747e+03 -3.48830234e+02 1 2.06237178e+03 2.37301817e+03 -1.22005301e+03 | 2.06237178e+03 2.37301817e+03 -1.22005301e+03 2 6.83455513e+02 -2.67777994e+02 6.71777825e+02 | 6.83455513e+02 -2.67777994e+02 6.71777825e+02 3 -5.83008899e+02 3.49237302e+02 8.97105423e+02 | -5.83008899e+02 3.49237302e+02 8.97105423e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1814.97224075 2^p V(r_1,...,r_N) = 1814.97224075 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.50125930e+03 -6.07477488e+03 -2.22655555e+03 | -4.50125930e+03 -6.07477488e+03 -2.22655555e+03 1 5.19395916e+03 5.19149172e+03 -2.03889954e+03 | 5.19395916e+03 5.19149172e+03 -2.03889954e+03 2 1.39650434e+03 -6.92428871e+02 1.81260159e+03 | 1.39650434e+03 -6.92428871e+02 1.81260159e+03 3 -2.08920420e+03 1.57571202e+03 2.45285349e+03 | -2.08920420e+03 1.57571202e+03 2.45285349e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 852.081527971 2^p V(r_1,...,r_N) = 852.081527971 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.08586516e+02 -3.86999910e+02 -3.76205720e+02 | -4.08586516e+02 -3.86999910e+02 -3.76205720e+02 1 3.90039977e+02 4.78145004e+02 -5.96105394e+02 | 3.90039977e+02 4.78145004e+02 -5.96105394e+02 2 3.24796534e+03 -3.33953516e+03 4.15104943e+02 | 3.24796534e+03 -3.33953516e+03 4.15104943e+02 3 -3.22941880e+03 3.24839007e+03 5.57206171e+02 | -3.22941880e+03 3.24839007e+03 5.57206171e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3349.80899054 2^p V(r_1,...,r_N) = 3349.80899054 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.75080476e+03 -2.33381548e+03 -7.14850129e+03 | -7.75080476e+03 -2.33381548e+03 -7.14850129e+03 1 5.12461645e+03 1.71642432e+03 -6.38994646e+03 | 5.12461645e+03 1.71642432e+03 -6.38994646e+03 2 9.29271618e+03 -3.16792845e+03 8.05567741e+03 | 9.29271618e+03 -3.16792845e+03 8.05567741e+03 3 -6.66652787e+03 3.78531961e+03 5.48277033e+03 | -6.66652787e+03 3.78531961e+03 5.48277033e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 524.195348886 2^p V(r_1,...,r_N) = 524.195348886 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.36795146e+02 -3.41456780e+02 -4.70444286e+02 | -5.36795146e+02 -3.41456780e+02 -4.70444286e+02 1 9.23262583e+02 8.36871281e+02 -1.14913635e+03 | 9.23262583e+02 8.36871281e+02 -1.14913635e+03 2 8.00266376e+02 -1.28187309e+03 6.72650062e+02 | 8.00266376e+02 -1.28187309e+03 6.72650062e+02 3 -1.18673381e+03 7.86458594e+02 9.46930574e+02 | -1.18673381e+03 7.86458594e+02 9.46930574e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 160.531774072 2^p V(r_1,...,r_N) = 160.531774072 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.66489646e+02 -3.83698753e+02 -9.59454278e+01 | -3.66489646e+02 -3.83698753e+02 -9.59454278e+01 1 3.68885735e+02 5.23054509e+02 -2.88619292e+02 | 3.68885735e+02 5.23054509e+02 -2.88619292e+02 2 1.96068980e+02 -2.85069033e+02 2.71753667e+02 | 1.96068980e+02 -2.85069033e+02 2.71753667e+02 3 -1.98465069e+02 1.45713277e+02 1.12811052e+02 | -1.98465069e+02 1.45713277e+02 1.12811052e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 73.5861587315 2^p V(r_1,...,r_N) = 73.5861587315 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.30852111e+02 -1.39902924e+02 -1.19600723e+02 | -1.30852111e+02 -1.39902924e+02 -1.19600723e+02 1 1.70141635e+02 2.04067744e+02 -1.86920689e+02 | 1.70141635e+02 2.04067744e+02 -1.86920689e+02 2 5.72968860e+01 -1.65335192e+02 1.69443326e+02 | 5.72968860e+01 -1.65335192e+02 1.69443326e+02 3 -9.65864102e+01 1.01170373e+02 1.37078086e+02 | -9.65864102e+01 1.01170373e+02 1.37078086e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2752.99852309 2^p V(r_1,...,r_N) = 2752.99852309 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.55005453e+03 -8.34321776e+03 -2.82294547e+03 | -7.55005453e+03 -8.34321776e+03 -2.82294547e+03 1 7.91723371e+03 8.78692974e+03 -6.20946222e+02 | 7.91723371e+03 8.78692974e+03 -6.20946222e+02 2 2.56897127e+03 -2.49404155e+03 1.73456383e+03 | 2.56897127e+03 -2.49404155e+03 1.73456383e+03 3 -2.93615045e+03 2.05032958e+03 1.70932786e+03 | -2.93615045e+03 2.05032958e+03 1.70932786e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4972.27371657 2^p V(r_1,...,r_N) = 4972.27371657 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.34709309e+03 -1.80238148e+03 -3.60375587e+03 | -2.34709309e+03 -1.80238148e+03 -3.60375587e+03 1 2.72396301e+03 1.54866642e+04 -1.15283827e+04 | 2.72396301e+03 1.54866642e+04 -1.15283827e+04 2 7.10412692e+03 -1.92875030e+04 1.11356295e+04 | 7.10412692e+03 -1.92875030e+04 1.11356295e+04 3 -7.48099684e+03 5.60322031e+03 3.99650907e+03 | -7.48099684e+03 5.60322031e+03 3.99650907e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2412.64746631 2^p V(r_1,...,r_N) = 2412.64746631 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.75531041e+03 -3.20728810e+03 -3.52001755e+03 | -2.75531041e+03 -3.20728810e+03 -3.52001755e+03 1 1.66070093e+03 6.50305912e+03 -4.94214995e+03 | 1.66070093e+03 6.50305912e+03 -4.94214995e+03 2 2.08411919e+03 -5.96802610e+03 5.43196077e+03 | 2.08411919e+03 -5.96802610e+03 5.43196077e+03 3 -9.89509709e+02 2.67225508e+03 3.03020673e+03 | -9.89509709e+02 2.67225508e+03 3.03020673e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6078.38481082 2^p V(r_1,...,r_N) = 6078.38481082 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.95398072e+03 -9.15050504e+03 -8.26135166e+03 | -7.95398072e+03 -9.15050504e+03 -8.26135166e+03 1 1.68551115e+04 6.45289667e+03 -9.61795294e+03 | 1.68551115e+04 6.45289667e+03 -9.61795294e+03 2 5.05489229e+03 -7.28895845e+03 2.17878800e+03 | 5.05489229e+03 -7.28895845e+03 2.17878800e+03 3 -1.39560231e+04 9.98656681e+03 1.57005166e+04 | -1.39560231e+04 9.98656681e+03 1.57005166e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2039.94047183 2^p V(r_1,...,r_N) = 2039.94047183 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.06731885e+03 -7.78160443e+03 -6.48210986e+03 | -2.06731885e+03 -7.78160443e+03 -6.48210986e+03 1 1.85698529e+03 1.41343370e+03 -1.38731562e+03 | 1.85698529e+03 1.41343370e+03 -1.38731562e+03 2 5.87685873e+02 -3.99960040e+02 3.98612138e+02 | 5.87685873e+02 -3.99960040e+02 3.98612138e+02 3 -3.77352308e+02 6.76813077e+03 7.47081334e+03 | -3.77352308e+02 6.76813077e+03 7.47081334e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2293.66287438 2^p V(r_1,...,r_N) = 2293.66287438 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.86184134e+03 -6.95282351e+02 -3.49679668e+03 | -3.86184134e+03 -6.95282351e+02 -3.49679668e+03 1 1.75119018e+03 3.39571928e+03 -3.24042151e+03 | 1.75119018e+03 3.39571928e+03 -3.24042151e+03 2 4.73583615e+03 -6.02322581e+03 4.78950449e+03 | 4.73583615e+03 -6.02322581e+03 4.78950449e+03 3 -2.62518499e+03 3.32278889e+03 1.94771370e+03 | -2.62518499e+03 3.32278889e+03 1.94771370e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 539.466918766 2^p V(r_1,...,r_N) = 539.466918766 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.02495258e+03 -7.34491745e+02 -1.08854424e+03 | -1.02495258e+03 -7.34491745e+02 -1.08854424e+03 1 3.91473994e+02 5.76869231e+02 -2.59655167e+02 | 3.91473994e+02 5.76869231e+02 -2.59655167e+02 2 1.44315845e+03 -5.88261170e+02 9.25744163e+02 | 1.44315845e+03 -5.88261170e+02 9.25744163e+02 3 -8.09679857e+02 7.45883684e+02 4.22455245e+02 | -8.09679857e+02 7.45883684e+02 4.22455245e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 100.463366179 2^p V(r_1,...,r_N) = 100.463366179 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.89305242e+02 -2.24730299e+02 -1.60606350e+02 | -1.89305242e+02 -2.24730299e+02 -1.60606350e+02 1 1.74952229e+02 2.45170256e+02 -1.58805119e+02 | 1.74952229e+02 2.45170256e+02 -1.58805119e+02 2 3.32278513e+02 -2.59108687e+02 2.61391154e+02 | 3.32278513e+02 -2.59108687e+02 2.61391154e+02 3 -3.17925499e+02 2.38668729e+02 5.80203146e+01 | -3.17925499e+02 2.38668729e+02 5.80203146e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14.4560347863 2^p V(r_1,...,r_N) = 14.4560347863 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.05395874e+02 -9.52553717e+01 -7.40133759e+01 | -1.05395874e+02 -9.52553717e+01 -7.40133759e+01 1 5.23024578e+01 5.78453704e+01 -3.50751780e+01 | 5.23024578e+01 5.78453704e+01 -3.50751780e+01 2 6.41210480e+01 -1.92674970e+01 5.63646475e+01 | 6.41210480e+01 -1.92674970e+01 5.63646475e+01 3 -1.10276322e+01 5.66774983e+01 5.27239064e+01 | -1.10276322e+01 5.66774983e+01 5.27239064e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20.689053206 2^p V(r_1,...,r_N) = 20.689053206 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.41863019e+01 -3.77872457e+01 -2.54035597e+01 | -2.41863019e+01 -3.77872457e+01 -2.54035597e+01 1 1.46662100e+02 5.80430903e+01 -1.41407124e+02 | 1.46662100e+02 5.80430903e+01 -1.41407124e+02 2 1.11348398e+01 -5.00125297e+01 4.31493419e+01 | 1.11348398e+01 -5.00125297e+01 4.31493419e+01 3 -1.33610638e+02 2.97566852e+01 1.23661342e+02 | -1.33610638e+02 2.97566852e+01 1.23661342e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 74.7055281638 2^p V(r_1,...,r_N) = 74.7055281638 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.09237907e+02 -8.29498743e+01 -1.35320182e+02 | -1.09237907e+02 -8.29498743e+01 -1.35320182e+02 1 2.59892975e+02 1.61635335e+02 -2.33230583e+02 | 2.59892975e+02 1.61635335e+02 -2.33230583e+02 2 1.18992679e+02 -1.96222730e+02 2.17977245e+02 | 1.18992679e+02 -1.96222730e+02 2.17977245e+02 3 -2.69647747e+02 1.17537269e+02 1.50573520e+02 | -2.69647747e+02 1.17537269e+02 1.50573520e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 23.5723347105 2^p V(r_1,...,r_N) = 23.5723347105 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.24985523e+01 -7.97909299e+01 -2.87251385e+01 | -8.24985523e+01 -7.97909299e+01 -2.87251385e+01 1 6.93498134e+01 1.43719685e+02 -1.28555973e+02 | 6.93498134e+01 1.43719685e+02 -1.28555973e+02 2 6.48493652e+01 -7.67297437e+01 9.61790474e+01 | 6.48493652e+01 -7.67297437e+01 9.61790474e+01 3 -5.17006263e+01 1.28009889e+01 6.11020646e+01 | -5.17006263e+01 1.28009889e+01 6.11020646e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 43.6353324037 2^p V(r_1,...,r_N) = 43.6353324037 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.76961246e+02 -1.55652070e+02 -8.18643990e+01 | -1.76961246e+02 -1.55652070e+02 -8.18643990e+01 1 1.89132746e+02 2.35783028e+02 -1.02376689e+02 | 1.89132746e+02 2.35783028e+02 -1.02376689e+02 2 2.49527484e+01 -1.22024552e+02 1.16833764e+02 | 2.49527484e+01 -1.22024552e+02 1.16833764e+02 3 -3.71242480e+01 4.18935938e+01 6.74073239e+01 | -3.71242480e+01 4.18935938e+01 6.74073239e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.75965033391 2^p V(r_1,...,r_N) = -9.75965033391 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.81075770e+00 -7.19600491e+00 -3.59864881e+00 | -1.81075770e+00 -7.19600491e+00 -3.59864881e+00 1 7.15801540e+00 1.04430007e+01 -1.23908832e+01 | 7.15801540e+00 1.04430007e+01 -1.23908832e+01 2 2.49524654e+00 -1.07911883e+01 8.41693266e+00 | 2.49524654e+00 -1.07911883e+01 8.41693266e+00 3 -7.84250424e+00 7.54419249e+00 7.57259933e+00 | -7.84250424e+00 7.54419249e+00 7.57259933e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -7.26473482459 2^p V(r_1,...,r_N) = -7.26473482459 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.50340490e+00 6.25159998e+00 6.09853991e+00 | 4.50340490e+00 6.25159998e+00 6.09853991e+00 1 -4.70838378e+00 -3.53108947e+00 2.97594119e+00 | -4.70838378e+00 -3.53108947e+00 2.97594119e+00 2 -3.16988581e+00 3.08140701e+00 -2.50460570e+00 | -3.16988581e+00 3.08140701e+00 -2.50460570e+00 3 3.37486469e+00 -5.80191753e+00 -6.56987540e+00 | 3.37486469e+00 -5.80191753e+00 -6.56987540e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -12.301551284 2^p V(r_1,...,r_N) = -12.301551284 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.30141973e+00 3.90527437e+00 5.02989280e+00 | 3.30141973e+00 3.90527437e+00 5.02989280e+00 1 -4.30434745e+00 -5.04833979e+00 6.19382305e+00 | -4.30434745e+00 -5.04833979e+00 6.19382305e+00 2 -8.62998127e+00 9.01958724e+00 -6.40525695e+00 | -8.62998127e+00 9.01958724e+00 -6.40525695e+00 3 9.63290899e+00 -7.87652183e+00 -4.81845890e+00 | 9.63290899e+00 -7.87652183e+00 -4.81845890e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -20.0259240919 2^p V(r_1,...,r_N) = -20.0259240919 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.55024897e+00 1.25214372e+01 1.38787855e+01 | 9.55024897e+00 1.25214372e+01 1.38787855e+01 1 -7.33659323e+00 -8.12633811e+00 8.46642048e+00 | -7.33659323e+00 -8.12633811e+00 8.46642048e+00 2 -1.58547785e+01 1.04301930e+01 -1.24231171e+01 | -1.58547785e+01 1.04301930e+01 -1.24231171e+01 3 1.36411228e+01 -1.48252921e+01 -9.92208885e+00 | 1.36411228e+01 -1.48252921e+01 -9.92208885e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.18595681722 2^p V(r_1,...,r_N) = -8.18595681722 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.20181860e+00 3.61075886e+00 4.83774663e+00 | 3.20181860e+00 3.61075886e+00 4.83774663e+00 1 -5.33815733e+00 -3.44812113e+00 4.14118235e+00 | -5.33815733e+00 -3.44812113e+00 4.14118235e+00 2 -5.04758123e+00 6.75075540e+00 -4.67703683e+00 | -5.04758123e+00 6.75075540e+00 -4.67703683e+00 3 7.18391996e+00 -6.91339312e+00 -4.30189216e+00 | 7.18391996e+00 -6.91339312e+00 -4.30189216e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.92508098693 2^p V(r_1,...,r_N) = -8.92508098693 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.34233778e+00 4.48050551e+00 7.90992523e+00 | 6.34233778e+00 4.48050551e+00 7.90992523e+00 1 -4.89515071e+00 -7.05429914e+00 3.64961980e+00 | -4.89515071e+00 -7.05429914e+00 3.64961980e+00 2 -5.73518257e+00 5.88159327e+00 -8.51743100e+00 | -5.73518257e+00 5.88159327e+00 -8.51743100e+00 3 4.28799550e+00 -3.30779964e+00 -3.04211404e+00 | 4.28799550e+00 -3.30779964e+00 -3.04211404e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -12.5523084389 2^p V(r_1,...,r_N) = -12.5523084389 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.64045668e+00 6.26310730e+00 1.00628517e+01 | 6.64045668e+00 6.26310730e+00 1.00628517e+01 1 -6.38646974e+00 -8.97238490e+00 6.49670313e+00 | -6.38646974e+00 -8.97238490e+00 6.49670313e+00 2 -7.66856083e+00 9.79738378e+00 -1.05550908e+01 | -7.66856083e+00 9.79738378e+00 -1.05550908e+01 3 7.41457389e+00 -7.08810618e+00 -6.00446404e+00 | 7.41457389e+00 -7.08810618e+00 -6.00446404e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -16.8945366895 2^p V(r_1,...,r_N) = -16.8945366895 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.32381181e+00 8.46017793e+00 6.94193669e+00 | 7.32381181e+00 8.46017793e+00 6.94193669e+00 1 -1.15087536e+01 -9.21361007e+00 1.33169647e+01 | -1.15087536e+01 -9.21361007e+00 1.33169647e+01 2 -8.44333351e+00 9.89569441e+00 -1.19737822e+01 | -8.44333351e+00 9.89569441e+00 -1.19737822e+01 3 1.26282753e+01 -9.14226227e+00 -8.28511922e+00 | 1.26282753e+01 -9.14226227e+00 -8.28511922e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2255.84513252 2^p V(r_1,...,r_N) = 2255.84513252 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.38550060e+03 -9.86737066e+03 1.68886482e+03 | -8.38550060e+03 -9.86737066e+03 1.68886482e+03 1 9.22773987e+03 8.87013829e+03 -4.63272996e+03 | 9.22773987e+03 8.87013829e+03 -4.63272996e+03 2 3.69305274e+02 -2.10607397e+02 3.86757338e+02 | 3.69305274e+02 -2.10607397e+02 3.86757338e+02 3 -1.21154454e+03 1.20783977e+03 2.55710780e+03 | -1.21154454e+03 1.20783977e+03 2.55710780e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 463.102496712 2^p V(r_1,...,r_N) = 463.102496712 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.48512869e+02 -8.24564064e+02 -4.79494366e+02 | -6.48512869e+02 -8.24564064e+02 -4.79494366e+02 1 5.83125775e+02 4.72464187e+02 -4.35717855e+02 | 5.83125775e+02 4.72464187e+02 -4.35717855e+02 2 9.04013100e+02 -7.74982353e+02 4.19650999e+02 | 9.04013100e+02 -7.74982353e+02 4.19650999e+02 3 -8.38626006e+02 1.12708223e+03 4.95561223e+02 | -8.38626006e+02 1.12708223e+03 4.95561223e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 672.832302874 2^p V(r_1,...,r_N) = 672.832302874 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.67623889e+02 -6.90044155e+02 -4.55245240e+02 | -8.67623889e+02 -6.90044155e+02 -4.55245240e+02 1 1.40901480e+03 1.11937024e+03 -1.83402155e+03 | 1.40901480e+03 1.11937024e+03 -1.83402155e+03 2 6.38952633e+02 -8.48491811e+02 3.97439672e+02 | 6.38952633e+02 -8.48491811e+02 3.97439672e+02 3 -1.18034354e+03 4.19165725e+02 1.89182712e+03 | -1.18034354e+03 4.19165725e+02 1.89182712e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 349.284362208 2^p V(r_1,...,r_N) = 349.284362208 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.57009621e+02 -1.03510326e+03 -9.62855211e+01 | -8.57009621e+02 -1.03510326e+03 -9.62855211e+01 1 8.73049893e+02 9.15900746e+02 -3.65527723e+02 | 8.73049893e+02 9.15900746e+02 -3.65527723e+02 2 3.63420006e+02 -2.87676846e+02 1.50400080e+02 | 3.63420006e+02 -2.87676846e+02 1.50400080e+02 3 -3.79460278e+02 4.06879357e+02 3.11413163e+02 | -3.79460278e+02 4.06879357e+02 3.11413163e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 518.983621952 2^p V(r_1,...,r_N) = 518.983621952 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.22993926e+02 -2.62296511e+02 -1.71593591e+02 | -2.22993926e+02 -2.62296511e+02 -1.71593591e+02 1 1.72912362e+02 6.39052028e+02 -8.08849543e+02 | 1.72912362e+02 6.39052028e+02 -8.08849543e+02 2 1.64941102e+03 -1.49150513e+03 3.54852249e+02 | 1.64941102e+03 -1.49150513e+03 3.54852249e+02 3 -1.59932946e+03 1.11474961e+03 6.25590885e+02 | -1.59932946e+03 1.11474961e+03 6.25590885e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 953.698190325 2^p V(r_1,...,r_N) = 953.698190325 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.52362380e+02 -7.17981994e+02 -6.79848421e+02 | -3.52362380e+02 -7.17981994e+02 -6.79848421e+02 1 2.29229852e+03 1.87445169e+03 -2.46863632e+03 | 2.29229852e+03 1.87445169e+03 -2.46863632e+03 2 1.02933304e+03 -1.41729140e+03 9.14687814e+02 | 1.02933304e+03 -1.41729140e+03 9.14687814e+02 3 -2.96926918e+03 2.60821712e+02 2.23379692e+03 | -2.96926918e+03 2.60821712e+02 2.23379692e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 736.533621784 2^p V(r_1,...,r_N) = 736.533621784 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.54816767e+01 -4.58944588e+01 -5.22892508e+01 | -7.54816767e+01 -4.58944588e+01 -5.22892508e+01 1 6.69182020e+02 2.86040249e+03 -3.20978926e+03 | 6.69182020e+02 2.86040249e+03 -3.20978926e+03 2 -8.85298504e+01 -3.14861350e+03 2.94133496e+03 | -8.85298504e+01 -3.14861350e+03 2.94133496e+03 3 -5.05170493e+02 3.34105469e+02 3.20743551e+02 | -5.05170493e+02 3.34105469e+02 3.20743551e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 26.082144345 2^p V(r_1,...,r_N) = 26.082144345 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.73959447e+01 -5.04689912e+01 -4.40466667e+01 | -2.73959447e+01 -5.04689912e+01 -4.40466667e+01 1 3.47789452e+01 2.37784032e+01 -1.00925466e+01 | 3.47789452e+01 2.37784032e+01 -1.00925466e+01 2 6.28276865e+01 -5.38680885e+01 2.60541096e+01 | 6.28276865e+01 -5.38680885e+01 2.60541096e+01 3 -7.02106870e+01 8.05586765e+01 2.80851037e+01 | -7.02106870e+01 8.05586765e+01 2.80851037e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19.2433543935 2^p V(r_1,...,r_N) = 19.2433543935 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.07924337e+01 -3.00590800e+01 -6.34406784e+01 | -8.07924337e+01 -3.00590800e+01 -6.34406784e+01 1 1.62756721e+01 2.36386614e+01 -1.18376357e+01 | 1.62756721e+01 2.36386614e+01 -1.18376357e+01 2 7.01541477e+01 -9.97253727e-01 6.80436802e+01 | 7.01541477e+01 -9.97253727e-01 6.80436802e+01 3 -5.63738606e+00 7.41767236e+00 7.23463399e+00 | -5.63738606e+00 7.41767236e+00 7.23463399e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.45735917131 2^p V(r_1,...,r_N) = 4.45735917131 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.32243086e+00 -6.10469528e+00 -2.66615954e+00 | -5.32243086e+00 -6.10469528e+00 -2.66615954e+00 1 2.97607630e+00 1.64972417e+01 -1.33478976e+01 | 2.97607630e+00 1.64972417e+01 -1.33478976e+01 2 7.11629254e+00 -1.19686608e+01 1.11581994e+01 | 7.11629254e+00 -1.19686608e+01 1.11581994e+01 3 -4.76993798e+00 1.57611431e+00 4.85585771e+00 | -4.76993798e+00 1.57611431e+00 4.85585771e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.90286220206 2^p V(r_1,...,r_N) = 1.90286220206 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.25144078e+00 -3.26544338e+00 -4.83838194e+00 | -2.25144078e+00 -3.26544338e+00 -4.83838194e+00 1 2.48338594e+00 2.20198423e+00 -2.85736276e+00 | 2.48338594e+00 2.20198423e+00 -2.85736276e+00 2 3.66162963e+00 -3.74672629e+00 2.06100031e+00 | 3.66162963e+00 -3.74672629e+00 2.06100031e+00 3 -3.89357479e+00 4.81018544e+00 5.63474440e+00 | -3.89357479e+00 4.81018544e+00 5.63474440e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18.9964966098 2^p V(r_1,...,r_N) = 18.9964966098 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.93290769e+01 -1.51168416e+01 -1.92859893e+01 | -2.93290769e+01 -1.51168416e+01 -1.92859893e+01 1 1.82228172e+01 7.45255250e+01 -5.38065821e+01 | 1.82228172e+01 7.45255250e+01 -5.38065821e+01 2 1.66739639e+01 -6.65108596e+01 6.50481780e+01 | 1.66739639e+01 -6.65108596e+01 6.50481780e+01 3 -5.56770416e+00 7.10217622e+00 8.04439338e+00 | -5.56770416e+00 7.10217622e+00 8.04439338e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9.81446550358 2^p V(r_1,...,r_N) = 9.81446550358 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.99874607e+01 -1.49328082e+01 -3.29132447e+01 | -1.99874607e+01 -1.49328082e+01 -3.29132447e+01 1 5.17368021e+00 4.47952104e+00 -5.10941563e+00 | 5.17368021e+00 4.47952104e+00 -5.10941563e+00 2 2.09489364e+01 -1.64152096e+01 1.74190783e+01 | 2.09489364e+01 -1.64152096e+01 1.74190783e+01 3 -6.13515591e+00 2.68684967e+01 2.06035820e+01 | -6.13515591e+00 2.68684967e+01 2.06035820e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6.24233371472 2^p V(r_1,...,r_N) = 6.24233371472 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.63931730e+01 -1.43855311e+01 -9.76596122e+00 | -1.63931730e+01 -1.43855311e+01 -9.76596122e+00 1 1.67175626e+01 1.08868343e+01 -3.65078525e+00 | 1.67175626e+01 1.08868343e+01 -3.65078525e+00 2 7.20582832e+00 -9.44777345e+00 4.48707791e+00 | 7.20582832e+00 -9.44777345e+00 4.48707791e+00 3 -7.53021791e+00 1.29464703e+01 8.92966857e+00 | -7.53021791e+00 1.29464703e+01 8.92966857e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 38848.2141161 2^p V(r_1,...,r_N) = 38848.2141161 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.97797246e+04 -4.10676094e+04 -3.60656883e+04 | -1.97797246e+04 -4.10676094e+04 -3.60656883e+04 1 1.42005433e+03 1.09048801e+05 -9.52700590e+04 | 1.42005433e+03 1.09048801e+05 -9.52700590e+04 2 4.14613711e+04 -1.08396849e+05 8.28296517e+04 | 4.14613711e+04 -1.08396849e+05 8.28296517e+04 3 -2.31017008e+04 4.04156574e+04 4.85060956e+04 | -2.31017008e+04 4.04156574e+04 4.85060956e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 28997.5132413 2^p V(r_1,...,r_N) = 28997.5132413 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.16687754e+04 -3.84233133e+04 -3.73243502e+04 | -2.16687754e+04 -3.84233133e+04 -3.73243502e+04 1 2.56511691e+04 2.38461847e+04 -1.01058119e+04 | 2.56511691e+04 2.38461847e+04 -1.01058119e+04 2 6.92189128e+04 -5.61660683e+04 1.46850171e+04 | 6.92189128e+04 -5.61660683e+04 1.46850171e+04 3 -7.32013065e+04 7.07431968e+04 3.27451450e+04 | -7.32013065e+04 7.07431968e+04 3.27451450e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 53274.5748358 2^p V(r_1,...,r_N) = 53274.5748358 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.16881731e+04 -8.94591922e+04 -7.97191098e+04 | -2.16881731e+04 -8.94591922e+04 -7.97191098e+04 1 3.58655716e+04 2.48798361e+04 -4.76565571e+04 | 3.58655716e+04 2.48798361e+04 -4.76565571e+04 2 1.21146828e+05 -7.89270110e+04 2.72857019e+04 | 1.21146828e+05 -7.89270110e+04 2.72857019e+04 3 -1.35324226e+05 1.43506367e+05 1.00089965e+05 | -1.35324226e+05 1.43506367e+05 1.00089965e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 24176.1166637 2^p V(r_1,...,r_N) = 24176.1166637 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.43920290e+04 -2.67184949e+04 -1.20328599e+04 | -2.43920290e+04 -2.67184949e+04 -1.20328599e+04 1 4.64200775e+04 3.85333073e+04 -4.19435463e+04 | 4.64200775e+04 3.85333073e+04 -4.19435463e+04 2 3.22390768e+04 -3.33042023e+04 1.43323169e+04 | 3.22390768e+04 -3.33042023e+04 1.43323169e+04 3 -5.42671252e+04 2.14893899e+04 3.96440894e+04 | -5.42671252e+04 2.14893899e+04 3.96440894e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 26420.5173805 2^p V(r_1,...,r_N) = 26420.5173805 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.12743284e+04 -9.06966424e+03 -2.06555954e+04 | -2.12743284e+04 -9.06966424e+03 -2.06555954e+04 1 2.14193285e+04 5.35083209e+04 -6.17887197e+04 | 2.14193285e+04 5.35083209e+04 -6.17887197e+04 2 2.89324343e+04 -7.34389504e+04 7.40365940e+04 | 2.89324343e+04 -7.34389504e+04 7.40365940e+04 3 -2.90774344e+04 2.90002937e+04 8.40772110e+03 | -2.90774344e+04 2.90002937e+04 8.40772110e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 48870.5048384 2^p V(r_1,...,r_N) = 48870.5048384 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.84545263e+04 -5.82265291e+04 -1.12034542e+05 | -4.84545263e+04 -5.82265291e+04 -1.12034542e+05 1 2.61454378e+04 1.90093662e+04 -1.82249763e+04 | 2.61454378e+04 1.90093662e+04 -1.82249763e+04 2 9.51092855e+04 -1.00958591e+05 2.64867298e+04 | 9.51092855e+04 -1.00958591e+05 2.64867298e+04 3 -7.28001970e+04 1.40175754e+05 1.03772788e+05 | -7.28001970e+04 1.40175754e+05 1.03772788e+05 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18363.4755353 2^p V(r_1,...,r_N) = 18363.4755353 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.56094747e+04 -4.38422331e+03 -2.49502382e+04 | -2.56094747e+04 -4.38422331e+03 -2.49502382e+04 1 3.27631738e+04 2.31493713e+04 -3.13613680e+04 | 3.27631738e+04 2.31493713e+04 -3.13613680e+04 2 2.34004276e+04 -2.67459356e+04 3.42043877e+04 | 2.34004276e+04 -2.67459356e+04 3.42043877e+04 3 -3.05541268e+04 7.98078770e+03 2.21072184e+04 | -3.05541268e+04 7.98078770e+03 2.21072184e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3002.76828141 2^p V(r_1,...,r_N) = 3002.76828141 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.01481305e+04 -3.28387588e+03 -6.27262534e+03 | -1.01481305e+04 -3.28387588e+03 -6.27262534e+03 1 1.31138544e+03 4.40249355e+03 -4.26047126e+03 | 1.31138544e+03 4.40249355e+03 -4.26047126e+03 2 1.02212821e+04 -2.77762884e+03 9.57887552e+03 | 1.02212821e+04 -2.77762884e+03 9.57887552e+03 3 -1.38453699e+03 1.65901116e+03 9.54221074e+02 | -1.38453699e+03 1.65901116e+03 9.54221074e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6611.18283791 2^p V(r_1,...,r_N) = 6611.18283791 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.90045224e+03 -2.77880180e+04 -2.32968786e+04 | -4.90045224e+03 -2.77880180e+04 -2.32968786e+04 1 3.58674021e+03 1.49744717e+03 -3.14658724e+03 | 3.58674021e+03 1.49744717e+03 -3.14658724e+03 2 5.72199921e+03 -3.74918122e+03 3.54889138e+03 | 5.72199921e+03 -3.74918122e+03 3.54889138e+03 3 -4.40828718e+03 3.00397520e+04 2.28945744e+04 | -4.40828718e+03 3.00397520e+04 2.28945744e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17448.4315958 2^p V(r_1,...,r_N) = 17448.4315958 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.47554438e+04 -4.46537822e+04 -3.38711820e+04 | -2.47554438e+04 -4.46537822e+04 -3.38711820e+04 1 2.61417781e+04 2.84115531e+04 -3.72984714e+04 | 2.61417781e+04 2.84115531e+04 -3.72984714e+04 2 1.07402003e+04 -2.79138899e+04 4.15438987e+04 | 1.07402003e+04 -2.79138899e+04 4.15438987e+04 3 -1.21265347e+04 4.41561190e+04 2.96257546e+04 | -1.21265347e+04 4.41561190e+04 2.96257546e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1461.63388356 2^p V(r_1,...,r_N) = 1461.63388356 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.81657712e+03 -2.80915827e+03 -3.50883907e+03 | -2.81657712e+03 -2.80915827e+03 -3.50883907e+03 1 1.69960875e+03 2.13105223e+03 -1.32187575e+03 | 1.69960875e+03 2.13105223e+03 -1.32187575e+03 2 2.70853583e+03 -8.28271935e+02 2.29240680e+03 | 2.70853583e+03 -8.28271935e+02 2.29240680e+03 3 -1.59156746e+03 1.50637798e+03 2.53830802e+03 | -1.59156746e+03 1.50637798e+03 2.53830802e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1025.14126832 2^p V(r_1,...,r_N) = 1025.14126832 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.10861196e+03 -4.39266042e+02 -1.06244518e+03 | -1.10861196e+03 -4.39266042e+02 -1.06244518e+03 1 8.57547647e+02 7.78830030e+02 -1.31925115e+03 | 8.57547647e+02 7.78830030e+02 -1.31925115e+03 2 2.55780114e+03 -2.51310624e+03 7.51543898e+01 | 2.55780114e+03 -2.51310624e+03 7.51543898e+01 3 -2.30673683e+03 2.17354225e+03 2.30654194e+03 | -2.30673683e+03 2.17354225e+03 2.30654194e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1368.45308645 2^p V(r_1,...,r_N) = 1368.45308645 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.32620219e+03 -6.90953308e+02 -1.93791048e+03 | -2.32620219e+03 -6.90953308e+02 -1.93791048e+03 1 2.58641194e+03 2.02945183e+03 -2.66535228e+03 | 2.58641194e+03 2.02945183e+03 -2.66535228e+03 2 1.74352784e+03 -2.37982524e+03 2.38950944e+03 | 1.74352784e+03 -2.37982524e+03 2.38950944e+03 3 -2.00373759e+03 1.04132671e+03 2.21375332e+03 | -2.00373759e+03 1.04132671e+03 2.21375332e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 692.028334544 2^p V(r_1,...,r_N) = 692.028334544 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.67023827e+02 -2.86277809e+02 -4.54673467e+02 | -5.67023827e+02 -2.86277809e+02 -4.54673467e+02 1 4.33995209e+02 1.99303097e+03 -1.69836563e+03 | 4.33995209e+02 1.99303097e+03 -1.69836563e+03 2 8.90688262e+02 -2.22363996e+03 1.57037784e+03 | 8.90688262e+02 -2.22363996e+03 1.57037784e+03 3 -7.57659644e+02 5.16886798e+02 5.82661258e+02 | -7.57659644e+02 5.16886798e+02 5.82661258e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -16.228444877 2^p V(r_1,...,r_N) = -16.228444877 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.24003533e+00 7.89699081e+00 6.65683809e+00 | 7.24003533e+00 7.89699081e+00 6.65683809e+00 1 -6.09022553e+00 -7.42189834e+00 7.60611735e+00 | -6.09022553e+00 -7.42189834e+00 7.60611735e+00 2 -7.98776166e+00 6.12733813e+00 -7.56994582e+00 | -7.98776166e+00 6.12733813e+00 -7.56994582e+00 3 6.83795186e+00 -6.60243060e+00 -6.69300961e+00 | 6.83795186e+00 -6.60243060e+00 -6.69300961e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -20.8178360613 2^p V(r_1,...,r_N) = -20.8178360613 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.28502307e+00 6.89843842e+00 6.71414661e+00 | 8.28502307e+00 6.89843842e+00 6.71414661e+00 1 5.33590169e+00 -4.65167095e+00 -1.20887631e+01 | 5.33590169e+00 -4.65167095e+00 -1.20887631e+01 2 -6.96120385e+00 4.50953072e+00 -1.57413594e+00 | -6.96120385e+00 4.50953072e+00 -1.57413594e+00 3 -6.65972090e+00 -6.75629820e+00 6.94875247e+00 | -6.65972090e+00 -6.75629820e+00 6.94875247e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -21.227862695 2^p V(r_1,...,r_N) = -21.227862695 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.31107084e+00 6.84882086e+00 8.65310940e+00 | 8.31107084e+00 6.84882086e+00 8.65310940e+00 1 -7.41644925e+00 -6.60058978e+00 4.48394035e+00 | -7.41644925e+00 -6.60058978e+00 4.48394035e+00 2 -7.34334141e+00 7.41338538e+00 -6.25398903e+00 | -7.34334141e+00 7.41338538e+00 -6.25398903e+00 3 6.44871983e+00 -7.66161645e+00 -6.88306072e+00 | 6.44871983e+00 -7.66161645e+00 -6.88306072e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -19.4017503502 2^p V(r_1,...,r_N) = -19.4017503502 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.55136711e+00 8.31246328e+00 7.11039512e+00 | 7.55136711e+00 8.31246328e+00 7.11039512e+00 1 7.34016148e+00 -6.41732473e+00 -8.46329121e+00 | 7.34016148e+00 -6.41732473e+00 -8.46329121e+00 2 6.92856060e+00 -7.86206310e+00 -6.11420690e+00 | 6.92856060e+00 -7.86206310e+00 -6.11420690e+00 3 -2.18200892e+01 5.96692456e+00 7.46710298e+00 | -2.18200892e+01 5.96692456e+00 7.46710298e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.43820943131 2^p V(r_1,...,r_N) = -9.43820943131 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.03868426e+02 -8.54038309e+01 -3.39277315e+01 | -1.03868426e+02 -8.54038309e+01 -3.39277315e+01 1 1.09689889e+02 8.80841634e+01 -4.90934954e+01 | 1.09689889e+02 8.80841634e+01 -4.90934954e+01 2 2.32304992e+01 -1.38628801e+01 6.48634653e+01 | 2.32304992e+01 -1.38628801e+01 6.48634653e+01 3 -2.90519619e+01 1.11825476e+01 1.81577615e+01 | -2.90519619e+01 1.11825476e+01 1.81577615e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 44.3517233832 2^p V(r_1,...,r_N) = 44.3517233832 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.73163342e+02 -1.86908270e+02 -1.14070796e+02 | -2.73163342e+02 -1.86908270e+02 -1.14070796e+02 1 2.79006374e+02 2.52726725e+02 5.70771039e+00 | 2.79006374e+02 2.52726725e+02 5.70771039e+00 2 1.36237563e+02 -2.93925926e+02 7.83696037e+01 | 1.36237563e+02 -2.93925926e+02 7.83696037e+01 3 -1.42080595e+02 2.28107471e+02 2.99934823e+01 | -1.42080595e+02 2.28107471e+02 2.99934823e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -21.2588533758 2^p V(r_1,...,r_N) = -21.2588533758 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.32692250e-02 -1.33536734e+01 -2.09407431e+01 | 4.32692250e-02 -1.33536734e+01 -2.09407431e+01 1 -3.55311488e+00 -4.39202925e+00 7.59756434e+00 | -3.55311488e+00 -4.39202925e+00 7.59756434e+00 2 -1.68913528e+00 4.13774569e+00 -7.28674740e+00 | -1.68913528e+00 4.13774569e+00 -7.28674740e+00 3 5.19898093e+00 1.36079570e+01 2.06299261e+01 | 5.19898093e+00 1.36079570e+01 2.06299261e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4889.81857886 2^p V(r_1,...,r_N) = 4889.81857886 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.80434285e+02 -1.34292205e+04 -1.16736325e+04 | -6.80434285e+02 -1.34292205e+04 -1.16736325e+04 1 3.80343029e+03 3.31407145e+03 -4.82732903e+03 | 3.80343029e+03 3.31407145e+03 -4.82732903e+03 2 5.91482712e+03 -4.02845847e+03 3.41108579e+03 | 5.91482712e+03 -4.02845847e+03 3.41108579e+03 3 -9.03782313e+03 1.41436075e+04 1.30898758e+04 | -9.03782313e+03 1.41436075e+04 1.30898758e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8975.12729446 2^p V(r_1,...,r_N) = 8975.12729446 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.71445265e+04 2.58645536e+02 -3.03516597e+04 | -2.71445265e+04 2.58645536e+02 -3.03516597e+04 1 3.58910481e+03 3.77429198e+03 -4.10690491e+03 | 3.58910481e+03 3.77429198e+03 -4.10690491e+03 2 3.19872250e+04 -1.48317321e+04 2.75715785e+04 | 3.19872250e+04 -1.48317321e+04 2.75715785e+04 3 -8.43180326e+03 1.07987946e+04 6.88698610e+03 | -8.43180326e+03 1.07987946e+04 6.88698610e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2724.32027414 2^p V(r_1,...,r_N) = 2724.32027414 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.18669430e+03 -3.17983154e+03 -1.58098347e+03 | -3.18669430e+03 -3.17983154e+03 -1.58098347e+03 1 8.17108921e+03 4.31175727e+03 -7.20111692e+03 | 8.17108921e+03 4.31175727e+03 -7.20111692e+03 2 1.19091140e+03 -2.50007303e+03 1.90842807e+03 | 1.19091140e+03 -2.50007303e+03 1.90842807e+03 3 -6.17530630e+03 1.36814730e+03 6.87367232e+03 | -6.17530630e+03 1.36814730e+03 6.87367232e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2056.93393229 2^p V(r_1,...,r_N) = 2056.93393229 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.77378890e+02 -1.29899365e+03 -8.17489174e+02 | -7.77378890e+02 -1.29899365e+03 -8.17489174e+02 1 3.00463294e+03 1.87130880e+03 -4.45057821e+03 | 3.00463294e+03 1.87130880e+03 -4.45057821e+03 2 4.05701462e+03 -3.99857440e+03 2.02394356e+03 | 4.05701462e+03 -3.99857440e+03 2.02394356e+03 3 -6.28426867e+03 3.42625925e+03 3.24412381e+03 | -6.28426867e+03 3.42625925e+03 3.24412381e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5290.35748502 2^p V(r_1,...,r_N) = 5290.35748502 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.14532674e+03 -4.18423025e+03 -4.28441973e+03 | -2.14532674e+03 -4.18423025e+03 -4.28441973e+03 1 6.00523663e+03 1.33194258e+04 -1.28265801e+04 | 6.00523663e+03 1.33194258e+04 -1.28265801e+04 2 5.76701949e+03 -1.41716692e+04 1.13788002e+04 | 5.76701949e+03 -1.41716692e+04 1.13788002e+04 3 -9.62692938e+03 5.03647360e+03 5.73219968e+03 | -9.62692938e+03 5.03647360e+03 5.73219968e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2824.71660786 2^p V(r_1,...,r_N) = 2824.71660786 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.14017598e+03 -3.16821883e+03 -2.15055431e+03 | -4.14017598e+03 -3.16821883e+03 -2.15055431e+03 1 7.05587042e+03 1.55433898e+03 -8.25182724e+03 | 7.05587042e+03 1.55433898e+03 -8.25182724e+03 2 2.92445799e+03 -9.10361520e+02 2.95360299e+03 | 2.92445799e+03 -9.10361520e+02 2.95360299e+03 3 -5.84015243e+03 2.52424138e+03 7.44877856e+03 | -5.84015243e+03 2.52424138e+03 7.44877856e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2008.51863902 2^p V(r_1,...,r_N) = 2008.51863902 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.91081640e+03 -2.43831109e+03 -2.32729380e+03 | -1.91081640e+03 -2.43831109e+03 -2.32729380e+03 1 3.48267738e+03 7.54273078e+02 -2.69488207e+03 | 3.48267738e+03 7.54273078e+02 -2.69488207e+03 2 2.27784968e+03 -3.62227091e+03 1.45231606e+03 | 2.27784968e+03 -3.62227091e+03 1.45231606e+03 3 -3.84971066e+03 5.30630892e+03 3.56985982e+03 | -3.84971066e+03 5.30630892e+03 3.56985982e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.895055854458 2^p V(r_1,...,r_N) = 0.895055854458 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.88229453e+00 -3.24184506e+00 -4.36093172e+00 | -1.88229453e+00 -3.24184506e+00 -4.36093172e+00 1 1.32943030e+00 1.84687664e+00 -1.30296566e+00 | 1.32943030e+00 1.84687664e+00 -1.30296566e+00 2 2.35010775e+00 -1.02719361e+00 2.34438815e+00 | 2.35010775e+00 -1.02719361e+00 2.34438815e+00 3 -1.79724353e+00 2.42216203e+00 3.31950923e+00 | -1.79724353e+00 2.42216203e+00 3.31950923e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.13852935628 2^p V(r_1,...,r_N) = 1.13852935628 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.79598194e+00 -4.29813656e+00 -5.15578786e+00 | -1.79598194e+00 -4.29813656e+00 -5.15578786e+00 1 1.05323415e+00 1.86923247e+00 -1.15058896e+00 | 1.05323415e+00 1.86923247e+00 -1.15058896e+00 2 2.92051132e+00 -1.81933699e+00 1.15246800e+00 | 2.92051132e+00 -1.81933699e+00 1.15246800e+00 3 -2.17776353e+00 4.24824107e+00 5.15390882e+00 | -2.17776353e+00 4.24824107e+00 5.15390882e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10.8979720238 2^p V(r_1,...,r_N) = 10.8979720238 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.31180709e+00 -4.46338333e+01 -4.85802106e+01 | -7.31180709e+00 -4.46338333e+01 -4.85802106e+01 1 4.02189765e-01 1.42904035e+01 -1.37615534e+01 | 4.02189765e-01 1.42904035e+01 -1.37615534e+01 2 7.16173272e+00 -1.41788515e+01 1.33560214e+01 | 7.16173272e+00 -1.41788515e+01 1.33560214e+01 3 -2.52115389e-01 4.45222813e+01 4.89857426e+01 | -2.52115389e-01 4.45222813e+01 4.89857426e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.4068275168 2^p V(r_1,...,r_N) = 4.4068275168 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.26926425e+00 -4.51258968e+00 -9.14528636e+00 | -9.26926425e+00 -4.51258968e+00 -9.14528636e+00 1 5.54421587e+00 1.30591280e+01 -1.31886653e+01 | 5.54421587e+00 1.30591280e+01 -1.31886653e+01 2 7.23849365e+00 -1.21676390e+01 2.06045830e+01 | 7.23849365e+00 -1.21676390e+01 2.06045830e+01 3 -3.51344526e+00 3.62110071e+00 1.72936868e+00 | -3.51344526e+00 3.62110071e+00 1.72936868e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.867146539 2^p V(r_1,...,r_N) = 1.867146539 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.62753850e+00 -2.33204617e+00 -1.10301323e+00 | -1.62753850e+00 -2.33204617e+00 -1.10301323e+00 1 -9.05166630e-01 9.77186121e+00 -9.76900600e+00 | -9.05166630e-01 9.77186121e+00 -9.76900600e+00 2 2.51400571e+00 -8.98338918e+00 9.54825459e+00 | 2.51400571e+00 -8.98338918e+00 9.54825459e+00 3 1.86994257e-02 1.54357415e+00 1.32376464e+00 | 1.86994257e-02 1.54357415e+00 1.32376464e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2.56140819702 2^p V(r_1,...,r_N) = 2.56140819702 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.67426150e+00 -9.50021980e+00 -4.40946654e+00 | -5.67426150e+00 -9.50021980e+00 -4.40946654e+00 1 8.50005505e+00 8.28945768e+00 -4.04913470e+00 | 8.50005505e+00 8.28945768e+00 -4.04913470e+00 2 2.83123477e+00 -2.79407894e+00 2.00976554e+00 | 2.83123477e+00 -2.79407894e+00 2.00976554e+00 3 -5.65702832e+00 4.00484107e+00 6.44883570e+00 | -5.65702832e+00 4.00484107e+00 6.44883570e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3.91674397873 2^p V(r_1,...,r_N) = 3.91674397873 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.62494259e+01 -1.12737111e+01 -5.00477404e+00 | -1.62494259e+01 -1.12737111e+01 -5.00477404e+00 1 1.50553215e+01 1.11414797e+01 -9.34306327e-01 | 1.50553215e+01 1.11414797e+01 -9.34306327e-01 2 6.68921816e+00 -7.89759341e+00 2.56307874e+00 | 6.68921816e+00 -7.89759341e+00 2.56307874e+00 3 -5.49511379e+00 8.02982481e+00 3.37600163e+00 | -5.49511379e+00 8.02982481e+00 3.37600163e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.2883665309 2^p V(r_1,...,r_N) = -2.2883665309 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.20851672e+01 -1.32180949e+01 -7.91224560e+00 | -1.20851672e+01 -1.32180949e+01 -7.91224560e+00 1 6.83653638e+00 2.33152813e+01 -1.34958193e+01 | 6.83653638e+00 2.33152813e+01 -1.34958193e+01 2 1.95294336e+01 -2.05919276e+01 1.68522256e+01 | 1.95294336e+01 -2.05919276e+01 1.68522256e+01 3 -1.42808028e+01 1.04947412e+01 4.55583928e+00 | -1.42808028e+01 1.04947412e+01 4.55583928e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25.1380419967 2^p V(r_1,...,r_N) = 25.1380419967 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.64667557e+01 -3.97161896e+01 -9.04015330e+01 | -8.64667557e+01 -3.97161896e+01 -9.04015330e+01 1 7.18414907e+01 7.65649064e+01 -5.87294730e+01 | 7.18414907e+01 7.65649064e+01 -5.87294730e+01 2 6.93349470e+01 -5.78743038e+01 9.20044683e+01 | 6.93349470e+01 -5.78743038e+01 9.20044683e+01 3 -5.47096820e+01 2.10255870e+01 5.71265376e+01 | -5.47096820e+01 2.10255870e+01 5.71265376e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 252.677191987 2^p V(r_1,...,r_N) = 252.677191987 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.97611224e+02 -2.54745213e+02 -2.52356567e+02 | -1.97611224e+02 -2.54745213e+02 -2.52356567e+02 1 1.12565991e+03 1.90425063e+02 -9.43101105e+02 | 1.12565991e+03 1.90425063e+02 -9.43101105e+02 2 7.80138260e+01 -2.18168377e+02 1.44636923e+02 | 7.80138260e+01 -2.18168377e+02 1.44636923e+02 3 -1.00606251e+03 2.82488526e+02 1.05082075e+03 | -1.00606251e+03 2.82488526e+02 1.05082075e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 169.262969731 2^p V(r_1,...,r_N) = 169.262969731 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.42144672e+02 -2.17110356e+02 -2.03416599e+02 | -2.42144672e+02 -2.17110356e+02 -2.03416599e+02 1 1.86271685e+02 4.14430990e+02 -6.03671008e+02 | 1.86271685e+02 4.14430990e+02 -6.03671008e+02 2 3.33912718e+02 -3.58830606e+02 5.53256397e+02 | 3.33912718e+02 -3.58830606e+02 5.53256397e+02 3 -2.78039731e+02 1.61509972e+02 2.53831210e+02 | -2.78039731e+02 1.61509972e+02 2.53831210e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.472579254374 2^p V(r_1,...,r_N) = 0.472579254374 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.50927725e+01 -1.50720429e+01 -2.80327521e+01 | -2.50927725e+01 -1.50720429e+01 -2.80327521e+01 1 1.07944034e+01 4.93452545e+00 -1.09895732e+01 | 1.07944034e+01 4.93452545e+00 -1.09895732e+01 2 3.51892704e+01 -1.63342087e+01 2.17840979e+01 | 3.51892704e+01 -1.63342087e+01 2.17840979e+01 3 -2.08909013e+01 2.64717262e+01 1.72382274e+01 | -2.08909013e+01 2.64717262e+01 1.72382274e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 21.4024453181 2^p V(r_1,...,r_N) = 21.4024453181 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.95303247e+01 -3.31564761e+01 -3.50001482e+01 | -4.95303247e+01 -3.31564761e+01 -3.50001482e+01 1 1.06398861e+02 4.99112989e+01 -8.94477701e+01 | 1.06398861e+02 4.99112989e+01 -8.94477701e+01 2 3.10738833e+01 -3.64255159e+01 6.39028668e+01 | 3.10738833e+01 -3.64255159e+01 6.39028668e+01 3 -8.79424192e+01 1.96706930e+01 6.05450516e+01 | -8.79424192e+01 1.96706930e+01 6.05450516e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 129.564050771 2^p V(r_1,...,r_N) = 129.564050771 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.93858746e+02 -3.49974380e+02 -6.46731840e+01 | -2.93858746e+02 -3.49974380e+02 -6.46731840e+01 1 2.21028617e+02 5.43501411e+02 -3.71045595e+02 | 2.21028617e+02 5.43501411e+02 -3.71045595e+02 2 1.97537491e+02 -2.79287434e+02 3.94317129e+02 | 1.97537491e+02 -2.79287434e+02 3.94317129e+02 3 -1.24707362e+02 8.57604032e+01 4.14016496e+01 | -1.24707362e+02 8.57604032e+01 4.14016496e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 300.679998591 2^p V(r_1,...,r_N) = 300.679998591 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.72975926e+02 -3.33841764e+02 -4.17400299e+02 | -4.72975926e+02 -3.33841764e+02 -4.17400299e+02 1 3.46325259e+02 6.20635132e+02 -8.30262769e+02 | 3.46325259e+02 6.20635132e+02 -8.30262769e+02 2 3.67140408e+02 -7.42518269e+02 8.38837663e+02 | 3.67140408e+02 -7.42518269e+02 8.38837663e+02 3 -2.40489740e+02 4.55724901e+02 4.08825405e+02 | -2.40489740e+02 4.55724901e+02 4.08825405e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 186.838876741 2^p V(r_1,...,r_N) = 186.838876741 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.82646261e+02 -1.44785548e+02 -1.67595288e+02 | -1.82646261e+02 -1.44785548e+02 -1.67595288e+02 1 5.49540702e+01 4.39819363e+02 -5.08523470e+02 | 5.49540702e+01 4.39819363e+02 -5.08523470e+02 2 4.30765648e+02 -6.24231165e+02 4.31177876e+02 | 4.30765648e+02 -6.24231165e+02 4.31177876e+02 3 -3.03073456e+02 3.29197350e+02 2.44940882e+02 | -3.03073456e+02 3.29197350e+02 2.44940882e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4411.05366452 2^p V(r_1,...,r_N) = 4411.05366452 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.44630375e+03 -6.28622752e+03 -1.90565521e+03 | -7.44630375e+03 -6.28622752e+03 -1.90565521e+03 1 4.17244963e+03 2.00198514e+04 -1.65301666e+04 | 4.17244963e+03 2.00198514e+04 -1.65301666e+04 2 4.66584111e+03 -1.56913520e+04 1.64286608e+04 | 4.66584111e+03 -1.56913520e+04 1.64286608e+04 3 -1.39198699e+03 1.95772812e+03 2.00716104e+03 | -1.39198699e+03 1.95772812e+03 2.00716104e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3538.68299941 2^p V(r_1,...,r_N) = 3538.68299941 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.66325662e+03 -1.68254638e+03 -2.95021066e+03 | -2.66325662e+03 -1.68254638e+03 -2.95021066e+03 1 1.12978281e+04 2.29619469e+03 -1.07954004e+04 | 1.12978281e+04 2.29619469e+03 -1.07954004e+04 2 4.39743079e+03 -7.16197652e+03 2.51678514e+03 | 4.39743079e+03 -7.16197652e+03 2.51678514e+03 3 -1.30320023e+04 6.54832820e+03 1.12288259e+04 | -1.30320023e+04 6.54832820e+03 1.12288259e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8274.87991605 2^p V(r_1,...,r_N) = 8274.87991605 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.35682019e+03 -4.12790722e+04 -3.22764131e+04 | -1.35682019e+03 -4.12790722e+04 -3.22764131e+04 1 2.99011378e+03 1.11694509e+04 -1.27843298e+04 | 2.99011378e+03 1.11694509e+04 -1.27843298e+04 2 -1.64669586e+03 -1.14315415e+04 1.30686624e+04 | -1.64669586e+03 -1.14315415e+04 1.30686624e+04 3 1.34022678e+01 4.15411628e+04 3.19920805e+04 | 1.34022678e+01 4.15411628e+04 3.19920805e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 264.191109069 2^p V(r_1,...,r_N) = 264.191109069 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.71011982e+02 -2.71178075e+02 -1.02735606e+02 | -1.71011982e+02 -2.71178075e+02 -1.02735606e+02 1 6.21646150e+02 4.32655261e+02 -6.42675805e+02 | 6.21646150e+02 4.32655261e+02 -6.42675805e+02 2 5.25967933e+02 -5.20364324e+02 1.53533511e+02 | 5.25967933e+02 -5.20364324e+02 1.53533511e+02 3 -9.76602101e+02 3.58887138e+02 5.91877900e+02 | -9.76602101e+02 3.58887138e+02 5.91877900e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 63.1190259286 2^p V(r_1,...,r_N) = 63.1190259286 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.72072796e+02 -5.35751097e+01 -1.57190573e+02 | -1.72072796e+02 -5.35751097e+01 -1.57190573e+02 1 7.14477950e+01 1.76676481e+02 -1.29393619e+02 | 7.14477950e+01 1.76676481e+02 -1.29393619e+02 2 1.41086569e+02 -1.87753378e+02 2.30131219e+02 | 1.41086569e+02 -1.87753378e+02 2.30131219e+02 3 -4.04615676e+01 6.46520070e+01 5.64529735e+01 | -4.04615676e+01 6.46520070e+01 5.64529735e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 35788.9082648 2^p V(r_1,...,r_N) = 35788.9082648 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.32240576e+04 -3.93118495e+04 -9.31122783e+04 | -7.32240576e+04 -3.93118495e+04 -9.31122783e+04 1 1.96569752e+04 2.07191248e+04 -1.29856125e+04 | 1.96569752e+04 2.07191248e+04 -1.29856125e+04 2 8.58026241e+04 -3.44576255e+04 6.83306196e+04 | 8.58026241e+04 -3.44576255e+04 6.83306196e+04 3 -3.22355417e+04 5.30503502e+04 3.77672712e+04 | -3.22355417e+04 5.30503502e+04 3.77672712e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 129357.765592 2^p V(r_1,...,r_N) = 129357.765592 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.14146149e+05 -3.56688169e+05 -7.38391713e+04 | -3.14146149e+05 -3.56688169e+05 -7.38391713e+04 1 2.86173065e+05 4.31467182e+05 -1.26222224e+05 | 2.86173065e+05 4.31467182e+05 -1.26222224e+05 2 1.41411076e+05 -1.63946735e+05 1.40507575e+05 | 1.41411076e+05 -1.63946735e+05 1.40507575e+05 3 -1.13437992e+05 8.91677216e+04 5.95538200e+04 | -1.13437992e+05 8.91677216e+04 5.95538200e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 113785.58692 2^p V(r_1,...,r_N) = 113785.58692 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.17118601e+05 -2.58184565e+05 -1.82656161e+05 | -1.17118601e+05 -2.58184565e+05 -1.82656161e+05 1 1.67141876e+05 1.21392766e+05 -7.20313649e+04 | 1.67141876e+05 1.21392766e+05 -7.20313649e+04 2 1.65280818e+05 -1.36903998e+05 8.48224207e+04 | 1.65280818e+05 -1.36903998e+05 8.48224207e+04 3 -2.15304093e+05 2.73695797e+05 1.69865105e+05 | -2.15304093e+05 2.73695797e+05 1.69865105e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 37275.2397535 2^p V(r_1,...,r_N) = 37275.2397535 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.95223983e+04 -6.15124411e+04 -4.43881733e+04 | -3.95223983e+04 -6.15124411e+04 -4.43881733e+04 1 5.93443329e+04 2.74035875e+04 -5.17347639e+04 | 5.93443329e+04 2.74035875e+04 -5.17347639e+04 2 3.66146576e+04 -4.02171172e+04 1.78741233e+04 | 3.66146576e+04 -4.02171172e+04 1.78741233e+04 3 -5.64365922e+04 7.43259707e+04 7.82488139e+04 | -5.64365922e+04 7.43259707e+04 7.82488139e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 172367.56741 2^p V(r_1,...,r_N) = 172367.56741 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.00586018e+05 -8.76907090e+04 -8.33861788e+04 | -1.00586018e+05 -8.76907090e+04 -8.33861788e+04 1 4.83690446e+05 2.85301333e+05 -5.19080239e+05 | 4.83690446e+05 2.85301333e+05 -5.19080239e+05 2 8.79041552e+04 -3.01994531e+05 2.46262632e+05 | 8.79041552e+04 -3.01994531e+05 2.46262632e+05 3 -4.71008582e+05 1.04383907e+05 3.56203786e+05 | -4.71008582e+05 1.04383907e+05 3.56203786e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 29040.3592278 2^p V(r_1,...,r_N) = 29040.3592278 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.18169462e+04 -4.04739468e+04 -4.82517668e+04 | -5.18169462e+04 -4.04739468e+04 -4.82517668e+04 1 3.54184243e+04 2.93258869e+04 -1.54471517e+04 | 3.54184243e+04 2.93258869e+04 -1.54471517e+04 2 4.16548715e+04 -4.11673646e+04 2.27491050e+04 | 4.16548715e+04 -4.11673646e+04 2.27491050e+04 3 -2.52563496e+04 5.23154245e+04 4.09498135e+04 | -2.52563496e+04 5.23154245e+04 4.09498135e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 76777.4992093 2^p V(r_1,...,r_N) = 76777.4992093 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.30173398e+05 -4.35027527e+04 -2.20278257e+05 | -2.30173398e+05 -4.35027527e+04 -2.20278257e+05 1 2.85149022e+04 1.77987596e+04 -3.22228376e+04 | 2.85149022e+04 1.77987596e+04 -3.22228376e+04 2 2.49859939e+05 -8.32826837e+04 1.82328132e+05 | 2.49859939e+05 -8.32826837e+04 1.82328132e+05 3 -4.82014431e+04 1.08986677e+05 7.01729631e+04 | -4.82014431e+04 1.08986677e+05 7.01729631e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 52.1383872139 2^p V(r_1,...,r_N) = 52.1383872139 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.06976305e+02 -1.22003709e+02 -7.37173921e+01 | -1.06976305e+02 -1.22003709e+02 -7.37173921e+01 1 9.09672551e+01 8.58346033e+01 -3.49488481e+01 | 9.09672551e+01 8.58346033e+01 -3.49488481e+01 2 2.03597871e+02 -1.87216086e+02 5.36169886e+01 | 2.03597871e+02 -1.87216086e+02 5.36169886e+01 3 -1.87588821e+02 2.23385192e+02 5.50492516e+01 | -1.87588821e+02 2.23385192e+02 5.50492516e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1309.94940963 2^p V(r_1,...,r_N) = 1309.94940963 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.14675990e+03 -7.24612176e+03 -2.11116993e+02 | -7.14675990e+03 -7.24612176e+03 -2.11116993e+02 1 7.19237521e+03 7.14925008e+03 -2.08674342e+02 | 7.19237521e+03 7.14925008e+03 -2.08674342e+02 2 1.35460803e+02 -1.07966046e+02 1.03329411e+02 | 1.35460803e+02 -1.07966046e+02 1.03329411e+02 3 -1.81076118e+02 2.04837728e+02 3.16461924e+02 | -1.81076118e+02 2.04837728e+02 3.16461924e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 100.181973808 2^p V(r_1,...,r_N) = 100.181973808 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.19454468e+02 -8.37204947e+01 -4.28423646e+01 | -1.19454468e+02 -8.37204947e+01 -4.28423646e+01 1 7.11305674e+01 4.76245637e+02 -4.44597722e+02 | 7.11305674e+01 4.76245637e+02 -4.44597722e+02 2 1.27174441e+02 -4.23506563e+02 4.02079006e+02 | 1.27174441e+02 -4.23506563e+02 4.02079006e+02 3 -7.88505406e+01 3.09814208e+01 8.53610800e+01 | -7.88505406e+01 3.09814208e+01 8.53610800e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 120.235894699 2^p V(r_1,...,r_N) = 120.235894699 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.15157053e+02 -1.93126105e+02 -4.19604712e+02 | -2.15157053e+02 -1.93126105e+02 -4.19604712e+02 1 9.31125630e+01 2.09559962e+02 -1.06427740e+02 | 9.31125630e+01 2.09559962e+02 -1.06427740e+02 2 3.34437649e+02 -2.45888523e+02 3.01389697e+02 | 3.34437649e+02 -2.45888523e+02 3.01389697e+02 3 -2.12393159e+02 2.29454666e+02 2.24642755e+02 | -2.12393159e+02 2.29454666e+02 2.24642755e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 163.954481397 2^p V(r_1,...,r_N) = 163.954481397 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.03450754e+01 -5.94591568e+02 -6.97042506e+02 | 5.03450754e+01 -5.94591568e+02 -6.97042506e+02 1 9.90756081e+01 1.45518040e+02 -1.18215211e+02 | 9.90756081e+01 1.45518040e+02 -1.18215211e+02 2 1.67851420e+02 -1.59894521e+02 1.40727287e+02 | 1.67851420e+02 -1.59894521e+02 1.40727287e+02 3 -3.17272103e+02 6.08968048e+02 6.74530430e+02 | -3.17272103e+02 6.08968048e+02 6.74530430e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 235.265130108 2^p V(r_1,...,r_N) = 235.265130108 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.88965087e+02 -2.79300526e+02 -5.35294596e+02 | -7.88965087e+02 -2.79300526e+02 -5.35294596e+02 1 3.57949735e+02 6.04130770e+02 -3.65174685e+02 | 3.57949735e+02 6.04130770e+02 -3.65174685e+02 2 5.69473631e+02 -4.62505903e+02 6.85709566e+02 | 5.69473631e+02 -4.62505903e+02 6.85709566e+02 3 -1.38458279e+02 1.37675659e+02 2.14759715e+02 | -1.38458279e+02 1.37675659e+02 2.14759715e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 778.418142104 2^p V(r_1,...,r_N) = 778.418142104 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.41979953e+03 -2.29897089e+03 -2.32753808e+03 | -1.41979953e+03 -2.29897089e+03 -2.32753808e+03 1 8.71709532e+02 1.21717948e+03 -1.08879517e+03 | 8.71709532e+02 1.21717948e+03 -1.08879517e+03 2 5.92930835e+02 -1.11947469e+03 1.15792685e+03 | 5.92930835e+02 -1.11947469e+03 1.15792685e+03 3 -4.48408359e+01 2.20126610e+03 2.25840640e+03 | -4.48408359e+01 2.20126610e+03 2.25840640e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2540.35886915 2^p V(r_1,...,r_N) = 2540.35886915 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.34496664e+03 -3.77132565e+02 -1.29964338e+03 | -1.34496664e+03 -3.77132565e+02 -1.29964338e+03 1 4.40069915e+03 6.36449630e+03 -8.01990060e+03 | 4.40069915e+03 6.36449630e+03 -8.01990060e+03 2 1.13119608e+03 -9.01914080e+03 6.55191943e+03 | 1.13119608e+03 -9.01914080e+03 6.55191943e+03 3 -4.18692859e+03 3.03177706e+03 2.76762456e+03 | -4.18692859e+03 3.03177706e+03 2.76762456e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12070.7471021 2^p V(r_1,...,r_N) = 12070.7471021 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.05959655e+04 -2.38364121e+04 -3.03036238e+04 | -5.05959655e+04 -2.38364121e+04 -3.03036238e+04 1 2.78160606e+04 2.76160600e+04 -1.08525773e+04 | 2.78160606e+04 2.76160600e+04 -1.08525773e+04 2 2.47629673e+04 -7.74800845e+03 3.91866692e+04 | 2.47629673e+04 -7.74800845e+03 3.91866692e+04 3 -1.98306248e+03 3.96836063e+03 1.96953194e+03 | -1.98306248e+03 3.96836063e+03 1.96953194e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3483.29118294 2^p V(r_1,...,r_N) = 3483.29118294 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.26247294e+03 -1.36041675e+03 -1.04536574e+04 | -9.26247294e+03 -1.36041675e+03 -1.04536574e+04 1 6.28723626e+03 1.40935355e+03 -5.63165319e+03 | 6.28723626e+03 1.40935355e+03 -5.63165319e+03 2 8.24339976e+03 -2.11288250e+03 1.05904120e+04 | 8.24339976e+03 -2.11288250e+03 1.05904120e+04 3 -5.26816308e+03 2.06394571e+03 5.49489859e+03 | -5.26816308e+03 2.06394571e+03 5.49489859e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 900.174177328 2^p V(r_1,...,r_N) = 900.174177328 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.87383809e+02 -6.70197097e+02 -8.35825101e+02 | -6.87383809e+02 -6.70197097e+02 -8.35825101e+02 1 2.09294176e+03 2.92717457e+02 -1.97033516e+03 | 2.09294176e+03 2.92717457e+02 -1.97033516e+03 2 1.27570651e+03 -1.50210023e+03 1.47456746e+03 | 1.27570651e+03 -1.50210023e+03 1.47456746e+03 3 -2.68126446e+03 1.87957987e+03 1.33159280e+03 | -2.68126446e+03 1.87957987e+03 1.33159280e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3498.68005031 2^p V(r_1,...,r_N) = 3498.68005031 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.22474943e+03 -4.93383403e+03 -5.04227183e+03 | -4.22474943e+03 -4.93383403e+03 -5.04227183e+03 1 7.50759721e+03 3.89039192e+03 -8.80150129e+03 | 7.50759721e+03 3.89039192e+03 -8.80150129e+03 2 3.78972090e+03 -3.41179443e+03 1.79681398e+03 | 3.78972090e+03 -3.41179443e+03 1.79681398e+03 3 -7.07256868e+03 4.45523654e+03 1.20469591e+04 | -7.07256868e+03 4.45523654e+03 1.20469591e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5652.21370605 2^p V(r_1,...,r_N) = 5652.21370605 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.42975755e+03 -8.07360272e+03 -7.47174184e+03 | -8.42975755e+03 -8.07360272e+03 -7.47174184e+03 1 4.18760703e+03 1.90124738e+04 -1.45095581e+04 | 4.18760703e+03 1.90124738e+04 -1.45095581e+04 2 6.82995326e+03 -1.51657323e+04 1.72225097e+04 | 6.82995326e+03 -1.51657323e+04 1.72225097e+04 3 -2.58780275e+03 4.22686122e+03 4.75879017e+03 | -2.58780275e+03 4.22686122e+03 4.75879017e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 640.71312831 2^p V(r_1,...,r_N) = 640.71312831 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.90315681e+02 -3.12569274e+02 -2.77272352e+02 | -1.90315681e+02 -3.12569274e+02 -2.77272352e+02 1 1.11738494e+03 1.43194612e+03 -2.28346223e+03 | 1.11738494e+03 1.43194612e+03 -2.28346223e+03 2 3.71873516e+02 -1.77205487e+03 1.63009267e+03 | 3.71873516e+02 -1.77205487e+03 1.63009267e+03 3 -1.29894278e+03 6.52678023e+02 9.30641914e+02 | -1.29894278e+03 6.52678023e+02 9.30641914e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3722.45459633 2^p V(r_1,...,r_N) = 3722.45459633 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.54869987e+03 -1.27647267e+04 -9.98463758e+03 | -3.54869987e+03 -1.27647267e+04 -9.98463758e+03 1 8.22711646e+03 5.47614181e+03 -4.14006759e+03 | 8.22711646e+03 5.47614181e+03 -4.14006759e+03 2 3.68313640e+03 -3.55483386e+03 2.09135229e+03 | 3.68313640e+03 -3.55483386e+03 2.09135229e+03 3 -8.36155299e+03 1.08434188e+04 1.20333529e+04 | -8.36155299e+03 1.08434188e+04 1.20333529e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1412.90133065 2^p V(r_1,...,r_N) = 1412.90133065 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.44834449e+02 -1.72295959e+03 -1.33543151e+03 | -7.44834449e+02 -1.72295959e+03 -1.33543151e+03 1 2.26646899e+01 5.31529603e+03 -6.17854556e+03 | 2.26646899e+01 5.31529603e+03 -6.17854556e+03 2 1.27719274e+03 -5.39473345e+03 5.68589135e+03 | 1.27719274e+03 -5.39473345e+03 5.68589135e+03 3 -5.55022980e+02 1.80239701e+03 1.82808571e+03 | -5.55022980e+02 1.80239701e+03 1.82808571e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 359.791651976 2^p V(r_1,...,r_N) = 359.791651976 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.95445074e+01 -1.50086548e+03 -1.29997814e+03 | -4.95445074e+01 -1.50086548e+03 -1.29997814e+03 1 3.34760601e+02 4.73710819e+02 -3.08464708e+02 | 3.34760601e+02 4.73710819e+02 -3.08464708e+02 2 3.30261992e+02 -2.59205451e+02 3.72912306e+02 | 3.30261992e+02 -2.59205451e+02 3.72912306e+02 3 -6.15478086e+02 1.28636012e+03 1.23553054e+03 | -6.15478086e+02 1.28636012e+03 1.23553054e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 95.6929614057 2^p V(r_1,...,r_N) = 95.6929614057 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.36721460e+02 -3.52588992e+02 -2.84382444e+02 | -1.36721460e+02 -3.52588992e+02 -2.84382444e+02 1 1.44752777e+02 5.18480476e+01 -1.74443710e+02 | 1.44752777e+02 5.18480476e+01 -1.74443710e+02 2 1.63958634e+02 -1.04622325e+02 4.58863510e+01 | 1.63958634e+02 -1.04622325e+02 4.58863510e+01 3 -1.71989951e+02 4.05363269e+02 4.12939803e+02 | -1.71989951e+02 4.05363269e+02 4.12939803e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 62.6297546828 2^p V(r_1,...,r_N) = 62.6297546828 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.45194170e+02 -1.94020403e+02 -1.19471201e+02 | -1.45194170e+02 -1.94020403e+02 -1.19471201e+02 1 2.37458062e+02 2.03953686e+02 -2.03241986e+02 | 2.37458062e+02 2.03953686e+02 -2.03241986e+02 2 5.75589441e+01 -1.03583811e+02 6.77403235e+01 | 5.75589441e+01 -1.03583811e+02 6.77403235e+01 3 -1.49822836e+02 9.36505285e+01 2.54972864e+02 | -1.49822836e+02 9.36505285e+01 2.54972864e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 870.372318701 2^p V(r_1,...,r_N) = 870.372318701 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.77603952e+02 -2.03313716e+03 -1.91963308e+03 | -9.77603952e+02 -2.03313716e+03 -1.91963308e+03 1 7.40776147e+02 9.82037003e+02 -1.41258794e+03 | 7.40776147e+02 9.82037003e+02 -1.41258794e+03 2 1.64020968e+03 -1.78935288e+03 1.49774964e+03 | 1.64020968e+03 -1.78935288e+03 1.49774964e+03 3 -1.40338188e+03 2.84045303e+03 1.83447137e+03 | -1.40338188e+03 2.84045303e+03 1.83447137e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.824481560961 2^p V(r_1,...,r_N) = -0.824481560961 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.51954425e+01 -1.12692916e+01 -2.53206260e+01 | -2.51954425e+01 -1.12692916e+01 -2.53206260e+01 1 6.12209274e+01 4.09058613e+01 -6.84322825e+01 | 6.12209274e+01 4.09058613e+01 -6.84322825e+01 2 2.07310565e+01 -4.19710751e+01 4.23397609e+01 | 2.07310565e+01 -4.19710751e+01 4.23397609e+01 3 -5.67565413e+01 1.23345054e+01 5.14131475e+01 | -5.67565413e+01 1.23345054e+01 5.14131475e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 53407.6498153 2^p V(r_1,...,r_N) = 53407.6498153 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.28276288e+04 -5.67352878e+04 -5.72671209e+04 | -7.28276288e+04 -5.67352878e+04 -5.72671209e+04 1 4.53348789e+04 4.96872870e+04 -3.18770776e+04 | 4.53348789e+04 4.96872870e+04 -3.18770776e+04 2 1.87535257e+05 -1.63356762e+05 7.60793236e+04 | 1.87535257e+05 -1.63356762e+05 7.60793236e+04 3 -1.60042508e+05 1.70404763e+05 1.30648749e+04 | -1.60042508e+05 1.70404763e+05 1.30648749e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7184.13833753 2^p V(r_1,...,r_N) = 7184.13833753 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.38823324e+04 -1.42060962e+04 -1.53912615e+04 | -1.38823324e+04 -1.42060962e+04 -1.53912615e+04 1 7.49246358e+03 9.15843070e+03 -5.40668384e+03 | 7.49246358e+03 9.15843070e+03 -5.40668384e+03 2 1.50996921e+04 -2.90631997e+03 1.54208319e+04 | 1.50996921e+04 -2.90631997e+03 1.54208319e+04 3 -8.70982337e+03 7.95398549e+03 5.37711344e+03 | -8.70982337e+03 7.95398549e+03 5.37711344e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11795.6718183 2^p V(r_1,...,r_N) = 11795.6718183 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.30289828e+04 -1.89167403e+04 -1.67075446e+04 | -3.30289828e+04 -1.89167403e+04 -1.67075446e+04 1 2.74719829e+04 1.73683925e+04 -1.67538939e+04 | 2.74719829e+04 1.73683925e+04 -1.67538939e+04 2 1.62942222e+04 -8.10604362e+03 1.51047515e+04 | 1.62942222e+04 -8.10604362e+03 1.51047515e+04 3 -1.07372223e+04 9.65439147e+03 1.83566871e+04 | -1.07372223e+04 9.65439147e+03 1.83566871e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 123847.890577 2^p V(r_1,...,r_N) = 123847.890577 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.83038312e+05 -3.97268227e+05 -1.86352165e+05 | -2.83038312e+05 -3.97268227e+05 -1.86352165e+05 1 3.25196249e+05 5.66986333e+05 -1.49833860e+05 | 3.25196249e+05 5.66986333e+05 -1.49833860e+05 2 4.45821796e+04 -2.08669619e+05 2.82021453e+05 | 4.45821796e+04 -2.08669619e+05 2.82021453e+05 3 -8.67401174e+04 3.89515135e+04 5.41645716e+04 | -8.67401174e+04 3.89515135e+04 5.41645716e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8326.6129786 2^p V(r_1,...,r_N) = 8326.6129786 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.71631361e+04 -1.66048926e+04 -1.69537498e+04 | -1.71631361e+04 -1.66048926e+04 -1.69537498e+04 1 1.13738906e+04 6.47166176e+03 -1.03157039e+04 | 1.13738906e+04 6.47166176e+03 -1.03157039e+04 2 9.53676150e+03 -6.12253572e+03 6.88280803e+03 | 9.53676150e+03 -6.12253572e+03 6.88280803e+03 3 -3.74751594e+03 1.62557666e+04 2.03866457e+04 | -3.74751594e+03 1.62557666e+04 2.03866457e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10415.7898234 2^p V(r_1,...,r_N) = 10415.7898234 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.44443497e+03 -6.01107104e+03 -7.88975499e+03 | -7.44443497e+03 -6.01107104e+03 -7.88975499e+03 1 1.76761360e+04 1.39671801e+04 -1.54802306e+04 | 1.76761360e+04 1.39671801e+04 -1.54802306e+04 2 1.95312790e+04 -2.41488985e+04 3.90752293e+03 | 1.95312790e+04 -2.41488985e+04 3.90752293e+03 3 -2.97629801e+04 1.61927894e+04 1.94624626e+04 | -2.97629801e+04 1.61927894e+04 1.94624626e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 130256.183899 2^p V(r_1,...,r_N) = 130256.183899 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.12154161e+05 -3.39234161e+05 -1.22308079e+05 | -2.12154161e+05 -3.39234161e+05 -1.22308079e+05 1 2.13116388e+05 3.76074868e+05 -7.27329698e+04 | 2.13116388e+05 3.76074868e+05 -7.27329698e+04 2 3.47945260e+05 -2.74207144e+05 2.37201427e+04 | 3.47945260e+05 -2.74207144e+05 2.37201427e+04 3 -3.48907487e+05 2.37366437e+05 1.71320906e+05 | -3.48907487e+05 2.37366437e+05 1.71320906e+05 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5159.4077943 2^p V(r_1,...,r_N) = 5159.4077943 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.69786330e+03 -2.51708109e+03 -2.57602032e+03 | -4.69786330e+03 -2.51708109e+03 -2.57602032e+03 1 9.48278022e+03 6.05551589e+03 -1.65219948e+04 | 9.48278022e+03 6.05551589e+03 -1.65219948e+04 2 4.68220883e+03 -7.89605932e+03 7.32874565e+03 | 4.68220883e+03 -7.89605932e+03 7.32874565e+03 3 -9.46712576e+03 4.35762452e+03 1.17692694e+04 | -9.46712576e+03 4.35762452e+03 1.17692694e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 51637.3200837 2^p V(r_1,...,r_N) = 51637.3200837 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.31471478e+05 -9.85733726e+04 -1.93955299e+05 | -2.31471478e+05 -9.85733726e+04 -1.93955299e+05 1 1.88397434e+04 2.91559206e+04 -3.94865725e+04 | 1.88397434e+04 2.91559206e+04 -3.94865725e+04 2 2.36653372e+05 5.54188739e+04 2.15778516e+05 | 2.36653372e+05 5.54188739e+04 2.15778516e+05 3 -2.40216375e+04 1.39985780e+04 1.76633556e+04 | -2.40216375e+04 1.39985780e+04 1.76633556e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12940.5137699 2^p V(r_1,...,r_N) = 12940.5137699 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.10278170e+04 -2.62968694e+04 -2.39139513e+04 | -1.10278170e+04 -2.62968694e+04 -2.39139513e+04 1 1.01296986e+04 2.41481338e+04 -2.19331528e+04 | 1.01296986e+04 2.41481338e+04 -2.19331528e+04 2 1.39646374e+04 -1.99368688e+04 2.36144296e+04 | 1.39646374e+04 -1.99368688e+04 2.36144296e+04 3 -1.30665191e+04 2.20856044e+04 2.22326745e+04 | -1.30665191e+04 2.20856044e+04 2.22326745e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1342.99717158 2^p V(r_1,...,r_N) = 1342.99717158 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.41114234e+03 -2.16239798e+03 -1.31065210e+03 | -1.41114234e+03 -2.16239798e+03 -1.31065210e+03 1 3.09273122e+03 1.89017507e+03 -1.86662047e+03 | 3.09273122e+03 1.89017507e+03 -1.86662047e+03 2 1.01679258e+03 -1.03513462e+03 6.68096107e+02 | 1.01679258e+03 -1.03513462e+03 6.68096107e+02 3 -2.69838146e+03 1.30735752e+03 2.50917646e+03 | -2.69838146e+03 1.30735752e+03 2.50917646e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 23678.4973519 2^p V(r_1,...,r_N) = 23678.4973519 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.46212501e+04 -2.31730652e+04 -1.07997841e+05 | -7.46212501e+04 -2.31730652e+04 -1.07997841e+05 1 7.66188024e+03 7.60895808e+03 -6.42018680e+03 | 7.66188024e+03 7.60895808e+03 -6.42018680e+03 2 8.19271845e+04 -5.87918277e+03 9.65145200e+04 | 8.19271845e+04 -5.87918277e+03 9.65145200e+04 3 -1.49678146e+04 2.14432899e+04 1.79035076e+04 | -1.49678146e+04 2.14432899e+04 1.79035076e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 39787.3799658 2^p V(r_1,...,r_N) = 39787.3799658 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.46828434e+04 -5.85032200e+04 -3.86363919e+04 | -6.46828434e+04 -5.85032200e+04 -3.86363919e+04 1 4.59049675e+04 2.20746974e+04 -2.54015193e+04 | 4.59049675e+04 2.20746974e+04 -2.54015193e+04 2 1.07903958e+05 -1.14425054e+05 1.96112929e+04 | 1.07903958e+05 -1.14425054e+05 1.96112929e+04 3 -8.91260825e+04 1.50853577e+05 4.44266184e+04 | -8.91260825e+04 1.50853577e+05 4.44266184e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1887.63028768 2^p V(r_1,...,r_N) = 1887.63028768 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.45112826e+03 -2.12092720e+03 -1.37931887e+03 | -1.45112826e+03 -2.12092720e+03 -1.37931887e+03 1 4.10269956e+03 3.55254567e+03 -3.87979197e+03 | 4.10269956e+03 3.55254567e+03 -3.87979197e+03 2 1.02788762e+03 -2.46293002e+03 2.23752811e+03 | 1.02788762e+03 -2.46293002e+03 2.23752811e+03 3 -3.67945893e+03 1.03131154e+03 3.02158272e+03 | -3.67945893e+03 1.03131154e+03 3.02158272e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1061.45256685 2^p V(r_1,...,r_N) = 1061.45256685 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.17028974e+02 -4.93976205e+02 -6.94467062e+02 | -5.17028974e+02 -4.93976205e+02 -6.94467062e+02 1 1.00589239e+03 8.74667458e+02 -1.04595461e+03 | 1.00589239e+03 8.74667458e+02 -1.04595461e+03 2 3.10903222e+03 -3.29681849e+03 8.38192966e+02 | 3.10903222e+03 -3.29681849e+03 8.38192966e+02 3 -3.59789563e+03 2.91612724e+03 9.02228711e+02 | -3.59789563e+03 2.91612724e+03 9.02228711e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 988.27619229 2^p V(r_1,...,r_N) = 988.27619229 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.36998095e+03 -6.96709751e+02 -9.64199175e+02 | -1.36998095e+03 -6.96709751e+02 -9.64199175e+02 1 9.25712748e+02 1.67205319e+03 -2.04959161e+03 | 9.25712748e+02 1.67205319e+03 -2.04959161e+03 2 1.74446929e+03 -2.38088112e+03 2.40998868e+03 | 1.74446929e+03 -2.38088112e+03 2.40998868e+03 3 -1.30020109e+03 1.40553768e+03 6.03802102e+02 | -1.30020109e+03 1.40553768e+03 6.03802102e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1703.2455669 2^p V(r_1,...,r_N) = 1703.2455669 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.71381834e+02 -1.71368365e+03 -1.36643841e+03 | -8.71381834e+02 -1.71368365e+03 -1.36643841e+03 1 1.11754023e+03 7.42963016e+02 -1.41206043e+03 | 1.11754023e+03 7.42963016e+02 -1.41206043e+03 2 5.35494883e+03 -4.93905070e+03 1.08669948e+03 | 5.35494883e+03 -4.93905070e+03 1.08669948e+03 3 -5.60110723e+03 5.90977133e+03 1.69179936e+03 | -5.60110723e+03 5.90977133e+03 1.69179936e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 394.106566443 2^p V(r_1,...,r_N) = 394.106566443 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.07057159e+02 -7.22505903e+02 -5.03083574e+02 | -9.07057159e+02 -7.22505903e+02 -5.03083574e+02 1 1.04777244e+03 1.13679930e+03 -3.21230392e+02 | 1.04777244e+03 1.13679930e+03 -3.21230392e+02 2 1.99766324e+02 -5.41304870e+02 3.78597397e+02 | 1.99766324e+02 -5.41304870e+02 3.78597397e+02 3 -3.40481602e+02 1.27011473e+02 4.45716569e+02 | -3.40481602e+02 1.27011473e+02 4.45716569e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1007.4151351 2^p V(r_1,...,r_N) = 1007.4151351 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.38260313e+03 -2.79903608e+03 -3.04325203e+03 | -1.38260313e+03 -2.79903608e+03 -3.04325203e+03 1 8.68220220e+02 8.69761902e+02 -4.80363762e+02 | 8.68220220e+02 8.69761902e+02 -4.80363762e+02 2 1.37882208e+03 -4.82552983e+02 1.24610983e+03 | 1.37882208e+03 -4.82552983e+02 1.24610983e+03 3 -8.64439170e+02 2.41182716e+03 2.27750597e+03 | -8.64439170e+02 2.41182716e+03 2.27750597e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7068.0373818 2^p V(r_1,...,r_N) = 7068.0373818 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.14267674e+04 -7.71189267e+03 -1.90242920e+04 | -2.14267674e+04 -7.71189267e+03 -1.90242920e+04 1 8.11815490e+03 8.57394440e+03 -5.84076634e+03 | 8.11815490e+03 8.57394440e+03 -5.84076634e+03 2 2.09605960e+04 -9.63919091e+03 1.90099818e+04 | 2.09605960e+04 -9.63919091e+03 1.90099818e+04 3 -7.65198352e+03 8.77713918e+03 5.85507650e+03 | -7.65198352e+03 8.77713918e+03 5.85507650e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 37360.6761292 2^p V(r_1,...,r_N) = 37360.6761292 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.36197568e+05 -1.27451943e+05 -4.21155263e+04 | -1.36197568e+05 -1.27451943e+05 -4.21155263e+04 1 1.36743339e+05 1.29205901e+05 2.80760714e+03 | 1.36743339e+05 1.29205901e+05 2.80760714e+03 2 6.57324361e+04 -6.67381141e+04 1.48289751e+04 | 6.57324361e+04 -6.67381141e+04 1.48289751e+04 3 -6.62782070e+04 6.49841566e+04 2.44789441e+04 | -6.62782070e+04 6.49841566e+04 2.44789441e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3907.85360325 2^p V(r_1,...,r_N) = 3907.85360325 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.23991252e+03 -5.79585157e+03 -6.80620144e+03 | -2.23991252e+03 -5.79585157e+03 -6.80620144e+03 1 2.60886576e+03 2.48982776e+03 -3.15763755e+03 | 2.60886576e+03 2.48982776e+03 -3.15763755e+03 2 7.15318236e+03 -6.68901991e+03 4.03858194e+03 | 7.15318236e+03 -6.68901991e+03 4.03858194e+03 3 -7.52213560e+03 9.99504371e+03 5.92525705e+03 | -7.52213560e+03 9.99504371e+03 5.92525705e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1251.82534015 2^p V(r_1,...,r_N) = 1251.82534015 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.60480491e+03 -2.03023285e+03 -2.92584315e+03 | -1.60480491e+03 -2.03023285e+03 -2.92584315e+03 1 1.31010564e+03 1.14607849e+03 -3.96666940e+02 | 1.31010564e+03 1.14607849e+03 -3.96666940e+02 2 1.69370886e+03 -1.08105853e+03 1.96157071e+03 | 1.69370886e+03 -1.08105853e+03 1.96157071e+03 3 -1.39900959e+03 1.96521289e+03 1.36093937e+03 | -1.39900959e+03 1.96521289e+03 1.36093937e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16300.8507287 2^p V(r_1,...,r_N) = 16300.8507287 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.37763378e+04 -4.95076327e+03 -4.03450984e+04 | -4.37763378e+04 -4.95076327e+03 -4.03450984e+04 1 2.99665120e+04 1.52594277e+04 -2.21194619e+04 | 2.99665120e+04 1.52594277e+04 -2.21194619e+04 2 3.70548599e+04 -1.63041711e+04 4.31447803e+04 | 3.70548599e+04 -1.63041711e+04 4.31447803e+04 3 -2.32450342e+04 5.99550671e+03 1.93197800e+04 | -2.32450342e+04 5.99550671e+03 1.93197800e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6166.93456198 2^p V(r_1,...,r_N) = 6166.93456198 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.42395552e+03 -2.82696264e+03 -1.57765831e+03 | -3.42395552e+03 -2.82696264e+03 -1.57765831e+03 1 7.13257068e+03 1.12842331e+04 -1.79041185e+04 | 7.13257068e+03 1.12842331e+04 -1.79041185e+04 2 7.59379803e+03 -1.55709302e+04 9.52258561e+03 | 7.59379803e+03 -1.55709302e+04 9.52258561e+03 3 -1.13024132e+04 7.11365974e+03 9.95919120e+03 | -1.13024132e+04 7.11365974e+03 9.95919120e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4447.8340518 2^p V(r_1,...,r_N) = 4447.8340518 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.33569224e+04 -5.96244540e+03 -8.32454950e+03 | -1.33569224e+04 -5.96244540e+03 -8.32454950e+03 1 5.43765071e+03 3.86446957e+03 -4.48284127e+03 | 5.43765071e+03 3.86446957e+03 -4.48284127e+03 2 1.12523415e+04 -1.41473664e+03 8.38512202e+03 | 1.12523415e+04 -1.41473664e+03 8.38512202e+03 3 -3.33306980e+03 3.51271247e+03 4.42226876e+03 | -3.33306980e+03 3.51271247e+03 4.42226876e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9224.78906331 2^p V(r_1,...,r_N) = 9224.78906331 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.47606518e+04 -4.14505136e+03 -1.14459620e+04 | -1.47606518e+04 -4.14505136e+03 -1.14459620e+04 1 3.53690947e+03 1.13238314e+04 -1.07101855e+04 | 3.53690947e+03 1.13238314e+04 -1.07101855e+04 2 2.78688721e+04 -2.14491223e+04 9.75161111e+03 | 2.78688721e+04 -2.14491223e+04 9.75161111e+03 3 -1.66451298e+04 1.42703423e+04 1.24045363e+04 | -1.66451298e+04 1.42703423e+04 1.24045363e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7568.50106658 2^p V(r_1,...,r_N) = 7568.50106658 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.62432596e+04 -2.17721660e+04 -1.11054235e+04 | -1.62432596e+04 -2.17721660e+04 -1.11054235e+04 1 1.67529642e+04 9.41312472e+03 -8.16816672e+03 | 1.67529642e+04 9.41312472e+03 -8.16816672e+03 2 3.38099654e+03 -3.93688151e+03 3.62722544e+03 | 3.38099654e+03 -3.93688151e+03 3.62722544e+03 3 -3.89070115e+03 1.62959227e+04 1.56463648e+04 | -3.89070115e+03 1.62959227e+04 1.56463648e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.737316665179 2^p V(r_1,...,r_N) = -0.737316665179 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.79310227e-01 6.01953909e-01 6.78467702e-01 | 3.79310227e-01 6.01953909e-01 6.78467702e-01 1 -4.10235578e-01 -2.51994100e-01 3.65834829e-01 | -4.10235578e-01 -2.51994100e-01 3.65834829e-01 2 -4.84829106e-01 6.45177171e-01 -3.59986996e-01 | -4.84829106e-01 6.45177171e-01 -3.59986996e-01 3 5.15754457e-01 -9.95136980e-01 -6.84315535e-01 | 5.15754457e-01 -9.95136980e-01 -6.84315535e-01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.52369534188 2^p V(r_1,...,r_N) = -1.52369534188 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.94866638e+00 9.90776078e-01 1.36314436e+00 | 1.94866638e+00 9.90776078e-01 1.36314436e+00 1 -1.38526132e+00 -1.39598845e+00 1.01948683e+00 | -1.38526132e+00 -1.39598845e+00 1.01948683e+00 2 -1.18128660e+00 1.25444777e+00 -1.49930105e+00 | -1.18128660e+00 1.25444777e+00 -1.49930105e+00 3 6.17881539e-01 -8.49235399e-01 -8.83330147e-01 | 6.17881539e-01 -8.49235399e-01 -8.83330147e-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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.727117370167 2^p V(r_1,...,r_N) = -0.727117370167 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.70194156e-01 4.34456503e-01 3.53673870e-01 | 3.70194156e-01 4.34456503e-01 3.53673870e-01 1 -8.14382192e-01 -1.71808496e-01 6.99763026e-01 | -8.14382192e-01 -1.71808496e-01 6.99763026e-01 2 -2.89679166e-01 4.60320257e-01 -5.74597559e-01 | -2.89679166e-01 4.60320257e-01 -5.74597559e-01 3 7.33867202e-01 -7.22968263e-01 -4.78839337e-01 | 7.33867202e-01 -7.22968263e-01 -4.78839337e-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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.9077187507 2^p V(r_1,...,r_N) = -0.9077187507 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.26111942e-01 6.21909881e-01 1.19409046e+00 | 9.26111942e-01 6.21909881e-01 1.19409046e+00 1 -3.22802096e-01 -3.43993646e-01 3.55156651e-01 | -3.22802096e-01 -3.43993646e-01 3.55156651e-01 2 -1.21278785e+00 3.79786387e-01 -1.14878864e+00 | -1.21278785e+00 3.79786387e-01 -1.14878864e+00 3 6.09478000e-01 -6.57702623e-01 -4.00458471e-01 | 6.09478000e-01 -6.57702623e-01 -4.00458471e-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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.08018831215 2^p V(r_1,...,r_N) = -1.08018831215 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.00853728e-01 3.89176259e-01 9.51819287e-01 | 8.00853728e-01 3.89176259e-01 9.51819287e-01 1 -1.09542554e+00 -6.59223210e-01 1.02587852e+00 | -1.09542554e+00 -6.59223210e-01 1.02587852e+00 2 -5.78221781e-01 8.38097517e-01 -1.23516337e+00 | -5.78221781e-01 8.38097517e-01 -1.23516337e+00 3 8.72793596e-01 -5.68050565e-01 -7.42534436e-01 | 8.72793596e-01 -5.68050565e-01 -7.42534436e-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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.331313366747 2^p V(r_1,...,r_N) = -0.331313366747 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.04451262e-01 2.15240494e-01 2.97287966e-01 | 2.04451262e-01 2.15240494e-01 2.97287966e-01 1 -1.41484226e-01 -1.91334518e-01 1.25286122e-01 | -1.41484226e-01 -1.91334518e-01 1.25286122e-01 2 -3.15106917e-01 1.89510112e-01 -2.99368437e-01 | -3.15106917e-01 1.89510112e-01 -2.99368437e-01 3 2.52139881e-01 -2.13416087e-01 -1.23205651e-01 | 2.52139881e-01 -2.13416087e-01 -1.23205651e-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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.605805235232 2^p V(r_1,...,r_N) = -0.605805235232 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.85018683e-01 3.60886493e-01 3.01070236e-01 | 3.85018683e-01 3.60886493e-01 3.01070236e-01 1 -5.41551968e-01 -5.07419106e-01 6.15064474e-01 | -5.41551968e-01 -5.07419106e-01 6.15064474e-01 2 -2.34251893e-01 5.04866095e-01 -4.69255077e-01 | -2.34251893e-01 5.04866095e-01 -4.69255077e-01 3 3.90785178e-01 -3.58333482e-01 -4.46879633e-01 | 3.90785178e-01 -3.58333482e-01 -4.46879633e-01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.58095218742 2^p V(r_1,...,r_N) = 4.58095218742 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.27172560e+00 -9.21117475e+00 -1.56391425e+01 | -8.27172560e+00 -9.21117475e+00 -1.56391425e+01 1 1.54274561e+01 2.39820540e+01 -3.07838288e+01 | 1.54274561e+01 2.39820540e+01 -3.07838288e+01 2 2.93219280e+01 -4.64626511e+01 3.48813018e+01 | 2.93219280e+01 -4.64626511e+01 3.48813018e+01 3 -3.64776585e+01 3.16917718e+01 1.15416694e+01 | -3.64776585e+01 3.16917718e+01 1.15416694e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 278.972452472 2^p V(r_1,...,r_N) = 278.972452472 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.85571072e+02 -4.62700303e+02 -9.55875205e+02 | -6.85571072e+02 -4.62700303e+02 -9.55875205e+02 1 2.33324687e+02 2.79625484e+02 -3.13028760e+02 | 2.33324687e+02 2.79625484e+02 -3.13028760e+02 2 7.79351510e+02 -1.91998254e+02 1.09838288e+03 | 7.79351510e+02 -1.91998254e+02 1.09838288e+03 3 -3.27105125e+02 3.75073073e+02 1.70521085e+02 | -3.27105125e+02 3.75073073e+02 1.70521085e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 272.783325406 2^p V(r_1,...,r_N) = 272.783325406 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.62654280e+02 -3.94704074e+02 -7.81400307e+02 | -8.62654280e+02 -3.94704074e+02 -7.81400307e+02 1 3.94183924e+02 5.34828578e+02 -3.13338488e+02 | 3.94183924e+02 5.34828578e+02 -3.13338488e+02 2 6.80667989e+02 -3.48211738e+02 8.43541967e+02 | 6.80667989e+02 -3.48211738e+02 8.43541967e+02 3 -2.12197633e+02 2.08087234e+02 2.51196828e+02 | -2.12197633e+02 2.08087234e+02 2.51196828e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 85.3583427783 2^p V(r_1,...,r_N) = 85.3583427783 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.45103266e+01 -2.12001002e+02 -2.07856127e+02 | -8.45103266e+01 -2.12001002e+02 -2.07856127e+02 1 1.23885405e+02 9.26199250e+01 -5.11636767e+01 | 1.23885405e+02 9.26199250e+01 -5.11636767e+01 2 1.92423522e+02 -1.84127995e+02 1.00751147e+02 | 1.92423522e+02 -1.84127995e+02 1.00751147e+02 3 -2.31798600e+02 3.03509072e+02 1.58268657e+02 | -2.31798600e+02 3.03509072e+02 1.58268657e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31.5583895116 2^p V(r_1,...,r_N) = 31.5583895116 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.81751338e+01 -7.30576709e+01 -6.98812995e+01 | -4.81751338e+01 -7.30576709e+01 -6.98812995e+01 1 1.38360027e+02 3.98428154e+01 -7.74034054e+01 | 1.38360027e+02 3.98428154e+01 -7.74034054e+01 2 3.09693020e+01 -2.58215465e+01 5.93192188e+01 | 3.09693020e+01 -2.58215465e+01 5.93192188e+01 3 -1.21154195e+02 5.90364019e+01 8.79654861e+01 | -1.21154195e+02 5.90364019e+01 8.79654861e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 174.889769574 2^p V(r_1,...,r_N) = 174.889769574 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.29964807e+02 -6.65156125e+02 -2.16374121e+02 | -4.29964807e+02 -6.65156125e+02 -2.16374121e+02 1 4.35708492e+02 6.50580301e+02 4.49834877e+01 | 4.35708492e+02 6.50580301e+02 4.49834877e+01 2 3.42150958e+02 -2.60437476e+02 7.79359917e+01 | 3.42150958e+02 -2.60437476e+02 7.79359917e+01 3 -3.47894643e+02 2.75013301e+02 9.34546420e+01 | -3.47894643e+02 2.75013301e+02 9.34546420e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 187.465007145 2^p V(r_1,...,r_N) = 187.465007145 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.12060751e+02 -1.29744985e+02 -6.81630002e+02 | -8.12060751e+02 -1.29744985e+02 -6.81630002e+02 1 1.09434716e+02 2.27710322e+02 -1.70196225e+02 | 1.09434716e+02 2.27710322e+02 -1.70196225e+02 2 7.91719341e+02 -1.68708408e+02 7.48854007e+02 | 7.91719341e+02 -1.68708408e+02 7.48854007e+02 3 -8.90933061e+01 7.07430705e+01 1.02972219e+02 | -8.90933061e+01 7.07430705e+01 1.02972219e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl, PBC = TTT (Configuration in file "config-Fl-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 42.093395423 2^p V(r_1,...,r_N) = 42.093395423 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.68070753e+01 -3.56214669e+01 -6.09431358e+01 | -4.68070753e+01 -3.56214669e+01 -6.09431358e+01 1 5.02015374e+01 5.76587189e+01 -6.70058567e+01 | 5.02015374e+01 5.76587189e+01 -6.70058567e+01 2 1.35670115e+02 -1.09989181e+02 6.39169880e+01 | 1.35670115e+02 -1.09989181e+02 6.39169880e+01 3 -1.39064577e+02 8.79519289e+01 6.40320044e+01 | -1.39064577e+02 8.79519289e+01 6.40320044e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl, PBC = TTF (Configuration in file "config-Fl-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 161.532684115 2^p V(r_1,...,r_N) = 161.532684115 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.79810084e+02 -4.24367926e+02 -5.28567838e+02 | -1.79810084e+02 -4.24367926e+02 -5.28567838e+02 1 1.20668274e+02 1.39367555e+02 -6.97097108e+01 | 1.20668274e+02 1.39367555e+02 -6.97097108e+01 2 2.88570194e+02 -1.67624679e+02 1.60950388e+02 | 2.88570194e+02 -1.67624679e+02 1.60950388e+02 3 -2.29428384e+02 4.52625050e+02 4.37327161e+02 | -2.29428384e+02 4.52625050e+02 4.37327161e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl, PBC = TFT (Configuration in file "config-Fl-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 507.002170428 2^p V(r_1,...,r_N) = 507.002170428 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.80547127e+02 -4.43675965e+02 -2.25643031e+02 | -3.80547127e+02 -4.43675965e+02 -2.25643031e+02 1 1.19849251e+03 1.06602263e+03 -1.86955636e+03 | 1.19849251e+03 1.06602263e+03 -1.86955636e+03 2 3.56108938e+02 -9.83371180e+02 9.06703930e+02 | 3.56108938e+02 -9.83371180e+02 9.06703930e+02 3 -1.17405432e+03 3.61024511e+02 1.18849546e+03 | -1.17405432e+03 3.61024511e+02 1.18849546e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl, PBC = TFF (Configuration in file "config-Fl-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 542.166059927 2^p V(r_1,...,r_N) = 542.166059927 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.56598543e+03 -8.12934331e+02 -1.09130607e+03 | -1.56598543e+03 -8.12934331e+02 -1.09130607e+03 1 9.43732002e+02 1.18125599e+03 -6.22310224e+02 | 9.43732002e+02 1.18125599e+03 -6.22310224e+02 2 1.12631784e+03 -7.94060365e+02 1.28739161e+03 | 1.12631784e+03 -7.94060365e+02 1.28739161e+03 3 -5.04064414e+02 4.25738710e+02 4.26224693e+02 | -5.04064414e+02 4.25738710e+02 4.26224693e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl, PBC = FTT (Configuration in file "config-Fl-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10.8930640443 2^p V(r_1,...,r_N) = 10.8930640443 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.07676341e+01 -8.86081260e+00 -4.08403084e+01 | -6.07676341e+01 -8.86081260e+00 -4.08403084e+01 1 1.50903457e+01 1.61502863e+01 -2.00817305e+01 | 1.50903457e+01 1.61502863e+01 -2.00817305e+01 2 5.85887636e+01 -2.07520225e+01 4.15777283e+01 | 5.85887636e+01 -2.07520225e+01 4.15777283e+01 3 -1.29114751e+01 1.34625488e+01 1.93443106e+01 | -1.29114751e+01 1.34625488e+01 1.93443106e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl, PBC = FTF (Configuration in file "config-Fl-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 220.763225722 2^p V(r_1,...,r_N) = 220.763225722 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.06523101e+02 -8.29327135e+01 -6.53118052e+02 | -6.06523101e+02 -8.29327135e+01 -6.53118052e+02 1 2.24316454e+02 3.57915000e+02 -2.69315019e+02 | 2.24316454e+02 3.57915000e+02 -2.69315019e+02 2 4.87924335e+02 -4.49814156e+02 7.65902325e+02 | 4.87924335e+02 -4.49814156e+02 7.65902325e+02 3 -1.05717688e+02 1.74831869e+02 1.56530746e+02 | -1.05717688e+02 1.74831869e+02 1.56530746e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl, PBC = FFT (Configuration in file "config-Fl-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 207.789842863 2^p V(r_1,...,r_N) = 207.789842863 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.52764429e+02 -8.12885904e+01 -2.98757512e+02 | -3.52764429e+02 -8.12885904e+01 -2.98757512e+02 1 2.27679069e+02 1.77735278e+02 -3.67123653e+02 | 2.27679069e+02 1.77735278e+02 -3.67123653e+02 2 6.29166439e+02 -4.15564769e+02 2.32551585e+02 | 6.29166439e+02 -4.15564769e+02 2.32551585e+02 3 -5.04081079e+02 3.19118081e+02 4.33329580e+02 | -5.04081079e+02 3.19118081e+02 4.33329580e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1334.567807 2^p V(r_1,...,r_N) = 1334.567807 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.49367808e+03 -9.03498333e+02 -1.30656021e+03 | -1.49367808e+03 -9.03498333e+02 -1.30656021e+03 1 1.34887952e+03 1.83354060e+03 -2.03688730e+03 | 1.34887952e+03 1.83354060e+03 -2.03688730e+03 2 2.76814999e+03 -3.46207751e+03 2.09248683e+03 | 2.76814999e+03 -3.46207751e+03 2.09248683e+03 3 -2.62335142e+03 2.53203525e+03 1.25096068e+03 | -2.62335142e+03 2.53203525e+03 1.25096068e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 918.716903822 2^p V(r_1,...,r_N) = 918.716903822 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.70844787e+02 -4.43598305e+02 -3.63081262e+02 | -4.70844787e+02 -4.43598305e+02 -3.63081262e+02 1 1.77710550e+03 1.26770869e+03 -2.43561342e+03 | 1.77710550e+03 1.26770869e+03 -2.43561342e+03 2 1.05908937e+03 -2.00008612e+03 1.29397449e+03 | 1.05908937e+03 -2.00008612e+03 1.29397449e+03 3 -2.36535008e+03 1.17597573e+03 1.50472018e+03 | -2.36535008e+03 1.17597573e+03 1.50472018e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 689.262787529 2^p V(r_1,...,r_N) = 689.262787529 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.87799797e+03 -1.72909748e+03 -2.80048246e+02 | -1.87799797e+03 -1.72909748e+03 -2.80048246e+02 1 1.77446194e+03 1.74784001e+03 -2.88894850e+02 | 1.77446194e+03 1.74784001e+03 -2.88894850e+02 2 9.26032112e+02 -1.04475745e+03 5.23122302e+01 | 9.26032112e+02 -1.04475745e+03 5.23122302e+01 3 -8.22496079e+02 1.02601492e+03 5.16630866e+02 | -8.22496079e+02 1.02601492e+03 5.16630866e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1560.28301703 2^p V(r_1,...,r_N) = 1560.28301703 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.90222054e+03 -8.89931584e+02 -1.47689728e+03 | -1.90222054e+03 -8.89931584e+02 -1.47689728e+03 1 2.09763438e+03 5.40964344e+03 -3.25206124e+03 | 2.09763438e+03 5.40964344e+03 -3.25206124e+03 2 9.18713367e+02 -5.23102607e+03 3.48482987e+03 | 9.18713367e+02 -5.23102607e+03 3.48482987e+03 3 -1.11412721e+03 7.11314211e+02 1.24412865e+03 | -1.11412721e+03 7.11314211e+02 1.24412865e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1453.66646091 2^p V(r_1,...,r_N) = 1453.66646091 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.52230676e+03 -1.48761128e+03 -3.40750173e+03 | -2.52230676e+03 -1.48761128e+03 -3.40750173e+03 1 8.38494501e+02 1.36812533e+03 -8.12378226e+02 | 8.38494501e+02 1.36812533e+03 -8.12378226e+02 2 4.28599857e+03 -2.13430208e+03 3.55490193e+03 | 4.28599857e+03 -2.13430208e+03 3.55490193e+03 3 -2.60218631e+03 2.25378803e+03 6.64978031e+02 | -2.60218631e+03 2.25378803e+03 6.64978031e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 952.280226966 2^p V(r_1,...,r_N) = 952.280226966 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.48538676e+03 -6.88623875e+02 -2.86133655e+03 | -3.48538676e+03 -6.88623875e+02 -2.86133655e+03 1 9.18866962e+02 1.21621591e+03 -5.32486019e+02 | 9.18866962e+02 1.21621591e+03 -5.32486019e+02 2 2.89365259e+03 -6.84264143e+02 3.02177084e+03 | 2.89365259e+03 -6.84264143e+02 3.02177084e+03 3 -3.27132789e+02 1.56672106e+02 3.72051728e+02 | -3.27132789e+02 1.56672106e+02 3.72051728e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6271.16603895 2^p V(r_1,...,r_N) = 6271.16603895 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.82451743e+04 -7.13072606e+02 -2.27084912e+04 | -1.82451743e+04 -7.13072606e+02 -2.27084912e+04 1 8.34510528e+03 5.29236661e+03 -5.06586395e+03 | 8.34510528e+03 5.29236661e+03 -5.06586395e+03 2 1.68543150e+04 -8.03018712e+03 2.24618776e+04 | 1.68543150e+04 -8.03018712e+03 2.24618776e+04 3 -6.95424604e+03 3.45089312e+03 5.31247753e+03 | -6.95424604e+03 3.45089312e+03 5.31247753e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 65210.5216267 2^p V(r_1,...,r_N) = 65210.5216267 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.00186184e+04 -1.47255323e+05 -1.22120024e+05 | -2.00186184e+04 -1.47255323e+05 -1.22120024e+05 1 3.68054244e+04 4.64189382e+04 -5.06312997e+04 | 3.68054244e+04 4.64189382e+04 -5.06312997e+04 2 8.62151351e+04 -6.22640917e+04 7.46786968e+04 | 8.62151351e+04 -6.22640917e+04 7.46786968e+04 3 -1.03001941e+05 1.63100477e+05 9.80726269e+04 | -1.03001941e+05 1.63100477e+05 9.80726269e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 57989.9339839 2^p V(r_1,...,r_N) = 57989.9339839 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.40575702e+04 -5.74066676e+04 -9.11285662e+04 | -4.40575702e+04 -5.74066676e+04 -9.11285662e+04 1 2.42306814e+04 5.59295586e+04 -4.75507604e+04 | 2.42306814e+04 5.59295586e+04 -4.75507604e+04 2 1.27282350e+05 -9.94010667e+04 7.92971030e+04 | 1.27282350e+05 -9.94010667e+04 7.92971030e+04 3 -1.07455461e+05 1.00878176e+05 5.93822237e+04 | -1.07455461e+05 1.00878176e+05 5.93822237e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 592453.910533 2^p V(r_1,...,r_N) = 592453.910533 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.11367484e+06 -3.58301507e+05 -1.70883591e+06 | -1.11367484e+06 -3.58301507e+05 -1.70883591e+06 1 6.09764296e+05 1.00066493e+06 -5.38052164e+05 | 6.09764296e+05 1.00066493e+06 -5.38052164e+05 2 1.07433247e+06 -1.16425318e+06 1.85330073e+06 | 1.07433247e+06 -1.16425318e+06 1.85330073e+06 3 -5.70421928e+05 5.21889755e+05 3.93587344e+05 | -5.70421928e+05 5.21889755e+05 3.93587344e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 441093.928761 2^p V(r_1,...,r_N) = 441093.928761 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.60958277e+05 -2.39725517e+05 -2.50216196e+05 | -1.60958277e+05 -2.39725517e+05 -2.50216196e+05 1 6.09515807e+05 5.94231094e+05 -1.29552928e+06 | 6.09515807e+05 5.94231094e+05 -1.29552928e+06 2 7.10637092e+05 -9.29489184e+05 7.68194280e+05 | 7.10637092e+05 -9.29489184e+05 7.68194280e+05 3 -1.15919462e+06 5.74983607e+05 7.77551192e+05 | -1.15919462e+06 5.74983607e+05 7.77551192e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 176390.289435 2^p V(r_1,...,r_N) = 176390.289435 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.31985195e+05 -1.95186691e+05 -1.52129424e+05 | -1.31985195e+05 -1.95186691e+05 -1.52129424e+05 1 2.49948759e+05 2.61835629e+05 -1.54062571e+05 | 2.49948759e+05 2.61835629e+05 -1.54062571e+05 2 3.38868871e+05 -3.82830807e+05 2.43418200e+05 | 3.38868871e+05 -3.82830807e+05 2.43418200e+05 3 -4.56832435e+05 3.16181869e+05 6.27737952e+04 | -4.56832435e+05 3.16181869e+05 6.27737952e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 265443.395868 2^p V(r_1,...,r_N) = 265443.395868 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.54931524e+05 -4.74444862e+05 -4.37288189e+05 | -9.54931524e+05 -4.74444862e+05 -4.37288189e+05 1 6.60457106e+05 5.61063617e+05 -1.66335678e+05 | 6.60457106e+05 5.61063617e+05 -1.66335678e+05 2 3.87380234e+05 -2.34745923e+05 5.02658690e+05 | 3.87380234e+05 -2.34745923e+05 5.02658690e+05 3 -9.29058168e+04 1.48127168e+05 1.00965177e+05 | -9.29058168e+04 1.48127168e+05 1.00965177e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2836644.90605 2^p V(r_1,...,r_N) = 2836644.90605 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.67023738e+06 -3.52911757e+06 -5.57505956e+06 | -5.67023738e+06 -3.52911757e+06 -5.57505956e+06 1 9.02284678e+05 3.87892688e+06 -5.05670231e+06 | 9.02284678e+05 3.87892688e+06 -5.05670231e+06 2 1.00206635e+07 -4.59835496e+06 7.38948019e+06 | 1.00206635e+07 -4.59835496e+06 7.38948019e+06 3 -5.25271080e+06 4.24854565e+06 3.24228168e+06 | -5.25271080e+06 4.24854565e+06 3.24228168e+06 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 80.7350046986 2^p V(r_1,...,r_N) = 80.7350046986 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.19608801e+01 -8.83765568e+01 -7.23492695e+01 | -5.19608801e+01 -8.83765568e+01 -7.23492695e+01 1 4.20878870e+02 7.48140794e+01 -3.15895327e+02 | 4.20878870e+02 7.48140794e+01 -3.15895327e+02 2 4.86568806e+01 -3.99761387e+01 5.51670291e+01 | 4.86568806e+01 -3.99761387e+01 5.51670291e+01 3 -4.17574871e+02 5.35386161e+01 3.33077567e+02 | -4.17574871e+02 5.35386161e+01 3.33077567e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 79.8500473568 2^p V(r_1,...,r_N) = 79.8500473568 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.02175743e+02 2.21666736e+00 -3.33511959e+02 | -4.02175743e+02 2.21666736e+00 -3.33511959e+02 1 3.24644608e+01 3.86293117e+01 -4.40658327e+01 | 3.24644608e+01 3.86293117e+01 -4.40658327e+01 2 4.30172449e+02 -1.45403639e+02 3.28354615e+02 | 4.30172449e+02 -1.45403639e+02 3.28354615e+02 3 -6.04611667e+01 1.04557660e+02 4.92231761e+01 | -6.04611667e+01 1.04557660e+02 4.92231761e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20.1336735567 2^p V(r_1,...,r_N) = 20.1336735567 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.24377933e+01 -5.09709543e+01 -8.71019452e+01 | -3.24377933e+01 -5.09709543e+01 -8.71019452e+01 1 3.81463600e+01 5.47136307e+01 -3.20860526e+01 | 3.81463600e+01 5.47136307e+01 -3.20860526e+01 2 3.67224801e+01 -7.34921690e+01 5.46999101e+01 | 3.67224801e+01 -7.34921690e+01 5.46999101e+01 3 -4.24310468e+01 6.97494926e+01 6.44880876e+01 | -4.24310468e+01 6.97494926e+01 6.44880876e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 457.918989274 2^p V(r_1,...,r_N) = 457.918989274 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.37341605e+02 -1.86660554e+03 -2.30430639e+03 | -1.37341605e+02 -1.86660554e+03 -2.30430639e+03 1 1.97510054e+02 3.76379537e+02 -4.27813832e+02 | 1.97510054e+02 3.76379537e+02 -4.27813832e+02 2 2.04216435e+02 -4.40926745e+02 4.26161174e+02 | 2.04216435e+02 -4.40926745e+02 4.26161174e+02 3 -2.64384884e+02 1.93115274e+03 2.30595905e+03 | -2.64384884e+02 1.93115274e+03 2.30595905e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6.47969335884 2^p V(r_1,...,r_N) = 6.47969335884 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.73870946e+01 -3.71025793e+01 -4.12338423e+01 | -2.73870946e+01 -3.71025793e+01 -4.12338423e+01 1 2.08835567e+01 3.91809156e+01 -2.63744671e+01 | 2.08835567e+01 3.91809156e+01 -2.63744671e+01 2 1.41643192e+01 -3.08630440e+01 3.17924636e+01 | 1.41643192e+01 -3.08630440e+01 3.17924636e+01 3 -7.66078134e+00 2.87847077e+01 3.58158459e+01 | -7.66078134e+00 2.87847077e+01 3.58158459e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 320.426941736 2^p V(r_1,...,r_N) = 320.426941736 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.01450597e+02 -8.13786881e+02 -8.21737176e+02 | -5.01450597e+02 -8.13786881e+02 -8.21737176e+02 1 8.40527655e+02 5.09381419e+02 -5.79472491e+02 | 8.40527655e+02 5.09381419e+02 -5.79472491e+02 2 4.45613823e+02 -1.60925339e+02 4.87556733e+02 | 4.45613823e+02 -1.60925339e+02 4.87556733e+02 3 -7.84690880e+02 4.65330802e+02 9.13652934e+02 | -7.84690880e+02 4.65330802e+02 9.13652934e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 606.353522393 2^p V(r_1,...,r_N) = 606.353522393 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.15490328e+02 -2.24797754e+03 -2.00138205e+03 | -6.15490328e+02 -2.24797754e+03 -2.00138205e+03 1 9.53182779e+02 8.55086236e+02 -7.70554256e+02 | 9.53182779e+02 8.55086236e+02 -7.70554256e+02 2 3.76272792e+02 -7.21701865e+02 7.85410201e+02 | 3.76272792e+02 -7.21701865e+02 7.85410201e+02 3 -7.13965242e+02 2.11459317e+03 1.98652610e+03 | -7.13965242e+02 2.11459317e+03 1.98652610e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 58439.9595826 2^p V(r_1,...,r_N) = 58439.9595826 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.04888748e+04 -9.67748874e+04 -6.06088292e+04 | -9.04888748e+04 -9.67748874e+04 -6.06088292e+04 1 1.44356225e+05 7.00362265e+04 -1.21622799e+05 | 1.44356225e+05 7.00362265e+04 -1.21622799e+05 2 4.60279536e+04 -5.08508815e+04 4.36670900e+04 | 4.60279536e+04 -5.08508815e+04 4.36670900e+04 3 -9.98953037e+04 7.75895424e+04 1.38564538e+05 | -9.98953037e+04 7.75895424e+04 1.38564538e+05 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 131527.667543 2^p V(r_1,...,r_N) = 131527.667543 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.79514379e+03 -4.03465176e+05 -4.53921234e+05 | -5.79514379e+03 -4.03465176e+05 -4.53921234e+05 1 1.25473653e+05 1.49697872e+05 -1.23032897e+05 | 1.25473653e+05 1.49697872e+05 -1.23032897e+05 2 5.95539103e+04 -1.14430264e+05 1.13209322e+05 | 5.95539103e+04 -1.14430264e+05 1.13209322e+05 3 -1.79232420e+05 3.68197568e+05 4.63744809e+05 | -1.79232420e+05 3.68197568e+05 4.63744809e+05 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 38927.4311268 2^p V(r_1,...,r_N) = 38927.4311268 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.25594755e+04 -3.97134139e+04 -5.15228564e+04 | -4.25594755e+04 -3.97134139e+04 -5.15228564e+04 1 1.31219476e+04 4.98998711e+04 -4.81530283e+04 | 1.31219476e+04 4.98998711e+04 -4.81530283e+04 2 9.79578909e+04 -8.69241004e+04 5.06710857e+04 | 9.79578909e+04 -8.69241004e+04 5.06710857e+04 3 -6.85203631e+04 7.67376432e+04 4.90047990e+04 | -6.85203631e+04 7.67376432e+04 4.90047990e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 47293.7250935 2^p V(r_1,...,r_N) = 47293.7250935 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.25520955e+05 -1.30426732e+05 -6.96328027e+04 | -1.25520955e+05 -1.30426732e+05 -6.96328027e+04 1 1.32074463e+05 1.29938857e+05 -3.28821173e+04 | 1.32074463e+05 1.29938857e+05 -3.28821173e+04 2 1.67398502e+04 -4.19252939e+04 5.76282664e+04 | 1.67398502e+04 -4.19252939e+04 5.76282664e+04 3 -2.32933583e+04 4.24131689e+04 4.48866537e+04 | -2.32933583e+04 4.24131689e+04 4.48866537e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5029.14942409 2^p V(r_1,...,r_N) = 5029.14942409 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.88932693e+03 -1.01625817e+04 -1.01784220e+04 | -4.88932693e+03 -1.01625817e+04 -1.01784220e+04 1 4.67689063e+03 4.89507302e+03 -4.17141433e+03 | 4.67689063e+03 4.89507302e+03 -4.17141433e+03 2 4.01280793e+03 -5.26107912e+03 4.69904735e+03 | 4.01280793e+03 -5.26107912e+03 4.69904735e+03 3 -3.80037163e+03 1.05285878e+04 9.65078899e+03 | -3.80037163e+03 1.05285878e+04 9.65078899e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 21993.5313898 2^p V(r_1,...,r_N) = 21993.5313898 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.38381486e+04 -1.24947095e+04 -2.97781240e+04 | -3.38381486e+04 -1.24947095e+04 -2.97781240e+04 1 2.23121084e+04 3.26253482e+04 -4.24462011e+04 | 2.23121084e+04 3.26253482e+04 -4.24462011e+04 2 3.83168529e+04 -3.92271594e+04 5.17950856e+04 | 3.83168529e+04 -3.92271594e+04 5.17950856e+04 3 -2.67908127e+04 1.90965207e+04 2.04292395e+04 | -2.67908127e+04 1.90965207e+04 2.04292395e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 194695.940753 2^p V(r_1,...,r_N) = 194695.940753 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.00262304e+05 -6.68149747e+05 -7.95131125e+05 | -2.00262304e+05 -6.68149747e+05 -7.95131125e+05 1 1.41495396e+05 9.02367311e+04 -1.16862235e+05 | 1.41495396e+05 9.02367311e+04 -1.16862235e+05 2 1.17126692e+05 -1.51427170e+05 6.70007983e+04 | 1.17126692e+05 -1.51427170e+05 6.70007983e+04 3 -5.83597838e+04 7.29340186e+05 8.44992561e+05 | -5.83597838e+04 7.29340186e+05 8.44992561e+05 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 88.6148705903 2^p V(r_1,...,r_N) = 88.6148705903 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.96472420e+01 -1.18251891e+02 -1.22204421e+02 | -6.96472420e+01 -1.18251891e+02 -1.22204421e+02 1 1.14552961e+02 3.92187594e+02 -4.07848379e+02 | 1.14552961e+02 3.92187594e+02 -4.07848379e+02 2 7.51508855e+01 -4.22435810e+02 3.55163622e+02 | 7.51508855e+01 -4.22435810e+02 3.55163622e+02 3 -1.20056604e+02 1.48500107e+02 1.74889178e+02 | -1.20056604e+02 1.48500107e+02 1.74889178e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 56.6240209807 2^p V(r_1,...,r_N) = 56.6240209807 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.19725938e+02 -7.70756496e+01 -1.59704693e+02 | -1.19725938e+02 -7.70756496e+01 -1.59704693e+02 1 1.98226547e+02 9.21762565e+01 -1.63217005e+02 | 1.98226547e+02 9.21762565e+01 -1.63217005e+02 2 1.41221834e+02 -1.46001653e+02 2.36412205e+02 | 1.41221834e+02 -1.46001653e+02 2.36412205e+02 3 -2.19722444e+02 1.30901046e+02 8.65094928e+01 | -2.19722444e+02 1.30901046e+02 8.65094928e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3.25647030189 2^p V(r_1,...,r_N) = 3.25647030189 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.11951291e+01 -2.90042355e+01 -6.66445273e+01 | -8.11951291e+01 -2.90042355e+01 -6.66445273e+01 1 4.80733658e+01 3.25851119e+01 -4.92172858e+01 | 4.80733658e+01 3.25851119e+01 -4.92172858e+01 2 6.66374099e+01 -1.27018987e+01 8.55030140e+01 | 6.66374099e+01 -1.27018987e+01 8.55030140e+01 3 -3.35156467e+01 9.12102236e+00 3.03587991e+01 | -3.35156467e+01 9.12102236e+00 3.03587991e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 715.243323231 2^p V(r_1,...,r_N) = 715.243323231 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.35073516e+03 -9.07894495e+02 -3.84759773e+03 | -3.35073516e+03 -9.07894495e+02 -3.84759773e+03 1 1.69013785e+02 2.48365176e+02 -1.82783224e+02 | 1.69013785e+02 2.48365176e+02 -1.82783224e+02 2 3.57004051e+03 1.67638649e+01 3.63332216e+03 | 3.57004051e+03 1.67638649e+01 3.63332216e+03 3 -3.88319142e+02 6.42765454e+02 3.97058793e+02 | -3.88319142e+02 6.42765454e+02 3.97058793e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3.59770526399 2^p V(r_1,...,r_N) = 3.59770526399 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.22863200e+01 -1.35371896e+01 -6.01477848e+01 | -5.22863200e+01 -1.35371896e+01 -6.01477848e+01 1 1.42044578e+01 1.27280130e+01 -1.13387125e+01 | 1.42044578e+01 1.27280130e+01 -1.13387125e+01 2 9.52784626e+01 -8.72902023e+01 4.46850517e+01 | 9.52784626e+01 -8.72902023e+01 4.46850517e+01 3 -5.71966004e+01 8.80993789e+01 2.68014457e+01 | -5.71966004e+01 8.80993789e+01 2.68014457e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 87.5960708944 2^p V(r_1,...,r_N) = 87.5960708944 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.41567459e+01 -8.19888086e+01 -3.42925179e+01 | -9.41567459e+01 -8.19888086e+01 -3.42925179e+01 1 4.34671240e+01 3.10468292e+02 -3.93460258e+02 | 4.34671240e+01 3.10468292e+02 -3.93460258e+02 2 2.55387811e+02 -4.22219794e+02 3.33721865e+02 | 2.55387811e+02 -4.22219794e+02 3.33721865e+02 3 -2.04698189e+02 1.93740310e+02 9.40309113e+01 | -2.04698189e+02 1.93740310e+02 9.40309113e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 64.5507574159 2^p V(r_1,...,r_N) = 64.5507574159 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.68964529e+01 -1.15296826e+02 -9.32834312e+01 | -3.68964529e+01 -1.15296826e+02 -9.32834312e+01 1 1.45081969e+02 2.25858992e+01 -1.42963130e+02 | 1.45081969e+02 2.25858992e+01 -1.42963130e+02 2 2.17097501e+02 -2.44792906e+02 1.14684814e+02 | 2.17097501e+02 -2.44792906e+02 1.14684814e+02 3 -3.25283017e+02 3.37503833e+02 1.21561747e+02 | -3.25283017e+02 3.37503833e+02 1.21561747e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.00961960157766 2^p V(r_1,...,r_N) = -0.00961960157766 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.41137595e-02 1.76989326e-02 2.71576023e-02 | 2.41137595e-02 1.76989326e-02 2.71576023e-02 1 -1.71471916e-02 -2.31580651e-02 1.41022999e-02 | -1.71471916e-02 -2.31580651e-02 1.41022999e-02 2 -2.33498052e-02 2.77699582e-02 -2.88423269e-02 | -2.33498052e-02 2.77699582e-02 -2.88423269e-02 3 1.63832372e-02 -2.23108256e-02 -1.24175753e-02 | 1.63832372e-02 -2.23108256e-02 -1.24175753e-02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.0327015544179 2^p V(r_1,...,r_N) = -0.0327015544179 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.99915747e-02 6.46068206e-02 7.56792649e-02 | 2.99915747e-02 6.46068206e-02 7.56792649e-02 1 -4.17567894e-02 -1.86050110e-02 2.62992585e-02 | -4.17567894e-02 -1.86050110e-02 2.62992585e-02 2 -1.23885419e-02 1.22479680e-02 2.66223802e-04 | -1.23885419e-02 1.22479680e-02 2.66223802e-04 3 2.41537566e-02 -5.82497776e-02 -1.02244747e-01 | 2.41537566e-02 -5.82497776e-02 -1.02244747e-01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.0628912624076 2^p V(r_1,...,r_N) = -0.0628912624076 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.27661708e-02 3.75176213e-02 3.93605762e-02 | 4.27661708e-02 3.75176213e-02 3.93605762e-02 1 -1.46630612e-01 -4.57742409e-02 1.38188613e-01 | -1.46630612e-01 -4.57742409e-02 1.38188613e-01 2 -4.84983465e-02 3.47525812e-02 -3.86089140e-02 | -4.84983465e-02 3.47525812e-02 -3.86089140e-02 3 1.52362788e-01 -2.64959616e-02 -1.38940275e-01 | 1.52362788e-01 -2.64959616e-02 -1.38940275e-01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.0487595586549 2^p V(r_1,...,r_N) = -0.0487595586549 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.40966230e-02 2.74050389e-02 3.18024308e-02 | 3.40966230e-02 2.74050389e-02 3.18024308e-02 1 -4.00477306e-02 -7.21441783e-02 7.08554821e-02 | -4.00477306e-02 -7.21441783e-02 7.08554821e-02 2 -7.41854182e-02 1.07358117e-01 -6.26993123e-02 | -7.41854182e-02 1.07358117e-01 -6.26993123e-02 3 8.01365258e-02 -6.26189776e-02 -3.99586006e-02 | 8.01365258e-02 -6.26189776e-02 -3.99586006e-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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.00534120201552 2^p V(r_1,...,r_N) = -0.00534120201552 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.19112134e-02 8.15897179e-04 1.48994064e-02 | 1.19112134e-02 8.15897179e-04 1.48994064e-02 1 -3.31506432e-03 -1.71809609e-02 1.38609837e-02 | -3.31506432e-03 -1.71809609e-02 1.38609837e-02 2 -8.59614906e-03 1.63650637e-02 -2.87603902e-02 | -8.59614906e-03 1.63650637e-02 -2.87603902e-02 3 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.0295080260946 2^p V(r_1,...,r_N) = -0.0295080260946 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.84509953e-02 1.05122300e-02 1.34862569e-02 | 1.84509953e-02 1.05122300e-02 1.34862569e-02 1 -5.54652300e-02 -2.59197684e-02 7.62352559e-02 | -5.54652300e-02 -2.59197684e-02 7.62352559e-02 2 -2.70030089e-02 4.85254599e-02 -2.51116623e-02 | -2.70030089e-02 4.85254599e-02 -2.51116623e-02 3 6.40172437e-02 -3.31179214e-02 -6.46098504e-02 | 6.40172437e-02 -3.31179214e-02 -6.46098504e-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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.00404454842114 2^p V(r_1,...,r_N) = -0.00404454842114 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.47378699e-02 9.30328192e-03 1.28689754e-02 | 2.47378699e-02 9.30328192e-03 1.28689754e-02 1 -1.91701797e-02 -1.24181348e-02 1.06705803e-02 | -1.91701797e-02 -1.24181348e-02 1.06705803e-02 2 -1.92036746e-02 1.27947757e-02 -9.14318314e-03 | -1.92036746e-02 1.27947757e-02 -9.14318314e-03 3 1.36359844e-02 -9.67992278e-03 -1.43963725e-02 | 1.36359844e-02 -9.67992278e-03 -1.43963725e-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)) = 64.1533199109 2^p V(r_1,...,r_N) = 64.1533199109 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.00912924e+01 7.01433785e+01 -2.74429029e+01 | 6.00912924e+01 7.01433785e+01 -2.74429029e+01 1 1.52525375e+01 -4.40921411e+00 -2.01132643e+02 | 1.52525375e+01 -4.40921411e+00 -2.01132643e+02 2 -1.85915164e+01 -7.00916914e+01 1.82909201e+02 | -1.85915164e+01 -7.00916914e+01 1.82909201e+02 3 -5.67523135e+01 4.35752698e+00 4.56663445e+01 | -5.67523135e+01 4.35752698e+00 4.56663445e+01 4 6.00912924e+01 7.01433785e+01 -2.74429029e+01 | 6.00912924e+01 7.01433785e+01 -2.74429029e+01 5 1.52525375e+01 -4.40921411e+00 -2.01132643e+02 | 1.52525375e+01 -4.40921411e+00 -2.01132643e+02 6 -1.85915164e+01 -7.00916914e+01 1.82909201e+02 | -1.85915164e+01 -7.00916914e+01 1.82909201e+02 7 -5.67523135e+01 4.35752698e+00 4.56663445e+01 | -5.67523135e+01 4.35752698e+00 4.56663445e+01 8 6.00912924e+01 7.01433785e+01 -2.74429029e+01 | 6.00912924e+01 7.01433785e+01 -2.74429029e+01 9 1.52525375e+01 -4.40921411e+00 -2.01132643e+02 | 1.52525375e+01 -4.40921411e+00 -2.01132643e+02 10 -1.85915164e+01 -7.00916914e+01 1.82909201e+02 | -1.85915164e+01 -7.00916914e+01 1.82909201e+02 11 -5.67523135e+01 4.35752698e+00 4.56663445e+01 | -5.67523135e+01 4.35752698e+00 4.56663445e+01 12 6.00912924e+01 7.01433785e+01 -2.74429029e+01 | 6.00912924e+01 7.01433785e+01 -2.74429029e+01 13 1.52525375e+01 -4.40921411e+00 -2.01132643e+02 | 1.52525375e+01 -4.40921411e+00 -2.01132643e+02 14 -1.85915164e+01 -7.00916914e+01 1.82909201e+02 | -1.85915164e+01 -7.00916914e+01 1.82909201e+02 15 -5.67523135e+01 4.35752698e+00 4.56663445e+01 | -5.67523135e+01 4.35752698e+00 4.56663445e+01 16 6.00912924e+01 7.01433785e+01 -2.74429029e+01 | 6.00912924e+01 7.01433785e+01 -2.74429029e+01 17 1.52525375e+01 -4.40921411e+00 -2.01132643e+02 | 1.52525375e+01 -4.40921411e+00 -2.01132643e+02 18 -1.85915164e+01 -7.00916914e+01 1.82909201e+02 | -1.85915164e+01 -7.00916914e+01 1.82909201e+02 19 -5.67523135e+01 4.35752698e+00 4.56663445e+01 | -5.67523135e+01 4.35752698e+00 4.56663445e+01 20 6.00912924e+01 7.01433785e+01 -2.74429029e+01 | 6.00912924e+01 7.01433785e+01 -2.74429029e+01 21 1.52525375e+01 -4.40921411e+00 -2.01132643e+02 | 1.52525375e+01 -4.40921411e+00 -2.01132643e+02 22 -1.85915164e+01 -7.00916914e+01 1.82909201e+02 | -1.85915164e+01 -7.00916914e+01 1.82909201e+02 23 -5.67523135e+01 4.35752698e+00 4.56663445e+01 | -5.67523135e+01 4.35752698e+00 4.56663445e+01 24 6.00912924e+01 7.01433785e+01 -2.74429029e+01 | 6.00912924e+01 7.01433785e+01 -2.74429029e+01 25 1.52525375e+01 -4.40921411e+00 -2.01132643e+02 | 1.52525375e+01 -4.40921411e+00 -2.01132643e+02 26 -1.85915164e+01 -7.00916914e+01 1.82909201e+02 | -1.85915164e+01 -7.00916914e+01 1.82909201e+02 27 -5.67523135e+01 4.35752698e+00 4.56663445e+01 | -5.67523135e+01 4.35752698e+00 4.56663445e+01 28 6.00912924e+01 7.01433785e+01 -2.74429029e+01 | 6.00912924e+01 7.01433785e+01 -2.74429029e+01 29 1.52525375e+01 -4.40921411e+00 -2.01132643e+02 | 1.52525375e+01 -4.40921411e+00 -2.01132643e+02 30 -1.85915164e+01 -7.00916914e+01 1.82909201e+02 | -1.85915164e+01 -7.00916914e+01 1.82909201e+02 31 -5.67523135e+01 4.35752698e+00 4.56663445e+01 | -5.67523135e+01 4.35752698e+00 4.56663445e+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)) = 522.368138218 2^p V(r_1,...,r_N) = 522.368138218 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.30421034e+03 6.43003787e+03 1.88636456e+03 | 3.30421034e+03 6.43003787e+03 1.88636456e+03 1 1.16321875e-02 -2.57512270e-02 -7.64990316e-02 | 1.16321875e-02 -2.57512270e-02 -7.64990316e-02 2 3.01623983e+01 -1.84325764e+01 1.11922177e+01 | 3.01623983e+01 -1.84325764e+01 1.11922177e+01 3 -3.33438437e+03 -6.41157954e+03 -1.89748028e+03 | -3.33438437e+03 -6.41157954e+03 -1.89748028e+03 4 3.30421034e+03 6.43003787e+03 1.88636456e+03 | 3.30421034e+03 6.43003787e+03 1.88636456e+03 5 1.16321875e-02 -2.57512270e-02 -7.64990316e-02 | 1.16321875e-02 -2.57512270e-02 -7.64990316e-02 6 3.01623983e+01 -1.84325764e+01 1.11922177e+01 | 3.01623983e+01 -1.84325764e+01 1.11922177e+01 7 -3.33438437e+03 -6.41157954e+03 -1.89748028e+03 | -3.33438437e+03 -6.41157954e+03 -1.89748028e+03 8 3.30421034e+03 6.43003787e+03 1.88636456e+03 | 3.30421034e+03 6.43003787e+03 1.88636456e+03 9 1.16321875e-02 -2.57512270e-02 -7.64990316e-02 | 1.16321875e-02 -2.57512270e-02 -7.64990316e-02 10 3.01623983e+01 -1.84325764e+01 1.11922177e+01 | 3.01623983e+01 -1.84325764e+01 1.11922177e+01 11 -3.33438437e+03 -6.41157954e+03 -1.89748028e+03 | -3.33438437e+03 -6.41157954e+03 -1.89748028e+03 12 3.30421034e+03 6.43003787e+03 1.88636456e+03 | 3.30421034e+03 6.43003787e+03 1.88636456e+03 13 1.16321875e-02 -2.57512270e-02 -7.64990316e-02 | 1.16321875e-02 -2.57512270e-02 -7.64990316e-02 14 3.01623983e+01 -1.84325764e+01 1.11922177e+01 | 3.01623983e+01 -1.84325764e+01 1.11922177e+01 15 -3.33438437e+03 -6.41157954e+03 -1.89748028e+03 | -3.33438437e+03 -6.41157954e+03 -1.89748028e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 45.0549386904 2^p V(r_1,...,r_N) = 45.0549386904 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.56625018e+02 -3.42494062e+02 -5.86863102e+01 | 3.56625018e+02 -3.42494062e+02 -5.86863102e+01 1 1.23758363e+00 2.24486013e+00 -1.99541962e+00 | 1.23758363e+00 2.24486013e+00 -1.99541962e+00 2 -3.39433833e+02 3.25015090e+02 5.78589617e+01 | -3.39433833e+02 3.25015090e+02 5.78589617e+01 3 -1.84287688e+01 1.52341119e+01 2.82276817e+00 | -1.84287688e+01 1.52341119e+01 2.82276817e+00 4 3.56625018e+02 -3.42494062e+02 -5.86863102e+01 | 3.56625018e+02 -3.42494062e+02 -5.86863102e+01 5 1.23758363e+00 2.24486013e+00 -1.99541962e+00 | 1.23758363e+00 2.24486013e+00 -1.99541962e+00 6 -3.39433833e+02 3.25015090e+02 5.78589617e+01 | -3.39433833e+02 3.25015090e+02 5.78589617e+01 7 -1.84287688e+01 1.52341119e+01 2.82276817e+00 | -1.84287688e+01 1.52341119e+01 2.82276817e+00 8 3.56625018e+02 -3.42494062e+02 -5.86863102e+01 | 3.56625018e+02 -3.42494062e+02 -5.86863102e+01 9 1.23758363e+00 2.24486013e+00 -1.99541962e+00 | 1.23758363e+00 2.24486013e+00 -1.99541962e+00 10 -3.39433833e+02 3.25015090e+02 5.78589617e+01 | -3.39433833e+02 3.25015090e+02 5.78589617e+01 11 -1.84287688e+01 1.52341119e+01 2.82276817e+00 | -1.84287688e+01 1.52341119e+01 2.82276817e+00 12 3.56625018e+02 -3.42494062e+02 -5.86863102e+01 | 3.56625018e+02 -3.42494062e+02 -5.86863102e+01 13 1.23758363e+00 2.24486013e+00 -1.99541962e+00 | 1.23758363e+00 2.24486013e+00 -1.99541962e+00 14 -3.39433833e+02 3.25015090e+02 5.78589617e+01 | -3.39433833e+02 3.25015090e+02 5.78589617e+01 15 -1.84287688e+01 1.52341119e+01 2.82276817e+00 | -1.84287688e+01 1.52341119e+01 2.82276817e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 0.0755703306871 2^p V(r_1,...,r_N) = 0.0755703306871 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.79088044e-01 -2.48266338e-01 -5.01286225e-01 | 1.79088044e-01 -2.48266338e-01 -5.01286225e-01 1 -3.05608722e-03 1.22995384e-02 -4.68040531e-02 | -3.05608722e-03 1.22995384e-02 -4.68040531e-02 2 3.57072830e-01 -3.16238611e-01 6.92017411e-01 | 3.57072830e-01 -3.16238611e-01 6.92017411e-01 3 -5.33104786e-01 5.52205410e-01 -1.43927133e-01 | -5.33104786e-01 5.52205410e-01 -1.43927133e-01 4 1.79088044e-01 -2.48266338e-01 -5.01286225e-01 | 1.79088044e-01 -2.48266338e-01 -5.01286225e-01 5 -3.05608722e-03 1.22995384e-02 -4.68040531e-02 | -3.05608722e-03 1.22995384e-02 -4.68040531e-02 6 3.57072830e-01 -3.16238611e-01 6.92017411e-01 | 3.57072830e-01 -3.16238611e-01 6.92017411e-01 7 -5.33104786e-01 5.52205410e-01 -1.43927133e-01 | -5.33104786e-01 5.52205410e-01 -1.43927133e-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)) = 0.0178281879536 2^p V(r_1,...,r_N) = 0.0178281879536 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.80851223e-02 -5.28692860e-02 -5.50642419e-02 | -2.80851223e-02 -5.28692860e-02 -5.50642419e-02 1 1.48616211e-01 1.62175502e-01 -1.24095070e-01 | 1.48616211e-01 1.62175502e-01 -1.24095070e-01 2 6.27783279e-02 -3.53961496e-01 2.27952130e-01 | 6.27783279e-02 -3.53961496e-01 2.27952130e-01 3 -1.83309417e-01 2.44655280e-01 -4.87928189e-02 | -1.83309417e-01 2.44655280e-01 -4.87928189e-02 4 -2.80851223e-02 -5.28692860e-02 -5.50642419e-02 | -2.80851223e-02 -5.28692860e-02 -5.50642419e-02 5 1.48616211e-01 1.62175502e-01 -1.24095070e-01 | 1.48616211e-01 1.62175502e-01 -1.24095070e-01 6 6.27783279e-02 -3.53961496e-01 2.27952130e-01 | 6.27783279e-02 -3.53961496e-01 2.27952130e-01 7 -1.83309417e-01 2.44655280e-01 -4.87928189e-02 | -1.83309417e-01 2.44655280e-01 -4.87928189e-02 8 -2.80851223e-02 -5.28692860e-02 -5.50642419e-02 | -2.80851223e-02 -5.28692860e-02 -5.50642419e-02 9 1.48616211e-01 1.62175502e-01 -1.24095070e-01 | 1.48616211e-01 1.62175502e-01 -1.24095070e-01 10 6.27783279e-02 -3.53961496e-01 2.27952130e-01 | 6.27783279e-02 -3.53961496e-01 2.27952130e-01 11 -1.83309417e-01 2.44655280e-01 -4.87928189e-02 | -1.83309417e-01 2.44655280e-01 -4.87928189e-02 12 -2.80851223e-02 -5.28692860e-02 -5.50642419e-02 | -2.80851223e-02 -5.28692860e-02 -5.50642419e-02 13 1.48616211e-01 1.62175502e-01 -1.24095070e-01 | 1.48616211e-01 1.62175502e-01 -1.24095070e-01 14 6.27783279e-02 -3.53961496e-01 2.27952130e-01 | 6.27783279e-02 -3.53961496e-01 2.27952130e-01 15 -1.83309417e-01 2.44655280e-01 -4.87928189e-02 | -1.83309417e-01 2.44655280e-01 -4.87928189e-02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2514656.10402 2^p V(r_1,...,r_N) = 2514656.10402 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.64669037e+03 -3.01210430e+02 -1.71623251e+03 | 2.64669037e+03 -3.01210430e+02 -1.71623251e+03 1 -8.76901454e-02 -9.60887948e-02 -2.88577462e-01 | -8.76901454e-02 -9.60887948e-02 -2.88577462e-01 2 1.45221055e+08 -2.15258145e+07 5.03250003e+07 | 1.45221055e+08 -2.15258145e+07 5.03250003e+07 3 -1.45223702e+08 2.15261158e+07 -5.03232838e+07 | -1.45223702e+08 2.15261158e+07 -5.03232838e+07 4 2.64669037e+03 -3.01210430e+02 -1.71623251e+03 | 2.64669037e+03 -3.01210430e+02 -1.71623251e+03 5 -8.76901454e-02 -9.60887948e-02 -2.88577462e-01 | -8.76901454e-02 -9.60887948e-02 -2.88577462e-01 6 1.45221055e+08 -2.15258145e+07 5.03250003e+07 | 1.45221055e+08 -2.15258145e+07 5.03250003e+07 7 -1.45223702e+08 2.15261158e+07 -5.03232838e+07 | -1.45223702e+08 2.15261158e+07 -5.03232838e+07 ------------------------------------------------------------------------------------------------------------------------ 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)) = 3111.74755926 2^p V(r_1,...,r_N) = 3111.74755926 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.90821433e+04 8.36214143e+04 6.89224294e+04 | -1.90821433e+04 8.36214143e+04 6.89224294e+04 1 2.27282110e-01 -6.48200774e-02 1.96631863e-01 | 2.27282110e-01 -6.48200774e-02 1.96631863e-01 2 1.90821468e+04 -8.36214049e+04 -6.89224296e+04 | 1.90821468e+04 -8.36214049e+04 -6.89224296e+04 3 -2.30786130e-01 5.54713691e-02 -1.96476777e-01 | -2.30786130e-01 5.54713691e-02 -1.96476777e-01 4 -1.90821433e+04 8.36214143e+04 6.89224294e+04 | -1.90821433e+04 8.36214143e+04 6.89224294e+04 5 2.27282110e-01 -6.48200774e-02 1.96631863e-01 | 2.27282110e-01 -6.48200774e-02 1.96631863e-01 6 1.90821468e+04 -8.36214049e+04 -6.89224296e+04 | 1.90821468e+04 -8.36214049e+04 -6.89224296e+04 7 -2.30786130e-01 5.54713691e-02 -1.96476777e-01 | -2.30786130e-01 5.54713691e-02 -1.96476777e-01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10813.1210078 2^p V(r_1,...,r_N) = 10813.1210078 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.50816665e+04 -3.16843447e+04 -2.22558254e+04 | -1.50816665e+04 -3.16843447e+04 -2.22558254e+04 1 1.69728650e+04 1.52905429e+04 -4.19155704e+03 | 1.69728650e+04 1.52905429e+04 -4.19155704e+03 2 1.10807351e+04 -8.15945550e+03 8.50965215e+03 | 1.10807351e+04 -8.15945550e+03 8.50965215e+03 3 -1.29719336e+04 2.45532573e+04 1.79377303e+04 | -1.29719336e+04 2.45532573e+04 1.79377303e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14969.6154657 2^p V(r_1,...,r_N) = 14969.6154657 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.76402454e+04 -1.10228067e+04 -1.92243647e+04 | -2.76402454e+04 -1.10228067e+04 -1.92243647e+04 1 1.04031635e+04 2.85075579e+04 -3.15724300e+04 | 1.04031635e+04 2.85075579e+04 -3.15724300e+04 2 3.39720992e+04 -2.59560733e+04 3.82669507e+04 | 3.39720992e+04 -2.59560733e+04 3.82669507e+04 3 -1.67350174e+04 8.47132206e+03 1.25298439e+04 | -1.67350174e+04 8.47132206e+03 1.25298439e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17733.8838379 2^p V(r_1,...,r_N) = 17733.8838379 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.19812865e+03 -6.41589404e+04 -7.88358691e+04 | -2.19812865e+03 -6.41589404e+04 -7.88358691e+04 1 1.22728553e+04 8.02206999e+03 -4.63203967e+03 | 1.22728553e+04 8.02206999e+03 -4.63203967e+03 2 4.15165017e+03 -3.38522378e+03 3.32928361e+03 | 4.15165017e+03 -3.38522378e+03 3.32928361e+03 3 -1.42263768e+04 5.95220942e+04 8.01386252e+04 | -1.42263768e+04 5.95220942e+04 8.01386252e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8118.07690021 2^p V(r_1,...,r_N) = 8118.07690021 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.24608048e+04 -1.42753356e+04 -1.22863728e+04 | -1.24608048e+04 -1.42753356e+04 -1.22863728e+04 1 1.03734324e+04 7.86097742e+03 -5.61862993e+03 | 1.03734324e+04 7.86097742e+03 -5.61862993e+03 2 1.29992718e+04 -1.36718799e+04 6.01654000e+03 | 1.29992718e+04 -1.36718799e+04 6.01654000e+03 3 -1.09118993e+04 2.00862381e+04 1.18884627e+04 | -1.09118993e+04 2.00862381e+04 1.18884627e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9318.96540804 2^p V(r_1,...,r_N) = 9318.96540804 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.17283639e+04 -7.95135208e+03 -1.76397325e+04 | -2.17283639e+04 -7.95135208e+03 -1.76397325e+04 1 1.98386282e+04 1.55981064e+04 -1.08949246e+04 | 1.98386282e+04 1.55981064e+04 -1.08949246e+04 2 1.32608740e+04 -1.01648042e+04 1.59854796e+04 | 1.32608740e+04 -1.01648042e+04 1.59854796e+04 3 -1.13711384e+04 2.51804988e+03 1.25491775e+04 | -1.13711384e+04 2.51804988e+03 1.25491775e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8039.02576536 2^p V(r_1,...,r_N) = 8039.02576536 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.29849830e+03 -7.88205649e+03 -5.49677423e+03 | -8.29849830e+03 -7.88205649e+03 -5.49677423e+03 1 1.98406678e+04 5.97315804e+03 -2.21915443e+04 | 1.98406678e+04 5.97315804e+03 -2.21915443e+04 2 6.26485990e+03 -7.10725763e+03 9.70009566e+03 | 6.26485990e+03 -7.10725763e+03 9.70009566e+03 3 -1.78070294e+04 9.01615608e+03 1.79882228e+04 | -1.78070294e+04 9.01615608e+03 1.79882228e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17043.5383615 2^p V(r_1,...,r_N) = 17043.5383615 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.20156011e+03 -9.51481045e+03 -1.28317073e+04 | -7.20156011e+03 -9.51481045e+03 -1.28317073e+04 1 6.20192142e+04 1.91109921e+04 -5.65082684e+04 | 6.20192142e+04 1.91109921e+04 -5.65082684e+04 2 6.74881262e+03 -9.66266728e+03 4.24427040e+03 | 6.74881262e+03 -9.66266728e+03 4.24427040e+03 3 -6.15664668e+04 6.64856675e+01 6.50957053e+04 | -6.15664668e+04 6.64856675e+01 6.50957053e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8.19267447919 2^p V(r_1,...,r_N) = 8.19267447919 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.12927584e+01 -2.35570904e+00 -9.03842591e+00 | -1.12927584e+01 -2.35570904e+00 -9.03842591e+00 1 1.74392860e+01 1.75916928e+01 -2.76704681e+01 | 1.74392860e+01 1.75916928e+01 -2.76704681e+01 2 9.00315847e+00 -2.18776789e+01 2.02935900e+01 | 9.00315847e+00 -2.18776789e+01 2.02935900e+01 3 -1.51496861e+01 6.64169518e+00 1.64153040e+01 | -1.51496861e+01 6.64169518e+00 1.64153040e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9.15221619101 2^p V(r_1,...,r_N) = 9.15221619101 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.20521379e+01 -3.71124228e+00 -3.03340764e+01 | -3.20521379e+01 -3.71124228e+00 -3.03340764e+01 1 7.42880722e+00 2.96129846e+00 -1.06532255e+01 | 7.42880722e+00 2.96129846e+00 -1.06532255e+01 2 3.60820395e+01 -1.05291558e+01 2.99774274e+01 | 3.60820395e+01 -1.05291558e+01 2.99774274e+01 3 -1.14587088e+01 1.12790996e+01 1.10098744e+01 | -1.14587088e+01 1.12790996e+01 1.10098744e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.18086076785 2^p V(r_1,...,r_N) = 5.18086076785 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.38504136e+01 -1.61269903e+01 -6.76771078e+00 | -1.38504136e+01 -1.61269903e+01 -6.76771078e+00 1 1.63087040e+01 1.89835207e+01 -3.08719735e+00 | 1.63087040e+01 1.89835207e+01 -3.08719735e+00 2 6.07679249e+00 -8.20041768e+00 6.14853467e+00 | 6.07679249e+00 -8.20041768e+00 6.14853467e+00 3 -8.53508281e+00 5.34388728e+00 3.70637345e+00 | -8.53508281e+00 5.34388728e+00 3.70637345e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16.3777407446 2^p V(r_1,...,r_N) = 16.3777407446 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.15871034e+01 -3.14677789e+01 -2.47005737e+01 | -3.15871034e+01 -3.14677789e+01 -2.47005737e+01 1 6.58478764e+01 3.32198455e+01 -3.04361659e+01 | 6.58478764e+01 3.32198455e+01 -3.04361659e+01 2 1.03257999e+01 -1.12330669e+01 1.58521920e+01 | 1.03257999e+01 -1.12330669e+01 1.58521920e+01 3 -4.45865729e+01 9.48100033e+00 3.92845476e+01 | -4.45865729e+01 9.48100033e+00 3.92845476e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.46299458649 2^p V(r_1,...,r_N) = 1.46299458649 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.96542374e+00 -3.27476156e+00 -1.39696814e+00 | -1.96542374e+00 -3.27476156e+00 -1.39696814e+00 1 3.88675911e+00 1.97455560e+00 -6.43388069e+00 | 3.88675911e+00 1.97455560e+00 -6.43388069e+00 2 9.58266262e-01 -2.51161087e+00 3.33197964e+00 | 9.58266262e-01 -2.51161087e+00 3.33197964e+00 3 -2.87960163e+00 3.81181683e+00 4.49886919e+00 | -2.87960163e+00 3.81181683e+00 4.49886919e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.4119536483 2^p V(r_1,...,r_N) = 5.4119536483 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.01623537e+01 -1.60434545e+01 -8.58915237e+00 | -1.01623537e+01 -1.60434545e+01 -8.58915237e+00 1 1.19251852e+01 1.47410622e+01 -3.25390951e+00 | 1.19251852e+01 1.47410622e+01 -3.25390951e+00 2 1.06234848e+01 -8.30735518e+00 5.47583725e+00 | 1.06234848e+01 -8.30735518e+00 5.47583725e+00 3 -1.23863163e+01 9.60974748e+00 6.36722463e+00 | -1.23863163e+01 9.60974748e+00 6.36722463e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 27.1379608323 2^p V(r_1,...,r_N) = 27.1379608323 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.59162053e+00 -5.22954403e+01 -5.50653069e+01 | -8.59162053e+00 -5.22954403e+01 -5.50653069e+01 1 7.26819449e+00 8.80689607e+01 -8.63609935e+01 | 7.26819449e+00 8.80689607e+01 -8.63609935e+01 2 1.11672736e+01 -8.72553182e+01 8.87602486e+01 | 1.11672736e+01 -8.72553182e+01 8.87602486e+01 3 -9.84384759e+00 5.14817977e+01 5.26660519e+01 | -9.84384759e+00 5.14817977e+01 5.26660519e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6733.39710108 2^p V(r_1,...,r_N) = 6733.39710108 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.85027791e+03 -5.34574710e+03 -7.49591575e+03 | -6.85027791e+03 -5.34574710e+03 -7.49591575e+03 1 4.09593448e+03 4.97374394e+03 -4.23595041e+03 | 4.09593448e+03 4.97374394e+03 -4.23595041e+03 2 2.01908753e+04 -1.67926173e+04 1.00129657e+04 | 2.01908753e+04 -1.67926173e+04 1.00129657e+04 3 -1.74365319e+04 1.71646205e+04 1.71890043e+03 | -1.74365319e+04 1.71646205e+04 1.71890043e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20215.7649823 2^p V(r_1,...,r_N) = 20215.7649823 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.74941499e+04 -2.16483132e+04 -6.79579550e+03 | -1.74941499e+04 -2.16483132e+04 -6.79579550e+03 1 2.41475232e+04 5.08752971e+04 -6.79371172e+04 | 2.41475232e+04 5.08752971e+04 -6.79371172e+04 2 2.26121603e+04 -4.27369431e+04 4.04160162e+04 | 2.26121603e+04 -4.27369431e+04 4.04160162e+04 3 -2.92655336e+04 1.35099592e+04 3.43168965e+04 | -2.92655336e+04 1.35099592e+04 3.43168965e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 55619.4633457 2^p V(r_1,...,r_N) = 55619.4633457 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.95321907e+04 -2.93044747e+04 -3.13226616e+04 | -3.95321907e+04 -2.93044747e+04 -3.13226616e+04 1 1.68604551e+05 6.36922256e+04 -1.96727414e+05 | 1.68604551e+05 6.36922256e+04 -1.96727414e+05 2 5.50469080e+04 -8.21692101e+04 2.59477516e+04 | 5.50469080e+04 -8.21692101e+04 2.59477516e+04 3 -1.84119268e+05 4.77814592e+04 2.02102324e+05 | -1.84119268e+05 4.77814592e+04 2.02102324e+05 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5335.08651146 2^p V(r_1,...,r_N) = 5335.08651146 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.44992581e+04 -1.41611018e+04 -2.43759224e+03 | -1.44992581e+04 -1.41611018e+04 -2.43759224e+03 1 1.59523879e+04 1.36271946e+04 -7.39931021e+03 | 1.59523879e+04 1.36271946e+04 -7.39931021e+03 2 2.89513278e+03 -2.64714723e+03 3.84853114e+03 | 2.89513278e+03 -2.64714723e+03 3.84853114e+03 3 -4.34826261e+03 3.18105437e+03 5.98837131e+03 | -4.34826261e+03 3.18105437e+03 5.98837131e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11101.6972485 2^p V(r_1,...,r_N) = 11101.6972485 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.15043647e+04 -2.97422510e+04 -1.58078861e+04 | -3.15043647e+04 -2.97422510e+04 -1.58078861e+04 1 1.86449475e+04 2.75769275e+04 -9.70004509e+03 | 1.86449475e+04 2.75769275e+04 -9.70004509e+03 2 1.98513932e+04 -4.50898252e+03 2.15697111e+04 | 1.98513932e+04 -4.50898252e+03 2.15697111e+04 3 -6.99197604e+03 6.67430602e+03 3.93822010e+03 | -6.99197604e+03 6.67430602e+03 3.93822010e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2484.55614141 2^p V(r_1,...,r_N) = 2484.55614141 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.92654125e+03 -2.43032838e+03 -1.30016398e+03 | -1.92654125e+03 -2.43032838e+03 -1.30016398e+03 1 1.64056279e+03 2.71179608e+03 -2.67995061e+03 | 1.64056279e+03 2.71179608e+03 -2.67995061e+03 2 6.72792635e+03 -4.95818564e+03 2.69886249e+03 | 6.72792635e+03 -4.95818564e+03 2.69886249e+03 3 -6.44194789e+03 4.67671793e+03 1.28125210e+03 | -6.44194789e+03 4.67671793e+03 1.28125210e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17229.2562316 2^p V(r_1,...,r_N) = 17229.2562316 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.37530063e+04 -1.42381099e+04 -4.49665508e+04 | -3.37530063e+04 -1.42381099e+04 -4.49665508e+04 1 3.49849188e+03 5.61479158e+03 -5.07878845e+03 | 3.49849188e+03 5.61479158e+03 -5.07878845e+03 2 6.84259950e+04 -2.40664065e+04 3.89693122e+04 | 6.84259950e+04 -2.40664065e+04 3.89693122e+04 3 -3.81714806e+04 3.26897249e+04 1.10760270e+04 | -3.81714806e+04 3.26897249e+04 1.10760270e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1972.85256163 2^p V(r_1,...,r_N) = 1972.85256163 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.10904688e+03 -8.09982282e+03 -1.39784594e+03 | -7.10904688e+03 -8.09982282e+03 -1.39784594e+03 1 5.20303519e+03 7.16383990e+03 -3.12292940e+03 | 5.20303519e+03 7.16383990e+03 -3.12292940e+03 2 2.80509998e+03 8.24093917e+01 3.84727557e+03 | 2.80509998e+03 8.24093917e+01 3.84727557e+03 3 -8.99088288e+02 8.53573525e+02 6.73499780e+02 | -8.99088288e+02 8.53573525e+02 6.73499780e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1498.4527866 2^p V(r_1,...,r_N) = 1498.4527866 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.81437289e+03 -1.53705402e+03 -5.01629276e+03 | -5.81437289e+03 -1.53705402e+03 -5.01629276e+03 1 1.27232269e+03 1.44915632e+03 -9.26020709e+02 | 1.27232269e+03 1.44915632e+03 -9.26020709e+02 2 5.44314960e+03 -1.58202536e+03 3.90705083e+03 | 5.44314960e+03 -1.58202536e+03 3.90705083e+03 3 -9.01099395e+02 1.66992306e+03 2.03526264e+03 | -9.01099395e+02 1.66992306e+03 2.03526264e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 794.222623209 2^p V(r_1,...,r_N) = 794.222623209 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.83484801e+02 -1.30227939e+02 -3.99258632e+02 | -5.83484801e+02 -1.30227939e+02 -3.99258632e+02 1 2.95676116e+03 1.40982952e+02 -3.23848023e+03 | 2.95676116e+03 1.40982952e+02 -3.23848023e+03 2 5.06344331e+02 -1.10263412e+03 1.18021008e+03 | 5.06344331e+02 -1.10263412e+03 1.18021008e+03 3 -2.87962069e+03 1.09187911e+03 2.45752879e+03 | -2.87962069e+03 1.09187911e+03 2.45752879e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 158.23324549 2^p V(r_1,...,r_N) = 158.23324549 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.82452086e+02 -9.70481057e+01 -5.19884855e+02 | -6.82452086e+02 -9.70481057e+01 -5.19884855e+02 1 2.08403245e+02 1.12434442e+02 -2.25253132e+02 | 2.08403245e+02 1.12434442e+02 -2.25253132e+02 2 6.21497434e+02 -2.14444448e+02 4.41190060e+02 | 6.21497434e+02 -2.14444448e+02 4.41190060e+02 3 -1.47448593e+02 1.99058111e+02 3.03947927e+02 | -1.47448593e+02 1.99058111e+02 3.03947927e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 423.068650617 2^p V(r_1,...,r_N) = 423.068650617 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.74487153e+02 -1.72281855e+02 -3.02428245e+02 | -2.74487153e+02 -1.72281855e+02 -3.02428245e+02 1 8.58633043e+02 1.05528606e+03 -1.39766435e+03 | 8.58633043e+02 1.05528606e+03 -1.39766435e+03 2 6.97332608e+02 -1.12886654e+03 7.82832392e+02 | 6.97332608e+02 -1.12886654e+03 7.82832392e+02 3 -1.28147850e+03 2.45862340e+02 9.17260205e+02 | -1.28147850e+03 2.45862340e+02 9.17260205e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 280.879025612 2^p V(r_1,...,r_N) = 280.879025612 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.91885889e+02 -3.89674258e+02 -4.01600327e+02 | -5.91885889e+02 -3.89674258e+02 -4.01600327e+02 1 6.60936884e+02 1.04862407e+03 -7.20751434e+02 | 6.60936884e+02 1.04862407e+03 -7.20751434e+02 2 1.58526650e+02 -8.13295868e+02 9.56810705e+02 | 1.58526650e+02 -8.13295868e+02 9.56810705e+02 3 -2.27577645e+02 1.54346057e+02 1.65541056e+02 | -2.27577645e+02 1.54346057e+02 1.65541056e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 117.60048906 2^p V(r_1,...,r_N) = 117.60048906 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.88038688e+02 -1.61111685e+02 -4.54154194e+02 | -4.88038688e+02 -1.61111685e+02 -4.54154194e+02 1 1.36545615e+02 1.94726965e+02 -1.51893892e+02 | 1.36545615e+02 1.94726965e+02 -1.51893892e+02 2 4.25281353e+02 -1.84912929e+02 5.20110567e+02 | 4.25281353e+02 -1.84912929e+02 5.20110567e+02 3 -7.37882797e+01 1.51297650e+02 8.59375181e+01 | -7.37882797e+01 1.51297650e+02 8.59375181e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 265.876534156 2^p V(r_1,...,r_N) = 265.876534156 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.27227853e+02 -1.82852733e+02 -2.62943271e+02 | -3.27227853e+02 -1.82852733e+02 -2.62943271e+02 1 3.83033412e+02 7.25707893e+02 -8.01988718e+02 | 3.83033412e+02 7.25707893e+02 -8.01988718e+02 2 3.03129423e+02 -7.59266169e+02 7.53047646e+02 | 3.03129423e+02 -7.59266169e+02 7.53047646e+02 3 -3.58934982e+02 2.16411009e+02 3.11884343e+02 | -3.58934982e+02 2.16411009e+02 3.11884343e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 894.07065152 2^p V(r_1,...,r_N) = 894.07065152 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.62248507e+03 -1.42878443e+03 -3.01737851e+03 | -1.62248507e+03 -1.42878443e+03 -3.01737851e+03 1 6.45804424e+02 4.98075103e+02 -3.52781789e+02 | 6.45804424e+02 4.98075103e+02 -3.52781789e+02 2 2.30360603e+03 -1.35522252e+03 2.10055263e+03 | 2.30360603e+03 -1.35522252e+03 2.10055263e+03 3 -1.32692538e+03 2.28593185e+03 1.26960767e+03 | -1.32692538e+03 2.28593185e+03 1.26960767e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 481.483121619 2^p V(r_1,...,r_N) = 481.483121619 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.42325757e+01 -5.76590570e+01 -6.32384199e+01 | -3.42325757e+01 -5.76590570e+01 -6.32384199e+01 1 -5.62975670e+01 2.51008332e+03 -2.11136554e+03 | -5.62975670e+01 2.51008332e+03 -2.11136554e+03 2 3.53376689e+02 -2.54181328e+03 1.99823073e+03 | 3.53376689e+02 -2.54181328e+03 1.99823073e+03 3 -2.62846547e+02 8.93890205e+01 1.76373228e+02 | -2.62846547e+02 8.93890205e+01 1.76373228e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 45.7148239931 2^p V(r_1,...,r_N) = 45.7148239931 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.27735549e+01 -4.01970126e+01 -6.87314342e+01 | -9.27735549e+01 -4.01970126e+01 -6.87314342e+01 1 5.69124754e+01 9.47738235e+01 -7.30273639e+01 | 5.69124754e+01 9.47738235e+01 -7.30273639e+01 2 1.41002006e+02 -1.80450730e+02 1.11983668e+02 | 1.41002006e+02 -1.80450730e+02 1.11983668e+02 3 -1.05140927e+02 1.25873919e+02 2.97751297e+01 | -1.05140927e+02 1.25873919e+02 2.97751297e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 794.909753056 2^p V(r_1,...,r_N) = 794.909753056 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.92127867e+03 -2.97884563e+03 -1.37049835e+03 | -1.92127867e+03 -2.97884563e+03 -1.37049835e+03 1 2.07402435e+03 2.00574975e+03 -6.99871151e+02 | 2.07402435e+03 2.00574975e+03 -6.99871151e+02 2 5.43653503e+02 -4.76448916e+02 5.60461102e+02 | 5.43653503e+02 -4.76448916e+02 5.60461102e+02 3 -6.96399183e+02 1.44954480e+03 1.50990840e+03 | -6.96399183e+02 1.44954480e+03 1.50990840e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2243.65234335 2^p V(r_1,...,r_N) = 2243.65234335 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.84388694e+03 -3.75495784e+03 -1.76829485e+03 | -1.84388694e+03 -3.75495784e+03 -1.76829485e+03 1 7.29908205e+03 4.55145982e+03 -7.17208817e+03 | 7.29908205e+03 4.55145982e+03 -7.17208817e+03 2 1.40208938e+03 -2.10478981e+03 2.84273229e+03 | 1.40208938e+03 -2.10478981e+03 2.84273229e+03 3 -6.85728450e+03 1.30828783e+03 6.09765074e+03 | -6.85728450e+03 1.30828783e+03 6.09765074e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 122.570910831 2^p V(r_1,...,r_N) = 122.570910831 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.94602729e+02 -8.07388192e+01 -4.48372443e+02 | -4.94602729e+02 -8.07388192e+01 -4.48372443e+02 1 1.34253972e+02 1.33520036e+02 -8.62383949e+01 | 1.34253972e+02 1.33520036e+02 -8.62383949e+01 2 4.00906579e+02 -1.66690127e+02 4.38951948e+02 | 4.00906579e+02 -1.66690127e+02 4.38951948e+02 3 -4.05578212e+01 1.13908910e+02 9.56588893e+01 | -4.05578212e+01 1.13908910e+02 9.56588893e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1448.51539613 2^p V(r_1,...,r_N) = 1448.51539613 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.41234157e+03 -4.26427881e+03 -1.30324736e+03 | -5.41234157e+03 -4.26427881e+03 -1.30324736e+03 1 5.32423061e+03 4.75084779e+03 -6.05873149e+02 | 5.32423061e+03 4.75084779e+03 -6.05873149e+02 2 1.76755003e+03 -2.01909352e+03 9.49022339e+02 | 1.76755003e+03 -2.01909352e+03 9.49022339e+02 3 -1.67943907e+03 1.53252454e+03 9.60098174e+02 | -1.67943907e+03 1.53252454e+03 9.60098174e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 87.3144462613 2^p V(r_1,...,r_N) = 87.3144462613 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.71527385e+01 -3.64921612e+01 -4.45180684e+01 | -4.71527385e+01 -3.64921612e+01 -4.45180684e+01 1 4.52192419e+01 1.40538737e+02 -1.68196625e+02 | 4.52192419e+01 1.40538737e+02 -1.68196625e+02 2 2.70495114e+02 -3.27690875e+02 7.78451037e+01 | 2.70495114e+02 -3.27690875e+02 7.78451037e+01 3 -2.68561618e+02 2.23644298e+02 1.34869589e+02 | -2.68561618e+02 2.23644298e+02 1.34869589e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 52.7101231851 2^p V(r_1,...,r_N) = 52.7101231851 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.05659523e+01 -3.76370928e+01 -4.73727422e+01 | -4.05659523e+01 -3.76370928e+01 -4.73727422e+01 1 7.55738832e+01 9.74137178e+01 -1.31352661e+02 | 7.55738832e+01 9.74137178e+01 -1.31352661e+02 2 7.79826504e+01 -1.91863418e+02 7.89113050e+01 | 7.79826504e+01 -1.91863418e+02 7.89113050e+01 3 -1.12990581e+02 1.32086793e+02 9.98140985e+01 | -1.12990581e+02 1.32086793e+02 9.98140985e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 183.46834468 2^p V(r_1,...,r_N) = 183.46834468 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.05258962e+02 -3.23624763e+02 -1.82459836e+02 | -2.05258962e+02 -3.23624763e+02 -1.82459836e+02 1 2.30676071e+02 2.15822935e+02 -1.69539160e+02 | 2.30676071e+02 2.15822935e+02 -1.69539160e+02 2 5.05098075e+02 -4.13363517e+02 1.52044690e+02 | 5.05098075e+02 -4.13363517e+02 1.52044690e+02 3 -5.30515184e+02 5.21165345e+02 1.99954306e+02 | -5.30515184e+02 5.21165345e+02 1.99954306e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 833.058517309 2^p V(r_1,...,r_N) = 833.058517309 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.26091087e+03 -3.89498509e+03 -4.56588507e+02 | -3.26091087e+03 -3.89498509e+03 -4.56588507e+02 1 3.43229250e+03 3.87779505e+03 -3.49806156e+02 | 3.43229250e+03 3.87779505e+03 -3.49806156e+02 2 3.44608630e+02 -3.37768011e+02 1.82616928e+02 | 3.44608630e+02 -3.37768011e+02 1.82616928e+02 3 -5.15990260e+02 3.54958058e+02 6.23777735e+02 | -5.15990260e+02 3.54958058e+02 6.23777735e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31.3434033429 2^p V(r_1,...,r_N) = 31.3434033429 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.92670637e+01 -2.00836495e+01 -4.69438429e+01 | -4.92670637e+01 -2.00836495e+01 -4.69438429e+01 1 2.28198019e+01 1.09726824e+02 -1.00321935e+02 | 2.28198019e+01 1.09726824e+02 -1.00321935e+02 2 5.43743874e+01 -1.15640144e+02 1.31993062e+02 | 5.43743874e+01 -1.15640144e+02 1.31993062e+02 3 -2.79271256e+01 2.59969691e+01 1.52727157e+01 | -2.79271256e+01 2.59969691e+01 1.52727157e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 125.326867115 2^p V(r_1,...,r_N) = 125.326867115 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.44837750e+02 -1.78696770e+02 -1.75718667e+02 | -2.44837750e+02 -1.78696770e+02 -1.75718667e+02 1 3.35813541e+02 1.75725282e+02 -3.05954206e+02 | 3.35813541e+02 1.75725282e+02 -3.05954206e+02 2 1.71384631e+02 -9.08480773e+01 2.29463459e+02 | 1.71384631e+02 -9.08480773e+01 2.29463459e+02 3 -2.62360421e+02 9.38195653e+01 2.52209413e+02 | -2.62360421e+02 9.38195653e+01 2.52209413e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1387.62278365 2^p V(r_1,...,r_N) = 1387.62278365 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.39228418e+02 -4.08116071e+03 -5.16557003e+03 | -4.39228418e+02 -4.08116071e+03 -5.16557003e+03 1 7.51183278e+02 1.25954656e+03 -1.13016394e+03 | 7.51183278e+02 1.25954656e+03 -1.13016394e+03 2 1.32561537e+03 -1.49585935e+03 1.24616128e+03 | 1.32561537e+03 -1.49585935e+03 1.24616128e+03 3 -1.63757023e+03 4.31747350e+03 5.04957269e+03 | -1.63757023e+03 4.31747350e+03 5.04957269e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2873.08595865 2^p V(r_1,...,r_N) = 2873.08595865 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.00798027e+03 -3.99332757e+03 -7.46309265e+03 | -6.00798027e+03 -3.99332757e+03 -7.46309265e+03 1 1.88610115e+03 6.12716755e+03 -5.30976140e+03 | 1.88610115e+03 6.12716755e+03 -5.30976140e+03 2 5.64612741e+03 -4.88266233e+03 1.09458398e+04 | 5.64612741e+03 -4.88266233e+03 1.09458398e+04 3 -1.52424829e+03 2.74882234e+03 1.82701428e+03 | -1.52424829e+03 2.74882234e+03 1.82701428e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 773.96780204 2^p V(r_1,...,r_N) = 773.96780204 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.72855380e+03 -1.93594009e+03 -1.83319164e+03 | -2.72855380e+03 -1.93594009e+03 -1.83319164e+03 1 1.60650976e+03 1.46635233e+03 -5.79112329e+02 | 1.60650976e+03 1.46635233e+03 -5.79112329e+02 2 1.43196063e+03 -3.37230410e+02 1.80109362e+03 | 1.43196063e+03 -3.37230410e+02 1.80109362e+03 3 -3.09916584e+02 8.06818174e+02 6.11210350e+02 | -3.09916584e+02 8.06818174e+02 6.11210350e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1961.7986653 2^p V(r_1,...,r_N) = 1961.7986653 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.67858283e+02 -2.89504501e+03 -3.11712976e+03 | -6.67858283e+02 -2.89504501e+03 -3.11712976e+03 1 4.68656461e+03 4.10861971e+03 -4.44732279e+03 | 4.68656461e+03 4.10861971e+03 -4.44732279e+03 2 1.16126644e+03 -3.07831785e+03 2.24448801e+03 | 1.16126644e+03 -3.07831785e+03 2.24448801e+03 3 -5.17997277e+03 1.86474315e+03 5.31996454e+03 | -5.17997277e+03 1.86474315e+03 5.31996454e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 270.712262816 2^p V(r_1,...,r_N) = 270.712262816 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.96141308e+02 -6.85206582e+02 -8.40986794e+02 | -7.96141308e+02 -6.85206582e+02 -8.40986794e+02 1 3.98881137e+02 3.90715378e+02 -1.77109542e+02 | 3.98881137e+02 3.90715378e+02 -1.77109542e+02 2 5.71688462e+02 -2.17036509e+02 5.03117577e+02 | 5.71688462e+02 -2.17036509e+02 5.03117577e+02 3 -1.74428291e+02 5.11527713e+02 5.14978759e+02 | -1.74428291e+02 5.11527713e+02 5.14978759e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 504.339728918 2^p V(r_1,...,r_N) = 504.339728918 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.88259740e+03 -1.34117959e+03 -9.79104153e+02 | -1.88259740e+03 -1.34117959e+03 -9.79104153e+02 1 8.78797405e+02 1.34611436e+03 -4.34702126e+02 | 8.78797405e+02 1.34611436e+03 -4.34702126e+02 2 1.22566763e+03 -2.53420696e+02 1.03082138e+03 | 1.22566763e+03 -2.53420696e+02 1.03082138e+03 3 -2.21867632e+02 2.48485923e+02 3.82984899e+02 | -2.21867632e+02 2.48485923e+02 3.82984899e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1181.27293994 2^p V(r_1,...,r_N) = 1181.27293994 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.69639371e+03 -8.63762729e+02 -2.65814695e+03 | -1.69639371e+03 -8.63762729e+02 -2.65814695e+03 1 4.81893145e+02 4.66355856e+02 -5.41468733e+02 | 4.81893145e+02 4.66355856e+02 -5.41468733e+02 2 4.52693165e+03 -2.81510505e+03 2.50039409e+03 | 4.52693165e+03 -2.81510505e+03 2.50039409e+03 3 -3.31243108e+03 3.21251193e+03 6.99221592e+02 | -3.31243108e+03 3.21251193e+03 6.99221592e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2065.02164581 2^p V(r_1,...,r_N) = 2065.02164581 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.27374785e+03 -1.61313401e+03 -3.30361170e+03 | -3.27374785e+03 -1.61313401e+03 -3.30361170e+03 1 2.09345744e+03 1.97421105e+03 -2.76008434e+03 | 2.09345744e+03 1.97421105e+03 -2.76008434e+03 2 3.73327623e+03 -2.08193582e+03 4.40119463e+03 | 3.73327623e+03 -2.08193582e+03 4.40119463e+03 3 -2.55298582e+03 1.72085878e+03 1.66250141e+03 | -2.55298582e+03 1.72085878e+03 1.66250141e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17259.6340731 2^p V(r_1,...,r_N) = 17259.6340731 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.58538134e+04 -2.92660468e+04 -2.66969828e+04 | -4.58538134e+04 -2.92660468e+04 -2.66969828e+04 1 3.77890257e+04 3.09283515e+04 -2.45622790e+04 | 3.77890257e+04 3.09283515e+04 -2.45622790e+04 2 2.47683369e+04 -9.42117989e+03 2.97407354e+04 | 2.47683369e+04 -9.42117989e+03 2.97407354e+04 3 -1.67035492e+04 7.75887519e+03 2.15185264e+04 | -1.67035492e+04 7.75887519e+03 2.15185264e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9067.87092623 2^p V(r_1,...,r_N) = 9067.87092623 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.56165743e+03 -1.52367144e+04 -1.34444602e+04 | -6.56165743e+03 -1.52367144e+04 -1.34444602e+04 1 7.39557127e+03 9.49236248e+03 -1.41091002e+04 | 7.39557127e+03 9.49236248e+03 -1.41091002e+04 2 1.36194906e+04 -1.10728032e+04 1.13015468e+04 | 1.36194906e+04 -1.10728032e+04 1.13015468e+04 3 -1.44534045e+04 1.68171551e+04 1.62520136e+04 | -1.44534045e+04 1.68171551e+04 1.62520136e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1780.27561739 2^p V(r_1,...,r_N) = 1780.27561739 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.00785868e+03 -3.06913623e+03 -1.10941465e+03 | -3.00785868e+03 -3.06913623e+03 -1.10941465e+03 1 3.68712901e+03 3.92093405e+03 -2.54007186e+03 | 3.68712901e+03 3.92093405e+03 -2.54007186e+03 2 1.07777447e+03 -1.91700851e+03 1.75683366e+03 | 1.07777447e+03 -1.91700851e+03 1.75683366e+03 3 -1.75704481e+03 1.06521069e+03 1.89265284e+03 | -1.75704481e+03 1.06521069e+03 1.89265284e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16342.6136153 2^p V(r_1,...,r_N) = 16342.6136153 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.03665209e+04 -1.35398625e+04 -3.66176831e+04 | -3.03665209e+04 -1.35398625e+04 -3.66176831e+04 1 1.43072690e+04 2.58905272e+04 -2.21205945e+04 | 1.43072690e+04 2.58905272e+04 -2.21205945e+04 2 3.24496717e+04 -2.37737255e+04 4.82117030e+04 | 3.24496717e+04 -2.37737255e+04 4.82117030e+04 3 -1.63904197e+04 1.14230609e+04 1.05265746e+04 | -1.63904197e+04 1.14230609e+04 1.05265746e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10340.0755102 2^p V(r_1,...,r_N) = 10340.0755102 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.33276564e+04 -1.24568579e+04 -2.55119929e+04 | -2.33276564e+04 -1.24568579e+04 -2.55119929e+04 1 3.51636437e+03 9.09334547e+03 -7.11401910e+03 | 3.51636437e+03 9.09334547e+03 -7.11401910e+03 2 3.29857208e+04 -5.17209538e+03 2.50639418e+04 | 3.29857208e+04 -5.17209538e+03 2.50639418e+04 3 -1.31744288e+04 8.53560777e+03 7.56207027e+03 | -1.31744288e+04 8.53560777e+03 7.56207027e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13214.9298878 2^p V(r_1,...,r_N) = 13214.9298878 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.51448960e+04 -1.54592310e+04 -3.88301852e+03 | -1.51448960e+04 -1.54592310e+04 -3.88301852e+03 1 2.67038143e+04 2.08868918e+04 -3.87229513e+04 | 2.67038143e+04 2.08868918e+04 -3.87229513e+04 2 1.04280232e+04 -1.79387497e+04 1.83279249e+04 | 1.04280232e+04 -1.79387497e+04 1.83279249e+04 3 -2.19869415e+04 1.25110888e+04 2.42780449e+04 | -2.19869415e+04 1.25110888e+04 2.42780449e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.218344220513 2^p V(r_1,...,r_N) = 0.218344220513 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.42973331e-01 -1.68942882e-01 -3.61649805e-01 | -3.42973331e-01 -1.68942882e-01 -3.61649805e-01 1 9.56491906e-01 -2.61530803e-02 -1.10701022e+00 | 9.56491906e-01 -2.61530803e-02 -1.10701022e+00 2 7.91740014e-01 -7.85270897e-01 5.46199195e-01 | 7.91740014e-01 -7.85270897e-01 5.46199195e-01 3 -1.40525859e+00 9.80366859e-01 9.22460828e-01 | -1.40525859e+00 9.80366859e-01 9.22460828e-01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.774204008157 2^p V(r_1,...,r_N) = 0.774204008157 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.63382166e+00 -4.57007464e+00 1.35241805e-01 | -4.63382166e+00 -4.57007464e+00 1.35241805e-01 1 4.31034261e+00 4.71789922e+00 -1.11774165e+00 | 4.31034261e+00 4.71789922e+00 -1.11774165e+00 2 4.66136682e-01 -3.63683966e-01 7.09239254e-01 | 4.66136682e-01 -3.63683966e-01 7.09239254e-01 3 -1.42657628e-01 2.15859391e-01 2.73260590e-01 | -1.42657628e-01 2.15859391e-01 2.73260590e-01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.04543083717 2^p V(r_1,...,r_N) = 1.04543083717 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.79813931e+00 -2.02544435e+00 -2.61923580e+00 | -1.79813931e+00 -2.02544435e+00 -2.61923580e+00 1 5.87222221e-01 1.15847783e+00 -1.00845516e+00 | 5.87222221e-01 1.15847783e+00 -1.00845516e+00 2 4.47056856e+00 -3.11194786e+00 1.32758009e+00 | 4.47056856e+00 -3.11194786e+00 1.32758009e+00 3 -3.25965147e+00 3.97891438e+00 2.30011086e+00 | -3.25965147e+00 3.97891438e+00 2.30011086e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.281187163144 2^p V(r_1,...,r_N) = 0.281187163144 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.42346925e-01 -1.91337293e+00 -9.83723695e-01 | -9.42346925e-01 -1.91337293e+00 -9.83723695e-01 1 1.08323398e+00 1.03314345e+00 -4.89399325e-01 | 1.08323398e+00 1.03314345e+00 -4.89399325e-01 2 1.99659481e-01 -2.69571614e-01 4.88275102e-01 | 1.99659481e-01 -2.69571614e-01 4.88275102e-01 3 -3.40546532e-01 1.14980110e+00 9.84847918e-01 | -3.40546532e-01 1.14980110e+00 9.84847918e-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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.518274537382 2^p V(r_1,...,r_N) = 0.518274537382 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.74768105e+00 -3.83778257e-01 -1.36226382e+00 | -1.74768105e+00 -3.83778257e-01 -1.36226382e+00 1 4.57005022e-01 5.38722813e-01 -3.74267379e-01 | 4.57005022e-01 5.38722813e-01 -3.74267379e-01 2 2.69522470e+00 -2.32094127e+00 8.44841273e-01 | 2.69522470e+00 -2.32094127e+00 8.44841273e-01 3 -1.40454867e+00 2.16599671e+00 8.91689924e-01 | -1.40454867e+00 2.16599671e+00 8.91689924e-01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.24554326337 2^p V(r_1,...,r_N) = 4.24554326337 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.04501205e+01 -2.76191859e+00 -2.32668640e+01 | -2.04501205e+01 -2.76191859e+00 -2.32668640e+01 1 1.20408995e+00 1.51069960e+00 -9.08138615e-01 | 1.20408995e+00 1.51069960e+00 -9.08138615e-01 2 2.19734247e+01 -3.02953621e+00 2.19167100e+01 | 2.19734247e+01 -3.02953621e+00 2.19167100e+01 3 -2.72739410e+00 4.28075521e+00 2.25829254e+00 | -2.72739410e+00 4.28075521e+00 2.25829254e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.0611882733785 2^p V(r_1,...,r_N) = 0.0611882733785 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.98597082e-01 -1.35544529e-01 -1.95738966e-01 | -2.98597082e-01 -1.35544529e-01 -1.95738966e-01 1 8.72055785e-01 1.20336227e-01 -6.80732730e-01 | 8.72055785e-01 1.20336227e-01 -6.80732730e-01 2 1.95981677e-01 -4.14758239e-02 2.14844722e-01 | 1.95981677e-01 -4.14758239e-02 2.14844722e-01 3 -7.69440380e-01 5.66841264e-02 6.61626974e-01 | -7.69440380e-01 5.66841264e-02 6.61626974e-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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 59973.8002241 2^p V(r_1,...,r_N) = 59973.8002241 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.30594937e+04 -2.79466314e+04 -5.81034289e+04 | -8.30594937e+04 -2.79466314e+04 -5.81034289e+04 1 3.53222438e+04 1.55576728e+05 -1.36071243e+05 | 3.53222438e+04 1.55576728e+05 -1.36071243e+05 2 8.09416583e+04 -1.70059198e+05 1.53185119e+05 | 8.09416583e+04 -1.70059198e+05 1.53185119e+05 3 -3.32044084e+04 4.24291016e+04 4.09895533e+04 | -3.32044084e+04 4.24291016e+04 4.09895533e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 41159.4764693 2^p V(r_1,...,r_N) = 41159.4764693 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.59680715e+04 -1.55109469e+04 -5.15269502e+04 | -4.59680715e+04 -1.55109469e+04 -5.15269502e+04 1 6.29549585e+04 4.69950178e+04 -7.29733807e+04 | 6.29549585e+04 4.69950178e+04 -7.29733807e+04 2 5.20475764e+04 -7.94212434e+04 8.22478092e+04 | 5.20475764e+04 -7.94212434e+04 8.22478092e+04 3 -6.90344635e+04 4.79371725e+04 4.22525218e+04 | -6.90344635e+04 4.79371725e+04 4.22525218e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 21632.4919599 2^p V(r_1,...,r_N) = 21632.4919599 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.86464283e+04 -3.04855409e+04 -4.09754950e+04 | -4.86464283e+04 -3.04855409e+04 -4.09754950e+04 1 9.17199867e+03 2.00767830e+04 -2.10221876e+04 | 9.17199867e+03 2.00767830e+04 -2.10221876e+04 2 4.45423712e+04 -2.13024238e+04 3.59275456e+04 | 4.45423712e+04 -2.13024238e+04 3.59275456e+04 3 -5.06794165e+03 3.17111817e+04 2.60701370e+04 | -5.06794165e+03 3.17111817e+04 2.60701370e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 29682.4299409 2^p V(r_1,...,r_N) = 29682.4299409 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.85038109e+04 -5.39817215e+04 -4.56358407e+04 | -5.85038109e+04 -5.39817215e+04 -4.56358407e+04 1 6.43676731e+04 5.32279311e+04 -2.44537305e+04 | 6.43676731e+04 5.32279311e+04 -2.44537305e+04 2 2.26542459e+04 -2.46177237e+04 3.98503610e+04 | 2.26542459e+04 -2.46177237e+04 3.98503610e+04 3 -2.85181081e+04 2.53715141e+04 3.02392101e+04 | -2.85181081e+04 2.53715141e+04 3.02392101e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 42587.9598172 2^p V(r_1,...,r_N) = 42587.9598172 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.49875413e+04 -9.54830398e+04 -1.07056165e+05 | -4.49875413e+04 -9.54830398e+04 -1.07056165e+05 1 1.26388351e+04 1.36072130e+04 -1.72851249e+04 | 1.26388351e+04 1.36072130e+04 -1.72851249e+04 2 8.36413383e+04 -3.86164711e+04 4.34472795e+04 | 8.36413383e+04 -3.86164711e+04 4.34472795e+04 3 -5.12926320e+04 1.20492298e+05 8.08940105e+04 | -5.12926320e+04 1.20492298e+05 8.08940105e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 125696.89491 2^p V(r_1,...,r_N) = 125696.89491 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.53234788e+04 -3.55570224e+04 -6.98941116e+04 | -4.53234788e+04 -3.55570224e+04 -6.98941116e+04 1 6.88616158e+04 6.72256939e+04 -7.67146004e+04 | 6.88616158e+04 6.72256939e+04 -7.67146004e+04 2 4.50541330e+05 -4.66305914e+05 9.80723606e+03 | 4.50541330e+05 -4.66305914e+05 9.80723606e+03 3 -4.74079467e+05 4.34637243e+05 1.36801476e+05 | -4.74079467e+05 4.34637243e+05 1.36801476e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 746485.693472 2^p V(r_1,...,r_N) = 746485.693472 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.14906002e+05 -8.53676672e+05 -5.37831556e+05 | -6.14906002e+05 -8.53676672e+05 -5.37831556e+05 1 9.89077900e+05 5.68677305e+05 -9.35333608e+05 | 9.89077900e+05 5.68677305e+05 -9.35333608e+05 2 2.25174233e+06 -2.13728303e+06 1.04311105e+06 | 2.25174233e+06 -2.13728303e+06 1.04311105e+06 3 -2.62591423e+06 2.42228240e+06 4.30054109e+05 | -2.62591423e+06 2.42228240e+06 4.30054109e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 69.3379401581 2^p V(r_1,...,r_N) = 69.3379401581 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.88467439e+01 -5.68289941e+01 -1.00838620e+02 | -5.88467439e+01 -5.68289941e+01 -1.00838620e+02 1 2.87230252e+02 8.08040493e+01 -2.51576538e+02 | 2.87230252e+02 8.08040493e+01 -2.51576538e+02 2 8.86033093e+01 -3.03018427e+01 7.54398438e+01 | 8.86033093e+01 -3.03018427e+01 7.54398438e+01 3 -3.16986818e+02 6.32678746e+00 2.76975314e+02 | -3.16986818e+02 6.32678746e+00 2.76975314e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11.2989090772 2^p V(r_1,...,r_N) = 11.2989090772 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.74920098e+01 -2.90423586e+01 -1.86819295e+01 | -2.74920098e+01 -2.90423586e+01 -1.86819295e+01 1 2.69272353e+01 3.40031187e+01 -1.93745549e+01 | 2.69272353e+01 3.40031187e+01 -1.93745549e+01 2 6.34878181e+01 -5.74236638e+01 1.49647245e+01 | 6.34878181e+01 -5.74236638e+01 1.49647245e+01 3 -6.29230436e+01 5.24629038e+01 2.30917600e+01 | -6.29230436e+01 5.24629038e+01 2.30917600e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 215.338932411 2^p V(r_1,...,r_N) = 215.338932411 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.18828979e+02 -4.71967006e+02 -5.68346419e+02 | -4.18828979e+02 -4.71967006e+02 -5.68346419e+02 1 1.91457870e+02 1.90614113e+02 -2.31069323e+02 | 1.91457870e+02 1.90614113e+02 -2.31069323e+02 2 5.77069101e+02 -3.35616980e+02 3.61271888e+02 | 5.77069101e+02 -3.35616980e+02 3.61271888e+02 3 -3.49697992e+02 6.16969872e+02 4.38143854e+02 | -3.49697992e+02 6.16969872e+02 4.38143854e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.44324667207 2^p V(r_1,...,r_N) = 4.44324667207 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.55645577e+01 -3.90224665e+01 -1.39412634e+01 | -3.55645577e+01 -3.90224665e+01 -1.39412634e+01 1 3.46895907e+01 3.74214728e+01 -1.49902335e+01 | 3.46895907e+01 3.74214728e+01 -1.49902335e+01 2 2.12101522e+01 -1.75934602e+01 1.40531342e+01 | 2.12101522e+01 -1.75934602e+01 1.40531342e+01 3 -2.03351852e+01 1.91944539e+01 1.48783627e+01 | -2.03351852e+01 1.91944539e+01 1.48783627e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 41.3902185999 2^p V(r_1,...,r_N) = 41.3902185999 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.82988486e+01 -2.42444904e+01 -6.16313031e+01 | -5.82988486e+01 -2.42444904e+01 -6.16313031e+01 1 4.05848380e+01 5.77680081e+01 -5.72904949e+01 | 4.05848380e+01 5.77680081e+01 -5.72904949e+01 2 1.51156296e+02 -1.91408545e+02 2.98795043e+01 | 1.51156296e+02 -1.91408545e+02 2.98795043e+01 3 -1.33442286e+02 1.57885027e+02 8.90422938e+01 | -1.33442286e+02 1.57885027e+02 8.90422938e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 451.934317273 2^p V(r_1,...,r_N) = 451.934317273 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.14386720e+02 -1.31264491e+03 -9.57764550e+02 | -6.14386720e+02 -1.31264491e+03 -9.57764550e+02 1 7.04646842e+02 5.33986109e+02 -6.32381233e+02 | 7.04646842e+02 5.33986109e+02 -6.32381233e+02 2 6.84115677e+02 -6.47790587e+02 4.75129715e+02 | 6.84115677e+02 -6.47790587e+02 4.75129715e+02 3 -7.74375798e+02 1.42644938e+03 1.11501607e+03 | -7.74375798e+02 1.42644938e+03 1.11501607e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 144.4091365 2^p V(r_1,...,r_N) = 144.4091365 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.90227997e+02 -4.12694202e+02 -5.40451185e+02 | -3.90227997e+02 -4.12694202e+02 -5.40451185e+02 1 1.46517984e+02 1.30998014e+02 -8.86283792e+01 | 1.46517984e+02 1.30998014e+02 -8.86283792e+01 2 3.14104209e+02 -1.04924432e+02 2.45900606e+02 | 3.14104209e+02 -1.04924432e+02 2.45900606e+02 3 -7.03941963e+01 3.86620619e+02 3.83178958e+02 | -7.03941963e+01 3.86620619e+02 3.83178958e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 247.53650827 2^p V(r_1,...,r_N) = 247.53650827 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.25504768e+02 -4.94506634e+02 -2.68644462e+02 | -4.25504768e+02 -4.94506634e+02 -2.68644462e+02 1 6.40021625e+02 2.31787680e+02 -3.81143679e+02 | 6.40021625e+02 2.31787680e+02 -3.81143679e+02 2 1.48807164e+02 -2.10249808e+02 2.14431875e+02 | 1.48807164e+02 -2.10249808e+02 2.14431875e+02 3 -3.63324022e+02 4.72968762e+02 4.35356266e+02 | -3.63324022e+02 4.72968762e+02 4.35356266e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 15993.3146845 2^p V(r_1,...,r_N) = 15993.3146845 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.27536264e+04 -2.15608021e+04 -2.73827130e+04 | -2.27536264e+04 -2.15608021e+04 -2.73827130e+04 1 5.26542881e+04 1.78014044e+04 -3.85179776e+04 | 5.26542881e+04 1.78014044e+04 -3.85179776e+04 2 1.61443319e+04 -1.01182899e+04 1.94013970e+04 | 1.61443319e+04 -1.01182899e+04 1.94013970e+04 3 -4.60449935e+04 1.38776875e+04 4.64992936e+04 | -4.60449935e+04 1.38776875e+04 4.64992936e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2463.36844161 2^p V(r_1,...,r_N) = 2463.36844161 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.58430239e+03 -5.03062134e+03 -5.09075837e+03 | -2.58430239e+03 -5.03062134e+03 -5.09075837e+03 1 2.69127941e+03 3.02125930e+03 -1.46840782e+03 | 2.69127941e+03 3.02125930e+03 -1.46840782e+03 2 5.09618075e+03 -2.80101145e+03 3.68668746e+03 | 5.09618075e+03 -2.80101145e+03 3.68668746e+03 3 -5.20315776e+03 4.81037349e+03 2.87247874e+03 | -5.20315776e+03 4.81037349e+03 2.87247874e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 280.823416087 2^p V(r_1,...,r_N) = 280.823416087 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.65858423e+02 -7.52726653e+02 -7.15535890e+02 | -4.65858423e+02 -7.52726653e+02 -7.15535890e+02 1 1.91710365e+02 1.02596062e+02 -1.87029547e+02 | 1.91710365e+02 1.02596062e+02 -1.87029547e+02 2 4.09242320e+02 -1.99902406e+02 2.78983452e+02 | 4.09242320e+02 -1.99902406e+02 2.78983452e+02 3 -1.35094262e+02 8.50032997e+02 6.23581985e+02 | -1.35094262e+02 8.50032997e+02 6.23581985e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 280.628619577 2^p V(r_1,...,r_N) = 280.628619577 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.66046509e+02 -1.77000991e+02 -4.95763351e+02 | -5.66046509e+02 -1.77000991e+02 -4.95763351e+02 1 9.90082580e+01 6.41558058e+02 -4.83411228e+02 | 9.90082580e+01 6.41558058e+02 -4.83411228e+02 2 5.88157811e+02 -6.24831275e+02 8.26259401e+02 | 5.88157811e+02 -6.24831275e+02 8.26259401e+02 3 -1.21119560e+02 1.60274207e+02 1.52915178e+02 | -1.21119560e+02 1.60274207e+02 1.52915178e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2991.80330229 2^p V(r_1,...,r_N) = 2991.80330229 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.84591724e+03 -5.82587783e+03 -5.67975674e+03 | -2.84591724e+03 -5.82587783e+03 -5.67975674e+03 1 1.57873641e+03 9.58686659e+02 -2.26679519e+03 | 1.57873641e+03 9.58686659e+02 -2.26679519e+03 2 7.05316178e+03 -5.20831267e+03 2.53681115e+03 | 7.05316178e+03 -5.20831267e+03 2.53681115e+03 3 -5.78598095e+03 1.00755038e+04 5.40974078e+03 | -5.78598095e+03 1.00755038e+04 5.40974078e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3368.2434184 2^p V(r_1,...,r_N) = 3368.2434184 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.27846600e+03 -2.57659618e+03 -1.63829710e+03 | -2.27846600e+03 -2.57659618e+03 -1.63829710e+03 1 3.37719467e+03 3.11671276e+03 -3.74247176e+03 | 3.37719467e+03 3.11671276e+03 -3.74247176e+03 2 1.03133549e+04 -1.04202908e+04 1.42505891e+03 | 1.03133549e+04 -1.04202908e+04 1.42505891e+03 3 -1.14120836e+04 9.88017425e+03 3.95570995e+03 | -1.14120836e+04 9.88017425e+03 3.95570995e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8778.27786316 2^p V(r_1,...,r_N) = 8778.27786316 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.57794468e+04 -2.05733140e+04 -1.47843408e+04 | -2.57794468e+04 -2.05733140e+04 -1.47843408e+04 1 1.92177716e+04 2.36739860e+04 -3.16134043e+03 | 1.92177716e+04 2.36739860e+04 -3.16134043e+03 2 1.03929455e+04 -7.37484784e+03 1.65057238e+04 | 1.03929455e+04 -7.37484784e+03 1.65057238e+04 3 -3.83127036e+03 4.27417582e+03 1.43995743e+03 | -3.83127036e+03 4.27417582e+03 1.43995743e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13154.9743202 2^p V(r_1,...,r_N) = 13154.9743202 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.66537582e+04 -2.71964088e+04 -1.91512454e+04 | -2.66537582e+04 -2.71964088e+04 -1.91512454e+04 1 2.63726721e+04 2.16236345e+04 -1.82018676e+04 | 2.63726721e+04 2.16236345e+04 -1.82018676e+04 2 8.17980297e+03 -1.40197695e+04 1.13978511e+04 | 8.17980297e+03 -1.40197695e+04 1.13978511e+04 3 -7.89871692e+03 1.95925439e+04 2.59552619e+04 | -7.89871692e+03 1.95925439e+04 2.59552619e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8493.49208646 2^p V(r_1,...,r_N) = 8493.49208646 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.43743900e+03 -2.36368650e+04 -2.14829829e+04 | -9.43743900e+03 -2.36368650e+04 -2.14829829e+04 1 7.40225330e+03 5.97645218e+03 -7.24631384e+03 | 7.40225330e+03 5.97645218e+03 -7.24631384e+03 2 8.33209920e+03 -4.46411988e+03 7.19144020e+03 | 8.33209920e+03 -4.46411988e+03 7.19144020e+03 3 -6.29691351e+03 2.21245327e+04 2.15378565e+04 | -6.29691351e+03 2.21245327e+04 2.15378565e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 23379.7091499 2^p V(r_1,...,r_N) = 23379.7091499 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.68057280e+04 -3.55579401e+04 -5.90581577e+04 | -2.68057280e+04 -3.55579401e+04 -5.90581577e+04 1 1.43442638e+04 7.42364646e+03 -1.43027772e+04 | 1.43442638e+04 7.42364646e+03 -1.43027772e+04 2 4.87878004e+04 -4.09367742e+04 3.10817076e+04 | 4.87878004e+04 -4.09367742e+04 3.10817076e+04 3 -3.63263363e+04 6.90710679e+04 4.22792273e+04 | -3.63263363e+04 6.90710679e+04 4.22792273e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2571.64003212 2^p V(r_1,...,r_N) = 2571.64003212 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.22436438e+03 -2.79792357e+03 -1.82069389e+03 | -3.22436438e+03 -2.79792357e+03 -1.82069389e+03 1 2.09965211e+03 7.67995947e+03 -5.77372886e+03 | 2.09965211e+03 7.67995947e+03 -5.77372886e+03 2 1.95037987e+03 -6.14080635e+03 5.92633380e+03 | 1.95037987e+03 -6.14080635e+03 5.92633380e+03 3 -8.25667599e+02 1.25877045e+03 1.66808895e+03 | -8.25667599e+02 1.25877045e+03 1.66808895e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18280.7201166 2^p V(r_1,...,r_N) = 18280.7201166 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.86641005e+04 -2.01631886e+04 -3.09580496e+04 | -1.86641005e+04 -2.01631886e+04 -3.09580496e+04 1 1.68451420e+04 4.01993125e+04 -3.33391086e+04 | 1.68451420e+04 4.01993125e+04 -3.33391086e+04 2 1.94671273e+04 -4.14707992e+04 4.69019503e+04 | 1.94671273e+04 -4.14707992e+04 4.69019503e+04 3 -1.76481688e+04 2.14346753e+04 1.73952079e+04 | -1.76481688e+04 2.14346753e+04 1.73952079e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 46495.61032 2^p V(r_1,...,r_N) = 46495.61032 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.95539173e+04 -3.64060040e+04 -3.14775708e+04 | -4.95539173e+04 -3.64060040e+04 -3.14775708e+04 1 7.54626881e+04 5.65172204e+04 -1.12196459e+05 | 7.54626881e+04 5.65172204e+04 -1.12196459e+05 2 6.92016002e+04 -1.12255257e+05 1.02623698e+05 | 6.92016002e+04 -1.12255257e+05 1.02623698e+05 3 -9.51103710e+04 9.21440403e+04 4.10503315e+04 | -9.51103710e+04 9.21440403e+04 4.10503315e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lv, PBC = TTT (Configuration in file "config-Lv-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5988.48725351 2^p V(r_1,...,r_N) = 5988.48725351 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.94269620e+03 -2.87314176e+03 -1.46350061e+04 | -9.94269620e+03 -2.87314176e+03 -1.46350061e+04 1 3.86127086e+03 4.07002114e+03 -3.29629793e+03 | 3.86127086e+03 4.07002114e+03 -3.29629793e+03 2 1.63484215e+04 -1.11946743e+04 1.25774569e+04 | 1.63484215e+04 -1.11946743e+04 1.25774569e+04 3 -1.02669962e+04 9.99779496e+03 5.35384706e+03 | -1.02669962e+04 9.99779496e+03 5.35384706e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lv, PBC = TTF (Configuration in file "config-Lv-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19297.0629331 2^p V(r_1,...,r_N) = 19297.0629331 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.92349404e+03 -6.92731796e+03 -8.31847366e+03 | -7.92349404e+03 -6.92731796e+03 -8.31847366e+03 1 4.55451630e+04 3.00231806e+04 -6.27566938e+04 | 4.55451630e+04 3.00231806e+04 -6.27566938e+04 2 2.40481648e+04 -3.75650883e+04 2.33680132e+04 | 2.40481648e+04 -3.75650883e+04 2.33680132e+04 3 -6.16698338e+04 1.44692256e+04 4.77071543e+04 | -6.16698338e+04 1.44692256e+04 4.77071543e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lv, PBC = TFT (Configuration in file "config-Lv-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8609.6151064 2^p V(r_1,...,r_N) = 8609.6151064 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.30262715e+04 -2.96177625e+04 -1.78596039e+04 | -1.30262715e+04 -2.96177625e+04 -1.78596039e+04 1 1.44815903e+04 1.19077765e+04 -6.65245978e+03 | 1.44815903e+04 1.19077765e+04 -6.65245978e+03 2 5.98890585e+03 -2.82109741e+03 6.92749558e+03 | 5.98890585e+03 -2.82109741e+03 6.92749558e+03 3 -7.44422466e+03 2.05310834e+04 1.75845681e+04 | -7.44422466e+03 2.05310834e+04 1.75845681e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lv, PBC = TFF (Configuration in file "config-Lv-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 22244.3818525 2^p V(r_1,...,r_N) = 22244.3818525 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.68262601e+04 -3.31361607e+04 -7.12400269e+04 | -5.68262601e+04 -3.31361607e+04 -7.12400269e+04 1 1.21246322e+04 2.63679102e+04 -2.27139593e+04 | 1.21246322e+04 2.63679102e+04 -2.27139593e+04 2 6.49330091e+04 -7.43268934e+03 8.65886635e+04 | 6.49330091e+04 -7.43268934e+03 8.65886635e+04 3 -2.02313812e+04 1.42009398e+04 7.36532262e+03 | -2.02313812e+04 1.42009398e+04 7.36532262e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lv, PBC = FTT (Configuration in file "config-Lv-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20514.6891705 2^p V(r_1,...,r_N) = 20514.6891705 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.65895650e+04 -2.45603399e+04 -3.62651515e+04 | -3.65895650e+04 -2.45603399e+04 -3.62651515e+04 1 1.91245991e+04 3.96516143e+04 -3.09021944e+04 | 1.91245991e+04 3.96516143e+04 -3.09021944e+04 2 4.47924019e+04 -3.76869907e+04 5.49525428e+04 | 4.47924019e+04 -3.76869907e+04 5.49525428e+04 3 -2.73274361e+04 2.25957164e+04 1.22148031e+04 | -2.73274361e+04 2.25957164e+04 1.22148031e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lv, PBC = FTF (Configuration in file "config-Lv-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5910.32224772 2^p V(r_1,...,r_N) = 5910.32224772 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.77297941e+03 -1.06932076e+03 -3.47072368e+03 | -2.77297941e+03 -1.06932076e+03 -3.47072368e+03 1 7.02538470e+03 6.01243712e+03 -8.29717105e+03 | 7.02538470e+03 6.01243712e+03 -8.29717105e+03 2 1.29823482e+04 -1.87744565e+04 1.47648487e+03 | 1.29823482e+04 -1.87744565e+04 1.47648487e+03 3 -1.72347535e+04 1.38313402e+04 1.02914099e+04 | -1.72347535e+04 1.38313402e+04 1.02914099e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lv, PBC = FFT (Configuration in file "config-Lv-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2739.12100376 2^p V(r_1,...,r_N) = 2739.12100376 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.62202698e+03 -5.82665255e+03 -4.81759252e+03 | -2.62202698e+03 -5.82665255e+03 -4.81759252e+03 1 5.99220138e+03 6.01889681e+03 -2.23026521e+03 | 5.99220138e+03 6.01889681e+03 -2.23026521e+03 2 1.78375386e+03 -1.53415513e+03 1.59268777e+03 | 1.78375386e+03 -1.53415513e+03 1.59268777e+03 3 -5.15392826e+03 1.34191087e+03 5.45516996e+03 | -5.15392826e+03 1.34191087e+03 5.45516996e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mc, PBC = TTT (Configuration in file "config-Mc-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10665.1007905 2^p V(r_1,...,r_N) = 10665.1007905 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.58339772e+03 -6.58006275e+03 -2.23331190e+03 | -5.58339772e+03 -6.58006275e+03 -2.23331190e+03 1 6.60958301e+03 6.75029673e+03 -1.97778417e+03 | 6.60958301e+03 6.75029673e+03 -1.97778417e+03 2 4.34275974e+04 -4.99659613e+04 6.61226013e+03 | 4.34275974e+04 -4.99659613e+04 6.61226013e+03 3 -4.44537827e+04 4.97957273e+04 -2.40116405e+03 | -4.44537827e+04 4.97957273e+04 -2.40116405e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mc, PBC = TTF (Configuration in file "config-Mc-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 990.969175728 2^p V(r_1,...,r_N) = 990.969175728 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.43427324e+03 -9.92345278e+02 -2.88870294e+03 | -3.43427324e+03 -9.92345278e+02 -2.88870294e+03 1 5.00342184e+02 8.19896498e+02 -4.99061186e+02 | 5.00342184e+02 8.19896498e+02 -4.99061186e+02 2 3.38997052e+03 -4.64758084e+02 2.51965442e+03 | 3.38997052e+03 -4.64758084e+02 2.51965442e+03 3 -4.56039464e+02 6.37206864e+02 8.68109704e+02 | -4.56039464e+02 6.37206864e+02 8.68109704e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mc, PBC = TFT (Configuration in file "config-Mc-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 486.513026411 2^p V(r_1,...,r_N) = 486.513026411 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.13113538e+02 -1.04001549e+03 -7.16509917e+02 | -6.13113538e+02 -1.04001549e+03 -7.16509917e+02 1 6.60558541e+02 3.79282135e+02 -8.83886880e+02 | 6.60558541e+02 3.79282135e+02 -8.83886880e+02 2 5.30259715e+02 -3.45412610e+02 4.60940390e+02 | 5.30259715e+02 -3.45412610e+02 4.60940390e+02 3 -5.77704718e+02 1.00614597e+03 1.13945641e+03 | -5.77704718e+02 1.00614597e+03 1.13945641e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mc, PBC = TFF (Configuration in file "config-Mc-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 43154.2785168 2^p V(r_1,...,r_N) = 43154.2785168 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.61439291e+03 -1.17505219e+05 -1.14962378e+05 | -3.61439291e+03 -1.17505219e+05 -1.14962378e+05 1 2.61799793e+04 9.89409300e+04 -7.41283353e+04 | 2.61799793e+04 9.89409300e+04 -7.41283353e+04 2 2.75684708e+04 -1.07933742e+05 9.12559267e+04 | 2.75684708e+04 -1.07933742e+05 9.12559267e+04 3 -5.01340571e+04 1.26498031e+05 9.78347866e+04 | -5.01340571e+04 1.26498031e+05 9.78347866e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mc, PBC = FTT (Configuration in file "config-Mc-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10286.7366041 2^p V(r_1,...,r_N) = 10286.7366041 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.18653973e+03 -3.92937386e+04 -3.40543232e+04 | -8.18653973e+03 -3.92937386e+04 -3.40543232e+04 1 7.20113050e+03 5.57028615e+03 -7.40295868e+03 | 7.20113050e+03 5.57028615e+03 -7.40295868e+03 2 9.11513436e+03 -5.49829310e+03 7.75355230e+03 | 9.11513436e+03 -5.49829310e+03 7.75355230e+03 3 -8.12972513e+03 3.92217456e+04 3.37037296e+04 | -8.12972513e+03 3.92217456e+04 3.37037296e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mc, PBC = FTF (Configuration in file "config-Mc-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7299.79833257 2^p V(r_1,...,r_N) = 7299.79833257 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.83536374e+03 -4.57139745e+03 -5.08936670e+03 | -3.83536374e+03 -4.57139745e+03 -5.08936670e+03 1 1.57990141e+04 5.96345670e+03 -1.21569373e+04 | 1.57990141e+04 5.96345670e+03 -1.21569373e+04 2 1.30729084e+04 -1.86232473e+04 8.37351855e+03 | 1.30729084e+04 -1.86232473e+04 8.37351855e+03 3 -2.50365588e+04 1.72311880e+04 8.87278548e+03 | -2.50365588e+04 1.72311880e+04 8.87278548e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mc, PBC = FFT (Configuration in file "config-Mc-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 904.385173645 2^p V(r_1,...,r_N) = 904.385173645 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.24374267e+03 -1.16579471e+03 -1.98997895e+03 | -2.24374267e+03 -1.16579471e+03 -1.98997895e+03 1 9.86318568e+02 1.63317385e+03 -1.13561466e+03 | 9.86318568e+02 1.63317385e+03 -1.13561466e+03 2 1.75127887e+03 -8.83200536e+02 2.66163202e+03 | 1.75127887e+03 -8.83200536e+02 2.66163202e+03 3 -4.93854767e+02 4.15821392e+02 4.63961590e+02 | -4.93854767e+02 4.15821392e+02 4.63961590e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4190.15513426 2^p V(r_1,...,r_N) = 4190.15513426 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.20885172e+03 -8.94050189e+03 -1.20647335e+04 | -3.20885172e+03 -8.94050189e+03 -1.20647335e+04 1 4.64610738e+03 3.58233177e+03 -1.98402832e+03 | 4.64610738e+03 3.58233177e+03 -1.98402832e+03 2 5.96375233e+03 -5.41931504e+03 4.86960911e+03 | 5.96375233e+03 -5.41931504e+03 4.86960911e+03 3 -7.40100799e+03 1.07774852e+04 9.17915273e+03 | -7.40100799e+03 1.07774852e+04 9.17915273e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 266.02251159 2^p V(r_1,...,r_N) = 266.02251159 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.77930349e+02 -4.94569708e+02 -5.54633890e+02 | -3.77930349e+02 -4.94569708e+02 -5.54633890e+02 1 3.79321380e+02 3.93410005e+02 -2.18142300e+02 | 3.79321380e+02 3.93410005e+02 -2.18142300e+02 2 2.55736302e+02 -2.43503747e+02 1.81262541e+02 | 2.55736302e+02 -2.43503747e+02 1.81262541e+02 3 -2.57127332e+02 3.44663450e+02 5.91513649e+02 | -2.57127332e+02 3.44663450e+02 5.91513649e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1985.46150035 2^p V(r_1,...,r_N) = 1985.46150035 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.85850786e+03 -3.87388770e+03 -1.40540310e+03 | -2.85850786e+03 -3.87388770e+03 -1.40540310e+03 1 5.37369378e+03 1.56556695e+03 -4.59892934e+03 | 5.37369378e+03 1.56556695e+03 -4.59892934e+03 2 1.25196831e+03 -9.62814454e+02 1.84449656e+03 | 1.25196831e+03 -9.62814454e+02 1.84449656e+03 3 -3.76715424e+03 3.27113521e+03 4.15983588e+03 | -3.76715424e+03 3.27113521e+03 4.15983588e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1233.13332021 2^p V(r_1,...,r_N) = 1233.13332021 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.06205731e+03 -1.22034073e+03 -7.20257652e+02 | -1.06205731e+03 -1.22034073e+03 -7.20257652e+02 1 6.93691479e+02 1.07197644e+03 -1.09331237e+03 | 6.93691479e+02 1.07197644e+03 -1.09331237e+03 2 3.99563591e+03 -3.05860570e+03 5.66209170e+02 | 3.99563591e+03 -3.05860570e+03 5.66209170e+02 3 -3.62727007e+03 3.20696998e+03 1.24736085e+03 | -3.62727007e+03 3.20696998e+03 1.24736085e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 218.958320183 2^p V(r_1,...,r_N) = 218.958320183 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.02845741e+02 -8.89944426e+01 -1.45955494e+02 | -2.02845741e+02 -8.89944426e+01 -1.45955494e+02 1 1.00127828e+02 4.97836400e+02 -5.71246536e+02 | 1.00127828e+02 4.97836400e+02 -5.71246536e+02 2 2.86324143e+02 -6.09209695e+02 5.97763329e+02 | 2.86324143e+02 -6.09209695e+02 5.97763329e+02 3 -1.83606231e+02 2.00367738e+02 1.19438701e+02 | -1.83606231e+02 2.00367738e+02 1.19438701e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 631.557972207 2^p V(r_1,...,r_N) = 631.557972207 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.38109636e+03 -1.14477505e+03 -5.14255895e+02 | -1.38109636e+03 -1.14477505e+03 -5.14255895e+02 1 1.25340760e+03 1.48870767e+03 -1.03758023e+03 | 1.25340760e+03 1.48870767e+03 -1.03758023e+03 2 6.47645367e+02 -7.21035926e+02 1.07941616e+03 | 6.47645367e+02 -7.21035926e+02 1.07941616e+03 3 -5.19956604e+02 3.77103299e+02 4.72419956e+02 | -5.19956604e+02 3.77103299e+02 4.72419956e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1713.40102326 2^p V(r_1,...,r_N) = 1713.40102326 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.25480786e+02 -1.17711523e+03 -1.93838673e+03 | -7.25480786e+02 -1.17711523e+03 -1.93838673e+03 1 1.18561197e+03 4.45963876e+03 -3.60753612e+03 | 1.18561197e+03 4.45963876e+03 -3.60753612e+03 2 1.77685098e+03 -5.54405543e+03 3.34076241e+03 | 1.77685098e+03 -5.54405543e+03 3.34076241e+03 3 -2.23698216e+03 2.26153191e+03 2.20516044e+03 | -2.23698216e+03 2.26153191e+03 2.20516044e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 213.967600468 2^p V(r_1,...,r_N) = 213.967600468 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.68930483e+02 -7.62963485e+02 -2.26339913e+02 | -4.68930483e+02 -7.62963485e+02 -2.26339913e+02 1 4.78640942e+02 3.58473074e+02 -2.53679142e+02 | 4.78640942e+02 3.58473074e+02 -2.53679142e+02 2 2.90451948e+02 -2.58592340e+02 1.45518973e+02 | 2.90451948e+02 -2.58592340e+02 1.45518973e+02 3 -3.00162406e+02 6.63082751e+02 3.34500082e+02 | -3.00162406e+02 6.63082751e+02 3.34500082e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 36.0992318682 2^p V(r_1,...,r_N) = 36.0992318682 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.17861785e+01 -2.25971420e+01 -3.17713813e+01 | -3.17861785e+01 -2.25971420e+01 -3.17713813e+01 1 1.83738720e+01 1.35990611e+02 -1.12784089e+02 | 1.83738720e+01 1.35990611e+02 -1.12784089e+02 2 3.83348477e+01 -1.41626583e+02 1.10976739e+02 | 3.83348477e+01 -1.41626583e+02 1.10976739e+02 3 -2.49225411e+01 2.82331137e+01 3.35787312e+01 | -2.49225411e+01 2.82331137e+01 3.35787312e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19.279019082 2^p V(r_1,...,r_N) = 19.279019082 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.89720364e+00 -4.51488105e+01 -5.16157122e+01 | -9.89720364e+00 -4.51488105e+01 -5.16157122e+01 1 6.45309497e+00 2.72926642e+01 -2.61288512e+01 | 6.45309497e+00 2.72926642e+01 -2.61288512e+01 2 2.38220189e+01 -3.99867901e+01 2.38844308e+01 | 2.38220189e+01 -3.99867901e+01 2.38844308e+01 3 -2.03779102e+01 5.78429364e+01 5.38601326e+01 | -2.03779102e+01 5.78429364e+01 5.38601326e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 43.6059462273 2^p V(r_1,...,r_N) = 43.6059462273 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.06772917e+01 -1.55648556e+02 -1.08837961e+02 | -5.06772917e+01 -1.55648556e+02 -1.08837961e+02 1 6.54208776e+01 6.96278139e+01 -2.47494148e+01 | 6.54208776e+01 6.96278139e+01 -2.47494148e+01 2 5.25034892e+01 -2.71565317e+01 4.27403886e+01 | 5.25034892e+01 -2.71565317e+01 4.27403886e+01 3 -6.72470750e+01 1.13177274e+02 9.08469871e+01 | -6.72470750e+01 1.13177274e+02 9.08469871e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 104.309307614 2^p V(r_1,...,r_N) = 104.309307614 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.41931264e+02 -1.86080939e+02 -9.66761563e+01 | -1.41931264e+02 -1.86080939e+02 -9.66761563e+01 1 1.43261400e+02 1.34666706e+02 -9.93254427e+01 | 1.43261400e+02 1.34666706e+02 -9.93254427e+01 2 2.54980883e+02 -2.97254305e+02 2.98138867e+01 | 2.54980883e+02 -2.97254305e+02 2.98138867e+01 3 -2.56311020e+02 3.48668537e+02 1.66187712e+02 | -2.56311020e+02 3.48668537e+02 1.66187712e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 116.339504414 2^p V(r_1,...,r_N) = 116.339504414 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.24338560e+02 -2.66827478e+02 -1.07823034e+02 | -3.24338560e+02 -2.66827478e+02 -1.07823034e+02 1 3.49256251e+02 2.78909242e+02 -2.57817853e+02 | 3.49256251e+02 2.78909242e+02 -2.57817853e+02 2 1.26641569e+02 -9.61863835e+01 2.11626480e+02 | 1.26641569e+02 -9.61863835e+01 2.11626480e+02 3 -1.51559259e+02 8.41046198e+01 1.54014407e+02 | -1.51559259e+02 8.41046198e+01 1.54014407e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 64.5497759627 2^p V(r_1,...,r_N) = 64.5497759627 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.17891726e+02 -1.30964203e+02 -2.80982249e+01 | -1.17891726e+02 -1.30964203e+02 -2.80982249e+01 1 1.03910981e+02 1.71296115e+02 -9.88299958e+01 | 1.03910981e+02 1.71296115e+02 -9.88299958e+01 2 1.40819394e+02 -1.51166139e+02 8.49624451e+01 | 1.40819394e+02 -1.51166139e+02 8.49624451e+01 3 -1.26838649e+02 1.10834227e+02 4.19657756e+01 | -1.26838649e+02 1.10834227e+02 4.19657756e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 46.3603723875 2^p V(r_1,...,r_N) = 46.3603723875 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.39791820e+02 -1.62609934e+02 -7.50830642e+01 | -1.39791820e+02 -1.62609934e+02 -7.50830642e+01 1 1.25955550e+02 9.31683320e+01 -6.94043658e+01 | 1.25955550e+02 9.31683320e+01 -6.94043658e+01 2 3.84810462e+01 -2.34597161e+01 3.66601193e+01 | 3.84810462e+01 -2.34597161e+01 3.66601193e+01 3 -2.46447765e+01 9.29013184e+01 1.07827311e+02 | -2.46447765e+01 9.29013184e+01 1.07827311e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1043.7568345 2^p V(r_1,...,r_N) = 1043.7568345 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.85223341e+03 -3.76795405e+03 -3.31339573e+02 | -3.85223341e+03 -3.76795405e+03 -3.31339573e+02 1 3.15923024e+03 4.58523697e+03 -1.82530514e+03 | 3.15923024e+03 4.58523697e+03 -1.82530514e+03 2 9.52776177e+02 -1.25263259e+03 1.54773652e+03 | 9.52776177e+02 -1.25263259e+03 1.54773652e+03 3 -2.59773003e+02 4.35349665e+02 6.08908186e+02 | -2.59773003e+02 4.35349665e+02 6.08908186e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 97.8928213694 2^p V(r_1,...,r_N) = 97.8928213694 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.67875267e+01 -4.50835971e+01 -6.83694374e+01 | -4.67875267e+01 -4.50835971e+01 -6.83694374e+01 1 1.17746179e+02 5.29782825e+01 -1.24959445e+02 | 1.17746179e+02 5.29782825e+01 -1.24959445e+02 2 2.93729309e+02 -3.57330659e+02 7.38069274e+01 | 2.93729309e+02 -3.57330659e+02 7.38069274e+01 3 -3.64687962e+02 3.49435974e+02 1.19521955e+02 | -3.64687962e+02 3.49435974e+02 1.19521955e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 40.8640260692 2^p V(r_1,...,r_N) = 40.8640260692 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.86636222e+01 -7.73048167e+01 -3.99847485e+01 | -8.86636222e+01 -7.73048167e+01 -3.99847485e+01 1 1.09046785e+02 1.67627152e+02 -8.73104518e+01 | 1.09046785e+02 1.67627152e+02 -8.73104518e+01 2 1.91369724e+01 -1.08810853e+02 9.68275501e+01 | 1.91369724e+01 -1.08810853e+02 9.68275501e+01 3 -3.95201349e+01 1.84885182e+01 3.04676503e+01 | -3.95201349e+01 1.84885182e+01 3.04676503e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 949.031039683 2^p V(r_1,...,r_N) = 949.031039683 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.65881440e+02 -1.29190315e+03 -9.50661463e+02 | -7.65881440e+02 -1.29190315e+03 -9.50661463e+02 1 -2.07834609e+01 2.65743654e+03 -3.71072937e+03 | -2.07834609e+01 2.65743654e+03 -3.71072937e+03 2 1.26568959e+03 -2.81156494e+03 3.14956287e+03 | 1.26568959e+03 -2.81156494e+03 3.14956287e+03 3 -4.79024688e+02 1.44603155e+03 1.51182797e+03 | -4.79024688e+02 1.44603155e+03 1.51182797e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 74.9260865253 2^p V(r_1,...,r_N) = 74.9260865253 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.73488665e+01 -4.60583867e+01 -3.14710613e+01 | -2.73488665e+01 -4.60583867e+01 -3.14710613e+01 1 5.14720732e+01 8.41002349e+01 -1.68341241e+02 | 5.14720732e+01 8.41002349e+01 -1.68341241e+02 2 2.34346646e+02 -2.38304440e+02 1.51512910e+02 | 2.34346646e+02 -2.38304440e+02 1.51512910e+02 3 -2.58469853e+02 2.00262592e+02 4.82993930e+01 | -2.58469853e+02 2.00262592e+02 4.82993930e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2593.11653009 2^p V(r_1,...,r_N) = 2593.11653009 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.72570521e+03 -5.80874348e+03 -5.53629408e+03 | -1.72570521e+03 -5.80874348e+03 -5.53629408e+03 1 2.71383761e+03 2.07319050e+03 -3.61309045e+03 | 2.71383761e+03 2.07319050e+03 -3.61309045e+03 2 5.74486386e+03 -5.65263736e+03 2.77274345e+03 | 5.74486386e+03 -5.65263736e+03 2.77274345e+03 3 -6.73299625e+03 9.38819034e+03 6.37664108e+03 | -6.73299625e+03 9.38819034e+03 6.37664108e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2756.37180615 2^p V(r_1,...,r_N) = 2756.37180615 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.75037418e+03 -8.74541473e+03 -1.48909388e+03 | -7.75037418e+03 -8.74541473e+03 -1.48909388e+03 1 7.70820568e+03 8.15093157e+03 -3.39929625e+03 | 7.70820568e+03 8.15093157e+03 -3.39929625e+03 2 2.25304842e+03 -2.00270463e+03 2.50208195e+03 | 2.25304842e+03 -2.00270463e+03 2.50208195e+03 3 -2.21087991e+03 2.59718779e+03 2.38630817e+03 | -2.21087991e+03 2.59718779e+03 2.38630817e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16204.5027074 2^p V(r_1,...,r_N) = 16204.5027074 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.90699391e+03 -9.69266664e+03 -7.69415608e+03 | -9.90699391e+03 -9.69266664e+03 -7.69415608e+03 1 7.48963101e+04 9.51781497e+02 -6.22054496e+04 | 7.48963101e+04 9.51781497e+02 -6.22054496e+04 2 3.86688540e+03 -9.26091430e+03 7.95208366e+03 | 3.86688540e+03 -9.26091430e+03 7.95208366e+03 3 -6.88562016e+04 1.80017994e+04 6.19475220e+04 | -6.88562016e+04 1.80017994e+04 6.19475220e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 471.599243588 2^p V(r_1,...,r_N) = 471.599243588 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.95682691e+02 -1.35450378e+03 -1.35378809e+03 | -7.95682691e+02 -1.35450378e+03 -1.35378809e+03 1 6.86454061e+02 7.79477884e+02 -2.39982526e+02 | 6.86454061e+02 7.79477884e+02 -2.39982526e+02 2 4.70423061e+02 -3.22142558e+02 2.30769590e+02 | 4.70423061e+02 -3.22142558e+02 2.30769590e+02 3 -3.61194430e+02 8.97168456e+02 1.36300102e+03 | -3.61194430e+02 8.97168456e+02 1.36300102e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17091.90227 2^p V(r_1,...,r_N) = 17091.90227 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.48920535e+04 -1.40742174e+04 -4.93496263e+04 | -5.48920535e+04 -1.40742174e+04 -4.93496263e+04 1 2.02549334e+04 1.70226659e+04 -1.70198120e+04 | 2.02549334e+04 1.70226659e+04 -1.70198120e+04 2 4.91433533e+04 -2.20096840e+04 5.54292811e+04 | 4.91433533e+04 -2.20096840e+04 5.54292811e+04 3 -1.45062331e+04 1.90612354e+04 1.09401571e+04 | -1.45062331e+04 1.90612354e+04 1.09401571e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3156.84510662 2^p V(r_1,...,r_N) = 3156.84510662 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.68069154e+03 -7.80021211e+03 -6.37313258e+03 | -3.68069154e+03 -7.80021211e+03 -6.37313258e+03 1 4.64737863e+03 4.05554722e+03 -3.64288176e+03 | 4.64737863e+03 4.05554722e+03 -3.64288176e+03 2 2.86927069e+03 -3.75281151e+03 3.45255599e+03 | 2.86927069e+03 -3.75281151e+03 3.45255599e+03 3 -3.83595778e+03 7.49747640e+03 6.56345835e+03 | -3.83595778e+03 7.49747640e+03 6.56345835e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14864.3881903 2^p V(r_1,...,r_N) = 14864.3881903 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.29236321e+04 -4.32028903e+04 -3.74327169e+04 | -1.29236321e+04 -4.32028903e+04 -3.74327169e+04 1 2.31299182e+04 1.16955162e+04 -2.20693144e+04 | 2.31299182e+04 1.16955162e+04 -2.20693144e+04 2 8.91768821e+03 -1.34914935e+04 1.31452207e+04 | 8.91768821e+03 -1.34914935e+04 1.31452207e+04 3 -1.91239744e+04 4.49988676e+04 4.63568106e+04 | -1.91239744e+04 4.49988676e+04 4.63568106e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1260.55189491 2^p V(r_1,...,r_N) = 1260.55189491 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.78770461e+03 -2.92228194e+03 -2.93579851e+03 | -3.78770461e+03 -2.92228194e+03 -2.93579851e+03 1 1.72319440e+03 2.28561199e+03 -6.85676479e+02 | 1.72319440e+03 2.28561199e+03 -6.85676479e+02 2 2.59701597e+03 -6.06783206e+02 2.17050011e+03 | 2.59701597e+03 -6.06783206e+02 2.17050011e+03 3 -5.32505767e+02 1.24345315e+03 1.45097488e+03 | -5.32505767e+02 1.24345315e+03 1.45097488e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 35.2343707285 2^p V(r_1,...,r_N) = 35.2343707285 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.85518104e+01 -7.89145122e+01 -6.61023766e+01 | -5.85518104e+01 -7.89145122e+01 -6.61023766e+01 1 1.16258185e+02 1.39975751e+02 -1.91438728e+02 | 1.16258185e+02 1.39975751e+02 -1.91438728e+02 2 9.31360361e+01 -1.30657507e+02 1.20929946e+02 | 9.31360361e+01 -1.30657507e+02 1.20929946e+02 3 -1.50842411e+02 6.95962677e+01 1.36611159e+02 | -1.50842411e+02 6.95962677e+01 1.36611159e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.3559023059 2^p V(r_1,...,r_N) = -11.3559023059 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.78250488e+01 -3.32346418e+01 -4.06670248e+01 | -1.78250488e+01 -3.32346418e+01 -4.06670248e+01 1 4.07984313e+00 1.03252838e+01 -9.42618328e+00 | 4.07984313e+00 1.03252838e+01 -9.42618328e+00 2 3.39232021e+01 -2.20716294e+01 1.97326925e+01 | 3.39232021e+01 -2.20716294e+01 1.97326925e+01 3 -2.01779964e+01 4.49809874e+01 3.03605155e+01 | -2.01779964e+01 4.49809874e+01 3.03605155e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 141.027128779 2^p V(r_1,...,r_N) = 141.027128779 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.76677327e+02 -9.94358017e+01 -2.05107428e+02 | -2.76677327e+02 -9.94358017e+01 -2.05107428e+02 1 1.98063160e+02 7.54439936e+02 -4.34638771e+02 | 1.98063160e+02 7.54439936e+02 -4.34638771e+02 2 1.28262922e+02 -6.76984562e+02 5.99092103e+02 | 1.28262922e+02 -6.76984562e+02 5.99092103e+02 3 -4.96487546e+01 2.19804276e+01 4.06540959e+01 | -4.96487546e+01 2.19804276e+01 4.06540959e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 542.692435174 2^p V(r_1,...,r_N) = 542.692435174 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.93091351e+02 -9.47078123e+02 -9.22869333e+02 | -6.93091351e+02 -9.47078123e+02 -9.22869333e+02 1 5.04678954e+02 4.44812239e+02 -1.75307111e+02 | 5.04678954e+02 4.44812239e+02 -1.75307111e+02 2 1.82829850e+03 -1.63139771e+03 9.32779971e+01 | 1.82829850e+03 -1.63139771e+03 9.32779971e+01 3 -1.63988611e+03 2.13366359e+03 1.00489845e+03 | -1.63988611e+03 2.13366359e+03 1.00489845e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 224.189366089 2^p V(r_1,...,r_N) = 224.189366089 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.93518668e+02 -2.05059094e+02 -1.00831047e+02 | -1.93518668e+02 -2.05059094e+02 -1.00831047e+02 1 7.42349110e+02 2.25475650e+02 -8.53719458e+02 | 7.42349110e+02 2.25475650e+02 -8.53719458e+02 2 3.14904392e+02 -4.09617573e+02 1.45287561e+02 | 3.14904392e+02 -4.09617573e+02 1.45287561e+02 3 -8.63734834e+02 3.89201017e+02 8.09262943e+02 | -8.63734834e+02 3.89201017e+02 8.09262943e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 171.605984919 2^p V(r_1,...,r_N) = 171.605984919 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.13509478e+02 -7.76903787e+01 -1.29772735e+02 | -1.13509478e+02 -7.76903787e+01 -1.29772735e+02 1 4.49070261e+02 5.54984088e+02 -7.00456983e+02 | 4.49070261e+02 5.54984088e+02 -7.00456983e+02 2 9.09082155e+01 -6.31816138e+02 4.86497850e+02 | 9.09082155e+01 -6.31816138e+02 4.86497850e+02 3 -4.26468998e+02 1.54522429e+02 3.43731868e+02 | -4.26468998e+02 1.54522429e+02 3.43731868e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 65.2064748871 2^p V(r_1,...,r_N) = 65.2064748871 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.33202577e+02 -3.81689154e+02 -1.61475893e+02 | -2.33202577e+02 -3.81689154e+02 -1.61475893e+02 1 2.21254469e+02 2.30200229e+02 -9.50034624e+01 | 2.21254469e+02 2.30200229e+02 -9.50034624e+01 2 7.87237977e+01 -3.78014494e+01 5.23036362e+01 | 7.87237977e+01 -3.78014494e+01 5.23036362e+01 3 -6.67756895e+01 1.89290374e+02 2.04175719e+02 | -6.67756895e+01 1.89290374e+02 2.04175719e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -19.0816318871 2^p V(r_1,...,r_N) = -19.0816318871 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.12170009e+01 1.44311114e+01 1.07797333e+01 | 2.12170009e+01 1.44311114e+01 1.07797333e+01 1 -1.30483702e+01 -1.67094081e+01 9.46630359e+00 | -1.30483702e+01 -1.67094081e+01 9.46630359e+00 2 -1.22462326e+01 7.34692184e+00 -1.48209811e+01 | -1.22462326e+01 7.34692184e+00 -1.48209811e+01 3 4.07760194e+00 -5.06862512e+00 -5.42505578e+00 | 4.07760194e+00 -5.06862512e+00 -5.42505578e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.5926993333 2^p V(r_1,...,r_N) = -10.5926993333 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.24090224e+00 1.21647144e+01 9.13044404e+00 | 4.24090224e+00 1.21647144e+01 9.13044404e+00 1 -4.23353951e+00 -4.07188767e+00 5.29269846e+00 | -4.23353951e+00 -4.07188767e+00 5.29269846e+00 2 -6.01132938e+00 3.37510783e+00 -4.15530345e+00 | -6.01132938e+00 3.37510783e+00 -4.15530345e+00 3 6.00396665e+00 -1.14679346e+01 -1.02678391e+01 | 6.00396665e+00 -1.14679346e+01 -1.02678391e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.2692985002 2^p V(r_1,...,r_N) = -10.2692985002 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.02833797e+01 8.02800791e+00 5.10978911e+00 | 1.02833797e+01 8.02800791e+00 5.10978911e+00 1 -1.10699258e+01 -8.31307727e+00 6.48808796e+00 | -1.10699258e+01 -8.31307727e+00 6.48808796e+00 2 -3.35567296e+00 5.00482752e+00 -4.97293120e+00 | -3.35567296e+00 5.00482752e+00 -4.97293120e+00 3 4.14221902e+00 -4.71975816e+00 -6.62494586e+00 | 4.14221902e+00 -4.71975816e+00 -6.62494586e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.91822652216 2^p V(r_1,...,r_N) = -6.91822652216 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.12779402e+00 3.90081263e+00 4.82352661e+00 | 4.12779402e+00 3.90081263e+00 4.82352661e+00 1 -4.23719466e+00 -3.56364908e+00 3.50086895e+00 | -4.23719466e+00 -3.56364908e+00 3.50086895e+00 2 -4.55052410e+00 4.26191052e+00 -4.42841876e+00 | -4.55052410e+00 4.26191052e+00 -4.42841876e+00 3 4.65992474e+00 -4.59907407e+00 -3.89597680e+00 | 4.65992474e+00 -4.59907407e+00 -3.89597680e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -17.4973932151 2^p V(r_1,...,r_N) = -17.4973932151 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.31936790e+01 8.91439504e+00 1.04960614e+01 | 1.31936790e+01 8.91439504e+00 1.04960614e+01 1 -1.01382273e+01 -1.30745522e+01 1.57394471e+01 | -1.01382273e+01 -1.30745522e+01 1.57394471e+01 2 -8.94097797e+00 1.15794287e+01 -2.23595725e+01 | -8.94097797e+00 1.15794287e+01 -2.23595725e+01 3 5.88552620e+00 -7.41927156e+00 -3.87593604e+00 | 5.88552620e+00 -7.41927156e+00 -3.87593604e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -12.9313651348 2^p V(r_1,...,r_N) = -12.9313651348 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.01969753e+00 9.32970576e+00 9.96771151e+00 | 8.01969753e+00 9.32970576e+00 9.96771151e+00 1 -4.54170772e+00 -4.97523224e+00 6.18835302e+00 | -4.54170772e+00 -4.97523224e+00 6.18835302e+00 2 -1.30743346e+01 7.48785996e+00 -1.00437587e+01 | -1.30743346e+01 7.48785996e+00 -1.00437587e+01 3 9.59634481e+00 -1.18423335e+01 -6.11230581e+00 | 9.59634481e+00 -1.18423335e+01 -6.11230581e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.159841014 2^p V(r_1,...,r_N) = -10.159841014 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.59739176e+00 3.72307662e+00 9.37686719e+00 | 8.59739176e+00 3.72307662e+00 9.37686719e+00 1 -6.72971369e+00 -4.37937933e+00 4.87174437e+00 | -6.72971369e+00 -4.37937933e+00 4.87174437e+00 2 -7.11700409e+00 6.77173554e+00 -8.40408666e+00 | -7.11700409e+00 6.77173554e+00 -8.40408666e+00 3 5.24932602e+00 -6.11543283e+00 -5.84452491e+00 | 5.24932602e+00 -6.11543283e+00 -5.84452491e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 554.828518007 2^p V(r_1,...,r_N) = 554.828518007 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.29918873e+03 -6.45346869e+02 -1.21000329e+03 | -1.29918873e+03 -6.45346869e+02 -1.21000329e+03 1 6.59828876e+02 6.35272074e+02 -6.36996861e+02 | 6.59828876e+02 6.35272074e+02 -6.36996861e+02 2 1.21769951e+03 -3.97922018e+02 1.15717579e+03 | 1.21769951e+03 -3.97922018e+02 1.15717579e+03 3 -5.78339664e+02 4.07996813e+02 6.89824366e+02 | -5.78339664e+02 4.07996813e+02 6.89824366e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2270.3730066 2^p V(r_1,...,r_N) = 2270.3730066 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.80499459e+03 -6.49631578e+02 -1.51426715e+03 | -1.80499459e+03 -6.49631578e+02 -1.51426715e+03 1 7.82325862e+03 2.72426904e+02 -9.27909245e+03 | 7.82325862e+03 2.72426904e+02 -9.27909245e+03 2 1.73342542e+03 -7.72097988e+02 1.58299091e+03 | 1.73342542e+03 -7.72097988e+02 1.58299091e+03 3 -7.75168946e+03 1.14930266e+03 9.21036869e+03 | -7.75168946e+03 1.14930266e+03 9.21036869e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1703.57012397 2^p V(r_1,...,r_N) = 1703.57012397 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.41708325e+03 -1.22578789e+03 -5.06662577e+03 | -4.41708325e+03 -1.22578789e+03 -5.06662577e+03 1 1.25746125e+03 1.90514859e+03 -5.50926885e+02 | 1.25746125e+03 1.90514859e+03 -5.50926885e+02 2 4.92019212e+03 -2.42218927e+03 4.67435264e+03 | 4.92019212e+03 -2.42218927e+03 4.67435264e+03 3 -1.76057012e+03 1.74282856e+03 9.43200015e+02 | -1.76057012e+03 1.74282856e+03 9.43200015e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2064.53943684 2^p V(r_1,...,r_N) = 2064.53943684 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.06320913e+03 -5.80936194e+03 -1.84187735e+03 | -5.06320913e+03 -5.80936194e+03 -1.84187735e+03 1 5.52533692e+03 6.80488230e+03 -2.18941996e+03 | 5.52533692e+03 6.80488230e+03 -2.18941996e+03 2 1.67421784e+03 -1.82411052e+03 1.50570158e+03 | 1.67421784e+03 -1.82411052e+03 1.50570158e+03 3 -2.13634564e+03 8.28590158e+02 2.52559574e+03 | -2.13634564e+03 8.28590158e+02 2.52559574e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 744.841378696 2^p V(r_1,...,r_N) = 744.841378696 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.56068391e+03 -3.37486839e+02 -1.87084648e+03 | -2.56068391e+03 -3.37486839e+02 -1.87084648e+03 1 6.95977484e+02 5.33838087e+02 -6.41488441e+02 | 6.95977484e+02 5.33838087e+02 -6.41488441e+02 2 2.27384913e+03 -6.86091102e+02 1.84729092e+03 | 2.27384913e+03 -6.86091102e+02 1.84729092e+03 3 -4.09142705e+02 4.89739853e+02 6.65044003e+02 | -4.09142705e+02 4.89739853e+02 6.65044003e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 810.303868662 2^p V(r_1,...,r_N) = 810.303868662 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.51649055e+03 5.41513189e+01 -2.06450741e+03 | -2.51649055e+03 5.41513189e+01 -2.06450741e+03 1 8.57932836e+02 4.45788899e+02 -9.35114697e+02 | 8.57932836e+02 4.45788899e+02 -9.35114697e+02 2 2.41584310e+03 -9.14143631e+02 2.09435900e+03 | 2.41584310e+03 -9.14143631e+02 2.09435900e+03 3 -7.57285387e+02 4.14203413e+02 9.05263112e+02 | -7.57285387e+02 4.14203413e+02 9.05263112e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1854.7297403 2^p V(r_1,...,r_N) = 1854.7297403 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.09902644e+03 -4.76288942e+03 -2.11570682e+03 | -4.09902644e+03 -4.76288942e+03 -2.11570682e+03 1 3.76709015e+03 3.84447666e+03 -1.13115717e+03 | 3.76709015e+03 3.84447666e+03 -1.13115717e+03 2 2.94533197e+03 -2.13314065e+03 1.54038148e+03 | 2.94533197e+03 -2.13314065e+03 1.54038148e+03 3 -2.61339567e+03 3.05155341e+03 1.70648251e+03 | -2.61339567e+03 3.05155341e+03 1.70648251e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 52667.9044646 2^p V(r_1,...,r_N) = 52667.9044646 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.80412495e+04 -4.15600254e+04 -6.53060589e+04 | -2.80412495e+04 -4.15600254e+04 -6.53060589e+04 1 6.41245566e+04 1.72104912e+05 -1.76049904e+05 | 6.41245566e+04 1.72104912e+05 -1.76049904e+05 2 -1.49539700e+03 -1.90470854e+05 1.90391354e+05 | -1.49539700e+03 -1.90470854e+05 1.90391354e+05 3 -3.45879102e+04 5.99259679e+04 5.09646090e+04 | -3.45879102e+04 5.99259679e+04 5.09646090e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5558.78122026 2^p V(r_1,...,r_N) = 5558.78122026 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.29827226e+04 -3.52112278e+03 -1.02796971e+04 | -1.29827226e+04 -3.52112278e+03 -1.02796971e+04 1 2.70705312e+03 4.92505827e+03 -5.39318838e+03 | 2.70705312e+03 4.92505827e+03 -5.39318838e+03 2 1.67409839e+04 -9.92677596e+03 9.91884643e+03 | 1.67409839e+04 -9.92677596e+03 9.91884643e+03 3 -6.46531443e+03 8.52284047e+03 5.75403909e+03 | -6.46531443e+03 8.52284047e+03 5.75403909e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 54515.0117046 2^p V(r_1,...,r_N) = 54515.0117046 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.98679719e+04 -8.60823054e+03 -2.87382744e+04 | -2.98679719e+04 -8.60823054e+03 -2.87382744e+04 1 2.62129454e+04 5.28970045e+04 -5.72583843e+04 | 2.62129454e+04 5.28970045e+04 -5.72583843e+04 2 1.75006137e+05 -2.61504279e+05 1.41535498e+04 | 1.75006137e+05 -2.61504279e+05 1.41535498e+04 3 -1.71351110e+05 2.17215505e+05 7.18431090e+04 | -1.71351110e+05 2.17215505e+05 7.18431090e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19483.9329742 2^p V(r_1,...,r_N) = 19483.9329742 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.38568186e+04 -3.48221739e+04 -1.98837477e+04 | -1.38568186e+04 -3.48221739e+04 -1.98837477e+04 1 5.71366724e+04 1.42368093e+04 -4.85694255e+04 | 5.71366724e+04 1.42368093e+04 -4.85694255e+04 2 1.27074606e+04 -1.00267930e+04 1.37589355e+04 | 1.27074606e+04 -1.00267930e+04 1.37589355e+04 3 -5.59873144e+04 3.06121576e+04 5.46942377e+04 | -5.59873144e+04 3.06121576e+04 5.46942377e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 36183.8876111 2^p V(r_1,...,r_N) = 36183.8876111 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.11862850e+04 -3.83725936e+04 -4.86361962e+04 | -3.11862850e+04 -3.83725936e+04 -4.86361962e+04 1 1.49986092e+04 1.20800744e+04 -2.27240554e+04 | 1.49986092e+04 1.20800744e+04 -2.27240554e+04 2 1.12242825e+05 -1.21656112e+05 6.49952019e+03 | 1.12242825e+05 -1.21656112e+05 6.49952019e+03 3 -9.60551489e+04 1.47948631e+05 6.48607314e+04 | -9.60551489e+04 1.47948631e+05 6.48607314e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9413.85006219 2^p V(r_1,...,r_N) = 9413.85006219 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.82637304e+04 -6.41184617e+03 -1.93528046e+04 | -2.82637304e+04 -6.41184617e+03 -1.93528046e+04 1 4.34128273e+03 4.90064660e+03 -6.93072515e+03 | 4.34128273e+03 4.90064660e+03 -6.93072515e+03 2 3.34800470e+04 -1.37985330e+04 1.76306459e+04 | 3.34800470e+04 -1.37985330e+04 1.76306459e+04 3 -9.55759935e+03 1.53097326e+04 8.65288388e+03 | -9.55759935e+03 1.53097326e+04 8.65288388e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 21761.4246716 2^p V(r_1,...,r_N) = 21761.4246716 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.68769160e+03 -1.76148781e+04 -2.22913415e+04 | -9.68769160e+03 -1.76148781e+04 -2.22913415e+04 1 2.71741336e+04 2.06697717e+04 -2.51052212e+04 | 2.71741336e+04 2.06697717e+04 -2.51052212e+04 2 6.12772624e+04 -5.21647859e+04 1.24351413e+04 | 6.12772624e+04 -5.21647859e+04 1.24351413e+04 3 -7.87637044e+04 4.91098923e+04 3.49614214e+04 | -7.87637044e+04 4.91098923e+04 3.49614214e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5190.18270803 2^p V(r_1,...,r_N) = 5190.18270803 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.88114316e+03 -8.82209193e+03 -1.01397968e+04 | -7.88114316e+03 -8.82209193e+03 -1.01397968e+04 1 5.89672143e+03 3.52142572e+03 -5.73553680e+03 | 5.89672143e+03 3.52142572e+03 -5.73553680e+03 2 7.92866348e+03 -2.38630971e+03 6.32968583e+03 | 7.92866348e+03 -2.38630971e+03 6.32968583e+03 3 -5.94424175e+03 7.68697592e+03 9.54564775e+03 | -5.94424175e+03 7.68697592e+03 9.54564775e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20762.8152045 2^p V(r_1,...,r_N) = 20762.8152045 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.26289638e+04 -3.34399267e+04 -2.69703340e+04 | -2.26289638e+04 -3.34399267e+04 -2.69703340e+04 1 8.84402445e+03 4.12825477e+04 -4.78974709e+04 | 8.84402445e+03 4.12825477e+04 -4.78974709e+04 2 2.77844205e+04 -3.50700584e+04 5.31739358e+04 | 2.77844205e+04 -3.50700584e+04 5.31739358e+04 3 -1.39994811e+04 2.72274374e+04 2.16938691e+04 | -1.39994811e+04 2.72274374e+04 2.16938691e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 35321.8850279 2^p V(r_1,...,r_N) = 35321.8850279 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.92237816e+03 -5.42057274e+04 -4.71708295e+04 | -9.92237816e+03 -5.42057274e+04 -4.71708295e+04 1 6.88342071e+04 2.45934765e+04 -5.46131794e+04 | 6.88342071e+04 2.45934765e+04 -5.46131794e+04 2 4.88378240e+04 -4.54567068e+04 3.05623386e+04 | 4.88378240e+04 -4.54567068e+04 3.05623386e+04 3 -1.07749653e+05 7.50689577e+04 7.12216703e+04 | -1.07749653e+05 7.50689577e+04 7.12216703e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8690.91429802 2^p V(r_1,...,r_N) = 8690.91429802 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.29188655e+03 -5.50222675e+03 -5.68446439e+03 | -3.29188655e+03 -5.50222675e+03 -5.68446439e+03 1 3.43677944e+03 2.35417657e+04 -2.93155525e+04 | 3.43677944e+03 2.35417657e+04 -2.93155525e+04 2 4.34197665e+03 -2.54460615e+04 2.97209442e+04 | 4.34197665e+03 -2.54460615e+04 2.97209442e+04 3 -4.48686953e+03 7.40652257e+03 5.27907268e+03 | -4.48686953e+03 7.40652257e+03 5.27907268e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9886.3005288 2^p V(r_1,...,r_N) = 9886.3005288 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.49801986e+04 -1.75004551e+04 -1.69493992e+04 | -1.49801986e+04 -1.75004551e+04 -1.69493992e+04 1 1.12702785e+04 6.36214319e+03 -5.29201925e+03 | 1.12702785e+04 6.36214319e+03 -5.29201925e+03 2 1.40555641e+04 -1.53427234e+04 1.11875168e+04 | 1.40555641e+04 -1.53427234e+04 1.11875168e+04 3 -1.03456440e+04 2.64810353e+04 1.10539017e+04 | -1.03456440e+04 2.64810353e+04 1.10539017e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10760.5548295 2^p V(r_1,...,r_N) = 10760.5548295 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.47978640e+04 -1.24581092e+04 -1.65844593e+04 | -1.47978640e+04 -1.24581092e+04 -1.65844593e+04 1 1.30464574e+04 1.29270618e+04 -1.04571224e+04 | 1.30464574e+04 1.29270618e+04 -1.04571224e+04 2 1.93105485e+04 -1.60319046e+04 1.59575034e+04 | 1.93105485e+04 -1.60319046e+04 1.59575034e+04 3 -1.75591419e+04 1.55629520e+04 1.10840783e+04 | -1.75591419e+04 1.55629520e+04 1.10840783e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10196.1737161 2^p V(r_1,...,r_N) = 10196.1737161 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.33248899e+04 -1.27697085e+04 -2.85151546e+04 | -2.33248899e+04 -1.27697085e+04 -2.85151546e+04 1 4.47820230e+03 2.69314499e+03 -4.91887652e+03 | 4.47820230e+03 2.69314499e+03 -4.91887652e+03 2 3.03613026e+04 -4.24985054e+03 2.84092095e+04 | 3.03613026e+04 -4.24985054e+03 2.84092095e+04 3 -1.15146149e+04 1.43264141e+04 5.02482161e+03 | -1.15146149e+04 1.43264141e+04 5.02482161e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 49.3673532678 2^p V(r_1,...,r_N) = 49.3673532678 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.46399893e+01 -6.30309750e+01 -2.37421364e+01 | 2.46399893e+01 -6.30309750e+01 -2.37421364e+01 1 3.95725400e+00 -4.07880524e+00 -3.39227787e+00 | 3.95725400e+00 -4.07880524e+00 -3.39227787e+00 2 -2.30266743e+01 -1.57316943e+01 8.14864435e+00 | -2.30266743e+01 -1.57316943e+01 8.14864435e+00 3 -5.57056897e+00 8.28414746e+01 1.89857699e+01 | -5.57056897e+00 8.28414746e+01 1.89857699e+01 4 2.46399893e+01 -6.30309750e+01 -2.37421364e+01 | 2.46399893e+01 -6.30309750e+01 -2.37421364e+01 5 3.95725400e+00 -4.07880524e+00 -3.39227787e+00 | 3.95725400e+00 -4.07880524e+00 -3.39227787e+00 6 -2.30266743e+01 -1.57316943e+01 8.14864435e+00 | -2.30266743e+01 -1.57316943e+01 8.14864435e+00 7 -5.57056897e+00 8.28414746e+01 1.89857699e+01 | -5.57056897e+00 8.28414746e+01 1.89857699e+01 8 2.46399893e+01 -6.30309750e+01 -2.37421364e+01 | 2.46399893e+01 -6.30309750e+01 -2.37421364e+01 9 3.95725400e+00 -4.07880524e+00 -3.39227787e+00 | 3.95725400e+00 -4.07880524e+00 -3.39227787e+00 10 -2.30266743e+01 -1.57316943e+01 8.14864435e+00 | -2.30266743e+01 -1.57316943e+01 8.14864435e+00 11 -5.57056897e+00 8.28414746e+01 1.89857699e+01 | -5.57056897e+00 8.28414746e+01 1.89857699e+01 12 2.46399893e+01 -6.30309750e+01 -2.37421364e+01 | 2.46399893e+01 -6.30309750e+01 -2.37421364e+01 13 3.95725400e+00 -4.07880524e+00 -3.39227787e+00 | 3.95725400e+00 -4.07880524e+00 -3.39227787e+00 14 -2.30266743e+01 -1.57316943e+01 8.14864435e+00 | -2.30266743e+01 -1.57316943e+01 8.14864435e+00 15 -5.57056897e+00 8.28414746e+01 1.89857699e+01 | -5.57056897e+00 8.28414746e+01 1.89857699e+01 16 2.46399893e+01 -6.30309750e+01 -2.37421364e+01 | 2.46399893e+01 -6.30309750e+01 -2.37421364e+01 17 3.95725400e+00 -4.07880524e+00 -3.39227787e+00 | 3.95725400e+00 -4.07880524e+00 -3.39227787e+00 18 -2.30266743e+01 -1.57316943e+01 8.14864435e+00 | -2.30266743e+01 -1.57316943e+01 8.14864435e+00 19 -5.57056897e+00 8.28414746e+01 1.89857699e+01 | -5.57056897e+00 8.28414746e+01 1.89857699e+01 20 2.46399893e+01 -6.30309750e+01 -2.37421364e+01 | 2.46399893e+01 -6.30309750e+01 -2.37421364e+01 21 3.95725400e+00 -4.07880524e+00 -3.39227787e+00 | 3.95725400e+00 -4.07880524e+00 -3.39227787e+00 22 -2.30266743e+01 -1.57316943e+01 8.14864435e+00 | -2.30266743e+01 -1.57316943e+01 8.14864435e+00 23 -5.57056897e+00 8.28414746e+01 1.89857699e+01 | -5.57056897e+00 8.28414746e+01 1.89857699e+01 24 2.46399893e+01 -6.30309750e+01 -2.37421364e+01 | 2.46399893e+01 -6.30309750e+01 -2.37421364e+01 25 3.95725400e+00 -4.07880524e+00 -3.39227787e+00 | 3.95725400e+00 -4.07880524e+00 -3.39227787e+00 26 -2.30266743e+01 -1.57316943e+01 8.14864435e+00 | -2.30266743e+01 -1.57316943e+01 8.14864435e+00 27 -5.57056897e+00 8.28414746e+01 1.89857699e+01 | -5.57056897e+00 8.28414746e+01 1.89857699e+01 28 2.46399893e+01 -6.30309750e+01 -2.37421364e+01 | 2.46399893e+01 -6.30309750e+01 -2.37421364e+01 29 3.95725400e+00 -4.07880524e+00 -3.39227787e+00 | 3.95725400e+00 -4.07880524e+00 -3.39227787e+00 30 -2.30266743e+01 -1.57316943e+01 8.14864435e+00 | -2.30266743e+01 -1.57316943e+01 8.14864435e+00 31 -5.57056897e+00 8.28414746e+01 1.89857699e+01 | -5.57056897e+00 8.28414746e+01 1.89857699e+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)) = 8.59879941341 2^p V(r_1,...,r_N) = 8.59879941341 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.68190086e+00 6.78537499e-01 -1.11474299e+00 | -2.68190086e+00 6.78537499e-01 -1.11474299e+00 1 1.12028591e+01 3.59978495e+00 -1.94172354e+01 | 1.12028591e+01 3.59978495e+00 -1.94172354e+01 2 3.59404773e+00 -6.30671631e+00 1.01179649e+01 | 3.59404773e+00 -6.30671631e+00 1.01179649e+01 3 -1.21150060e+01 2.02839386e+00 1.04140136e+01 | -1.21150060e+01 2.02839386e+00 1.04140136e+01 4 -2.68190086e+00 6.78537499e-01 -1.11474299e+00 | -2.68190086e+00 6.78537499e-01 -1.11474299e+00 5 1.12028591e+01 3.59978495e+00 -1.94172354e+01 | 1.12028591e+01 3.59978495e+00 -1.94172354e+01 6 3.59404773e+00 -6.30671631e+00 1.01179649e+01 | 3.59404773e+00 -6.30671631e+00 1.01179649e+01 7 -1.21150060e+01 2.02839386e+00 1.04140136e+01 | -1.21150060e+01 2.02839386e+00 1.04140136e+01 8 -2.68190086e+00 6.78537499e-01 -1.11474299e+00 | -2.68190086e+00 6.78537499e-01 -1.11474299e+00 9 1.12028591e+01 3.59978495e+00 -1.94172354e+01 | 1.12028591e+01 3.59978495e+00 -1.94172354e+01 10 3.59404773e+00 -6.30671631e+00 1.01179649e+01 | 3.59404773e+00 -6.30671631e+00 1.01179649e+01 11 -1.21150060e+01 2.02839386e+00 1.04140136e+01 | -1.21150060e+01 2.02839386e+00 1.04140136e+01 12 -2.68190086e+00 6.78537499e-01 -1.11474299e+00 | -2.68190086e+00 6.78537499e-01 -1.11474299e+00 13 1.12028591e+01 3.59978495e+00 -1.94172354e+01 | 1.12028591e+01 3.59978495e+00 -1.94172354e+01 14 3.59404773e+00 -6.30671631e+00 1.01179649e+01 | 3.59404773e+00 -6.30671631e+00 1.01179649e+01 15 -1.21150060e+01 2.02839386e+00 1.04140136e+01 | -1.21150060e+01 2.02839386e+00 1.04140136e+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)) = 562.60404662 2^p V(r_1,...,r_N) = 562.60404662 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.03600836e+03 -9.68722862e+02 -2.67442472e+03 | 2.03600836e+03 -9.68722862e+02 -2.67442472e+03 1 1.80210457e+01 2.18433893e+00 -9.71111103e+00 | 1.80210457e+01 2.18433893e+00 -9.71111103e+00 2 -2.03600813e+03 9.68756061e+02 2.67443135e+03 | -2.03600813e+03 9.68756061e+02 2.67443135e+03 3 -1.80212805e+01 -2.21753756e+00 9.70448877e+00 | -1.80212805e+01 -2.21753756e+00 9.70448877e+00 4 2.03600836e+03 -9.68722862e+02 -2.67442472e+03 | 2.03600836e+03 -9.68722862e+02 -2.67442472e+03 5 1.80210457e+01 2.18433893e+00 -9.71111103e+00 | 1.80210457e+01 2.18433893e+00 -9.71111103e+00 6 -2.03600813e+03 9.68756061e+02 2.67443135e+03 | -2.03600813e+03 9.68756061e+02 2.67443135e+03 7 -1.80212805e+01 -2.21753756e+00 9.70448877e+00 | -1.80212805e+01 -2.21753756e+00 9.70448877e+00 8 2.03600836e+03 -9.68722862e+02 -2.67442472e+03 | 2.03600836e+03 -9.68722862e+02 -2.67442472e+03 9 1.80210457e+01 2.18433893e+00 -9.71111103e+00 | 1.80210457e+01 2.18433893e+00 -9.71111103e+00 10 -2.03600813e+03 9.68756061e+02 2.67443135e+03 | -2.03600813e+03 9.68756061e+02 2.67443135e+03 11 -1.80212805e+01 -2.21753756e+00 9.70448877e+00 | -1.80212805e+01 -2.21753756e+00 9.70448877e+00 12 2.03600836e+03 -9.68722862e+02 -2.67442472e+03 | 2.03600836e+03 -9.68722862e+02 -2.67442472e+03 13 1.80210457e+01 2.18433893e+00 -9.71111103e+00 | 1.80210457e+01 2.18433893e+00 -9.71111103e+00 14 -2.03600813e+03 9.68756061e+02 2.67443135e+03 | -2.03600813e+03 9.68756061e+02 2.67443135e+03 15 -1.80212805e+01 -2.21753756e+00 9.70448877e+00 | -1.80212805e+01 -2.21753756e+00 9.70448877e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 6.68115566898 2^p V(r_1,...,r_N) = 6.68115566898 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.46329291e+00 -1.86163227e+00 -2.02615798e+00 | -3.46329291e+00 -1.86163227e+00 -2.02615798e+00 1 2.43414837e+01 2.06624922e+01 -2.63091394e+01 | 2.43414837e+01 2.06624922e+01 -2.63091394e+01 2 -2.27302400e+00 -2.57118758e+01 1.17501411e+01 | -2.27302400e+00 -2.57118758e+01 1.17501411e+01 3 -1.86051668e+01 6.91101589e+00 1.65851563e+01 | -1.86051668e+01 6.91101589e+00 1.65851563e+01 4 -3.46329291e+00 -1.86163227e+00 -2.02615798e+00 | -3.46329291e+00 -1.86163227e+00 -2.02615798e+00 5 2.43414837e+01 2.06624922e+01 -2.63091394e+01 | 2.43414837e+01 2.06624922e+01 -2.63091394e+01 6 -2.27302400e+00 -2.57118758e+01 1.17501411e+01 | -2.27302400e+00 -2.57118758e+01 1.17501411e+01 7 -1.86051668e+01 6.91101589e+00 1.65851563e+01 | -1.86051668e+01 6.91101589e+00 1.65851563e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 5.1804116115 2^p V(r_1,...,r_N) = 5.1804116115 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.01494452e+00 -1.43593455e+00 -3.89072758e+00 | -2.01494452e+00 -1.43593455e+00 -3.89072758e+00 1 3.60435728e+00 -8.07468829e+00 -6.13575447e+00 | 3.60435728e+00 -8.07468829e+00 -6.13575447e+00 2 3.73978459e+00 5.14064078e+00 7.38111639e+00 | 3.73978459e+00 5.14064078e+00 7.38111639e+00 3 -5.32919734e+00 4.36998205e+00 2.64536566e+00 | -5.32919734e+00 4.36998205e+00 2.64536566e+00 4 -2.01494452e+00 -1.43593455e+00 -3.89072758e+00 | -2.01494452e+00 -1.43593455e+00 -3.89072758e+00 5 3.60435728e+00 -8.07468829e+00 -6.13575447e+00 | 3.60435728e+00 -8.07468829e+00 -6.13575447e+00 6 3.73978459e+00 5.14064078e+00 7.38111639e+00 | 3.73978459e+00 5.14064078e+00 7.38111639e+00 7 -5.32919734e+00 4.36998205e+00 2.64536566e+00 | -5.32919734e+00 4.36998205e+00 2.64536566e+00 8 -2.01494452e+00 -1.43593455e+00 -3.89072758e+00 | -2.01494452e+00 -1.43593455e+00 -3.89072758e+00 9 3.60435728e+00 -8.07468829e+00 -6.13575447e+00 | 3.60435728e+00 -8.07468829e+00 -6.13575447e+00 10 3.73978459e+00 5.14064078e+00 7.38111639e+00 | 3.73978459e+00 5.14064078e+00 7.38111639e+00 11 -5.32919734e+00 4.36998205e+00 2.64536566e+00 | -5.32919734e+00 4.36998205e+00 2.64536566e+00 12 -2.01494452e+00 -1.43593455e+00 -3.89072758e+00 | -2.01494452e+00 -1.43593455e+00 -3.89072758e+00 13 3.60435728e+00 -8.07468829e+00 -6.13575447e+00 | 3.60435728e+00 -8.07468829e+00 -6.13575447e+00 14 3.73978459e+00 5.14064078e+00 7.38111639e+00 | 3.73978459e+00 5.14064078e+00 7.38111639e+00 15 -5.32919734e+00 4.36998205e+00 2.64536566e+00 | -5.32919734e+00 4.36998205e+00 2.64536566e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 793.048641599 2^p V(r_1,...,r_N) = 793.048641599 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.65061792e+02 -2.03159268e+03 -7.01989997e+02 | -6.65061792e+02 -2.03159268e+03 -7.01989997e+02 1 6.67843251e+02 2.02473682e+03 6.72750020e+02 | 6.67843251e+02 2.02473682e+03 6.72750020e+02 2 4.46770822e+03 -5.65169098e+03 3.62622703e+03 | 4.46770822e+03 -5.65169098e+03 3.62622703e+03 3 -4.47048968e+03 5.65854684e+03 -3.59698705e+03 | -4.47048968e+03 5.65854684e+03 -3.59698705e+03 4 -6.65061792e+02 -2.03159268e+03 -7.01989997e+02 | -6.65061792e+02 -2.03159268e+03 -7.01989997e+02 5 6.67843251e+02 2.02473682e+03 6.72750020e+02 | 6.67843251e+02 2.02473682e+03 6.72750020e+02 6 4.46770822e+03 -5.65169098e+03 3.62622703e+03 | 4.46770822e+03 -5.65169098e+03 3.62622703e+03 7 -4.47048968e+03 5.65854684e+03 -3.59698705e+03 | -4.47048968e+03 5.65854684e+03 -3.59698705e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 8.25087424035 2^p V(r_1,...,r_N) = 8.25087424035 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.40386047e+01 1.28161490e+01 -3.76785753e+01 | -5.40386047e+01 1.28161490e+01 -3.76785753e+01 1 5.45635490e+00 4.28493557e+00 -7.29157201e+00 | 5.45635490e+00 4.28493557e+00 -7.29157201e+00 2 4.91890464e+01 -1.83743903e+01 4.39378877e+01 | 4.91890464e+01 -1.83743903e+01 4.39378877e+01 3 -6.06796640e-01 1.27330575e+00 1.03225962e+00 | -6.06796640e-01 1.27330575e+00 1.03225962e+00 4 -5.40386047e+01 1.28161490e+01 -3.76785753e+01 | -5.40386047e+01 1.28161490e+01 -3.76785753e+01 5 5.45635490e+00 4.28493557e+00 -7.29157201e+00 | 5.45635490e+00 4.28493557e+00 -7.29157201e+00 6 4.91890464e+01 -1.83743903e+01 4.39378877e+01 | 4.91890464e+01 -1.83743903e+01 4.39378877e+01 7 -6.06796640e-01 1.27330575e+00 1.03225962e+00 | -6.06796640e-01 1.27330575e+00 1.03225962e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nh, PBC = TTT (Configuration in file "config-Nh-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1669.91127289 2^p V(r_1,...,r_N) = 1669.91127289 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.80558153e+03 -9.95660317e+02 -2.39465438e+03 | -1.80558153e+03 -9.95660317e+02 -2.39465438e+03 1 7.95709418e+02 1.04088022e+03 -1.08201212e+03 | 7.95709418e+02 1.04088022e+03 -1.08201212e+03 2 7.10591990e+03 -6.81943644e+03 1.71978582e+03 | 7.10591990e+03 -6.81943644e+03 1.71978582e+03 3 -6.09604779e+03 6.77421654e+03 1.75688068e+03 | -6.09604779e+03 6.77421654e+03 1.75688068e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nh, PBC = TTF (Configuration in file "config-Nh-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 292.602190691 2^p V(r_1,...,r_N) = 292.602190691 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.26402600e+02 -2.47248815e+02 -8.46944360e+02 | -8.26402600e+02 -2.47248815e+02 -8.46944360e+02 1 1.42672220e+02 2.28184910e+02 -1.14395219e+02 | 1.42672220e+02 2.28184910e+02 -1.14395219e+02 2 1.22895347e+03 -4.88801523e+02 7.26879433e+02 | 1.22895347e+03 -4.88801523e+02 7.26879433e+02 3 -5.45223086e+02 5.07865428e+02 2.34460146e+02 | -5.45223086e+02 5.07865428e+02 2.34460146e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nh, PBC = TFT (Configuration in file "config-Nh-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 63.5773206962 2^p V(r_1,...,r_N) = 63.5773206962 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.92181640e+02 -1.56091797e+02 -3.52525616e+01 | -1.92181640e+02 -1.56091797e+02 -3.52525616e+01 1 2.36283367e+02 1.51491123e+02 -1.39613909e+02 | 2.36283367e+02 1.51491123e+02 -1.39613909e+02 2 3.72259204e+01 -6.13870932e+01 6.26844671e+01 | 3.72259204e+01 -6.13870932e+01 6.26844671e+01 3 -8.13276474e+01 6.59877667e+01 1.12182004e+02 | -8.13276474e+01 6.59877667e+01 1.12182004e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nh, PBC = TFF (Configuration in file "config-Nh-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 62.6203920658 2^p V(r_1,...,r_N) = 62.6203920658 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.58664432e+02 -9.95324850e+01 -1.58178401e+02 | -1.58664432e+02 -9.95324850e+01 -1.58178401e+02 1 2.92453839e+01 1.26933701e+02 -1.13595539e+02 | 2.92453839e+01 1.26933701e+02 -1.13595539e+02 2 1.81936897e+02 -7.94872698e+01 2.28145261e+02 | 1.81936897e+02 -7.94872698e+01 2.28145261e+02 3 -5.25178483e+01 5.20860539e+01 4.36286791e+01 | -5.25178483e+01 5.20860539e+01 4.36286791e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nh, PBC = FTT (Configuration in file "config-Nh-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 85.9268720418 2^p V(r_1,...,r_N) = 85.9268720418 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.12349728e+02 -2.61087899e+02 -1.51047839e+02 | -2.12349728e+02 -2.61087899e+02 -1.51047839e+02 1 1.99754885e+02 2.64868130e+02 -1.10247749e+02 | 1.99754885e+02 2.64868130e+02 -1.10247749e+02 2 7.28527551e+01 -1.05356575e+02 1.27722534e+02 | 7.28527551e+01 -1.05356575e+02 1.27722534e+02 3 -6.02579112e+01 1.01576344e+02 1.33573053e+02 | -6.02579112e+01 1.01576344e+02 1.33573053e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nh, PBC = FTF (Configuration in file "config-Nh-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 387.665102404 2^p V(r_1,...,r_N) = 387.665102404 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.35749338e+03 -3.04133393e+02 -1.02656916e+03 | -1.35749338e+03 -3.04133393e+02 -1.02656916e+03 1 5.53652169e+02 2.32858733e+02 -8.14974294e+02 | 5.53652169e+02 2.32858733e+02 -8.14974294e+02 2 1.31907391e+03 -8.22042345e+01 1.04919803e+03 | 1.31907391e+03 -8.22042345e+01 1.04919803e+03 3 -5.15232699e+02 1.53478895e+02 7.92345423e+02 | -5.15232699e+02 1.53478895e+02 7.92345423e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nh, PBC = FFT (Configuration in file "config-Nh-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 561.151333156 2^p V(r_1,...,r_N) = 561.151333156 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.71357594e+02 -1.63200549e+02 -4.97559134e+02 | -5.71357594e+02 -1.63200549e+02 -4.97559134e+02 1 9.00768040e+02 1.73135706e+03 -1.90155132e+03 | 9.00768040e+02 1.73135706e+03 -1.90155132e+03 2 1.64029539e+02 -2.26288170e+03 2.05814989e+03 | 1.64029539e+02 -2.26288170e+03 2.05814989e+03 3 -4.93439985e+02 6.94725190e+02 3.40960566e+02 | -4.93439985e+02 6.94725190e+02 3.40960566e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9.59858056136 2^p V(r_1,...,r_N) = 9.59858056136 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.43022043e+01 -5.77135941e+01 -1.65087715e+01 | -3.43022043e+01 -5.77135941e+01 -1.65087715e+01 1 4.45612200e+01 5.61512241e+01 -2.59151168e+01 | 4.45612200e+01 5.61512241e+01 -2.59151168e+01 2 8.36492747e+01 -5.77557237e+01 8.13290500e+00 | 8.36492747e+01 -5.77557237e+01 8.13290500e+00 3 -9.39082904e+01 5.93180936e+01 3.42909833e+01 | -9.39082904e+01 5.93180936e+01 3.42909833e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 44.840575755 2^p V(r_1,...,r_N) = 44.840575755 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.24351444e+02 -6.46894277e+01 -1.24659871e+02 | -1.24351444e+02 -6.46894277e+01 -1.24659871e+02 1 5.16183202e+01 4.36169185e+01 -5.88888221e+01 | 5.16183202e+01 4.36169185e+01 -5.88888221e+01 2 2.29441313e+02 -1.57518428e+02 1.12909540e+02 | 2.29441313e+02 -1.57518428e+02 1.12909540e+02 3 -1.56708189e+02 1.78590937e+02 7.06391524e+01 | -1.56708189e+02 1.78590937e+02 7.06391524e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 175.831601902 2^p V(r_1,...,r_N) = 175.831601902 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.40595755e+02 -1.72048925e+02 -1.05061260e+02 | -1.40595755e+02 -1.72048925e+02 -1.05061260e+02 1 3.88563015e+02 4.02423532e+02 -7.93281075e+02 | 3.88563015e+02 4.02423532e+02 -7.93281075e+02 2 1.96749454e+02 -4.50567941e+02 4.74113112e+02 | 1.96749454e+02 -4.50567941e+02 4.74113112e+02 3 -4.44716714e+02 2.20193334e+02 4.24229223e+02 | -4.44716714e+02 2.20193334e+02 4.24229223e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.611111744686 2^p V(r_1,...,r_N) = 0.611111744686 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.75058536e+01 -4.54503860e+00 -5.72524057e+01 | -4.75058536e+01 -4.54503860e+00 -5.72524057e+01 1 1.81268628e+01 2.18095707e+01 -2.11941679e+01 | 1.81268628e+01 2.18095707e+01 -2.11941679e+01 2 4.59660974e+01 -3.62770362e+01 4.71869103e+01 | 4.59660974e+01 -3.62770362e+01 4.71869103e+01 3 -1.65871066e+01 1.90125040e+01 3.12596633e+01 | -1.65871066e+01 1.90125040e+01 3.12596633e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 99.0593920974 2^p V(r_1,...,r_N) = 99.0593920974 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.17813137e+02 -3.47313940e+02 -4.85485380e+02 | -1.17813137e+02 -3.47313940e+02 -4.85485380e+02 1 9.87772762e+01 1.01567992e+02 -7.24395077e+01 | 9.87772762e+01 1.01567992e+02 -7.24395077e+01 2 1.49149116e+02 -1.10104821e+02 1.89227034e+02 | 1.49149116e+02 -1.10104821e+02 1.89227034e+02 3 -1.30113256e+02 3.55850769e+02 3.68697854e+02 | -1.30113256e+02 3.55850769e+02 3.68697854e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 395.696849282 2^p V(r_1,...,r_N) = 395.696849282 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.04829326e+03 -1.52258887e+03 -6.18118239e+02 | -1.04829326e+03 -1.52258887e+03 -6.18118239e+02 1 9.99704541e+02 1.40593031e+03 -1.12532643e+02 | 9.99704541e+02 1.40593031e+03 -1.12532643e+02 2 7.93041903e+02 -4.10703563e+02 3.86441381e+02 | 7.93041903e+02 -4.10703563e+02 3.86441381e+02 3 -7.44453183e+02 5.27362123e+02 3.44209501e+02 | -7.44453183e+02 5.27362123e+02 3.44209501e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 175.186725777 2^p V(r_1,...,r_N) = 175.186725777 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.23772520e+02 -5.54333720e+02 -4.17462270e+02 | -4.23772520e+02 -5.54333720e+02 -4.17462270e+02 1 2.96503621e+02 1.61021039e+02 -1.40180725e+02 | 2.96503621e+02 1.61021039e+02 -1.40180725e+02 2 3.30938357e+02 -3.08862141e+02 2.80774826e+02 | 3.30938357e+02 -3.08862141e+02 2.80774826e+02 3 -2.03669458e+02 7.02174822e+02 2.76868169e+02 | -2.03669458e+02 7.02174822e+02 2.76868169e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 172.165287173 2^p V(r_1,...,r_N) = 172.165287173 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.84288006e+02 -2.07352486e+02 -2.11288426e+02 | -1.84288006e+02 -2.07352486e+02 -2.11288426e+02 1 2.21024717e+02 1.61420566e+02 -2.84495781e+02 | 2.21024717e+02 1.61420566e+02 -2.84495781e+02 2 1.70385783e+02 -3.11649147e+02 1.96693082e+02 | 1.70385783e+02 -3.11649147e+02 1.96693082e+02 3 -2.07122493e+02 3.57581067e+02 2.99091125e+02 | -2.07122493e+02 3.57581067e+02 2.99091125e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 661.482806029 2^p V(r_1,...,r_N) = 661.482806029 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.44930926e+02 -1.27165989e+03 -1.24362230e+03 | -6.44930926e+02 -1.27165989e+03 -1.24362230e+03 1 9.44345535e+02 3.59862291e+02 -8.31512765e+02 | 9.44345535e+02 3.59862291e+02 -8.31512765e+02 2 8.36497090e+02 -7.18427314e+02 7.92531990e+02 | 8.36497090e+02 -7.18427314e+02 7.92531990e+02 3 -1.13591170e+03 1.63022492e+03 1.28260308e+03 | -1.13591170e+03 1.63022492e+03 1.28260308e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 357.938251008 2^p V(r_1,...,r_N) = 357.938251008 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.22640017e+02 -1.06174564e+03 -1.22947301e+03 | -2.22640017e+02 -1.06174564e+03 -1.22947301e+03 1 2.69596858e+02 2.35287017e+02 -1.57289913e+02 | 2.69596858e+02 2.35287017e+02 -1.57289913e+02 2 2.06142142e+02 -2.37793074e+02 2.59453534e+02 | 2.06142142e+02 -2.37793074e+02 2.59453534e+02 3 -2.53098982e+02 1.06425169e+03 1.12730939e+03 | -2.53098982e+02 1.06425169e+03 1.12730939e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 384.868684332 2^p V(r_1,...,r_N) = 384.868684332 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.11721479e+02 -9.98791693e+02 -8.84831402e+02 | -2.11721479e+02 -9.98791693e+02 -8.84831402e+02 1 1.48109439e+02 2.95335427e+02 -3.52523024e+02 | 1.48109439e+02 2.95335427e+02 -3.52523024e+02 2 5.78996032e+02 -3.71403786e+02 3.99707727e+02 | 5.78996032e+02 -3.71403786e+02 3.99707727e+02 3 -5.15383993e+02 1.07486005e+03 8.37646699e+02 | -5.15383993e+02 1.07486005e+03 8.37646699e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 411.902309308 2^p V(r_1,...,r_N) = 411.902309308 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.23793106e+03 -4.23202066e+02 -1.32821727e+03 | -1.23793106e+03 -4.23202066e+02 -1.32821727e+03 1 2.98230434e+02 3.50535719e+02 -1.44715209e+02 | 2.98230434e+02 3.50535719e+02 -1.44715209e+02 2 1.14970480e+03 -3.01346318e+02 1.04954876e+03 | 1.14970480e+03 -3.01346318e+02 1.04954876e+03 3 -2.10004168e+02 3.74012665e+02 4.23383713e+02 | -2.10004168e+02 3.74012665e+02 4.23383713e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 937.917933623 2^p V(r_1,...,r_N) = 937.917933623 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.11296207e+03 -3.72406397e+02 -1.11631088e+03 | -1.11296207e+03 -3.72406397e+02 -1.11631088e+03 1 9.99432294e+02 2.80010575e+03 -2.72267055e+03 | 9.99432294e+02 2.80010575e+03 -2.72267055e+03 2 5.88193116e+02 -2.96892459e+03 3.54628896e+03 | 5.88193116e+02 -2.96892459e+03 3.54628896e+03 3 -4.74663342e+02 5.41225234e+02 2.92692473e+02 | -4.74663342e+02 5.41225234e+02 2.92692473e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1624.47923529 2^p V(r_1,...,r_N) = 1624.47923529 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.10028144e+02 -6.48772475e+02 -1.07467812e+03 | -8.10028144e+02 -6.48772475e+02 -1.07467812e+03 1 1.91005744e+03 7.23694352e+03 -5.53961305e+03 | 1.91005744e+03 7.23694352e+03 -5.53961305e+03 2 -4.62761625e+02 -7.36886225e+03 6.07350163e+03 | -4.62761625e+02 -7.36886225e+03 6.07350163e+03 3 -6.37267674e+02 7.80691195e+02 5.40789545e+02 | -6.37267674e+02 7.80691195e+02 5.40789545e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 32576.015921 2^p V(r_1,...,r_N) = 32576.015921 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.14741700e+05 1.22481784e+04 -1.24726714e+05 | -1.14741700e+05 1.22481784e+04 -1.24726714e+05 1 9.14036579e+03 9.91989969e+03 -4.56933221e+03 | 9.14036579e+03 9.91989969e+03 -4.56933221e+03 2 1.19470154e+05 -4.79938509e+04 1.10524637e+05 | 1.19470154e+05 -4.79938509e+04 1.10524637e+05 3 -1.38688195e+04 2.58257729e+04 1.87714089e+04 | -1.38688195e+04 2.58257729e+04 1.87714089e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31713.430467 2^p V(r_1,...,r_N) = 31713.430467 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.30049580e+04 -3.49846559e+04 -3.27186225e+04 | -3.30049580e+04 -3.49846559e+04 -3.27186225e+04 1 2.50296914e+04 3.60845239e+04 -1.48899582e+04 | 2.50296914e+04 3.60845239e+04 -1.48899582e+04 2 8.22833113e+04 -8.60637336e+04 2.50001309e+04 | 8.22833113e+04 -8.60637336e+04 2.50001309e+04 3 -7.43080447e+04 8.49638656e+04 2.26084497e+04 | -7.43080447e+04 8.49638656e+04 2.26084497e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 105573.478415 2^p V(r_1,...,r_N) = 105573.478415 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.50309830e+05 -1.17336008e+05 -1.86424350e+05 | -1.50309830e+05 -1.17336008e+05 -1.86424350e+05 1 2.32183857e+05 1.04827477e+05 -2.93788270e+05 | 2.32183857e+05 1.04827477e+05 -2.93788270e+05 2 1.61473043e+05 -1.69339944e+04 1.42298612e+05 | 1.61473043e+05 -1.69339944e+04 1.42298612e+05 3 -2.43347069e+05 2.94425256e+04 3.37914007e+05 | -2.43347069e+05 2.94425256e+04 3.37914007e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 26305.7395796 2^p V(r_1,...,r_N) = 26305.7395796 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.44462783e+04 -1.47271955e+04 -3.01823885e+04 | -2.44462783e+04 -1.47271955e+04 -3.01823885e+04 1 3.41237779e+04 1.43293855e+04 -4.19930930e+04 | 3.41237779e+04 1.43293855e+04 -4.19930930e+04 2 5.35539142e+04 -4.94663471e+04 5.01558162e+04 | 5.35539142e+04 -4.94663471e+04 5.01558162e+04 3 -6.32314138e+04 4.98641571e+04 2.20196654e+04 | -6.32314138e+04 4.98641571e+04 2.20196654e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25680.0275517 2^p V(r_1,...,r_N) = 25680.0275517 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.25698262e+04 -2.24893149e+04 -5.26079031e+04 | -5.25698262e+04 -2.24893149e+04 -5.26079031e+04 1 1.56089029e+04 1.63990365e+04 -1.29715210e+04 | 1.56089029e+04 1.63990365e+04 -1.29715210e+04 2 7.33112548e+04 -4.36721404e+04 3.97989709e+04 | 7.33112548e+04 -4.36721404e+04 3.97989709e+04 3 -3.63503314e+04 4.97624188e+04 2.57804533e+04 | -3.63503314e+04 4.97624188e+04 2.57804533e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 83629.7102919 2^p V(r_1,...,r_N) = 83629.7102919 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.06613241e+05 -1.95333369e+05 -1.81635723e+05 | -1.06613241e+05 -1.95333369e+05 -1.81635723e+05 1 2.37457361e+04 1.52425603e+05 -1.27499318e+05 | 2.37457361e+04 1.52425603e+05 -1.27499318e+05 2 1.03127726e+05 -1.51278489e+05 1.54971764e+05 | 1.03127726e+05 -1.51278489e+05 1.54971764e+05 3 -2.02602205e+04 1.94186255e+05 1.54163277e+05 | -2.02602205e+04 1.94186255e+05 1.54163277e+05 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 24575.4582625 2^p V(r_1,...,r_N) = 24575.4582625 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.32910278e+04 -5.40923051e+04 -5.70424526e+04 | -3.32910278e+04 -5.40923051e+04 -5.70424526e+04 1 1.96179828e+04 3.96928212e+04 -2.45556355e+04 | 1.96179828e+04 3.96928212e+04 -2.45556355e+04 2 2.92073620e+04 -2.49314018e+04 3.74194128e+04 | 2.92073620e+04 -2.49314018e+04 3.74194128e+04 3 -1.55343171e+04 3.93308858e+04 4.41786753e+04 | -1.55343171e+04 3.93308858e+04 4.41786753e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.47324808734 2^p V(r_1,...,r_N) = -2.47324808734 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.22877550e+00 1.55899113e+00 1.83910546e+00 | 1.22877550e+00 1.55899113e+00 1.83910546e+00 1 -1.13861446e+00 -8.77128493e-01 1.00922361e+00 | -1.13861446e+00 -8.77128493e-01 1.00922361e+00 2 -2.01332045e+00 1.68739782e+00 -1.96913993e+00 | -2.01332045e+00 1.68739782e+00 -1.96913993e+00 3 1.92315940e+00 -2.36926046e+00 -8.79189138e-01 | 1.92315940e+00 -2.36926046e+00 -8.79189138e-01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.78186997088 2^p V(r_1,...,r_N) = -2.78186997088 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.21424676e+00 1.93950958e+00 1.86735928e+00 | 2.21424676e+00 1.93950958e+00 1.86735928e+00 1 -2.41633157e+00 -1.93124709e+00 1.80323258e+00 | -2.41633157e+00 -1.93124709e+00 1.80323258e+00 2 -1.37735230e+00 1.21822146e+00 -1.46200419e+00 | -1.37735230e+00 1.21822146e+00 -1.46200419e+00 3 1.57943711e+00 -1.22648394e+00 -2.20858768e+00 | 1.57943711e+00 -1.22648394e+00 -2.20858768e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.99330525102 2^p V(r_1,...,r_N) = -4.99330525102 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.26139854e+00 4.00741055e+00 3.04322852e+00 | 3.26139854e+00 4.00741055e+00 3.04322852e+00 1 -3.64812651e+00 -4.21623468e+00 3.46979520e+00 | -3.64812651e+00 -4.21623468e+00 3.46979520e+00 2 -3.03636443e+00 3.21048397e+00 -3.61719619e+00 | -3.03636443e+00 3.21048397e+00 -3.61719619e+00 3 3.42309239e+00 -3.00165984e+00 -2.89582753e+00 | 3.42309239e+00 -3.00165984e+00 -2.89582753e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.31027213215 2^p V(r_1,...,r_N) = -4.31027213215 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.38605753e+00 2.20669070e+00 2.52397676e+00 | 1.38605753e+00 2.20669070e+00 2.52397676e+00 1 -2.70988659e+00 -2.24782588e+00 2.28035229e+00 | -2.70988659e+00 -2.24782588e+00 2.28035229e+00 2 -3.67100747e+00 3.92357710e+00 -1.87453592e+00 | -3.67100747e+00 3.92357710e+00 -1.87453592e+00 3 4.99483652e+00 -3.88244191e+00 -2.92979312e+00 | 4.99483652e+00 -3.88244191e+00 -2.92979312e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.18204061315 2^p V(r_1,...,r_N) = -4.18204061315 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.45249986e+00 4.26649352e+00 4.44555026e+00 | 1.45249986e+00 4.26649352e+00 4.44555026e+00 1 -2.86461458e+00 -2.18299577e+00 1.93324366e+00 | -2.86461458e+00 -2.18299577e+00 1.93324366e+00 2 -1.69384829e+00 1.64382178e+00 -1.54635771e+00 | -1.69384829e+00 1.64382178e+00 -1.54635771e+00 3 3.10596301e+00 -3.72731952e+00 -4.83243621e+00 | 3.10596301e+00 -3.72731952e+00 -4.83243621e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.48728200816 2^p V(r_1,...,r_N) = -2.48728200816 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.94512166e+00 1.98058964e+00 1.11722504e+00 | 2.94512166e+00 1.98058964e+00 1.11722504e+00 1 -2.90712038e+00 -1.97974893e+00 1.42265548e+00 | -2.90712038e+00 -1.97974893e+00 1.42265548e+00 2 -7.26417491e-01 1.18394523e+00 -1.19491460e+00 | -7.26417491e-01 1.18394523e+00 -1.19491460e+00 3 6.88416208e-01 -1.18478595e+00 -1.34496592e+00 | 6.88416208e-01 -1.18478595e+00 -1.34496592e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.49546358554 2^p V(r_1,...,r_N) = -6.49546358554 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.94662769e+00 3.34162330e+00 2.67143901e+00 | 2.94662769e+00 3.34162330e+00 2.67143901e+00 1 -2.88933244e+00 -3.78369700e+00 5.45046315e+00 | -2.88933244e+00 -3.78369700e+00 5.45046315e+00 2 -6.93056849e+00 5.76906176e+00 -3.10123961e+00 | -6.93056849e+00 5.76906176e+00 -3.10123961e+00 3 6.87327325e+00 -5.32698807e+00 -5.02066255e+00 | 6.87327325e+00 -5.32698807e+00 -5.02066255e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Og, PBC = TTT (Configuration in file "config-Og-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16.9575640156 2^p V(r_1,...,r_N) = 16.9575640156 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.01975900e+01 -5.64741001e+01 -1.84557401e+01 | -6.01975900e+01 -5.64741001e+01 -1.84557401e+01 1 5.80234349e+01 5.75910379e+01 -6.10475717e+00 | 5.80234349e+01 5.75910379e+01 -6.10475717e+00 2 9.92110893e+00 -9.35448470e+00 9.36819622e+00 | 9.92110893e+00 -9.35448470e+00 9.36819622e+00 3 -7.74695385e+00 8.23754696e+00 1.51923010e+01 | -7.74695385e+00 8.23754696e+00 1.51923010e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Og, PBC = TTF (Configuration in file "config-Og-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 21.8073097268 2^p V(r_1,...,r_N) = 21.8073097268 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.44680436e+01 -3.63370396e+01 -5.93839668e+00 | -3.44680436e+01 -3.63370396e+01 -5.93839668e+00 1 5.51717946e+01 4.20506790e+01 -6.38816521e+01 | 5.51717946e+01 4.20506790e+01 -6.38816521e+01 2 1.58355467e+01 -2.29206655e+01 2.18961241e+01 | 1.58355467e+01 -2.29206655e+01 2.18961241e+01 3 -3.65392976e+01 1.72070261e+01 4.79239247e+01 | -3.65392976e+01 1.72070261e+01 4.79239247e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Og, PBC = TFT (Configuration in file "config-Og-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 22.6249692599 2^p V(r_1,...,r_N) = 22.6249692599 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.97010947e+01 -5.56786537e+01 -2.02274885e+01 | -8.97010947e+01 -5.56786537e+01 -2.02274885e+01 1 5.73907236e+01 5.99408833e+01 -2.89275842e+01 | 5.73907236e+01 5.99408833e+01 -2.89275842e+01 2 3.61613677e+01 -1.25435760e+01 4.19003101e+01 | 3.61613677e+01 -1.25435760e+01 4.19003101e+01 3 -3.85099663e+00 8.28134646e+00 7.25476260e+00 | -3.85099663e+00 8.28134646e+00 7.25476260e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Og, PBC = TFF (Configuration in file "config-Og-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7.15012880952 2^p V(r_1,...,r_N) = 7.15012880952 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.90812058e+01 -8.59356247e+00 -1.73088580e+01 | -1.90812058e+01 -8.59356247e+00 -1.73088580e+01 1 8.68688493e+00 5.91489431e+00 -6.87302031e+00 | 8.68688493e+00 5.91489431e+00 -6.87302031e+00 2 1.45994619e+01 -7.36152570e+00 1.46952281e+01 | 1.45994619e+01 -7.36152570e+00 1.46952281e+01 3 -4.20514104e+00 1.00401939e+01 9.48665026e+00 | -4.20514104e+00 1.00401939e+01 9.48665026e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Og, PBC = FTT (Configuration in file "config-Og-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 41.7268128694 2^p V(r_1,...,r_N) = 41.7268128694 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.61884524e+01 -4.13886400e+01 -5.81387396e+01 | -4.61884524e+01 -4.13886400e+01 -5.81387396e+01 1 1.22134184e+02 3.07537500e+01 -9.74647570e+01 | 1.22134184e+02 3.07537500e+01 -9.74647570e+01 2 5.50041203e+01 -2.35453534e+01 4.95308285e+01 | 5.50041203e+01 -2.35453534e+01 4.95308285e+01 3 -1.30949852e+02 3.41802433e+01 1.06072668e+02 | -1.30949852e+02 3.41802433e+01 1.06072668e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Og, PBC = FTF (Configuration in file "config-Og-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 33.4430544811 2^p V(r_1,...,r_N) = 33.4430544811 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.43578728e+01 -4.30723988e+01 -2.42617431e+01 | -1.43578728e+01 -4.30723988e+01 -2.42617431e+01 1 6.68808368e+01 3.42499102e+01 -9.77558116e+01 | 6.68808368e+01 3.42499102e+01 -9.77558116e+01 2 3.26005963e+01 -4.51834889e+01 5.68467408e+01 | 3.26005963e+01 -4.51834889e+01 5.68467408e+01 3 -8.51235602e+01 5.40059775e+01 6.51708138e+01 | -8.51235602e+01 5.40059775e+01 6.51708138e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Og, PBC = FFT (Configuration in file "config-Og-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 28.9667105034 2^p V(r_1,...,r_N) = 28.9667105034 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.98981959e+01 -5.14982440e+01 -3.40894827e+01 | -1.98981959e+01 -5.14982440e+01 -3.40894827e+01 1 7.07618861e+01 1.62187407e+01 -8.13747347e+01 | 7.07618861e+01 1.62187407e+01 -8.13747347e+01 2 1.87361417e+01 -1.64580784e+01 1.17549891e+01 | 1.87361417e+01 -1.64580784e+01 1.17549891e+01 3 -6.95998319e+01 5.17375817e+01 1.03709228e+02 | -6.95998319e+01 5.17375817e+01 1.03709228e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5818.75961841 2^p V(r_1,...,r_N) = 5818.75961841 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.64994987e+04 -8.76110707e+03 -1.55469273e+04 | -1.64994987e+04 -8.76110707e+03 -1.55469273e+04 1 2.61667715e+03 5.34955713e+03 -5.50036916e+03 | 2.61667715e+03 5.34955713e+03 -5.50036916e+03 2 1.98099414e+04 -6.43682850e+03 1.40576187e+04 | 1.98099414e+04 -6.43682850e+03 1.40576187e+04 3 -5.92711981e+03 9.84837844e+03 6.98967779e+03 | -5.92711981e+03 9.84837844e+03 6.98967779e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4706.75715151 2^p V(r_1,...,r_N) = 4706.75715151 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.09858467e+03 -4.92480898e+03 -5.66176473e+03 | -5.09858467e+03 -4.92480898e+03 -5.66176473e+03 1 6.00357293e+03 9.18225397e+03 -1.13219228e+04 | 6.00357293e+03 9.18225397e+03 -1.13219228e+04 2 7.36861650e+03 -1.16152360e+04 8.16612785e+03 | 7.36861650e+03 -1.16152360e+04 8.16612785e+03 3 -8.27360476e+03 7.35779099e+03 8.81755969e+03 | -8.27360476e+03 7.35779099e+03 8.81755969e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2409.18743174 2^p V(r_1,...,r_N) = 2409.18743174 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.35490955e+03 -1.92445053e+03 -1.96505229e+03 | -1.35490955e+03 -1.92445053e+03 -1.96505229e+03 1 2.14611563e+03 2.68205798e+03 -4.70071465e+03 | 2.14611563e+03 2.68205798e+03 -4.70071465e+03 2 5.06269159e+03 -7.56356904e+03 6.27997259e+03 | 5.06269159e+03 -7.56356904e+03 6.27997259e+03 3 -5.85389768e+03 6.80596159e+03 3.85794344e+02 | -5.85389768e+03 6.80596159e+03 3.85794344e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 261.942602451 2^p V(r_1,...,r_N) = 261.942602451 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.43572884e+02 -6.52792384e+02 -2.85105538e+02 | -6.43572884e+02 -6.52792384e+02 -2.85105538e+02 1 8.13184393e+02 5.45973793e+02 -4.22151284e+02 | 8.13184393e+02 5.45973793e+02 -4.22151284e+02 2 2.77836132e+02 -2.96351957e+02 2.87234247e+01 | 2.77836132e+02 -2.96351957e+02 2.87234247e+01 3 -4.47447641e+02 4.03170548e+02 6.78533397e+02 | -4.47447641e+02 4.03170548e+02 6.78533397e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 233.689716559 2^p V(r_1,...,r_N) = 233.689716559 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.86331725e+02 -2.31326239e+02 -5.98614955e+02 | -6.86331725e+02 -2.31326239e+02 -5.98614955e+02 1 2.38238940e+02 1.60457420e+02 -3.40350190e+02 | 2.38238940e+02 1.60457420e+02 -3.40350190e+02 2 6.85044229e+02 -4.14290749e+02 6.22510241e+02 | 6.85044229e+02 -4.14290749e+02 6.22510241e+02 3 -2.36951443e+02 4.85159568e+02 3.16454904e+02 | -2.36951443e+02 4.85159568e+02 3.16454904e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 147.868815533 2^p V(r_1,...,r_N) = 147.868815533 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.00849201e+02 -3.42020381e+02 -4.11893497e+02 | -3.00849201e+02 -3.42020381e+02 -4.11893497e+02 1 1.42715038e+02 3.23830004e+02 -2.32624348e+02 | 1.42715038e+02 3.23830004e+02 -2.32624348e+02 2 3.46496278e+02 -2.62571254e+02 3.83220933e+02 | 3.46496278e+02 -2.62571254e+02 3.83220933e+02 3 -1.88362114e+02 2.80761631e+02 2.61296912e+02 | -1.88362114e+02 2.80761631e+02 2.61296912e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 448.778223593 2^p V(r_1,...,r_N) = 448.778223593 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.79359829e+02 -3.41963477e+02 -4.41462989e+02 | -3.79359829e+02 -3.41963477e+02 -4.41462989e+02 1 7.49778811e+02 1.29186869e+03 -1.44801224e+03 | 7.49778811e+02 1.29186869e+03 -1.44801224e+03 2 3.85615573e+02 -1.15379927e+03 1.44135666e+03 | 3.85615573e+02 -1.15379927e+03 1.44135666e+03 3 -7.56034555e+02 2.03894057e+02 4.48118571e+02 | -7.56034555e+02 2.03894057e+02 4.48118571e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 120.162098171 2^p V(r_1,...,r_N) = 120.162098171 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.30184084e+02 -4.37157433e+02 -2.94441589e+02 | -1.30184084e+02 -4.37157433e+02 -2.94441589e+02 1 5.06463502e+02 1.98991676e+02 -5.29501846e+02 | 5.06463502e+02 1.98991676e+02 -5.29501846e+02 2 8.18006591e+01 -2.02706339e+02 2.19280639e+02 | 8.18006591e+01 -2.02706339e+02 2.19280639e+02 3 -4.58080077e+02 4.40872096e+02 6.04662796e+02 | -4.58080077e+02 4.40872096e+02 6.04662796e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 93.7786730513 2^p V(r_1,...,r_N) = 93.7786730513 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.49298638e+02 -2.29034846e+02 -1.97144086e+02 | -2.49298638e+02 -2.29034846e+02 -1.97144086e+02 1 1.34572987e+02 6.58480434e+02 -3.96471002e+02 | 1.34572987e+02 6.58480434e+02 -3.96471002e+02 2 1.65884904e+02 -5.02599623e+02 3.72774722e+02 | 1.65884904e+02 -5.02599623e+02 3.72774722e+02 3 -5.11592528e+01 7.31540358e+01 2.20840366e+02 | -5.11592528e+01 7.31540358e+01 2.20840366e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 33.1700771646 2^p V(r_1,...,r_N) = 33.1700771646 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.25297174e+02 -2.96351289e+02 -8.26805719e+01 | -3.25297174e+02 -2.96351289e+02 -8.26805719e+01 1 3.23213261e+02 3.05908480e+02 -7.47381257e+01 | 3.23213261e+02 3.05908480e+02 -7.47381257e+01 2 7.94634882e+01 -5.57790017e+01 6.47401761e+01 | 7.94634882e+01 -5.57790017e+01 6.47401761e+01 3 -7.73795755e+01 4.62218107e+01 9.26785215e+01 | -7.73795755e+01 4.62218107e+01 9.26785215e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -13.2577057741 2^p V(r_1,...,r_N) = -13.2577057741 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.49403715e+01 -4.24683640e+01 -2.98466248e+00 | -3.49403715e+01 -4.24683640e+01 -2.98466248e+00 1 5.75293744e+01 7.01215143e+01 -3.77407939e+01 | 5.75293744e+01 7.01215143e+01 -3.77407939e+01 2 5.83893929e+01 -7.66099725e+01 3.12060983e+01 | 5.83893929e+01 -7.66099725e+01 3.12060983e+01 3 -8.09783958e+01 4.89568222e+01 9.51935817e+00 | -8.09783958e+01 4.89568222e+01 9.51935817e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 222.607106829 2^p V(r_1,...,r_N) = 222.607106829 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.04188705e+03 -9.89324342e+02 -4.31484100e+02 | -1.04188705e+03 -9.89324342e+02 -4.31484100e+02 1 1.11767768e+03 1.08120712e+03 7.09247989e+01 | 1.11767768e+03 1.08120712e+03 7.09247989e+01 2 3.50817155e+02 -4.90574931e+02 1.95479160e+02 | 3.50817155e+02 -4.90574931e+02 1.95479160e+02 3 -4.26607783e+02 3.98692155e+02 1.65080141e+02 | -4.26607783e+02 3.98692155e+02 1.65080141e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 183.128651521 2^p V(r_1,...,r_N) = 183.128651521 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.07151748e+03 -1.11155187e+03 -3.91450993e+02 | -1.07151748e+03 -1.11155187e+03 -3.91450993e+02 1 1.10031422e+03 1.25731458e+03 1.55598696e+02 | 1.10031422e+03 1.25731458e+03 1.55598696e+02 2 1.01459168e+02 -2.23815302e+02 1.74176927e+02 | 1.01459168e+02 -2.23815302e+02 1.74176927e+02 3 -1.30255913e+02 7.80525918e+01 6.16753706e+01 | -1.30255913e+02 7.80525918e+01 6.16753706e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 23.6541437068 2^p V(r_1,...,r_N) = 23.6541437068 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.29373154e+01 -1.91324075e+02 -2.14682253e+02 | -7.29373154e+01 -1.91324075e+02 -2.14682253e+02 1 7.57898598e+01 9.02388152e+01 -1.21700337e+02 | 7.57898598e+01 9.02388152e+01 -1.21700337e+02 2 1.09289930e+02 -1.12317588e+02 1.26850071e+02 | 1.09289930e+02 -1.12317588e+02 1.26850071e+02 3 -1.12142474e+02 2.13402848e+02 2.09532519e+02 | -1.12142474e+02 2.13402848e+02 2.09532519e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 174279.737412 2^p V(r_1,...,r_N) = 174279.737412 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.82127387e+05 -4.91066555e+04 -1.22034688e+05 | -1.82127387e+05 -4.91066555e+04 -1.22034688e+05 1 1.73107753e+05 7.36305622e+05 -7.28015587e+05 | 1.73107753e+05 7.36305622e+05 -7.28015587e+05 2 4.78804431e+04 -7.32379872e+05 8.18965186e+05 | 4.78804431e+04 -7.32379872e+05 8.18965186e+05 3 -3.88608089e+04 4.51809061e+04 3.10850886e+04 | -3.88608089e+04 4.51809061e+04 3.10850886e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9204.53568747 2^p V(r_1,...,r_N) = 9204.53568747 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.56745189e+03 -1.64717677e+04 -1.81487518e+04 | -6.56745189e+03 -1.64717677e+04 -1.81487518e+04 1 8.38157264e+03 1.39437405e+04 -1.36589353e+04 | 8.38157264e+03 1.39437405e+04 -1.36589353e+04 2 5.56897168e+03 -1.19752123e+04 9.22444427e+03 | 5.56897168e+03 -1.19752123e+04 9.22444427e+03 3 -7.38309243e+03 1.45032395e+04 2.25832429e+04 | -7.38309243e+03 1.45032395e+04 2.25832429e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6877.05004769 2^p V(r_1,...,r_N) = 6877.05004769 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.35035888e+03 -3.28658591e+03 -1.62352346e+03 | -3.35035888e+03 -3.28658591e+03 -1.62352346e+03 1 4.72856689e+03 4.10069588e+03 -5.52637765e+03 | 4.72856689e+03 4.10069588e+03 -5.52637765e+03 2 2.01141805e+04 -2.10726889e+04 3.54400168e+03 | 2.01141805e+04 -2.10726889e+04 3.54400168e+03 3 -2.14923885e+04 2.02585789e+04 3.60589943e+03 | -2.14923885e+04 2.02585789e+04 3.60589943e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 93390.2562685 2^p V(r_1,...,r_N) = 93390.2562685 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.94520820e+05 -6.80290436e+04 -3.39652163e+05 | -3.94520820e+05 -6.80290436e+04 -3.39652163e+05 1 5.23241770e+04 2.73880746e+04 -5.57525514e+04 | 5.23241770e+04 2.73880746e+04 -5.57525514e+04 2 4.11639396e+05 -1.14218413e+04 3.44733950e+05 | 4.11639396e+05 -1.14218413e+04 3.44733950e+05 3 -6.94427526e+04 5.20628104e+04 5.06707649e+04 | -6.94427526e+04 5.20628104e+04 5.06707649e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 104787.551864 2^p V(r_1,...,r_N) = 104787.551864 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.17462584e+05 -2.57708423e+05 -9.59867337e+04 | -3.17462584e+05 -2.57708423e+05 -9.59867337e+04 1 3.01325863e+05 3.68359082e+05 -1.01596523e+05 | 3.01325863e+05 3.68359082e+05 -1.01596523e+05 2 1.07108340e+05 -1.60938176e+05 1.68334418e+05 | 1.07108340e+05 -1.60938176e+05 1.68334418e+05 3 -9.09716188e+04 5.02875163e+04 2.92488386e+04 | -9.09716188e+04 5.02875163e+04 2.92488386e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 22586.0740523 2^p V(r_1,...,r_N) = 22586.0740523 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.88318101e+03 -3.95018747e+04 -4.74940671e+04 | -5.88318101e+03 -3.95018747e+04 -4.74940671e+04 1 3.37741902e+04 2.60899242e+04 -3.18456483e+04 | 3.37741902e+04 2.60899242e+04 -3.18456483e+04 2 2.00044933e+04 -1.97656677e+04 1.03227956e+04 | 2.00044933e+04 -1.97656677e+04 1.03227956e+04 3 -4.78955025e+04 3.31776182e+04 6.90169198e+04 | -4.78955025e+04 3.31776182e+04 6.90169198e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5435.38697684 2^p V(r_1,...,r_N) = 5435.38697684 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.33642485e+03 -2.46645067e+03 -4.82005882e+03 | -4.33642485e+03 -2.46645067e+03 -4.82005882e+03 1 2.13264070e+03 1.70666633e+04 -1.06149562e+04 | 2.13264070e+03 1.70666633e+04 -1.06149562e+04 2 4.97435777e+03 -1.74751980e+04 1.19422744e+04 | 4.97435777e+03 -1.74751980e+04 1.19422744e+04 3 -2.77057362e+03 2.87498546e+03 3.49274071e+03 | -2.77057362e+03 2.87498546e+03 3.49274071e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 621.926699405 2^p V(r_1,...,r_N) = 621.926699405 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.10547536e+02 -7.86838102e+02 -4.95454838e+02 | -5.10547536e+02 -7.86838102e+02 -4.95454838e+02 1 2.42765853e+01 1.79694359e+03 -2.17919178e+03 | 2.42765853e+01 1.79694359e+03 -2.17919178e+03 2 9.53400286e+02 -1.60924467e+03 2.06700772e+03 | 9.53400286e+02 -1.60924467e+03 2.06700772e+03 3 -4.67129336e+02 5.99139182e+02 6.07638902e+02 | -4.67129336e+02 5.99139182e+02 6.07638902e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 631.235325956 2^p V(r_1,...,r_N) = 631.235325956 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.51780926e+02 -1.00752264e+03 -1.41414473e+03 | -4.51780926e+02 -1.00752264e+03 -1.41414473e+03 1 4.63645594e+02 1.67743584e+02 -3.52528821e+02 | 4.63645594e+02 1.67743584e+02 -3.52528821e+02 2 1.61839601e+03 -1.20851828e+03 1.26924752e+03 | 1.61839601e+03 -1.20851828e+03 1.26924752e+03 3 -1.63026068e+03 2.04829734e+03 4.97426023e+02 | -1.63026068e+03 2.04829734e+03 4.97426023e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1064.58536696 2^p V(r_1,...,r_N) = 1064.58536696 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.58626011e+03 -2.64022841e+03 -1.23784907e+03 | -2.58626011e+03 -2.64022841e+03 -1.23784907e+03 1 2.19902263e+03 3.86013910e+03 -1.83614156e+03 | 2.19902263e+03 3.86013910e+03 -1.83614156e+03 2 8.37360148e+02 -1.88173953e+03 1.97606135e+03 | 8.37360148e+02 -1.88173953e+03 1.97606135e+03 3 -4.50122668e+02 6.61828835e+02 1.09792928e+03 | -4.50122668e+02 6.61828835e+02 1.09792928e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1084.98239515 2^p V(r_1,...,r_N) = 1084.98239515 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.11819709e+03 -4.00170306e+02 -1.28288958e+03 | -1.11819709e+03 -4.00170306e+02 -1.28288958e+03 1 5.90037400e+02 1.23249257e+03 -1.02434767e+03 | 5.90037400e+02 1.23249257e+03 -1.02434767e+03 2 3.48191088e+03 -3.92463530e+03 4.54569231e+02 | 3.48191088e+03 -3.92463530e+03 4.54569231e+02 3 -2.95375119e+03 3.09231304e+03 1.85266802e+03 | -2.95375119e+03 3.09231304e+03 1.85266802e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 155.937665258 2^p V(r_1,...,r_N) = 155.937665258 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.53654598e+02 -1.35693358e+02 -2.74452306e+01 | -1.53654598e+02 -1.35693358e+02 -2.74452306e+01 1 3.79133428e+02 1.44430698e+02 -6.54362971e+02 | 3.79133428e+02 1.44430698e+02 -6.54362971e+02 2 1.13026546e+02 -1.78845980e+02 1.78542550e+02 | 1.13026546e+02 -1.78845980e+02 1.78542550e+02 3 -3.38505376e+02 1.70108639e+02 5.03265652e+02 | -3.38505376e+02 1.70108639e+02 5.03265652e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 902.996479212 2^p V(r_1,...,r_N) = 902.996479212 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.29788206e+03 -1.97958847e+03 -9.66649761e+02 | -1.29788206e+03 -1.97958847e+03 -9.66649761e+02 1 8.87385307e+02 3.12429265e+03 -2.42156745e+03 | 8.87385307e+02 3.12429265e+03 -2.42156745e+03 2 8.26240977e+02 -1.87509335e+03 2.50409142e+03 | 8.26240977e+02 -1.87509335e+03 2.50409142e+03 3 -4.15744225e+02 7.30389176e+02 8.84125793e+02 | -4.15744225e+02 7.30389176e+02 8.84125793e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1779.49386656 2^p V(r_1,...,r_N) = 1779.49386656 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.20561444e+03 -1.28146130e+03 -1.89120782e+03 | -1.20561444e+03 -1.28146130e+03 -1.89120782e+03 1 2.40949165e+03 9.55609785e+02 -2.67194188e+03 | 2.40949165e+03 9.55609785e+02 -2.67194188e+03 2 4.19850014e+03 -5.73016936e+03 6.06554172e+02 | 4.19850014e+03 -5.73016936e+03 6.06554172e+02 3 -5.40237735e+03 6.05602088e+03 3.95659552e+03 | -5.40237735e+03 6.05602088e+03 3.95659552e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 148.137803081 2^p V(r_1,...,r_N) = 148.137803081 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.20945401e+02 -1.83785729e+02 -2.21502343e+02 | -2.20945401e+02 -1.83785729e+02 -2.21502343e+02 1 3.03818517e+02 2.32397350e+02 -3.16974827e+02 | 3.03818517e+02 2.32397350e+02 -3.16974827e+02 2 1.99152632e+02 -3.21207766e+02 2.62593718e+02 | 1.99152632e+02 -3.21207766e+02 2.62593718e+02 3 -2.82025748e+02 2.72596145e+02 2.75883452e+02 | -2.82025748e+02 2.72596145e+02 2.75883452e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 460.821609133 2^p V(r_1,...,r_N) = 460.821609133 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.43447619e+02 -1.44127060e+03 -1.26173302e+03 | -4.43447619e+02 -1.44127060e+03 -1.26173302e+03 1 6.45001092e+02 9.31617351e+02 -3.25347996e+02 | 6.45001092e+02 9.31617351e+02 -3.25347996e+02 2 5.86387797e+02 -2.89781209e+02 5.19311874e+02 | 5.86387797e+02 -2.89781209e+02 5.19311874e+02 3 -7.87941271e+02 7.99434456e+02 1.06776914e+03 | -7.87941271e+02 7.99434456e+02 1.06776914e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 163.800962707 2^p V(r_1,...,r_N) = 163.800962707 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.33101604e+02 -2.77184086e+02 -3.60846230e+01 | -3.33101604e+02 -2.77184086e+02 -3.60846230e+01 1 3.01361924e+02 5.44479424e+02 -5.06879734e+02 | 3.01361924e+02 5.44479424e+02 -5.06879734e+02 2 1.78066851e+02 -3.96267283e+02 4.54928934e+02 | 1.78066851e+02 -3.96267283e+02 4.54928934e+02 3 -1.46327171e+02 1.28971944e+02 8.80354229e+01 | -1.46327171e+02 1.28971944e+02 8.80354229e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 404.83970628 2^p V(r_1,...,r_N) = 404.83970628 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.90827344e+02 -7.07444999e+02 -7.89755747e+02 | -8.90827344e+02 -7.07444999e+02 -7.89755747e+02 1 3.93876423e+02 6.03765148e+02 -6.80818556e+02 | 3.93876423e+02 6.03765148e+02 -6.80818556e+02 2 9.51968964e+02 -5.00712512e+02 1.17574337e+03 | 9.51968964e+02 -5.00712512e+02 1.17574337e+03 3 -4.55018044e+02 6.04392362e+02 2.94830933e+02 | -4.55018044e+02 6.04392362e+02 2.94830933e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 166.958497168 2^p V(r_1,...,r_N) = 166.958497168 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.67155692e+02 -4.92897941e+02 -3.81222087e+02 | -5.67155692e+02 -4.92897941e+02 -3.81222087e+02 1 5.38299501e+02 4.69802620e+02 -4.31383770e+01 | 5.38299501e+02 4.69802620e+02 -4.31383770e+01 2 1.24222749e+02 -1.44500735e+02 2.37530575e+02 | 1.24222749e+02 -1.44500735e+02 2.37530575e+02 3 -9.53665587e+01 1.67596055e+02 1.86829889e+02 | -9.53665587e+01 1.67596055e+02 1.86829889e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1368.47756061 2^p V(r_1,...,r_N) = 1368.47756061 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.29387948e+03 -1.37957372e+03 -6.62004592e+02 | -1.29387948e+03 -1.37957372e+03 -6.62004592e+02 1 4.91990006e+03 1.52349865e+03 -5.39530600e+03 | 4.91990006e+03 1.52349865e+03 -5.39530600e+03 2 8.87158910e+02 -1.19671594e+03 5.87353235e+02 | 8.87158910e+02 -1.19671594e+03 5.87353235e+02 3 -4.51317949e+03 1.05279100e+03 5.46995736e+03 | -4.51317949e+03 1.05279100e+03 5.46995736e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 34.7992609601 2^p V(r_1,...,r_N) = 34.7992609601 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.33931118e+01 -2.19397771e+01 -6.67714908e+01 | -6.33931118e+01 -2.19397771e+01 -6.67714908e+01 1 1.94578446e+01 1.27831486e+02 -8.59934590e+01 | 1.94578446e+01 1.27831486e+02 -8.59934590e+01 2 9.97651111e+01 -1.47825210e+02 1.09672233e+02 | 9.97651111e+01 -1.47825210e+02 1.09672233e+02 3 -5.58298440e+01 4.19335006e+01 4.30927172e+01 | -5.58298440e+01 4.19335006e+01 4.30927172e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12186.5250901 2^p V(r_1,...,r_N) = 12186.5250901 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.59618833e+03 -5.41667524e+03 -5.87944073e+03 | -4.59618833e+03 -5.41667524e+03 -5.87944073e+03 1 3.39075258e+04 6.71825449e+03 -3.56345425e+04 | 3.39075258e+04 6.71825449e+03 -3.56345425e+04 2 7.42857649e+03 -8.98316798e+03 5.04050222e+03 | 7.42857649e+03 -8.98316798e+03 5.04050222e+03 3 -3.67399139e+04 7.68158873e+03 3.64734810e+04 | -3.67399139e+04 7.68158873e+03 3.64734810e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 38843.2929798 2^p V(r_1,...,r_N) = 38843.2929798 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.99759365e+04 -6.39145235e+04 -6.48162476e+04 | -8.99759365e+04 -6.39145235e+04 -6.48162476e+04 1 6.30060286e+04 8.63275396e+04 -3.76545198e+04 | 6.30060286e+04 8.63275396e+04 -3.76545198e+04 2 4.75343167e+04 -4.75545137e+04 8.04708767e+04 | 4.75343167e+04 -4.75545137e+04 8.04708767e+04 3 -2.05644088e+04 2.51414976e+04 2.19998907e+04 | -2.05644088e+04 2.51414976e+04 2.19998907e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 163047.97398 2^p V(r_1,...,r_N) = 163047.97398 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.20153594e+05 -4.39935747e+05 -3.52329066e+05 | -2.20153594e+05 -4.39935747e+05 -3.52329066e+05 1 3.50314311e+05 2.11599420e+05 -2.22099747e+05 | 3.50314311e+05 2.11599420e+05 -2.22099747e+05 2 1.05939977e+05 -5.69522529e+04 9.44713448e+04 | 1.05939977e+05 -5.69522529e+04 9.44713448e+04 3 -2.36100694e+05 2.85288580e+05 4.79957468e+05 | -2.36100694e+05 2.85288580e+05 4.79957468e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 93025.5914752 2^p V(r_1,...,r_N) = 93025.5914752 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.63691794e+04 -3.08835827e+05 -3.61423323e+05 | 3.63691794e+04 -3.08835827e+05 -3.61423323e+05 1 3.71307834e+04 3.39664401e+04 -2.27578173e+04 | 3.71307834e+04 3.39664401e+04 -2.27578173e+04 2 7.09152252e+04 -5.44027303e+04 4.69038182e+04 | 7.09152252e+04 -5.44027303e+04 4.69038182e+04 3 -1.44415188e+05 3.29272118e+05 3.37277322e+05 | -1.44415188e+05 3.29272118e+05 3.37277322e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 35874.828643 2^p V(r_1,...,r_N) = 35874.828643 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.00584166e+04 -1.16224674e+05 -4.69521074e+04 | -8.00584166e+04 -1.16224674e+05 -4.69521074e+04 1 8.40533447e+04 8.59351985e+04 -2.54024329e+04 | 8.40533447e+04 8.59351985e+04 -2.54024329e+04 2 1.75934469e+04 -1.28112226e+04 1.74910305e+04 | 1.75934469e+04 -1.28112226e+04 1.74910305e+04 3 -2.15883751e+04 4.31006979e+04 5.48635098e+04 | -2.15883751e+04 4.31006979e+04 5.48635098e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16884.2524685 2^p V(r_1,...,r_N) = 16884.2524685 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.35512391e+04 -2.70894946e+04 -3.66714033e+04 | -1.35512391e+04 -2.70894946e+04 -3.66714033e+04 1 1.13623939e+04 6.95425847e+03 -1.07722115e+04 | 1.13623939e+04 6.95425847e+03 -1.07722115e+04 2 2.45063371e+04 -2.34559710e+04 5.94357750e+03 | 2.45063371e+04 -2.34559710e+04 5.94357750e+03 3 -2.23174919e+04 4.35912071e+04 4.15000372e+04 | -2.23174919e+04 4.35912071e+04 4.15000372e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 68313.045701 2^p V(r_1,...,r_N) = 68313.045701 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.19855170e+05 -1.07814123e+05 -5.18866221e+04 | -1.19855170e+05 -1.07814123e+05 -5.18866221e+04 1 9.07086224e+04 1.19591068e+05 -8.25112964e+04 | 9.07086224e+04 1.19591068e+05 -8.25112964e+04 2 1.41004781e+05 -1.17020780e+05 1.10446186e+05 | 1.41004781e+05 -1.17020780e+05 1.10446186e+05 3 -1.11858234e+05 1.05243835e+05 2.39517326e+04 | -1.11858234e+05 1.05243835e+05 2.39517326e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 424.995753634 2^p V(r_1,...,r_N) = 424.995753634 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.15877429e+02 -1.65855814e+03 -1.20114129e+03 | -7.15877429e+02 -1.65855814e+03 -1.20114129e+03 1 5.79864525e+02 4.58042302e+02 -3.02772110e+02 | 5.79864525e+02 4.58042302e+02 -3.02772110e+02 2 3.96498796e+02 -1.50975644e+02 3.34793601e+02 | 3.96498796e+02 -1.50975644e+02 3.34793601e+02 3 -2.60485892e+02 1.35149148e+03 1.16911980e+03 | -2.60485892e+02 1.35149148e+03 1.16911980e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 248.816234734 2^p V(r_1,...,r_N) = 248.816234734 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.24117517e+02 -3.29983059e+02 -3.01283160e+02 | -5.24117517e+02 -3.29983059e+02 -3.01283160e+02 1 3.27250368e+02 6.34319248e+02 -5.40972045e+02 | 3.27250368e+02 6.34319248e+02 -5.40972045e+02 2 4.56927475e+02 -5.84201672e+02 7.55755408e+02 | 4.56927475e+02 -5.84201672e+02 7.55755408e+02 3 -2.60060326e+02 2.79865483e+02 8.64997972e+01 | -2.60060326e+02 2.79865483e+02 8.64997972e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 752.74075095 2^p V(r_1,...,r_N) = 752.74075095 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.14523872e+03 -8.27351774e+02 -2.18921515e+03 | -3.14523872e+03 -8.27351774e+02 -2.18921515e+03 1 5.27641597e+02 7.66477908e+02 -5.09779678e+02 | 5.27641597e+02 7.66477908e+02 -5.09779678e+02 2 3.05233502e+03 -5.62412499e+02 2.37086355e+03 | 3.05233502e+03 -5.62412499e+02 2.37086355e+03 3 -4.34737901e+02 6.23286365e+02 3.28131275e+02 | -4.34737901e+02 6.23286365e+02 3.28131275e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1690.7847755 2^p V(r_1,...,r_N) = 1690.7847755 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.66909185e+03 -2.47287052e+03 -2.64825020e+03 | -1.66909185e+03 -2.47287052e+03 -2.64825020e+03 1 3.81797673e+03 2.61308262e+03 -4.00593096e+03 | 3.81797673e+03 2.61308262e+03 -4.00593096e+03 2 1.43509586e+03 -2.85097124e+03 1.95219852e+03 | 1.43509586e+03 -2.85097124e+03 1.95219852e+03 3 -3.58398074e+03 2.71075914e+03 4.70198263e+03 | -3.58398074e+03 2.71075914e+03 4.70198263e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 161.693315925 2^p V(r_1,...,r_N) = 161.693315925 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.63119606e+02 -5.37188865e+02 -5.81250712e+02 | -1.63119606e+02 -5.37188865e+02 -5.81250712e+02 1 1.92389373e+02 1.77665228e+02 -1.67333538e+02 | 1.92389373e+02 1.77665228e+02 -1.67333538e+02 2 9.16689104e+01 -1.05825675e+02 1.45489161e+02 | 9.16689104e+01 -1.05825675e+02 1.45489161e+02 3 -1.20938678e+02 4.65349312e+02 6.03095088e+02 | -1.20938678e+02 4.65349312e+02 6.03095088e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2283.76932556 2^p V(r_1,...,r_N) = 2283.76932556 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.04889752e+04 -8.59273056e+03 -2.60440974e+03 | -1.04889752e+04 -8.59273056e+03 -2.60440974e+03 1 1.04325807e+04 9.99464244e+03 -1.62344763e+02 | 1.04325807e+04 9.99464244e+03 -1.62344763e+02 2 7.53810446e+02 -1.96616402e+03 2.08296162e+03 | 7.53810446e+02 -1.96616402e+03 2.08296162e+03 3 -6.97415916e+02 5.64252150e+02 6.83792882e+02 | -6.97415916e+02 5.64252150e+02 6.83792882e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 62.9636232215 2^p V(r_1,...,r_N) = 62.9636232215 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.26410901e+02 -1.14659373e+02 -1.59088888e+02 | -1.26410901e+02 -1.14659373e+02 -1.59088888e+02 1 9.17133990e+01 5.20460705e+01 -8.40461702e+01 | 9.17133990e+01 5.20460705e+01 -8.40461702e+01 2 1.78522818e+02 -1.34056216e+02 9.30177509e+01 | 1.78522818e+02 -1.34056216e+02 9.30177509e+01 3 -1.43825316e+02 1.96669519e+02 1.50117308e+02 | -1.43825316e+02 1.96669519e+02 1.50117308e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 41695.7465291 2^p V(r_1,...,r_N) = 41695.7465291 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.19256057e+05 -1.40666077e+05 -2.10035789e+04 | -1.19256057e+05 -1.40666077e+05 -2.10035789e+04 1 1.30882916e+05 1.30595971e+05 -2.44473735e+04 | 1.30882916e+05 1.30595971e+05 -2.44473735e+04 2 3.14342848e+04 -2.91723984e+04 1.96380013e+04 | 3.14342848e+04 -2.91723984e+04 1.96380013e+04 3 -4.30611434e+04 3.92425039e+04 2.58129511e+04 | -4.30611434e+04 3.92425039e+04 2.58129511e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31843.2717621 2^p V(r_1,...,r_N) = 31843.2717621 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.22512604e+04 -1.45678588e+04 -2.07744343e+04 | -1.22512604e+04 -1.45678588e+04 -2.07744343e+04 1 1.23183382e+04 6.53066921e+04 -5.80820529e+04 | 1.23183382e+04 6.53066921e+04 -5.80820529e+04 2 6.73439145e+04 -1.00707049e+05 3.62677496e+04 | 6.73439145e+04 -1.00707049e+05 3.62677496e+04 3 -6.74109923e+04 4.99682159e+04 4.25887376e+04 | -6.74109923e+04 4.99682159e+04 4.25887376e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12677.0695046 2^p V(r_1,...,r_N) = 12677.0695046 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.94932362e+04 -3.49023800e+04 -1.73749193e+04 | -2.94932362e+04 -3.49023800e+04 -1.73749193e+04 1 2.27348954e+04 3.51090116e+04 -7.05954369e+03 | 2.27348954e+04 3.51090116e+04 -7.05954369e+03 2 1.49255504e+04 -5.08647801e+03 1.73787114e+04 | 1.49255504e+04 -5.08647801e+03 1.73787114e+04 3 -8.16720959e+03 4.87984642e+03 7.05575168e+03 | -8.16720959e+03 4.87984642e+03 7.05575168e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 15601.9736531 2^p V(r_1,...,r_N) = 15601.9736531 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.53980677e+03 -4.34420237e+04 -4.61149528e+04 | 2.53980677e+03 -4.34420237e+04 -4.61149528e+04 1 1.47065072e+04 1.32267606e+04 -9.74649547e+03 | 1.47065072e+04 1.32267606e+04 -9.74649547e+03 2 8.56555237e+03 -5.66482016e+03 6.08575985e+03 | 8.56555237e+03 -5.66482016e+03 6.08575985e+03 3 -2.58118663e+04 3.58800832e+04 4.97756884e+04 | -2.58118663e+04 3.58800832e+04 4.97756884e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 72257.1483507 2^p V(r_1,...,r_N) = 72257.1483507 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.02868518e+04 -5.26296707e+04 -3.44092661e+04 | -4.02868518e+04 -5.26296707e+04 -3.44092661e+04 1 3.77465953e+04 2.20334553e+04 -4.33164803e+04 | 3.77465953e+04 2.20334553e+04 -4.33164803e+04 2 2.62811269e+05 -2.59118486e+05 4.58480890e+04 | 2.62811269e+05 -2.59118486e+05 4.58480890e+04 3 -2.60271012e+05 2.89714701e+05 3.18776574e+04 | -2.60271012e+05 2.89714701e+05 3.18776574e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25696.1840854 2^p V(r_1,...,r_N) = 25696.1840854 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.80328405e+04 -2.91120651e+04 -3.45264225e+04 | -4.80328405e+04 -2.91120651e+04 -3.45264225e+04 1 4.30443305e+04 6.72900244e+04 -3.71114731e+04 | 4.30443305e+04 6.72900244e+04 -3.71114731e+04 2 1.28490065e+04 -5.81789099e+04 4.81749893e+04 | 1.28490065e+04 -5.81789099e+04 4.81749893e+04 3 -7.86049649e+03 2.00009506e+04 2.34629062e+04 | -7.86049649e+03 2.00009506e+04 2.34629062e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19249.0874372 2^p V(r_1,...,r_N) = 19249.0874372 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.87591274e+04 -3.24041372e+04 -4.78421488e+04 | -3.87591274e+04 -3.24041372e+04 -4.78421488e+04 1 2.40538217e+04 2.55375818e+04 -1.44510549e+04 | 2.40538217e+04 2.55375818e+04 -1.44510549e+04 2 3.33306958e+04 -4.99630358e+03 5.24278655e+04 | 3.33306958e+04 -4.99630358e+03 5.24278655e+04 3 -1.86253902e+04 1.18628590e+04 9.86533822e+03 | -1.86253902e+04 1.18628590e+04 9.86533822e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1137.71290524 2^p V(r_1,...,r_N) = 1137.71290524 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.97271420e+03 -1.84476686e+03 -3.56979079e+03 | -3.97271420e+03 -1.84476686e+03 -3.56979079e+03 1 1.61952754e+03 1.51862935e+03 -6.77822106e+02 | 1.61952754e+03 1.51862935e+03 -6.77822106e+02 2 3.07338126e+03 -1.04306352e+03 3.37372968e+03 | 3.07338126e+03 -1.04306352e+03 3.37372968e+03 3 -7.20194602e+02 1.36920103e+03 8.73883211e+02 | -7.20194602e+02 1.36920103e+03 8.73883211e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 916.312339941 2^p V(r_1,...,r_N) = 916.312339941 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.38296626e+02 -1.51199638e+03 -1.29725806e+03 | -5.38296626e+02 -1.51199638e+03 -1.29725806e+03 1 1.26448417e+03 6.50851461e+02 -1.18953933e+03 | 1.26448417e+03 6.50851461e+02 -1.18953933e+03 2 1.95445052e+03 -2.15585767e+03 8.66980123e+02 | 1.95445052e+03 -2.15585767e+03 8.66980123e+02 3 -2.68063807e+03 3.01700258e+03 1.61981727e+03 | -2.68063807e+03 3.01700258e+03 1.61981727e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25.7987928166 2^p V(r_1,...,r_N) = 25.7987928166 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.26424188e+01 -9.30319890e+01 -7.49915094e+01 | -7.26424188e+01 -9.30319890e+01 -7.49915094e+01 1 1.15170585e+02 8.66384586e+01 -5.83397904e+01 | 1.15170585e+02 8.66384586e+01 -5.83397904e+01 2 8.25029975e+01 -9.03932323e+01 9.79100055e+00 | 8.25029975e+01 -9.03932323e+01 9.79100055e+00 3 -1.25031163e+02 9.67867627e+01 1.23540299e+02 | -1.25031163e+02 9.67867627e+01 1.23540299e+02 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 49.6856066654 2^p V(r_1,...,r_N) = 49.6856066654 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.85256979e+01 -1.63488286e+02 -1.54900743e+02 | -7.85256979e+01 -1.63488286e+02 -1.54900743e+02 1 9.79141842e+01 1.75240974e+02 -7.72457351e+01 | 9.79141842e+01 1.75240974e+02 -7.72457351e+01 2 1.16836516e+02 -1.30808267e+02 8.33996634e+01 | 1.16836516e+02 -1.30808267e+02 8.33996634e+01 3 -1.36225002e+02 1.19055579e+02 1.48746814e+02 | -1.36225002e+02 1.19055579e+02 1.48746814e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1176.60597664 2^p V(r_1,...,r_N) = 1176.60597664 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.77145233e+02 -1.38512501e+03 -9.78536874e+02 | -8.77145233e+02 -1.38512501e+03 -9.78536874e+02 1 1.82400655e+03 2.77957538e+03 -4.04606054e+03 | 1.82400655e+03 2.77957538e+03 -4.04606054e+03 2 1.11644303e+03 -2.68534599e+03 1.84774318e+03 | 1.11644303e+03 -2.68534599e+03 1.84774318e+03 3 -2.06330435e+03 1.29089562e+03 3.17685423e+03 | -2.06330435e+03 1.29089562e+03 3.17685423e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 468.329263535 2^p V(r_1,...,r_N) = 468.329263535 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.73832272e+02 -1.19523397e+03 -1.45865090e+03 | -5.73832272e+02 -1.19523397e+03 -1.45865090e+03 1 1.61288516e+02 7.87138851e+02 -6.31635747e+02 | 1.61288516e+02 7.87138851e+02 -6.31635747e+02 2 7.17755614e+02 -7.62101635e+02 9.28156529e+02 | 7.17755614e+02 -7.62101635e+02 9.28156529e+02 3 -3.05211858e+02 1.17019675e+03 1.16213012e+03 | -3.05211858e+02 1.17019675e+03 1.16213012e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1216.22519766 2^p V(r_1,...,r_N) = 1216.22519766 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.35554141e+02 -3.77691692e+03 -5.66520557e+03 | -6.35554141e+02 -3.77691692e+03 -5.66520557e+03 1 1.01847909e+03 8.27924277e+02 -2.50635977e+02 | 1.01847909e+03 8.27924277e+02 -2.50635977e+02 2 1.04079124e+03 -8.49347541e+02 7.80567850e+02 | 1.04079124e+03 -8.49347541e+02 7.80567850e+02 3 -1.42371619e+03 3.79834019e+03 5.13527370e+03 | -1.42371619e+03 3.79834019e+03 5.13527370e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5772.2909384 2^p V(r_1,...,r_N) = 5772.2909384 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.70418334e+03 -6.87327260e+03 -2.14191269e+03 | -9.70418334e+03 -6.87327260e+03 -2.14191269e+03 1 6.33876573e+03 1.00535218e+04 -8.05526134e+03 | 6.33876573e+03 1.00535218e+04 -8.05526134e+03 2 1.39549686e+04 -1.31095600e+04 4.05947275e+03 | 1.39549686e+04 -1.31095600e+04 4.05947275e+03 3 -1.05895510e+04 9.92931082e+03 6.13770128e+03 | -1.05895510e+04 9.92931082e+03 6.13770128e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25600.3219263 2^p V(r_1,...,r_N) = 25600.3219263 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.46095295e+04 -1.03122007e+05 -8.12268810e+04 | -4.46095295e+04 -1.03122007e+05 -8.12268810e+04 1 5.24526336e+04 3.51217248e+04 -1.62664471e+04 | 5.24526336e+04 3.51217248e+04 -1.62664471e+04 2 4.92122717e+03 -5.75702493e+03 5.64591907e+03 | 4.92122717e+03 -5.75702493e+03 5.64591907e+03 3 -1.27643312e+04 7.37573069e+04 9.18474091e+04 | -1.27643312e+04 7.37573069e+04 9.18474091e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5637.66173016 2^p V(r_1,...,r_N) = 5637.66173016 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.09592480e+03 -1.35643223e+04 -1.27874188e+04 | -7.09592480e+03 -1.35643223e+04 -1.27874188e+04 1 2.95387371e+03 2.63417116e+03 -4.21680466e+03 | 2.95387371e+03 2.63417116e+03 -4.21680466e+03 2 9.42078373e+03 -7.09693587e+03 6.36989083e+03 | 9.42078373e+03 -7.09693587e+03 6.36989083e+03 3 -5.27873263e+03 1.80270870e+04 1.06343327e+04 | -5.27873263e+03 1.80270870e+04 1.06343327e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10567.0466533 2^p V(r_1,...,r_N) = 10567.0466533 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.16699558e+04 -2.97665579e+04 -8.64153695e+03 | -3.16699558e+04 -2.97665579e+04 -8.64153695e+03 1 4.22087631e+04 2.74607159e+04 -1.04784109e+04 | 4.22087631e+04 2.74607159e+04 -1.04784109e+04 2 3.05506819e+03 -5.79979126e+03 6.69941598e+03 | 3.05506819e+03 -5.79979126e+03 6.69941598e+03 3 -1.35938754e+04 8.10563324e+03 1.24205318e+04 | -1.35938754e+04 8.10563324e+03 1.24205318e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1659.25265678 2^p V(r_1,...,r_N) = 1659.25265678 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.28029131e+03 -9.08219440e+02 -1.74471641e+03 | -1.28029131e+03 -9.08219440e+02 -1.74471641e+03 1 4.70570084e+03 1.81814335e+03 -3.46544814e+03 | 4.70570084e+03 1.81814335e+03 -3.46544814e+03 2 1.17169841e+03 -1.55501502e+03 2.13077754e+03 | 1.17169841e+03 -1.55501502e+03 2.13077754e+03 3 -4.59710794e+03 6.45091109e+02 3.07938700e+03 | -4.59710794e+03 6.45091109e+02 3.07938700e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10112.9901471 2^p V(r_1,...,r_N) = 10112.9901471 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.78589961e+03 -8.87406223e+03 -9.65797266e+03 | -9.78589961e+03 -8.87406223e+03 -9.65797266e+03 1 1.06234649e+04 3.47614808e+04 -2.39992023e+04 | 1.06234649e+04 3.47614808e+04 -2.39992023e+04 2 7.67913838e+03 -3.32371402e+04 2.83862833e+04 | 7.67913838e+03 -3.32371402e+04 2.83862833e+04 3 -8.51670362e+03 7.34972167e+03 5.27089158e+03 | -8.51670362e+03 7.34972167e+03 5.27089158e+03 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 47609.8225823 2^p V(r_1,...,r_N) = 47609.8225823 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.02587161e+03 -1.16531569e+04 -1.42813161e+04 | -7.02587161e+03 -1.16531569e+04 -1.42813161e+04 1 5.02470344e+04 2.90613161e+04 -6.51116538e+04 | 5.02470344e+04 2.90613161e+04 -6.51116538e+04 2 1.82024508e+05 -1.96319222e+05 3.43486124e+04 | 1.82024508e+05 -1.96319222e+05 3.43486124e+04 3 -2.25245671e+05 1.78911063e+05 4.50443575e+04 | -2.25245671e+05 1.78911063e+05 4.50443575e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 48080.243566 2^p V(r_1,...,r_N) = 48080.243566 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.41840112e+04 -1.02374339e+05 -1.13043412e+05 | -5.41840112e+04 -1.02374339e+05 -1.13043412e+05 1 6.04181062e+04 1.76963063e+04 -3.96158262e+04 | 6.04181062e+04 1.76963063e+04 -3.96158262e+04 2 2.88489480e+04 -3.79839662e+04 3.76502394e+04 | 2.88489480e+04 -3.79839662e+04 3.76502394e+04 3 -3.50830430e+04 1.22661998e+05 1.15008999e+05 | -3.50830430e+04 1.22661998e+05 1.15008999e+05 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 81224.6418942 2^p V(r_1,...,r_N) = 81224.6418942 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.81492876e+05 -2.01575485e+05 -8.08182530e+04 | -1.81492876e+05 -2.01575485e+05 -8.08182530e+04 1 1.81013381e+05 2.16147134e+05 -3.23368954e+04 | 1.81013381e+05 2.16147134e+05 -3.23368954e+04 2 8.77114815e+04 -9.53857665e+04 5.30161506e+04 | 8.77114815e+04 -9.53857665e+04 5.30161506e+04 3 -8.72319865e+04 8.08141175e+04 6.01389978e+04 | -8.72319865e+04 8.08141175e+04 6.01389978e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 215440.416604 2^p V(r_1,...,r_N) = 215440.416604 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.05417635e+04 -1.90715353e+05 -1.76483313e+05 | -7.05417635e+04 -1.90715353e+05 -1.76483313e+05 1 1.93737009e+05 3.10440129e+05 -4.07862033e+05 | 1.93737009e+05 3.10440129e+05 -4.07862033e+05 2 4.45185192e+05 -5.04231862e+05 4.12195293e+05 | 4.45185192e+05 -5.04231862e+05 4.12195293e+05 3 -5.68380438e+05 3.84507086e+05 1.72150053e+05 | -5.68380438e+05 3.84507086e+05 1.72150053e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 176070.523838 2^p V(r_1,...,r_N) = 176070.523838 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.55033106e+05 -4.06683622e+05 -3.00321879e+05 | -5.55033106e+05 -4.06683622e+05 -3.00321879e+05 1 5.56039184e+05 4.81239152e+05 -4.72309083e+04 | 5.56039184e+05 4.81239152e+05 -4.72309083e+04 2 1.16942923e+05 -1.34912826e+05 1.96058496e+05 | 1.16942923e+05 -1.34912826e+05 1.96058496e+05 3 -1.17949002e+05 6.03572957e+04 1.51494291e+05 | -1.17949002e+05 6.03572957e+04 1.51494291e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 76597.4133772 2^p V(r_1,...,r_N) = 76597.4133772 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.90103810e+05 -1.14302275e+05 -1.46948212e+05 | -1.90103810e+05 -1.14302275e+05 -1.46948212e+05 1 1.68946345e+05 1.54437932e+05 -3.80959690e+04 | 1.68946345e+05 1.54437932e+05 -3.80959690e+04 2 6.20908644e+04 -9.30726219e+04 1.55723557e+05 | 6.20908644e+04 -9.30726219e+04 1.55723557e+05 3 -4.09333998e+04 5.29369648e+04 2.93206242e+04 | -4.09333998e+04 5.29369648e+04 2.93206242e+04 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 423155.579005 2^p V(r_1,...,r_N) = 423155.579005 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.11773480e+06 -1.13454037e+06 -1.33138132e+05 | -1.11773480e+06 -1.13454037e+06 -1.33138132e+05 1 1.09402614e+06 1.14703627e+06 -8.46979169e+04 | 1.09402614e+06 1.14703627e+06 -8.46979169e+04 2 8.04952146e+05 -9.34617726e+05 7.13553470e+04 | 8.04952146e+05 -9.34617726e+05 7.13553470e+04 3 -7.81243489e+05 9.22121829e+05 1.46480702e+05 | -7.81243489e+05 9.22121829e+05 1.46480702e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 108948.966672 2^p V(r_1,...,r_N) = 108948.966672 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.46191871e+05 -1.89036130e+05 -1.19381725e+05 | -1.46191871e+05 -1.89036130e+05 -1.19381725e+05 1 2.69409693e+05 1.57208568e+05 -1.96569247e+05 | 2.69409693e+05 1.57208568e+05 -1.96569247e+05 2 7.93670464e+04 -7.54073496e+04 5.17119576e+04 | 7.93670464e+04 -7.54073496e+04 5.17119576e+04 3 -2.02584869e+05 1.07234912e+05 2.64239014e+05 | -2.02584869e+05 1.07234912e+05 2.64239014e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ERROR: Unable to perform verification check. Message = ERROR: Unable to obtain libexec-path from KIM API utility.