!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 Supported species : Br Cl Cs F I K Li Na Rb random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TTT (Configuration in file "config-Br-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4966.51597938238 2^p V(r_1,...,r_N) = 4966.5159793823905 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.03013453e+01 -3.99658331e+01 -1.11192789e+01 | 5.03013453e+01 -3.99658331e+01 -1.11192789e+01 1 -7.76543059e+01 1.72752777e+01 1.10143130e+01 | -7.76543059e+01 1.72752777e+01 1.10143130e+01 2 -2.09496656e+01 2.87784126e+01 -1.81134705e+01 | -2.09496656e+01 2.87784126e+01 -1.81134705e+01 3 4.83026262e+01 -6.08785725e+00 1.82184364e+01 | 4.83026262e+01 -6.08785725e+00 1.82184364e+01 4 5.03013453e+01 -3.99658331e+01 -1.11192789e+01 | 5.03013453e+01 -3.99658331e+01 -1.11192789e+01 5 -7.76543059e+01 1.72752777e+01 1.10143130e+01 | -7.76543059e+01 1.72752777e+01 1.10143130e+01 6 -2.09496656e+01 2.87784126e+01 -1.81134705e+01 | -2.09496656e+01 2.87784126e+01 -1.81134705e+01 7 4.83026262e+01 -6.08785725e+00 1.82184364e+01 | 4.83026262e+01 -6.08785725e+00 1.82184364e+01 8 5.03013453e+01 -3.99658331e+01 -1.11192789e+01 | 5.03013453e+01 -3.99658331e+01 -1.11192789e+01 9 -7.76543059e+01 1.72752777e+01 1.10143130e+01 | -7.76543059e+01 1.72752777e+01 1.10143130e+01 10 -2.09496656e+01 2.87784126e+01 -1.81134705e+01 | -2.09496656e+01 2.87784126e+01 -1.81134705e+01 11 4.83026262e+01 -6.08785725e+00 1.82184364e+01 | 4.83026262e+01 -6.08785725e+00 1.82184364e+01 12 5.03013453e+01 -3.99658331e+01 -1.11192789e+01 | 5.03013453e+01 -3.99658331e+01 -1.11192789e+01 13 -7.76543059e+01 1.72752777e+01 1.10143130e+01 | -7.76543059e+01 1.72752777e+01 1.10143130e+01 14 -2.09496656e+01 2.87784126e+01 -1.81134705e+01 | -2.09496656e+01 2.87784126e+01 -1.81134705e+01 15 4.83026262e+01 -6.08785725e+00 1.82184364e+01 | 4.83026262e+01 -6.08785725e+00 1.82184364e+01 16 5.03013453e+01 -3.99658331e+01 -1.11192789e+01 | 5.03013453e+01 -3.99658331e+01 -1.11192789e+01 17 -7.76543059e+01 1.72752777e+01 1.10143130e+01 | -7.76543059e+01 1.72752777e+01 1.10143130e+01 18 -2.09496656e+01 2.87784126e+01 -1.81134705e+01 | -2.09496656e+01 2.87784126e+01 -1.81134705e+01 19 4.83026262e+01 -6.08785725e+00 1.82184364e+01 | 4.83026262e+01 -6.08785725e+00 1.82184364e+01 20 5.03013453e+01 -3.99658331e+01 -1.11192789e+01 | 5.03013453e+01 -3.99658331e+01 -1.11192789e+01 21 -7.76543059e+01 1.72752777e+01 1.10143130e+01 | -7.76543059e+01 1.72752777e+01 1.10143130e+01 22 -2.09496656e+01 2.87784126e+01 -1.81134705e+01 | -2.09496656e+01 2.87784126e+01 -1.81134705e+01 23 4.83026262e+01 -6.08785725e+00 1.82184364e+01 | 4.83026262e+01 -6.08785725e+00 1.82184364e+01 24 5.03013453e+01 -3.99658331e+01 -1.11192789e+01 | 5.03013453e+01 -3.99658331e+01 -1.11192789e+01 25 -7.76543059e+01 1.72752777e+01 1.10143130e+01 | -7.76543059e+01 1.72752777e+01 1.10143130e+01 26 -2.09496656e+01 2.87784126e+01 -1.81134705e+01 | -2.09496656e+01 2.87784126e+01 -1.81134705e+01 27 4.83026262e+01 -6.08785725e+00 1.82184364e+01 | 4.83026262e+01 -6.08785725e+00 1.82184364e+01 28 5.03013453e+01 -3.99658331e+01 -1.11192789e+01 | 5.03013453e+01 -3.99658331e+01 -1.11192789e+01 29 -7.76543059e+01 1.72752777e+01 1.10143130e+01 | -7.76543059e+01 1.72752777e+01 1.10143130e+01 30 -2.09496656e+01 2.87784126e+01 -1.81134705e+01 | -2.09496656e+01 2.87784126e+01 -1.81134705e+01 31 4.83026262e+01 -6.08785725e+00 1.82184364e+01 | 4.83026262e+01 -6.08785725e+00 1.82184364e+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=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1637.2285894708157 2^p V(r_1,...,r_N) = 1637.2285894708102 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.19450019e+01 -5.06365804e+01 -1.37282758e+02 | -4.19450019e+01 -5.06365804e+01 -1.37282758e+02 1 5.36059875e+01 6.37229419e+01 -1.51711887e+02 | 5.36059875e+01 6.37229419e+01 -1.51711887e+02 2 2.56281277e+01 -4.42341381e+01 1.48784106e+02 | 2.56281277e+01 -4.42341381e+01 1.48784106e+02 3 -3.72891134e+01 3.11477766e+01 1.40210539e+02 | -3.72891134e+01 3.11477766e+01 1.40210539e+02 4 -4.19450019e+01 -5.06365804e+01 -1.37282758e+02 | -4.19450019e+01 -5.06365804e+01 -1.37282758e+02 5 5.36059875e+01 6.37229419e+01 -1.51711887e+02 | 5.36059875e+01 6.37229419e+01 -1.51711887e+02 6 2.56281277e+01 -4.42341381e+01 1.48784106e+02 | 2.56281277e+01 -4.42341381e+01 1.48784106e+02 7 -3.72891134e+01 3.11477766e+01 1.40210539e+02 | -3.72891134e+01 3.11477766e+01 1.40210539e+02 8 -4.19450019e+01 -5.06365804e+01 -1.37282758e+02 | -4.19450019e+01 -5.06365804e+01 -1.37282758e+02 9 5.36059875e+01 6.37229419e+01 -1.51711887e+02 | 5.36059875e+01 6.37229419e+01 -1.51711887e+02 10 2.56281277e+01 -4.42341381e+01 1.48784106e+02 | 2.56281277e+01 -4.42341381e+01 1.48784106e+02 11 -3.72891134e+01 3.11477766e+01 1.40210539e+02 | -3.72891134e+01 3.11477766e+01 1.40210539e+02 12 -4.19450019e+01 -5.06365804e+01 -1.37282758e+02 | -4.19450019e+01 -5.06365804e+01 -1.37282758e+02 13 5.36059875e+01 6.37229419e+01 -1.51711887e+02 | 5.36059875e+01 6.37229419e+01 -1.51711887e+02 14 2.56281277e+01 -4.42341381e+01 1.48784106e+02 | 2.56281277e+01 -4.42341381e+01 1.48784106e+02 15 -3.72891134e+01 3.11477766e+01 1.40210539e+02 | -3.72891134e+01 3.11477766e+01 1.40210539e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TFT (Configuration in file "config-Br-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1836.7190590091761 2^p V(r_1,...,r_N) = 1836.7190590091711 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.58493896e+01 -1.59714933e+02 4.58808561e+01 | -7.58493896e+01 -1.59714933e+02 4.58808561e+01 1 7.59061749e+01 1.56719388e+02 5.40280087e+01 | 7.59061749e+01 1.56719388e+02 5.40280087e+01 2 8.13230801e+01 -1.73742538e+02 -6.27599626e+01 | 8.13230801e+01 -1.73742538e+02 -6.27599626e+01 3 -8.13798654e+01 1.76738082e+02 -3.71489023e+01 | -8.13798654e+01 1.76738082e+02 -3.71489023e+01 4 -7.58493896e+01 -1.59714933e+02 4.58808561e+01 | -7.58493896e+01 -1.59714933e+02 4.58808561e+01 5 7.59061749e+01 1.56719388e+02 5.40280087e+01 | 7.59061749e+01 1.56719388e+02 5.40280087e+01 6 8.13230801e+01 -1.73742538e+02 -6.27599626e+01 | 8.13230801e+01 -1.73742538e+02 -6.27599626e+01 7 -8.13798654e+01 1.76738082e+02 -3.71489023e+01 | -8.13798654e+01 1.76738082e+02 -3.71489023e+01 8 -7.58493896e+01 -1.59714933e+02 4.58808561e+01 | -7.58493896e+01 -1.59714933e+02 4.58808561e+01 9 7.59061749e+01 1.56719388e+02 5.40280087e+01 | 7.59061749e+01 1.56719388e+02 5.40280087e+01 10 8.13230801e+01 -1.73742538e+02 -6.27599626e+01 | 8.13230801e+01 -1.73742538e+02 -6.27599626e+01 11 -8.13798654e+01 1.76738082e+02 -3.71489023e+01 | -8.13798654e+01 1.76738082e+02 -3.71489023e+01 12 -7.58493896e+01 -1.59714933e+02 4.58808561e+01 | -7.58493896e+01 -1.59714933e+02 4.58808561e+01 13 7.59061749e+01 1.56719388e+02 5.40280087e+01 | 7.59061749e+01 1.56719388e+02 5.40280087e+01 14 8.13230801e+01 -1.73742538e+02 -6.27599626e+01 | 8.13230801e+01 -1.73742538e+02 -6.27599626e+01 15 -8.13798654e+01 1.76738082e+02 -3.71489023e+01 | -8.13798654e+01 1.76738082e+02 -3.71489023e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TFF (Configuration in file "config-Br-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 440.0093986909698 2^p V(r_1,...,r_N) = 440.0093986909699 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.78671368e+01 -1.03725641e+02 -8.61197520e+01 | -3.78671368e+01 -1.03725641e+02 -8.61197520e+01 1 2.27900086e+01 1.04804074e+02 -8.28697856e+01 | 2.27900086e+01 1.04804074e+02 -8.28697856e+01 2 1.65952342e+01 -9.04550341e+01 9.22055063e+01 | 1.65952342e+01 -9.04550341e+01 9.22055063e+01 3 -1.51810598e+00 8.93766011e+01 7.67840313e+01 | -1.51810598e+00 8.93766011e+01 7.67840313e+01 4 -3.78671368e+01 -1.03725641e+02 -8.61197520e+01 | -3.78671368e+01 -1.03725641e+02 -8.61197520e+01 5 2.27900086e+01 1.04804074e+02 -8.28697856e+01 | 2.27900086e+01 1.04804074e+02 -8.28697856e+01 6 1.65952342e+01 -9.04550341e+01 9.22055063e+01 | 1.65952342e+01 -9.04550341e+01 9.22055063e+01 7 -1.51810598e+00 8.93766011e+01 7.67840313e+01 | -1.51810598e+00 8.93766011e+01 7.67840313e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = FTT (Configuration in file "config-Br-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2006.8033363124323 2^p V(r_1,...,r_N) = 2006.803336312427 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.90916576e+02 -8.88092926e+01 -7.90136482e+01 | -1.90916576e+02 -8.88092926e+01 -7.90136482e+01 1 1.64344596e+02 7.66932949e+01 -1.02344025e+02 | 1.64344596e+02 7.66932949e+01 -1.02344025e+02 2 2.01062693e+02 -5.32989311e+01 7.25990140e+01 | 2.01062693e+02 -5.32989311e+01 7.25990140e+01 3 -1.74490713e+02 6.54149289e+01 1.08758659e+02 | -1.74490713e+02 6.54149289e+01 1.08758659e+02 4 -1.90916576e+02 -8.88092926e+01 -7.90136482e+01 | -1.90916576e+02 -8.88092926e+01 -7.90136482e+01 5 1.64344596e+02 7.66932949e+01 -1.02344025e+02 | 1.64344596e+02 7.66932949e+01 -1.02344025e+02 6 2.01062693e+02 -5.32989311e+01 7.25990140e+01 | 2.01062693e+02 -5.32989311e+01 7.25990140e+01 7 -1.74490713e+02 6.54149289e+01 1.08758659e+02 | -1.74490713e+02 6.54149289e+01 1.08758659e+02 8 -1.90916576e+02 -8.88092926e+01 -7.90136482e+01 | -1.90916576e+02 -8.88092926e+01 -7.90136482e+01 9 1.64344596e+02 7.66932949e+01 -1.02344025e+02 | 1.64344596e+02 7.66932949e+01 -1.02344025e+02 10 2.01062693e+02 -5.32989311e+01 7.25990140e+01 | 2.01062693e+02 -5.32989311e+01 7.25990140e+01 11 -1.74490713e+02 6.54149289e+01 1.08758659e+02 | -1.74490713e+02 6.54149289e+01 1.08758659e+02 12 -1.90916576e+02 -8.88092926e+01 -7.90136482e+01 | -1.90916576e+02 -8.88092926e+01 -7.90136482e+01 13 1.64344596e+02 7.66932949e+01 -1.02344025e+02 | 1.64344596e+02 7.66932949e+01 -1.02344025e+02 14 2.01062693e+02 -5.32989311e+01 7.25990140e+01 | 2.01062693e+02 -5.32989311e+01 7.25990140e+01 15 -1.74490713e+02 6.54149289e+01 1.08758659e+02 | -1.74490713e+02 6.54149289e+01 1.08758659e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = FTF (Configuration in file "config-Br-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 717.0694236360316 2^p V(r_1,...,r_N) = 717.0694236360315 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.53361718e+02 1.80994954e+01 -1.46146188e+02 | -1.53361718e+02 1.80994954e+01 -1.46146188e+02 1 1.36970721e+02 -4.87204689e+01 -1.47612480e+02 | 1.36970721e+02 -4.87204689e+01 -1.47612480e+02 2 1.49442731e+02 5.69714199e+01 1.55066263e+02 | 1.49442731e+02 5.69714199e+01 1.55066263e+02 3 -1.33051734e+02 -2.63504464e+01 1.38692405e+02 | -1.33051734e+02 -2.63504464e+01 1.38692405e+02 4 -1.53361718e+02 1.80994954e+01 -1.46146188e+02 | -1.53361718e+02 1.80994954e+01 -1.46146188e+02 5 1.36970721e+02 -4.87204689e+01 -1.47612480e+02 | 1.36970721e+02 -4.87204689e+01 -1.47612480e+02 6 1.49442731e+02 5.69714199e+01 1.55066263e+02 | 1.49442731e+02 5.69714199e+01 1.55066263e+02 7 -1.33051734e+02 -2.63504464e+01 1.38692405e+02 | -1.33051734e+02 -2.63504464e+01 1.38692405e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = FFT (Configuration in file "config-Br-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 842.3000906516835 2^p V(r_1,...,r_N) = 842.3000906516835 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.47317015e+02 -1.62250194e+02 4.00857239e+01 | -1.47317015e+02 -1.62250194e+02 4.00857239e+01 1 1.69508396e+02 1.51713236e+02 -4.96233940e+01 | 1.69508396e+02 1.51713236e+02 -4.96233940e+01 2 1.78028497e+02 -1.55236764e+02 -1.12456524e+01 | 1.78028497e+02 -1.55236764e+02 -1.12456524e+01 3 -2.00219878e+02 1.65773722e+02 2.07833224e+01 | -2.00219878e+02 1.65773722e+02 2.07833224e+01 4 -1.47317015e+02 -1.62250194e+02 4.00857239e+01 | -1.47317015e+02 -1.62250194e+02 4.00857239e+01 5 1.69508396e+02 1.51713236e+02 -4.96233940e+01 | 1.69508396e+02 1.51713236e+02 -4.96233940e+01 6 1.78028497e+02 -1.55236764e+02 -1.12456524e+01 | 1.78028497e+02 -1.55236764e+02 -1.12456524e+01 7 -2.00219878e+02 1.65773722e+02 2.07833224e+01 | -2.00219878e+02 1.65773722e+02 2.07833224e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TTT (Configuration in file "config-Cl-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2720.656111733717 2^p V(r_1,...,r_N) = 2720.656111733721 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.02214735e+01 -6.78040082e+00 1.56338524e+01 | -1.02214735e+01 -6.78040082e+00 1.56338524e+01 1 -3.11609921e+00 -1.33846873e+01 1.68264003e+01 | -3.11609921e+00 -1.33846873e+01 1.68264003e+01 2 -1.52101395e+00 6.02609543e+00 -2.03532180e+01 | -1.52101395e+00 6.02609543e+00 -2.03532180e+01 3 1.48585867e+01 1.41389927e+01 -1.21070347e+01 | 1.48585867e+01 1.41389927e+01 -1.21070347e+01 4 -1.02214735e+01 -6.78040082e+00 1.56338524e+01 | -1.02214735e+01 -6.78040082e+00 1.56338524e+01 5 -3.11609921e+00 -1.33846873e+01 1.68264003e+01 | -3.11609921e+00 -1.33846873e+01 1.68264003e+01 6 -1.52101395e+00 6.02609543e+00 -2.03532180e+01 | -1.52101395e+00 6.02609543e+00 -2.03532180e+01 7 1.48585867e+01 1.41389927e+01 -1.21070347e+01 | 1.48585867e+01 1.41389927e+01 -1.21070347e+01 8 -1.02214735e+01 -6.78040082e+00 1.56338524e+01 | -1.02214735e+01 -6.78040082e+00 1.56338524e+01 9 -3.11609921e+00 -1.33846873e+01 1.68264003e+01 | -3.11609921e+00 -1.33846873e+01 1.68264003e+01 10 -1.52101395e+00 6.02609543e+00 -2.03532180e+01 | -1.52101395e+00 6.02609543e+00 -2.03532180e+01 11 1.48585867e+01 1.41389927e+01 -1.21070347e+01 | 1.48585867e+01 1.41389927e+01 -1.21070347e+01 12 -1.02214735e+01 -6.78040082e+00 1.56338524e+01 | -1.02214735e+01 -6.78040082e+00 1.56338524e+01 13 -3.11609921e+00 -1.33846873e+01 1.68264003e+01 | -3.11609921e+00 -1.33846873e+01 1.68264003e+01 14 -1.52101395e+00 6.02609543e+00 -2.03532180e+01 | -1.52101395e+00 6.02609543e+00 -2.03532180e+01 15 1.48585867e+01 1.41389927e+01 -1.21070347e+01 | 1.48585867e+01 1.41389927e+01 -1.21070347e+01 16 -1.02214735e+01 -6.78040082e+00 1.56338524e+01 | -1.02214735e+01 -6.78040082e+00 1.56338524e+01 17 -3.11609921e+00 -1.33846873e+01 1.68264003e+01 | -3.11609921e+00 -1.33846873e+01 1.68264003e+01 18 -1.52101395e+00 6.02609543e+00 -2.03532180e+01 | -1.52101395e+00 6.02609543e+00 -2.03532180e+01 19 1.48585867e+01 1.41389927e+01 -1.21070347e+01 | 1.48585867e+01 1.41389927e+01 -1.21070347e+01 20 -1.02214735e+01 -6.78040082e+00 1.56338524e+01 | -1.02214735e+01 -6.78040082e+00 1.56338524e+01 21 -3.11609921e+00 -1.33846873e+01 1.68264003e+01 | -3.11609921e+00 -1.33846873e+01 1.68264003e+01 22 -1.52101395e+00 6.02609543e+00 -2.03532180e+01 | -1.52101395e+00 6.02609543e+00 -2.03532180e+01 23 1.48585867e+01 1.41389927e+01 -1.21070347e+01 | 1.48585867e+01 1.41389927e+01 -1.21070347e+01 24 -1.02214735e+01 -6.78040082e+00 1.56338524e+01 | -1.02214735e+01 -6.78040082e+00 1.56338524e+01 25 -3.11609921e+00 -1.33846873e+01 1.68264003e+01 | -3.11609921e+00 -1.33846873e+01 1.68264003e+01 26 -1.52101395e+00 6.02609543e+00 -2.03532180e+01 | -1.52101395e+00 6.02609543e+00 -2.03532180e+01 27 1.48585867e+01 1.41389927e+01 -1.21070347e+01 | 1.48585867e+01 1.41389927e+01 -1.21070347e+01 28 -1.02214735e+01 -6.78040082e+00 1.56338524e+01 | -1.02214735e+01 -6.78040082e+00 1.56338524e+01 29 -3.11609921e+00 -1.33846873e+01 1.68264003e+01 | -3.11609921e+00 -1.33846873e+01 1.68264003e+01 30 -1.52101395e+00 6.02609543e+00 -2.03532180e+01 | -1.52101395e+00 6.02609543e+00 -2.03532180e+01 31 1.48585867e+01 1.41389927e+01 -1.21070347e+01 | 1.48585867e+01 1.41389927e+01 -1.21070347e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TTF (Configuration in file "config-Cl-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1165.7922030065333 2^p V(r_1,...,r_N) = 1165.792203006534 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.68113921e+00 5.15770070e+01 -1.02292111e+02 | 1.68113921e+00 5.15770070e+01 -1.02292111e+02 1 2.33968909e+00 -3.38269798e+01 -9.74708260e+01 | 2.33968909e+00 -3.38269798e+01 -9.74708260e+01 2 -3.52842688e+01 4.44462300e+01 9.97829574e+01 | -3.52842688e+01 4.44462300e+01 9.97829574e+01 3 3.12634405e+01 -6.21962572e+01 9.99799791e+01 | 3.12634405e+01 -6.21962572e+01 9.99799791e+01 4 1.68113921e+00 5.15770070e+01 -1.02292111e+02 | 1.68113921e+00 5.15770070e+01 -1.02292111e+02 5 2.33968909e+00 -3.38269798e+01 -9.74708260e+01 | 2.33968909e+00 -3.38269798e+01 -9.74708260e+01 6 -3.52842688e+01 4.44462300e+01 9.97829574e+01 | -3.52842688e+01 4.44462300e+01 9.97829574e+01 7 3.12634405e+01 -6.21962572e+01 9.99799791e+01 | 3.12634405e+01 -6.21962572e+01 9.99799791e+01 8 1.68113921e+00 5.15770070e+01 -1.02292111e+02 | 1.68113921e+00 5.15770070e+01 -1.02292111e+02 9 2.33968909e+00 -3.38269798e+01 -9.74708260e+01 | 2.33968909e+00 -3.38269798e+01 -9.74708260e+01 10 -3.52842688e+01 4.44462300e+01 9.97829574e+01 | -3.52842688e+01 4.44462300e+01 9.97829574e+01 11 3.12634405e+01 -6.21962572e+01 9.99799791e+01 | 3.12634405e+01 -6.21962572e+01 9.99799791e+01 12 1.68113921e+00 5.15770070e+01 -1.02292111e+02 | 1.68113921e+00 5.15770070e+01 -1.02292111e+02 13 2.33968909e+00 -3.38269798e+01 -9.74708260e+01 | 2.33968909e+00 -3.38269798e+01 -9.74708260e+01 14 -3.52842688e+01 4.44462300e+01 9.97829574e+01 | -3.52842688e+01 4.44462300e+01 9.97829574e+01 15 3.12634405e+01 -6.21962572e+01 9.99799791e+01 | 3.12634405e+01 -6.21962572e+01 9.99799791e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TFT (Configuration in file "config-Cl-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1279.5066116039495 2^p V(r_1,...,r_N) = 1279.5066116039484 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.34345566e+01 -1.10829897e+02 -5.57765709e+01 | 3.34345566e+01 -1.10829897e+02 -5.57765709e+01 1 -2.39359045e+01 1.10967360e+02 3.08530509e+01 | -2.39359045e+01 1.10967360e+02 3.08530509e+01 2 -5.79569224e+01 -1.25943865e+02 9.41322818e+00 | -5.79569224e+01 -1.25943865e+02 9.41322818e+00 3 4.84582702e+01 1.25806401e+02 1.55102918e+01 | 4.84582702e+01 1.25806401e+02 1.55102918e+01 4 3.34345566e+01 -1.10829897e+02 -5.57765709e+01 | 3.34345566e+01 -1.10829897e+02 -5.57765709e+01 5 -2.39359045e+01 1.10967360e+02 3.08530509e+01 | -2.39359045e+01 1.10967360e+02 3.08530509e+01 6 -5.79569224e+01 -1.25943865e+02 9.41322818e+00 | -5.79569224e+01 -1.25943865e+02 9.41322818e+00 7 4.84582702e+01 1.25806401e+02 1.55102918e+01 | 4.84582702e+01 1.25806401e+02 1.55102918e+01 8 3.34345566e+01 -1.10829897e+02 -5.57765709e+01 | 3.34345566e+01 -1.10829897e+02 -5.57765709e+01 9 -2.39359045e+01 1.10967360e+02 3.08530509e+01 | -2.39359045e+01 1.10967360e+02 3.08530509e+01 10 -5.79569224e+01 -1.25943865e+02 9.41322818e+00 | -5.79569224e+01 -1.25943865e+02 9.41322818e+00 11 4.84582702e+01 1.25806401e+02 1.55102918e+01 | 4.84582702e+01 1.25806401e+02 1.55102918e+01 12 3.34345566e+01 -1.10829897e+02 -5.57765709e+01 | 3.34345566e+01 -1.10829897e+02 -5.57765709e+01 13 -2.39359045e+01 1.10967360e+02 3.08530509e+01 | -2.39359045e+01 1.10967360e+02 3.08530509e+01 14 -5.79569224e+01 -1.25943865e+02 9.41322818e+00 | -5.79569224e+01 -1.25943865e+02 9.41322818e+00 15 4.84582702e+01 1.25806401e+02 1.55102918e+01 | 4.84582702e+01 1.25806401e+02 1.55102918e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TFF (Configuration in file "config-Cl-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 298.3762110295111 2^p V(r_1,...,r_N) = 298.3762110295111 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.91149149e+00 -6.08254264e+01 -6.15131356e+01 | 3.91149149e+00 -6.08254264e+01 -6.15131356e+01 1 2.13202075e+01 4.88644288e+01 -6.77171638e+01 | 2.13202075e+01 4.88644288e+01 -6.77171638e+01 2 -9.22941394e+00 -4.64549763e+01 5.93409754e+01 | -9.22941394e+00 -4.64549763e+01 5.93409754e+01 3 -1.60022850e+01 5.84159740e+01 6.98893241e+01 | -1.60022850e+01 5.84159740e+01 6.98893241e+01 4 3.91149149e+00 -6.08254264e+01 -6.15131356e+01 | 3.91149149e+00 -6.08254264e+01 -6.15131356e+01 5 2.13202075e+01 4.88644288e+01 -6.77171638e+01 | 2.13202075e+01 4.88644288e+01 -6.77171638e+01 6 -9.22941394e+00 -4.64549763e+01 5.93409754e+01 | -9.22941394e+00 -4.64549763e+01 5.93409754e+01 7 -1.60022850e+01 5.84159740e+01 6.98893241e+01 | -1.60022850e+01 5.84159740e+01 6.98893241e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = FTT (Configuration in file "config-Cl-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1109.559192832282 2^p V(r_1,...,r_N) = 1109.5591928322817 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.81835355e+01 2.80582448e+01 5.45346696e+01 | -8.81835355e+01 2.80582448e+01 5.45346696e+01 1 1.02804762e+02 -1.35304476e+01 3.10422882e+01 | 1.02804762e+02 -1.35304476e+01 3.10422882e+01 2 9.99678447e+01 3.79927057e+01 -5.24991804e+01 | 9.99678447e+01 3.79927057e+01 -5.24991804e+01 3 -1.14589072e+02 -5.25205029e+01 -3.30777774e+01 | -1.14589072e+02 -5.25205029e+01 -3.30777774e+01 4 -8.81835355e+01 2.80582448e+01 5.45346696e+01 | -8.81835355e+01 2.80582448e+01 5.45346696e+01 5 1.02804762e+02 -1.35304476e+01 3.10422882e+01 | 1.02804762e+02 -1.35304476e+01 3.10422882e+01 6 9.99678447e+01 3.79927057e+01 -5.24991804e+01 | 9.99678447e+01 3.79927057e+01 -5.24991804e+01 7 -1.14589072e+02 -5.25205029e+01 -3.30777774e+01 | -1.14589072e+02 -5.25205029e+01 -3.30777774e+01 8 -8.81835355e+01 2.80582448e+01 5.45346696e+01 | -8.81835355e+01 2.80582448e+01 5.45346696e+01 9 1.02804762e+02 -1.35304476e+01 3.10422882e+01 | 1.02804762e+02 -1.35304476e+01 3.10422882e+01 10 9.99678447e+01 3.79927057e+01 -5.24991804e+01 | 9.99678447e+01 3.79927057e+01 -5.24991804e+01 11 -1.14589072e+02 -5.25205029e+01 -3.30777774e+01 | -1.14589072e+02 -5.25205029e+01 -3.30777774e+01 12 -8.81835355e+01 2.80582448e+01 5.45346696e+01 | -8.81835355e+01 2.80582448e+01 5.45346696e+01 13 1.02804762e+02 -1.35304476e+01 3.10422882e+01 | 1.02804762e+02 -1.35304476e+01 3.10422882e+01 14 9.99678447e+01 3.79927057e+01 -5.24991804e+01 | 9.99678447e+01 3.79927057e+01 -5.24991804e+01 15 -1.14589072e+02 -5.25205029e+01 -3.30777774e+01 | -1.14589072e+02 -5.25205029e+01 -3.30777774e+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=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 360.77459364065726 2^p V(r_1,...,r_N) = 360.77459364065726 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.02668781e+01 3.50268836e+01 -8.52651492e+01 | -6.02668781e+01 3.50268836e+01 -8.52651492e+01 1 8.86126279e+01 -1.69332512e+01 -5.29767820e+01 | 8.86126279e+01 -1.69332512e+01 -5.29767820e+01 2 4.92110970e+01 1.31206075e+01 7.94539208e+01 | 4.92110970e+01 1.31206075e+01 7.94539208e+01 3 -7.75568468e+01 -3.12142400e+01 5.87880105e+01 | -7.75568468e+01 -3.12142400e+01 5.87880105e+01 4 -6.02668781e+01 3.50268836e+01 -8.52651492e+01 | -6.02668781e+01 3.50268836e+01 -8.52651492e+01 5 8.86126279e+01 -1.69332512e+01 -5.29767820e+01 | 8.86126279e+01 -1.69332512e+01 -5.29767820e+01 6 4.92110970e+01 1.31206075e+01 7.94539208e+01 | 4.92110970e+01 1.31206075e+01 7.94539208e+01 7 -7.75568468e+01 -3.12142400e+01 5.87880105e+01 | -7.75568468e+01 -3.12142400e+01 5.87880105e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = FFT (Configuration in file "config-Cl-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 385.93840353736084 2^p V(r_1,...,r_N) = 385.9384035373608 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.87231480e+01 -8.12800392e+01 -2.50075745e+01 | -5.87231480e+01 -8.12800392e+01 -2.50075745e+01 1 5.45512861e+01 7.87055966e+01 -1.05274026e+01 | 5.45512861e+01 7.87055966e+01 -1.05274026e+01 2 9.39138871e+01 -6.50651562e+01 1.67895620e+01 | 9.39138871e+01 -6.50651562e+01 1.67895620e+01 3 -8.97420253e+01 6.76395988e+01 1.87454151e+01 | -8.97420253e+01 6.76395988e+01 1.87454151e+01 4 -5.87231480e+01 -8.12800392e+01 -2.50075745e+01 | -5.87231480e+01 -8.12800392e+01 -2.50075745e+01 5 5.45512861e+01 7.87055966e+01 -1.05274026e+01 | 5.45512861e+01 7.87055966e+01 -1.05274026e+01 6 9.39138871e+01 -6.50651562e+01 1.67895620e+01 | 9.39138871e+01 -6.50651562e+01 1.67895620e+01 7 -8.97420253e+01 6.76395988e+01 1.87454151e+01 | -8.97420253e+01 6.76395988e+01 1.87454151e+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=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)) = 22019.291281768885 2^p V(r_1,...,r_N) = 22019.29128176879 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.79193609e+02 6.86706476e+02 9.61929282e+01 | -5.79193609e+02 6.86706476e+02 9.61929282e+01 1 -4.50515952e+02 -7.39875227e+02 -6.14666063e+02 | -4.50515952e+02 -7.39875227e+02 -6.14666063e+02 2 1.35893834e+01 6.73513227e+02 -3.44956724e+02 | 1.35893834e+01 6.73513227e+02 -3.44956724e+02 3 1.01612018e+03 -6.20344476e+02 8.63429859e+02 | 1.01612018e+03 -6.20344476e+02 8.63429859e+02 4 -5.79193609e+02 6.86706476e+02 9.61929282e+01 | -5.79193609e+02 6.86706476e+02 9.61929282e+01 5 -4.50515952e+02 -7.39875227e+02 -6.14666063e+02 | -4.50515952e+02 -7.39875227e+02 -6.14666063e+02 6 1.35893834e+01 6.73513227e+02 -3.44956724e+02 | 1.35893834e+01 6.73513227e+02 -3.44956724e+02 7 1.01612018e+03 -6.20344476e+02 8.63429859e+02 | 1.01612018e+03 -6.20344476e+02 8.63429859e+02 8 -5.79193609e+02 6.86706476e+02 9.61929282e+01 | -5.79193609e+02 6.86706476e+02 9.61929282e+01 9 -4.50515952e+02 -7.39875227e+02 -6.14666063e+02 | -4.50515952e+02 -7.39875227e+02 -6.14666063e+02 10 1.35893834e+01 6.73513227e+02 -3.44956724e+02 | 1.35893834e+01 6.73513227e+02 -3.44956724e+02 11 1.01612018e+03 -6.20344476e+02 8.63429859e+02 | 1.01612018e+03 -6.20344476e+02 8.63429859e+02 12 -5.79193609e+02 6.86706476e+02 9.61929282e+01 | -5.79193609e+02 6.86706476e+02 9.61929282e+01 13 -4.50515952e+02 -7.39875227e+02 -6.14666063e+02 | -4.50515952e+02 -7.39875227e+02 -6.14666063e+02 14 1.35893834e+01 6.73513227e+02 -3.44956724e+02 | 1.35893834e+01 6.73513227e+02 -3.44956724e+02 15 1.01612018e+03 -6.20344476e+02 8.63429859e+02 | 1.01612018e+03 -6.20344476e+02 8.63429859e+02 16 -5.79193609e+02 6.86706476e+02 9.61929282e+01 | -5.79193609e+02 6.86706476e+02 9.61929282e+01 17 -4.50515952e+02 -7.39875227e+02 -6.14666063e+02 | -4.50515952e+02 -7.39875227e+02 -6.14666063e+02 18 1.35893834e+01 6.73513227e+02 -3.44956724e+02 | 1.35893834e+01 6.73513227e+02 -3.44956724e+02 19 1.01612018e+03 -6.20344476e+02 8.63429859e+02 | 1.01612018e+03 -6.20344476e+02 8.63429859e+02 20 -5.79193609e+02 6.86706476e+02 9.61929282e+01 | -5.79193609e+02 6.86706476e+02 9.61929282e+01 21 -4.50515952e+02 -7.39875227e+02 -6.14666063e+02 | -4.50515952e+02 -7.39875227e+02 -6.14666063e+02 22 1.35893834e+01 6.73513227e+02 -3.44956724e+02 | 1.35893834e+01 6.73513227e+02 -3.44956724e+02 23 1.01612018e+03 -6.20344476e+02 8.63429859e+02 | 1.01612018e+03 -6.20344476e+02 8.63429859e+02 24 -5.79193609e+02 6.86706476e+02 9.61929282e+01 | -5.79193609e+02 6.86706476e+02 9.61929282e+01 25 -4.50515952e+02 -7.39875227e+02 -6.14666063e+02 | -4.50515952e+02 -7.39875227e+02 -6.14666063e+02 26 1.35893834e+01 6.73513227e+02 -3.44956724e+02 | 1.35893834e+01 6.73513227e+02 -3.44956724e+02 27 1.01612018e+03 -6.20344476e+02 8.63429859e+02 | 1.01612018e+03 -6.20344476e+02 8.63429859e+02 28 -5.79193609e+02 6.86706476e+02 9.61929282e+01 | -5.79193609e+02 6.86706476e+02 9.61929282e+01 29 -4.50515952e+02 -7.39875227e+02 -6.14666063e+02 | -4.50515952e+02 -7.39875227e+02 -6.14666063e+02 30 1.35893834e+01 6.73513227e+02 -3.44956724e+02 | 1.35893834e+01 6.73513227e+02 -3.44956724e+02 31 1.01612018e+03 -6.20344476e+02 8.63429859e+02 | 1.01612018e+03 -6.20344476e+02 8.63429859e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TTF (Configuration in file "config-Cs-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7277.368348296809 2^p V(r_1,...,r_N) = 7277.368348296817 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.08391868e+02 2.52590666e+02 -1.04417289e+03 | 4.08391868e+02 2.52590666e+02 -1.04417289e+03 1 3.08873292e+01 -5.28255667e+02 -1.12964434e+03 | 3.08873292e+01 -5.28255667e+02 -1.12964434e+03 2 -6.34627189e+01 4.64703570e+02 1.23491368e+03 | -6.34627189e+01 4.64703570e+02 1.23491368e+03 3 -3.75816478e+02 -1.89038568e+02 9.38903553e+02 | -3.75816478e+02 -1.89038568e+02 9.38903553e+02 4 4.08391868e+02 2.52590666e+02 -1.04417289e+03 | 4.08391868e+02 2.52590666e+02 -1.04417289e+03 5 3.08873292e+01 -5.28255667e+02 -1.12964434e+03 | 3.08873292e+01 -5.28255667e+02 -1.12964434e+03 6 -6.34627189e+01 4.64703570e+02 1.23491368e+03 | -6.34627189e+01 4.64703570e+02 1.23491368e+03 7 -3.75816478e+02 -1.89038568e+02 9.38903553e+02 | -3.75816478e+02 -1.89038568e+02 9.38903553e+02 8 4.08391868e+02 2.52590666e+02 -1.04417289e+03 | 4.08391868e+02 2.52590666e+02 -1.04417289e+03 9 3.08873292e+01 -5.28255667e+02 -1.12964434e+03 | 3.08873292e+01 -5.28255667e+02 -1.12964434e+03 10 -6.34627189e+01 4.64703570e+02 1.23491368e+03 | -6.34627189e+01 4.64703570e+02 1.23491368e+03 11 -3.75816478e+02 -1.89038568e+02 9.38903553e+02 | -3.75816478e+02 -1.89038568e+02 9.38903553e+02 12 4.08391868e+02 2.52590666e+02 -1.04417289e+03 | 4.08391868e+02 2.52590666e+02 -1.04417289e+03 13 3.08873292e+01 -5.28255667e+02 -1.12964434e+03 | 3.08873292e+01 -5.28255667e+02 -1.12964434e+03 14 -6.34627189e+01 4.64703570e+02 1.23491368e+03 | -6.34627189e+01 4.64703570e+02 1.23491368e+03 15 -3.75816478e+02 -1.89038568e+02 9.38903553e+02 | -3.75816478e+02 -1.89038568e+02 9.38903553e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TFT (Configuration in file "config-Cs-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7316.391292104839 2^p V(r_1,...,r_N) = 7316.391292104844 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.21642322e+02 -9.52961518e+02 4.35046751e+02 | -5.21642322e+02 -9.52961518e+02 4.35046751e+02 1 3.04476894e+02 1.03119060e+03 -5.24782324e+02 | 3.04476894e+02 1.03119060e+03 -5.24782324e+02 2 5.77010764e+02 -1.06620692e+03 -4.08167239e+01 | 5.77010764e+02 -1.06620692e+03 -4.08167239e+01 3 -3.59845335e+02 9.87977834e+02 1.30552297e+02 | -3.59845335e+02 9.87977834e+02 1.30552297e+02 4 -5.21642322e+02 -9.52961518e+02 4.35046751e+02 | -5.21642322e+02 -9.52961518e+02 4.35046751e+02 5 3.04476894e+02 1.03119060e+03 -5.24782324e+02 | 3.04476894e+02 1.03119060e+03 -5.24782324e+02 6 5.77010764e+02 -1.06620692e+03 -4.08167239e+01 | 5.77010764e+02 -1.06620692e+03 -4.08167239e+01 7 -3.59845335e+02 9.87977834e+02 1.30552297e+02 | -3.59845335e+02 9.87977834e+02 1.30552297e+02 8 -5.21642322e+02 -9.52961518e+02 4.35046751e+02 | -5.21642322e+02 -9.52961518e+02 4.35046751e+02 9 3.04476894e+02 1.03119060e+03 -5.24782324e+02 | 3.04476894e+02 1.03119060e+03 -5.24782324e+02 10 5.77010764e+02 -1.06620692e+03 -4.08167239e+01 | 5.77010764e+02 -1.06620692e+03 -4.08167239e+01 11 -3.59845335e+02 9.87977834e+02 1.30552297e+02 | -3.59845335e+02 9.87977834e+02 1.30552297e+02 12 -5.21642322e+02 -9.52961518e+02 4.35046751e+02 | -5.21642322e+02 -9.52961518e+02 4.35046751e+02 13 3.04476894e+02 1.03119060e+03 -5.24782324e+02 | 3.04476894e+02 1.03119060e+03 -5.24782324e+02 14 5.77010764e+02 -1.06620692e+03 -4.08167239e+01 | 5.77010764e+02 -1.06620692e+03 -4.08167239e+01 15 -3.59845335e+02 9.87977834e+02 1.30552297e+02 | -3.59845335e+02 9.87977834e+02 1.30552297e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TFF (Configuration in file "config-Cs-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3433.7102672492506 2^p V(r_1,...,r_N) = 3433.7102672492515 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.27838856e+02 -1.03718894e+03 -7.94302455e+02 | -3.27838856e+02 -1.03718894e+03 -7.94302455e+02 1 2.69494685e+02 1.37487452e+03 -1.17322640e+03 | 2.69494685e+02 1.37487452e+03 -1.17322640e+03 2 -1.73922411e+02 -1.23965128e+03 1.24760291e+03 | -1.73922411e+02 -1.23965128e+03 1.24760291e+03 3 2.32266582e+02 9.01965709e+02 7.19925944e+02 | 2.32266582e+02 9.01965709e+02 7.19925944e+02 4 -3.27838856e+02 -1.03718894e+03 -7.94302455e+02 | -3.27838856e+02 -1.03718894e+03 -7.94302455e+02 5 2.69494685e+02 1.37487452e+03 -1.17322640e+03 | 2.69494685e+02 1.37487452e+03 -1.17322640e+03 6 -1.73922411e+02 -1.23965128e+03 1.24760291e+03 | -1.73922411e+02 -1.23965128e+03 1.24760291e+03 7 2.32266582e+02 9.01965709e+02 7.19925944e+02 | 2.32266582e+02 9.01965709e+02 7.19925944e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = FTT (Configuration in file "config-Cs-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11802.939372171702 2^p V(r_1,...,r_N) = 11802.939372171688 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.13024526e+03 5.44956023e+02 -1.74690911e+03 | -2.13024526e+03 5.44956023e+02 -1.74690911e+03 1 1.77612795e+03 -7.05268133e+02 -1.11202798e+03 | 1.77612795e+03 -7.05268133e+02 -1.11202798e+03 2 1.93951494e+03 4.50346794e+02 1.78872696e+03 | 1.93951494e+03 4.50346794e+02 1.78872696e+03 3 -1.58539762e+03 -2.90034684e+02 1.07021013e+03 | -1.58539762e+03 -2.90034684e+02 1.07021013e+03 4 -2.13024526e+03 5.44956023e+02 -1.74690911e+03 | -2.13024526e+03 5.44956023e+02 -1.74690911e+03 5 1.77612795e+03 -7.05268133e+02 -1.11202798e+03 | 1.77612795e+03 -7.05268133e+02 -1.11202798e+03 6 1.93951494e+03 4.50346794e+02 1.78872696e+03 | 1.93951494e+03 4.50346794e+02 1.78872696e+03 7 -1.58539762e+03 -2.90034684e+02 1.07021013e+03 | -1.58539762e+03 -2.90034684e+02 1.07021013e+03 8 -2.13024526e+03 5.44956023e+02 -1.74690911e+03 | -2.13024526e+03 5.44956023e+02 -1.74690911e+03 9 1.77612795e+03 -7.05268133e+02 -1.11202798e+03 | 1.77612795e+03 -7.05268133e+02 -1.11202798e+03 10 1.93951494e+03 4.50346794e+02 1.78872696e+03 | 1.93951494e+03 4.50346794e+02 1.78872696e+03 11 -1.58539762e+03 -2.90034684e+02 1.07021013e+03 | -1.58539762e+03 -2.90034684e+02 1.07021013e+03 12 -2.13024526e+03 5.44956023e+02 -1.74690911e+03 | -2.13024526e+03 5.44956023e+02 -1.74690911e+03 13 1.77612795e+03 -7.05268133e+02 -1.11202798e+03 | 1.77612795e+03 -7.05268133e+02 -1.11202798e+03 14 1.93951494e+03 4.50346794e+02 1.78872696e+03 | 1.93951494e+03 4.50346794e+02 1.78872696e+03 15 -1.58539762e+03 -2.90034684e+02 1.07021013e+03 | -1.58539762e+03 -2.90034684e+02 1.07021013e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = FTF (Configuration in file "config-Cs-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2772.892262643757 2^p V(r_1,...,r_N) = 2772.892262643757 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.83311823e+02 3.74318268e+02 -6.39346943e+02 | -9.83311823e+02 3.74318268e+02 -6.39346943e+02 1 8.70881199e+02 -6.65898411e+01 -8.86567444e+02 | 8.70881199e+02 -6.65898411e+01 -8.86567444e+02 2 1.00020855e+03 -5.30565502e+02 7.67542547e+02 | 1.00020855e+03 -5.30565502e+02 7.67542547e+02 3 -8.87777924e+02 2.22837075e+02 7.58371839e+02 | -8.87777924e+02 2.22837075e+02 7.58371839e+02 4 -9.83311823e+02 3.74318268e+02 -6.39346943e+02 | -9.83311823e+02 3.74318268e+02 -6.39346943e+02 5 8.70881199e+02 -6.65898411e+01 -8.86567444e+02 | 8.70881199e+02 -6.65898411e+01 -8.86567444e+02 6 1.00020855e+03 -5.30565502e+02 7.67542547e+02 | 1.00020855e+03 -5.30565502e+02 7.67542547e+02 7 -8.87777924e+02 2.22837075e+02 7.58371839e+02 | -8.87777924e+02 2.22837075e+02 7.58371839e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = FFT (Configuration in file "config-Cs-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3671.5655623119646 2^p V(r_1,...,r_N) = 3671.5655623119646 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.21826779e+03 -9.29952894e+02 4.73995267e+02 | -1.21826779e+03 -9.29952894e+02 4.73995267e+02 1 1.02802678e+03 8.90930139e+02 2.03805409e+02 | 1.02802678e+03 8.90930139e+02 2.03805409e+02 2 1.21334869e+03 -1.32013789e+03 -4.98701439e+02 | 1.21334869e+03 -1.32013789e+03 -4.98701439e+02 3 -1.02310769e+03 1.35916064e+03 -1.79099236e+02 | -1.02310769e+03 1.35916064e+03 -1.79099236e+02 4 -1.21826779e+03 -9.29952894e+02 4.73995267e+02 | -1.21826779e+03 -9.29952894e+02 4.73995267e+02 5 1.02802678e+03 8.90930139e+02 2.03805409e+02 | 1.02802678e+03 8.90930139e+02 2.03805409e+02 6 1.21334869e+03 -1.32013789e+03 -4.98701439e+02 | 1.21334869e+03 -1.32013789e+03 -4.98701439e+02 7 -1.02310769e+03 1.35916064e+03 -1.79099236e+02 | -1.02310769e+03 1.35916064e+03 -1.79099236e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TTT (Configuration in file "config-F-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 400.01292255022696 2^p V(r_1,...,r_N) = 400.0129225502232 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.09993417e+00 -1.62655916e+00 -8.94578749e+00 | 8.09993417e+00 -1.62655916e+00 -8.94578749e+00 1 -7.35387825e+00 3.55000091e+00 -8.13478196e+00 | -7.35387825e+00 3.55000091e+00 -8.13478196e+00 2 -1.17653401e+01 -8.11404996e+00 9.14524320e+00 | -1.17653401e+01 -8.11404996e+00 9.14524320e+00 3 1.10192842e+01 6.19060822e+00 7.93532626e+00 | 1.10192842e+01 6.19060822e+00 7.93532626e+00 4 8.09993417e+00 -1.62655916e+00 -8.94578749e+00 | 8.09993417e+00 -1.62655916e+00 -8.94578749e+00 5 -7.35387825e+00 3.55000091e+00 -8.13478196e+00 | -7.35387825e+00 3.55000091e+00 -8.13478196e+00 6 -1.17653401e+01 -8.11404996e+00 9.14524320e+00 | -1.17653401e+01 -8.11404996e+00 9.14524320e+00 7 1.10192842e+01 6.19060822e+00 7.93532626e+00 | 1.10192842e+01 6.19060822e+00 7.93532626e+00 8 8.09993417e+00 -1.62655916e+00 -8.94578749e+00 | 8.09993417e+00 -1.62655916e+00 -8.94578749e+00 9 -7.35387825e+00 3.55000091e+00 -8.13478196e+00 | -7.35387825e+00 3.55000091e+00 -8.13478196e+00 10 -1.17653401e+01 -8.11404996e+00 9.14524320e+00 | -1.17653401e+01 -8.11404996e+00 9.14524320e+00 11 1.10192842e+01 6.19060822e+00 7.93532626e+00 | 1.10192842e+01 6.19060822e+00 7.93532626e+00 12 8.09993417e+00 -1.62655916e+00 -8.94578749e+00 | 8.09993417e+00 -1.62655916e+00 -8.94578749e+00 13 -7.35387825e+00 3.55000091e+00 -8.13478196e+00 | -7.35387825e+00 3.55000091e+00 -8.13478196e+00 14 -1.17653401e+01 -8.11404996e+00 9.14524320e+00 | -1.17653401e+01 -8.11404996e+00 9.14524320e+00 15 1.10192842e+01 6.19060822e+00 7.93532626e+00 | 1.10192842e+01 6.19060822e+00 7.93532626e+00 16 8.09993417e+00 -1.62655916e+00 -8.94578749e+00 | 8.09993417e+00 -1.62655916e+00 -8.94578749e+00 17 -7.35387825e+00 3.55000091e+00 -8.13478196e+00 | -7.35387825e+00 3.55000091e+00 -8.13478196e+00 18 -1.17653401e+01 -8.11404996e+00 9.14524320e+00 | -1.17653401e+01 -8.11404996e+00 9.14524320e+00 19 1.10192842e+01 6.19060822e+00 7.93532626e+00 | 1.10192842e+01 6.19060822e+00 7.93532626e+00 20 8.09993417e+00 -1.62655916e+00 -8.94578749e+00 | 8.09993417e+00 -1.62655916e+00 -8.94578749e+00 21 -7.35387825e+00 3.55000091e+00 -8.13478196e+00 | -7.35387825e+00 3.55000091e+00 -8.13478196e+00 22 -1.17653401e+01 -8.11404996e+00 9.14524320e+00 | -1.17653401e+01 -8.11404996e+00 9.14524320e+00 23 1.10192842e+01 6.19060822e+00 7.93532626e+00 | 1.10192842e+01 6.19060822e+00 7.93532626e+00 24 8.09993417e+00 -1.62655916e+00 -8.94578749e+00 | 8.09993417e+00 -1.62655916e+00 -8.94578749e+00 25 -7.35387825e+00 3.55000091e+00 -8.13478196e+00 | -7.35387825e+00 3.55000091e+00 -8.13478196e+00 26 -1.17653401e+01 -8.11404996e+00 9.14524320e+00 | -1.17653401e+01 -8.11404996e+00 9.14524320e+00 27 1.10192842e+01 6.19060822e+00 7.93532626e+00 | 1.10192842e+01 6.19060822e+00 7.93532626e+00 28 8.09993417e+00 -1.62655916e+00 -8.94578749e+00 | 8.09993417e+00 -1.62655916e+00 -8.94578749e+00 29 -7.35387825e+00 3.55000091e+00 -8.13478196e+00 | -7.35387825e+00 3.55000091e+00 -8.13478196e+00 30 -1.17653401e+01 -8.11404996e+00 9.14524320e+00 | -1.17653401e+01 -8.11404996e+00 9.14524320e+00 31 1.10192842e+01 6.19060822e+00 7.93532626e+00 | 1.10192842e+01 6.19060822e+00 7.93532626e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TTF (Configuration in file "config-F-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 137.8899412041035 2^p V(r_1,...,r_N) = 137.88994120410345 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.89411539e+00 -2.37617950e+00 -1.55736577e+01 | 7.89411539e+00 -2.37617950e+00 -1.55736577e+01 1 -6.87471102e+00 4.49761316e+00 -1.47806331e+01 | -6.87471102e+00 4.49761316e+00 -1.47806331e+01 2 9.30402358e-01 1.92763179e+00 1.65631650e+01 | 9.30402358e-01 1.92763179e+00 1.65631650e+01 3 -1.94980673e+00 -4.04906545e+00 1.37911258e+01 | -1.94980673e+00 -4.04906545e+00 1.37911258e+01 4 7.89411539e+00 -2.37617950e+00 -1.55736577e+01 | 7.89411539e+00 -2.37617950e+00 -1.55736577e+01 5 -6.87471102e+00 4.49761316e+00 -1.47806331e+01 | -6.87471102e+00 4.49761316e+00 -1.47806331e+01 6 9.30402358e-01 1.92763179e+00 1.65631650e+01 | 9.30402358e-01 1.92763179e+00 1.65631650e+01 7 -1.94980673e+00 -4.04906545e+00 1.37911258e+01 | -1.94980673e+00 -4.04906545e+00 1.37911258e+01 8 7.89411539e+00 -2.37617950e+00 -1.55736577e+01 | 7.89411539e+00 -2.37617950e+00 -1.55736577e+01 9 -6.87471102e+00 4.49761316e+00 -1.47806331e+01 | -6.87471102e+00 4.49761316e+00 -1.47806331e+01 10 9.30402358e-01 1.92763179e+00 1.65631650e+01 | 9.30402358e-01 1.92763179e+00 1.65631650e+01 11 -1.94980673e+00 -4.04906545e+00 1.37911258e+01 | -1.94980673e+00 -4.04906545e+00 1.37911258e+01 12 7.89411539e+00 -2.37617950e+00 -1.55736577e+01 | 7.89411539e+00 -2.37617950e+00 -1.55736577e+01 13 -6.87471102e+00 4.49761316e+00 -1.47806331e+01 | -6.87471102e+00 4.49761316e+00 -1.47806331e+01 14 9.30402358e-01 1.92763179e+00 1.65631650e+01 | 9.30402358e-01 1.92763179e+00 1.65631650e+01 15 -1.94980673e+00 -4.04906545e+00 1.37911258e+01 | -1.94980673e+00 -4.04906545e+00 1.37911258e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TFT (Configuration in file "config-F-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 161.42052211389088 2^p V(r_1,...,r_N) = 161.4205221138907 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.36844817e+00 -1.97077455e+01 3.65747609e+00 | -4.36844817e+00 -1.97077455e+01 3.65747609e+00 1 3.47681628e+00 1.89044998e+01 2.17875937e+00 | 3.47681628e+00 1.89044998e+01 2.17875937e+00 2 3.31412118e+00 -1.91020594e+01 -3.17557832e+00 | 3.31412118e+00 -1.91020594e+01 -3.17557832e+00 3 -2.42248930e+00 1.99053051e+01 -2.66065714e+00 | -2.42248930e+00 1.99053051e+01 -2.66065714e+00 4 -4.36844817e+00 -1.97077455e+01 3.65747609e+00 | -4.36844817e+00 -1.97077455e+01 3.65747609e+00 5 3.47681628e+00 1.89044998e+01 2.17875937e+00 | 3.47681628e+00 1.89044998e+01 2.17875937e+00 6 3.31412118e+00 -1.91020594e+01 -3.17557832e+00 | 3.31412118e+00 -1.91020594e+01 -3.17557832e+00 7 -2.42248930e+00 1.99053051e+01 -2.66065714e+00 | -2.42248930e+00 1.99053051e+01 -2.66065714e+00 8 -4.36844817e+00 -1.97077455e+01 3.65747609e+00 | -4.36844817e+00 -1.97077455e+01 3.65747609e+00 9 3.47681628e+00 1.89044998e+01 2.17875937e+00 | 3.47681628e+00 1.89044998e+01 2.17875937e+00 10 3.31412118e+00 -1.91020594e+01 -3.17557832e+00 | 3.31412118e+00 -1.91020594e+01 -3.17557832e+00 11 -2.42248930e+00 1.99053051e+01 -2.66065714e+00 | -2.42248930e+00 1.99053051e+01 -2.66065714e+00 12 -4.36844817e+00 -1.97077455e+01 3.65747609e+00 | -4.36844817e+00 -1.97077455e+01 3.65747609e+00 13 3.47681628e+00 1.89044998e+01 2.17875937e+00 | 3.47681628e+00 1.89044998e+01 2.17875937e+00 14 3.31412118e+00 -1.91020594e+01 -3.17557832e+00 | 3.31412118e+00 -1.91020594e+01 -3.17557832e+00 15 -2.42248930e+00 1.99053051e+01 -2.66065714e+00 | -2.42248930e+00 1.99053051e+01 -2.66065714e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TFF (Configuration in file "config-F-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 75.23677828236195 2^p V(r_1,...,r_N) = 75.23677828236197 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.85147064e+00 -1.55267655e+01 -2.12964076e+01 | -7.85147064e+00 -1.55267655e+01 -2.12964076e+01 1 4.19516735e+00 1.74533954e+01 -1.48123135e+01 | 4.19516735e+00 1.74533954e+01 -1.48123135e+01 2 1.37575341e+01 -2.23850689e+01 1.68800604e+01 | 1.37575341e+01 -2.23850689e+01 1.68800604e+01 3 -1.01012308e+01 2.04584390e+01 1.92286607e+01 | -1.01012308e+01 2.04584390e+01 1.92286607e+01 4 -7.85147064e+00 -1.55267655e+01 -2.12964076e+01 | -7.85147064e+00 -1.55267655e+01 -2.12964076e+01 5 4.19516735e+00 1.74533954e+01 -1.48123135e+01 | 4.19516735e+00 1.74533954e+01 -1.48123135e+01 6 1.37575341e+01 -2.23850689e+01 1.68800604e+01 | 1.37575341e+01 -2.23850689e+01 1.68800604e+01 7 -1.01012308e+01 2.04584390e+01 1.92286607e+01 | -1.01012308e+01 2.04584390e+01 1.92286607e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = FTT (Configuration in file "config-F-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 159.02313390649195 2^p V(r_1,...,r_N) = 159.02313390649184 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.86708271e+01 7.73158670e+00 1.81495262e+00 | -1.86708271e+01 7.73158670e+00 1.81495262e+00 1 2.07856647e+01 -8.87879216e+00 -7.18909763e+00 | 2.07856647e+01 -8.87879216e+00 -7.18909763e+00 2 1.81433725e+01 1.12634853e+01 3.29712579e+00 | 1.81433725e+01 1.12634853e+01 3.29712579e+00 3 -2.02582101e+01 -1.01162798e+01 2.07701922e+00 | -2.02582101e+01 -1.01162798e+01 2.07701922e+00 4 -1.86708271e+01 7.73158670e+00 1.81495262e+00 | -1.86708271e+01 7.73158670e+00 1.81495262e+00 5 2.07856647e+01 -8.87879216e+00 -7.18909763e+00 | 2.07856647e+01 -8.87879216e+00 -7.18909763e+00 6 1.81433725e+01 1.12634853e+01 3.29712579e+00 | 1.81433725e+01 1.12634853e+01 3.29712579e+00 7 -2.02582101e+01 -1.01162798e+01 2.07701922e+00 | -2.02582101e+01 -1.01162798e+01 2.07701922e+00 8 -1.86708271e+01 7.73158670e+00 1.81495262e+00 | -1.86708271e+01 7.73158670e+00 1.81495262e+00 9 2.07856647e+01 -8.87879216e+00 -7.18909763e+00 | 2.07856647e+01 -8.87879216e+00 -7.18909763e+00 10 1.81433725e+01 1.12634853e+01 3.29712579e+00 | 1.81433725e+01 1.12634853e+01 3.29712579e+00 11 -2.02582101e+01 -1.01162798e+01 2.07701922e+00 | -2.02582101e+01 -1.01162798e+01 2.07701922e+00 12 -1.86708271e+01 7.73158670e+00 1.81495262e+00 | -1.86708271e+01 7.73158670e+00 1.81495262e+00 13 2.07856647e+01 -8.87879216e+00 -7.18909763e+00 | 2.07856647e+01 -8.87879216e+00 -7.18909763e+00 14 1.81433725e+01 1.12634853e+01 3.29712579e+00 | 1.81433725e+01 1.12634853e+01 3.29712579e+00 15 -2.02582101e+01 -1.01162798e+01 2.07701922e+00 | -2.02582101e+01 -1.01162798e+01 2.07701922e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = FTF (Configuration in file "config-F-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 83.58169964094316 2^p V(r_1,...,r_N) = 83.58169964094314 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.17890899e+01 3.69608817e+00 -1.92505270e+01 | -2.17890899e+01 3.69608817e+00 -1.92505270e+01 1 1.69611877e+01 -3.87378050e+00 -2.04428556e+01 | 1.69611877e+01 -3.87378050e+00 -2.04428556e+01 2 2.37860260e+01 6.76921863e+00 1.91486028e+01 | 2.37860260e+01 6.76921863e+00 1.91486028e+01 3 -1.89581239e+01 -6.59152631e+00 2.05447798e+01 | -1.89581239e+01 -6.59152631e+00 2.05447798e+01 4 -2.17890899e+01 3.69608817e+00 -1.92505270e+01 | -2.17890899e+01 3.69608817e+00 -1.92505270e+01 5 1.69611877e+01 -3.87378050e+00 -2.04428556e+01 | 1.69611877e+01 -3.87378050e+00 -2.04428556e+01 6 2.37860260e+01 6.76921863e+00 1.91486028e+01 | 2.37860260e+01 6.76921863e+00 1.91486028e+01 7 -1.89581239e+01 -6.59152631e+00 2.05447798e+01 | -1.89581239e+01 -6.59152631e+00 2.05447798e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = FFT (Configuration in file "config-F-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 48.10558544842308 2^p V(r_1,...,r_N) = 48.10558544842308 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.47103270e+01 -1.09380225e+01 -7.64949674e-01 | -1.47103270e+01 -1.09380225e+01 -7.64949674e-01 1 1.34285417e+01 1.45881088e+01 -4.09902299e+00 | 1.34285417e+01 1.45881088e+01 -4.09902299e+00 2 9.72531426e+00 -1.49901721e+01 5.53129227e+00 | 9.72531426e+00 -1.49901721e+01 5.53129227e+00 3 -8.44352890e+00 1.13400857e+01 -6.67319608e-01 | -8.44352890e+00 1.13400857e+01 -6.67319608e-01 4 -1.47103270e+01 -1.09380225e+01 -7.64949674e-01 | -1.47103270e+01 -1.09380225e+01 -7.64949674e-01 5 1.34285417e+01 1.45881088e+01 -4.09902299e+00 | 1.34285417e+01 1.45881088e+01 -4.09902299e+00 6 9.72531426e+00 -1.49901721e+01 5.53129227e+00 | 9.72531426e+00 -1.49901721e+01 5.53129227e+00 7 -8.44352890e+00 1.13400857e+01 -6.67319608e-01 | -8.44352890e+00 1.13400857e+01 -6.67319608e-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=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)) = 10542.910535581728 2^p V(r_1,...,r_N) = 10542.910535581746 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.34764618e+01 -2.59272616e+00 2.40437188e+01 | 7.34764618e+01 -2.59272616e+00 2.40437188e+01 1 -9.14284057e+01 1.04505875e+02 -1.00600287e+02 | -9.14284057e+01 1.04505875e+02 -1.00600287e+02 2 -6.69831909e+01 -6.47662340e+01 8.90052791e+01 | -6.69831909e+01 -6.47662340e+01 8.90052791e+01 3 8.49351349e+01 -3.71469148e+01 -1.24487112e+01 | 8.49351349e+01 -3.71469148e+01 -1.24487112e+01 4 7.34764618e+01 -2.59272616e+00 2.40437188e+01 | 7.34764618e+01 -2.59272616e+00 2.40437188e+01 5 -9.14284057e+01 1.04505875e+02 -1.00600287e+02 | -9.14284057e+01 1.04505875e+02 -1.00600287e+02 6 -6.69831909e+01 -6.47662340e+01 8.90052791e+01 | -6.69831909e+01 -6.47662340e+01 8.90052791e+01 7 8.49351349e+01 -3.71469148e+01 -1.24487112e+01 | 8.49351349e+01 -3.71469148e+01 -1.24487112e+01 8 7.34764618e+01 -2.59272616e+00 2.40437188e+01 | 7.34764618e+01 -2.59272616e+00 2.40437188e+01 9 -9.14284057e+01 1.04505875e+02 -1.00600287e+02 | -9.14284057e+01 1.04505875e+02 -1.00600287e+02 10 -6.69831909e+01 -6.47662340e+01 8.90052791e+01 | -6.69831909e+01 -6.47662340e+01 8.90052791e+01 11 8.49351349e+01 -3.71469148e+01 -1.24487112e+01 | 8.49351349e+01 -3.71469148e+01 -1.24487112e+01 12 7.34764618e+01 -2.59272616e+00 2.40437188e+01 | 7.34764618e+01 -2.59272616e+00 2.40437188e+01 13 -9.14284057e+01 1.04505875e+02 -1.00600287e+02 | -9.14284057e+01 1.04505875e+02 -1.00600287e+02 14 -6.69831909e+01 -6.47662340e+01 8.90052791e+01 | -6.69831909e+01 -6.47662340e+01 8.90052791e+01 15 8.49351349e+01 -3.71469148e+01 -1.24487112e+01 | 8.49351349e+01 -3.71469148e+01 -1.24487112e+01 16 7.34764618e+01 -2.59272616e+00 2.40437188e+01 | 7.34764618e+01 -2.59272616e+00 2.40437188e+01 17 -9.14284057e+01 1.04505875e+02 -1.00600287e+02 | -9.14284057e+01 1.04505875e+02 -1.00600287e+02 18 -6.69831909e+01 -6.47662340e+01 8.90052791e+01 | -6.69831909e+01 -6.47662340e+01 8.90052791e+01 19 8.49351349e+01 -3.71469148e+01 -1.24487112e+01 | 8.49351349e+01 -3.71469148e+01 -1.24487112e+01 20 7.34764618e+01 -2.59272616e+00 2.40437188e+01 | 7.34764618e+01 -2.59272616e+00 2.40437188e+01 21 -9.14284057e+01 1.04505875e+02 -1.00600287e+02 | -9.14284057e+01 1.04505875e+02 -1.00600287e+02 22 -6.69831909e+01 -6.47662340e+01 8.90052791e+01 | -6.69831909e+01 -6.47662340e+01 8.90052791e+01 23 8.49351349e+01 -3.71469148e+01 -1.24487112e+01 | 8.49351349e+01 -3.71469148e+01 -1.24487112e+01 24 7.34764618e+01 -2.59272616e+00 2.40437188e+01 | 7.34764618e+01 -2.59272616e+00 2.40437188e+01 25 -9.14284057e+01 1.04505875e+02 -1.00600287e+02 | -9.14284057e+01 1.04505875e+02 -1.00600287e+02 26 -6.69831909e+01 -6.47662340e+01 8.90052791e+01 | -6.69831909e+01 -6.47662340e+01 8.90052791e+01 27 8.49351349e+01 -3.71469148e+01 -1.24487112e+01 | 8.49351349e+01 -3.71469148e+01 -1.24487112e+01 28 7.34764618e+01 -2.59272616e+00 2.40437188e+01 | 7.34764618e+01 -2.59272616e+00 2.40437188e+01 29 -9.14284057e+01 1.04505875e+02 -1.00600287e+02 | -9.14284057e+01 1.04505875e+02 -1.00600287e+02 30 -6.69831909e+01 -6.47662340e+01 8.90052791e+01 | -6.69831909e+01 -6.47662340e+01 8.90052791e+01 31 8.49351349e+01 -3.71469148e+01 -1.24487112e+01 | 8.49351349e+01 -3.71469148e+01 -1.24487112e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = TTF (Configuration in file "config-I-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3558.546633720922 2^p V(r_1,...,r_N) = 3558.546633720934 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.39144228e+01 2.09836428e+01 -2.37120013e+02 | -1.39144228e+01 2.09836428e+01 -2.37120013e+02 1 -1.15928563e+01 2.37909888e+01 -3.32791117e+02 | -1.15928563e+01 2.37909888e+01 -3.32791117e+02 2 -1.12587074e+02 -1.49897349e+02 2.95484612e+02 | -1.12587074e+02 -1.49897349e+02 2.95484612e+02 3 1.38094354e+02 1.05122717e+02 2.74426518e+02 | 1.38094354e+02 1.05122717e+02 2.74426518e+02 4 -1.39144228e+01 2.09836428e+01 -2.37120013e+02 | -1.39144228e+01 2.09836428e+01 -2.37120013e+02 5 -1.15928563e+01 2.37909888e+01 -3.32791117e+02 | -1.15928563e+01 2.37909888e+01 -3.32791117e+02 6 -1.12587074e+02 -1.49897349e+02 2.95484612e+02 | -1.12587074e+02 -1.49897349e+02 2.95484612e+02 7 1.38094354e+02 1.05122717e+02 2.74426518e+02 | 1.38094354e+02 1.05122717e+02 2.74426518e+02 8 -1.39144228e+01 2.09836428e+01 -2.37120013e+02 | -1.39144228e+01 2.09836428e+01 -2.37120013e+02 9 -1.15928563e+01 2.37909888e+01 -3.32791117e+02 | -1.15928563e+01 2.37909888e+01 -3.32791117e+02 10 -1.12587074e+02 -1.49897349e+02 2.95484612e+02 | -1.12587074e+02 -1.49897349e+02 2.95484612e+02 11 1.38094354e+02 1.05122717e+02 2.74426518e+02 | 1.38094354e+02 1.05122717e+02 2.74426518e+02 12 -1.39144228e+01 2.09836428e+01 -2.37120013e+02 | -1.39144228e+01 2.09836428e+01 -2.37120013e+02 13 -1.15928563e+01 2.37909888e+01 -3.32791117e+02 | -1.15928563e+01 2.37909888e+01 -3.32791117e+02 14 -1.12587074e+02 -1.49897349e+02 2.95484612e+02 | -1.12587074e+02 -1.49897349e+02 2.95484612e+02 15 1.38094354e+02 1.05122717e+02 2.74426518e+02 | 1.38094354e+02 1.05122717e+02 2.74426518e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = TFT (Configuration in file "config-I-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3657.619402775583 2^p V(r_1,...,r_N) = 3657.6194027755932 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.54637478e+01 -2.84884715e+02 -2.98709401e+01 | -5.54637478e+01 -2.84884715e+02 -2.98709401e+01 1 5.75901834e+01 3.14561301e+02 4.33317577e+01 | 5.75901834e+01 3.14561301e+02 4.33317577e+01 2 8.59276262e+01 -3.12612119e+02 6.02509928e+00 | 8.59276262e+01 -3.12612119e+02 6.02509928e+00 3 -8.80540618e+01 2.82935533e+02 -1.94859168e+01 | -8.80540618e+01 2.82935533e+02 -1.94859168e+01 4 -5.54637478e+01 -2.84884715e+02 -2.98709401e+01 | -5.54637478e+01 -2.84884715e+02 -2.98709401e+01 5 5.75901834e+01 3.14561301e+02 4.33317577e+01 | 5.75901834e+01 3.14561301e+02 4.33317577e+01 6 8.59276262e+01 -3.12612119e+02 6.02509928e+00 | 8.59276262e+01 -3.12612119e+02 6.02509928e+00 7 -8.80540618e+01 2.82935533e+02 -1.94859168e+01 | -8.80540618e+01 2.82935533e+02 -1.94859168e+01 8 -5.54637478e+01 -2.84884715e+02 -2.98709401e+01 | -5.54637478e+01 -2.84884715e+02 -2.98709401e+01 9 5.75901834e+01 3.14561301e+02 4.33317577e+01 | 5.75901834e+01 3.14561301e+02 4.33317577e+01 10 8.59276262e+01 -3.12612119e+02 6.02509928e+00 | 8.59276262e+01 -3.12612119e+02 6.02509928e+00 11 -8.80540618e+01 2.82935533e+02 -1.94859168e+01 | -8.80540618e+01 2.82935533e+02 -1.94859168e+01 12 -5.54637478e+01 -2.84884715e+02 -2.98709401e+01 | -5.54637478e+01 -2.84884715e+02 -2.98709401e+01 13 5.75901834e+01 3.14561301e+02 4.33317577e+01 | 5.75901834e+01 3.14561301e+02 4.33317577e+01 14 8.59276262e+01 -3.12612119e+02 6.02509928e+00 | 8.59276262e+01 -3.12612119e+02 6.02509928e+00 15 -8.80540618e+01 2.82935533e+02 -1.94859168e+01 | -8.80540618e+01 2.82935533e+02 -1.94859168e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = TFF (Configuration in file "config-I-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1477.226370791523 2^p V(r_1,...,r_N) = 1477.2263707915229 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.38419022e+01 -2.81933546e+02 -2.54884534e+02 | 3.38419022e+01 -2.81933546e+02 -2.54884534e+02 1 -2.26054953e+01 2.75301877e+02 -2.64874387e+02 | -2.26054953e+01 2.75301877e+02 -2.64874387e+02 2 8.05893542e+01 -3.06333206e+02 2.64861662e+02 | 8.05893542e+01 -3.06333206e+02 2.64861662e+02 3 -9.18257611e+01 3.12964876e+02 2.54897259e+02 | -9.18257611e+01 3.12964876e+02 2.54897259e+02 4 3.38419022e+01 -2.81933546e+02 -2.54884534e+02 | 3.38419022e+01 -2.81933546e+02 -2.54884534e+02 5 -2.26054953e+01 2.75301877e+02 -2.64874387e+02 | -2.26054953e+01 2.75301877e+02 -2.64874387e+02 6 8.05893542e+01 -3.06333206e+02 2.64861662e+02 | 8.05893542e+01 -3.06333206e+02 2.64861662e+02 7 -9.18257611e+01 3.12964876e+02 2.54897259e+02 | -9.18257611e+01 3.12964876e+02 2.54897259e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = FTT (Configuration in file "config-I-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3317.3881231040214 2^p V(r_1,...,r_N) = 3317.3881231040255 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.92832650e+02 -5.89880524e+01 6.44025340e+01 | -2.92832650e+02 -5.89880524e+01 6.44025340e+01 1 2.63006646e+02 8.72579061e+01 4.66308473e+00 | 2.63006646e+02 8.72579061e+01 4.66308473e+00 2 2.91386016e+02 -8.19453570e+01 -5.41587059e+01 | 2.91386016e+02 -8.19453570e+01 -5.41587059e+01 3 -2.61560012e+02 5.36755034e+01 -1.49069129e+01 | -2.61560012e+02 5.36755034e+01 -1.49069129e+01 4 -2.92832650e+02 -5.89880524e+01 6.44025340e+01 | -2.92832650e+02 -5.89880524e+01 6.44025340e+01 5 2.63006646e+02 8.72579061e+01 4.66308473e+00 | 2.63006646e+02 8.72579061e+01 4.66308473e+00 6 2.91386016e+02 -8.19453570e+01 -5.41587059e+01 | 2.91386016e+02 -8.19453570e+01 -5.41587059e+01 7 -2.61560012e+02 5.36755034e+01 -1.49069129e+01 | -2.61560012e+02 5.36755034e+01 -1.49069129e+01 8 -2.92832650e+02 -5.89880524e+01 6.44025340e+01 | -2.92832650e+02 -5.89880524e+01 6.44025340e+01 9 2.63006646e+02 8.72579061e+01 4.66308473e+00 | 2.63006646e+02 8.72579061e+01 4.66308473e+00 10 2.91386016e+02 -8.19453570e+01 -5.41587059e+01 | 2.91386016e+02 -8.19453570e+01 -5.41587059e+01 11 -2.61560012e+02 5.36755034e+01 -1.49069129e+01 | -2.61560012e+02 5.36755034e+01 -1.49069129e+01 12 -2.92832650e+02 -5.89880524e+01 6.44025340e+01 | -2.92832650e+02 -5.89880524e+01 6.44025340e+01 13 2.63006646e+02 8.72579061e+01 4.66308473e+00 | 2.63006646e+02 8.72579061e+01 4.66308473e+00 14 2.91386016e+02 -8.19453570e+01 -5.41587059e+01 | 2.91386016e+02 -8.19453570e+01 -5.41587059e+01 15 -2.61560012e+02 5.36755034e+01 -1.49069129e+01 | -2.61560012e+02 5.36755034e+01 -1.49069129e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = FTF (Configuration in file "config-I-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1465.9608489270438 2^p V(r_1,...,r_N) = 1465.9608489270438 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.30992202e+02 -7.77375930e+01 -2.82884824e+02 | -2.30992202e+02 -7.77375930e+01 -2.82884824e+02 1 3.08904375e+02 1.21906752e+02 -2.80708209e+02 | 3.08904375e+02 1.21906752e+02 -2.80708209e+02 2 2.40578072e+02 -1.17982977e+02 3.09623741e+02 | 2.40578072e+02 -1.17982977e+02 3.09623741e+02 3 -3.18490244e+02 7.38138175e+01 2.53969293e+02 | -3.18490244e+02 7.38138175e+01 2.53969293e+02 4 -2.30992202e+02 -7.77375930e+01 -2.82884824e+02 | -2.30992202e+02 -7.77375930e+01 -2.82884824e+02 5 3.08904375e+02 1.21906752e+02 -2.80708209e+02 | 3.08904375e+02 1.21906752e+02 -2.80708209e+02 6 2.40578072e+02 -1.17982977e+02 3.09623741e+02 | 2.40578072e+02 -1.17982977e+02 3.09623741e+02 7 -3.18490244e+02 7.38138175e+01 2.53969293e+02 | -3.18490244e+02 7.38138175e+01 2.53969293e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = FFT (Configuration in file "config-I-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1388.7115840298536 2^p V(r_1,...,r_N) = 1388.7115840298538 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.79772306e+02 -2.59377929e+02 1.44151776e+02 | -2.79772306e+02 -2.59377929e+02 1.44151776e+02 1 2.82815686e+02 2.27351572e+02 1.31579975e+02 | 2.82815686e+02 2.27351572e+02 1.31579975e+02 2 2.26181990e+02 -2.94694351e+02 -1.70662427e+02 | 2.26181990e+02 -2.94694351e+02 -1.70662427e+02 3 -2.29225370e+02 3.26720709e+02 -1.05069324e+02 | -2.29225370e+02 3.26720709e+02 -1.05069324e+02 4 -2.79772306e+02 -2.59377929e+02 1.44151776e+02 | -2.79772306e+02 -2.59377929e+02 1.44151776e+02 5 2.82815686e+02 2.27351572e+02 1.31579975e+02 | 2.82815686e+02 2.27351572e+02 1.31579975e+02 6 2.26181990e+02 -2.94694351e+02 -1.70662427e+02 | 2.26181990e+02 -2.94694351e+02 -1.70662427e+02 7 -2.29225370e+02 3.26720709e+02 -1.05069324e+02 | -2.29225370e+02 3.26720709e+02 -1.05069324e+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=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)) = 4379.124308446418 2^p V(r_1,...,r_N) = 4379.124308446422 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.02871323e+01 1.23794106e+01 3.50188807e+01 | 3.02871323e+01 1.23794106e+01 3.50188807e+01 1 -8.31162409e+00 -5.39914800e+01 1.14827155e+00 | -8.31162409e+00 -5.39914800e+01 1.14827155e+00 2 -2.24621526e+01 5.36116855e+01 -4.74710659e+01 | -2.24621526e+01 5.36116855e+01 -4.74710659e+01 3 4.86644429e-01 -1.19996161e+01 1.13039136e+01 | 4.86644429e-01 -1.19996161e+01 1.13039136e+01 4 3.02871323e+01 1.23794106e+01 3.50188807e+01 | 3.02871323e+01 1.23794106e+01 3.50188807e+01 5 -8.31162409e+00 -5.39914800e+01 1.14827155e+00 | -8.31162409e+00 -5.39914800e+01 1.14827155e+00 6 -2.24621526e+01 5.36116855e+01 -4.74710659e+01 | -2.24621526e+01 5.36116855e+01 -4.74710659e+01 7 4.86644429e-01 -1.19996161e+01 1.13039136e+01 | 4.86644429e-01 -1.19996161e+01 1.13039136e+01 8 3.02871323e+01 1.23794106e+01 3.50188807e+01 | 3.02871323e+01 1.23794106e+01 3.50188807e+01 9 -8.31162409e+00 -5.39914800e+01 1.14827155e+00 | -8.31162409e+00 -5.39914800e+01 1.14827155e+00 10 -2.24621526e+01 5.36116855e+01 -4.74710659e+01 | -2.24621526e+01 5.36116855e+01 -4.74710659e+01 11 4.86644429e-01 -1.19996161e+01 1.13039136e+01 | 4.86644429e-01 -1.19996161e+01 1.13039136e+01 12 3.02871323e+01 1.23794106e+01 3.50188807e+01 | 3.02871323e+01 1.23794106e+01 3.50188807e+01 13 -8.31162409e+00 -5.39914800e+01 1.14827155e+00 | -8.31162409e+00 -5.39914800e+01 1.14827155e+00 14 -2.24621526e+01 5.36116855e+01 -4.74710659e+01 | -2.24621526e+01 5.36116855e+01 -4.74710659e+01 15 4.86644429e-01 -1.19996161e+01 1.13039136e+01 | 4.86644429e-01 -1.19996161e+01 1.13039136e+01 16 3.02871323e+01 1.23794106e+01 3.50188807e+01 | 3.02871323e+01 1.23794106e+01 3.50188807e+01 17 -8.31162409e+00 -5.39914800e+01 1.14827155e+00 | -8.31162409e+00 -5.39914800e+01 1.14827155e+00 18 -2.24621526e+01 5.36116855e+01 -4.74710659e+01 | -2.24621526e+01 5.36116855e+01 -4.74710659e+01 19 4.86644429e-01 -1.19996161e+01 1.13039136e+01 | 4.86644429e-01 -1.19996161e+01 1.13039136e+01 20 3.02871323e+01 1.23794106e+01 3.50188807e+01 | 3.02871323e+01 1.23794106e+01 3.50188807e+01 21 -8.31162409e+00 -5.39914800e+01 1.14827155e+00 | -8.31162409e+00 -5.39914800e+01 1.14827155e+00 22 -2.24621526e+01 5.36116855e+01 -4.74710659e+01 | -2.24621526e+01 5.36116855e+01 -4.74710659e+01 23 4.86644429e-01 -1.19996161e+01 1.13039136e+01 | 4.86644429e-01 -1.19996161e+01 1.13039136e+01 24 3.02871323e+01 1.23794106e+01 3.50188807e+01 | 3.02871323e+01 1.23794106e+01 3.50188807e+01 25 -8.31162409e+00 -5.39914800e+01 1.14827155e+00 | -8.31162409e+00 -5.39914800e+01 1.14827155e+00 26 -2.24621526e+01 5.36116855e+01 -4.74710659e+01 | -2.24621526e+01 5.36116855e+01 -4.74710659e+01 27 4.86644429e-01 -1.19996161e+01 1.13039136e+01 | 4.86644429e-01 -1.19996161e+01 1.13039136e+01 28 3.02871323e+01 1.23794106e+01 3.50188807e+01 | 3.02871323e+01 1.23794106e+01 3.50188807e+01 29 -8.31162409e+00 -5.39914800e+01 1.14827155e+00 | -8.31162409e+00 -5.39914800e+01 1.14827155e+00 30 -2.24621526e+01 5.36116855e+01 -4.74710659e+01 | -2.24621526e+01 5.36116855e+01 -4.74710659e+01 31 4.86644429e-01 -1.19996161e+01 1.13039136e+01 | 4.86644429e-01 -1.19996161e+01 1.13039136e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = TTF (Configuration in file "config-K-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1959.526102364411 2^p V(r_1,...,r_N) = 1959.5261023644132 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.92273915e+01 1.05011039e+02 -1.63106711e+02 | 3.92273915e+01 1.05011039e+02 -1.63106711e+02 1 -4.59934387e+01 -7.73258873e+01 -1.78000241e+02 | -4.59934387e+01 -7.73258873e+01 -1.78000241e+02 2 4.38862080e+01 5.63712117e+01 1.68360799e+02 | 4.38862080e+01 5.63712117e+01 1.68360799e+02 3 -3.71201609e+01 -8.40563629e+01 1.72746153e+02 | -3.71201609e+01 -8.40563629e+01 1.72746153e+02 4 3.92273915e+01 1.05011039e+02 -1.63106711e+02 | 3.92273915e+01 1.05011039e+02 -1.63106711e+02 5 -4.59934387e+01 -7.73258873e+01 -1.78000241e+02 | -4.59934387e+01 -7.73258873e+01 -1.78000241e+02 6 4.38862080e+01 5.63712117e+01 1.68360799e+02 | 4.38862080e+01 5.63712117e+01 1.68360799e+02 7 -3.71201609e+01 -8.40563629e+01 1.72746153e+02 | -3.71201609e+01 -8.40563629e+01 1.72746153e+02 8 3.92273915e+01 1.05011039e+02 -1.63106711e+02 | 3.92273915e+01 1.05011039e+02 -1.63106711e+02 9 -4.59934387e+01 -7.73258873e+01 -1.78000241e+02 | -4.59934387e+01 -7.73258873e+01 -1.78000241e+02 10 4.38862080e+01 5.63712117e+01 1.68360799e+02 | 4.38862080e+01 5.63712117e+01 1.68360799e+02 11 -3.71201609e+01 -8.40563629e+01 1.72746153e+02 | -3.71201609e+01 -8.40563629e+01 1.72746153e+02 12 3.92273915e+01 1.05011039e+02 -1.63106711e+02 | 3.92273915e+01 1.05011039e+02 -1.63106711e+02 13 -4.59934387e+01 -7.73258873e+01 -1.78000241e+02 | -4.59934387e+01 -7.73258873e+01 -1.78000241e+02 14 4.38862080e+01 5.63712117e+01 1.68360799e+02 | 4.38862080e+01 5.63712117e+01 1.68360799e+02 15 -3.71201609e+01 -8.40563629e+01 1.72746153e+02 | -3.71201609e+01 -8.40563629e+01 1.72746153e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = TFT (Configuration in file "config-K-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1420.4773078374767 2^p V(r_1,...,r_N) = 1420.477307837479 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.15963874e+01 -1.26074366e+02 3.97341813e+01 | 4.15963874e+01 -1.26074366e+02 3.97341813e+01 1 -2.99732676e+01 1.46284563e+02 4.02383315e+01 | -2.99732676e+01 1.46284563e+02 4.02383315e+01 2 -3.43540158e+01 -1.51079317e+02 -6.30678338e+01 | -3.43540158e+01 -1.51079317e+02 -6.30678338e+01 3 2.27308960e+01 1.30869121e+02 -1.69046789e+01 | 2.27308960e+01 1.30869121e+02 -1.69046789e+01 4 4.15963874e+01 -1.26074366e+02 3.97341813e+01 | 4.15963874e+01 -1.26074366e+02 3.97341813e+01 5 -2.99732676e+01 1.46284563e+02 4.02383315e+01 | -2.99732676e+01 1.46284563e+02 4.02383315e+01 6 -3.43540158e+01 -1.51079317e+02 -6.30678338e+01 | -3.43540158e+01 -1.51079317e+02 -6.30678338e+01 7 2.27308960e+01 1.30869121e+02 -1.69046789e+01 | 2.27308960e+01 1.30869121e+02 -1.69046789e+01 8 4.15963874e+01 -1.26074366e+02 3.97341813e+01 | 4.15963874e+01 -1.26074366e+02 3.97341813e+01 9 -2.99732676e+01 1.46284563e+02 4.02383315e+01 | -2.99732676e+01 1.46284563e+02 4.02383315e+01 10 -3.43540158e+01 -1.51079317e+02 -6.30678338e+01 | -3.43540158e+01 -1.51079317e+02 -6.30678338e+01 11 2.27308960e+01 1.30869121e+02 -1.69046789e+01 | 2.27308960e+01 1.30869121e+02 -1.69046789e+01 12 4.15963874e+01 -1.26074366e+02 3.97341813e+01 | 4.15963874e+01 -1.26074366e+02 3.97341813e+01 13 -2.99732676e+01 1.46284563e+02 4.02383315e+01 | -2.99732676e+01 1.46284563e+02 4.02383315e+01 14 -3.43540158e+01 -1.51079317e+02 -6.30678338e+01 | -3.43540158e+01 -1.51079317e+02 -6.30678338e+01 15 2.27308960e+01 1.30869121e+02 -1.69046789e+01 | 2.27308960e+01 1.30869121e+02 -1.69046789e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = TFF (Configuration in file "config-K-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 510.5336892584688 2^p V(r_1,...,r_N) = 510.5336892584688 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.56135951e+01 -1.13424873e+02 -1.01058013e+02 | 1.56135951e+01 -1.13424873e+02 -1.01058013e+02 1 -1.40749875e+01 1.21641367e+02 -1.16737439e+02 | -1.40749875e+01 1.21641367e+02 -1.16737439e+02 2 2.22403207e+01 -1.23332602e+02 1.16805727e+02 | 2.22403207e+01 -1.23332602e+02 1.16805727e+02 3 -2.37789283e+01 1.15116107e+02 1.00989724e+02 | -2.37789283e+01 1.15116107e+02 1.00989724e+02 4 1.56135951e+01 -1.13424873e+02 -1.01058013e+02 | 1.56135951e+01 -1.13424873e+02 -1.01058013e+02 5 -1.40749875e+01 1.21641367e+02 -1.16737439e+02 | -1.40749875e+01 1.21641367e+02 -1.16737439e+02 6 2.22403207e+01 -1.23332602e+02 1.16805727e+02 | 2.22403207e+01 -1.23332602e+02 1.16805727e+02 7 -2.37789283e+01 1.15116107e+02 1.00989724e+02 | -2.37789283e+01 1.15116107e+02 1.00989724e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = FTT (Configuration in file "config-K-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1570.703025383583 2^p V(r_1,...,r_N) = 1570.7030253835842 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.35288512e+02 -9.63302925e+01 7.63992074e+01 | -1.35288512e+02 -9.63302925e+01 7.63992074e+01 1 1.05767729e+02 1.88945712e+01 -4.23507741e+01 | 1.05767729e+02 1.88945712e+01 -4.23507741e+01 2 1.51298961e+02 -1.73642242e+01 4.11368851e+01 | 1.51298961e+02 -1.73642242e+01 4.11368851e+01 3 -1.21778178e+02 9.47999454e+01 -7.51853184e+01 | -1.21778178e+02 9.47999454e+01 -7.51853184e+01 4 -1.35288512e+02 -9.63302925e+01 7.63992074e+01 | -1.35288512e+02 -9.63302925e+01 7.63992074e+01 5 1.05767729e+02 1.88945712e+01 -4.23507741e+01 | 1.05767729e+02 1.88945712e+01 -4.23507741e+01 6 1.51298961e+02 -1.73642242e+01 4.11368851e+01 | 1.51298961e+02 -1.73642242e+01 4.11368851e+01 7 -1.21778178e+02 9.47999454e+01 -7.51853184e+01 | -1.21778178e+02 9.47999454e+01 -7.51853184e+01 8 -1.35288512e+02 -9.63302925e+01 7.63992074e+01 | -1.35288512e+02 -9.63302925e+01 7.63992074e+01 9 1.05767729e+02 1.88945712e+01 -4.23507741e+01 | 1.05767729e+02 1.88945712e+01 -4.23507741e+01 10 1.51298961e+02 -1.73642242e+01 4.11368851e+01 | 1.51298961e+02 -1.73642242e+01 4.11368851e+01 11 -1.21778178e+02 9.47999454e+01 -7.51853184e+01 | -1.21778178e+02 9.47999454e+01 -7.51853184e+01 12 -1.35288512e+02 -9.63302925e+01 7.63992074e+01 | -1.35288512e+02 -9.63302925e+01 7.63992074e+01 13 1.05767729e+02 1.88945712e+01 -4.23507741e+01 | 1.05767729e+02 1.88945712e+01 -4.23507741e+01 14 1.51298961e+02 -1.73642242e+01 4.11368851e+01 | 1.51298961e+02 -1.73642242e+01 4.11368851e+01 15 -1.21778178e+02 9.47999454e+01 -7.51853184e+01 | -1.21778178e+02 9.47999454e+01 -7.51853184e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = FTF (Configuration in file "config-K-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 503.46381940730936 2^p V(r_1,...,r_N) = 503.4638194073092 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.48814243e+01 3.47524299e+01 -1.06712739e+02 | -9.48814243e+01 3.47524299e+01 -1.06712739e+02 1 1.07252506e+02 -4.87218914e+01 -1.34298329e+02 | 1.07252506e+02 -4.87218914e+01 -1.34298329e+02 2 9.21559519e+01 4.86529412e+01 1.19736363e+02 | 9.21559519e+01 4.86529412e+01 1.19736363e+02 3 -1.04527034e+02 -3.46834797e+01 1.21274705e+02 | -1.04527034e+02 -3.46834797e+01 1.21274705e+02 4 -9.48814243e+01 3.47524299e+01 -1.06712739e+02 | -9.48814243e+01 3.47524299e+01 -1.06712739e+02 5 1.07252506e+02 -4.87218914e+01 -1.34298329e+02 | 1.07252506e+02 -4.87218914e+01 -1.34298329e+02 6 9.21559519e+01 4.86529412e+01 1.19736363e+02 | 9.21559519e+01 4.86529412e+01 1.19736363e+02 7 -1.04527034e+02 -3.46834797e+01 1.21274705e+02 | -1.04527034e+02 -3.46834797e+01 1.21274705e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = FFT (Configuration in file "config-K-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 613.1718432523164 2^p V(r_1,...,r_N) = 613.171843252317 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.38951049e+02 -1.35656519e+02 3.30733875e+01 | -1.38951049e+02 -1.35656519e+02 3.30733875e+01 1 1.06833747e+02 1.74380812e+02 8.68485274e+01 | 1.06833747e+02 1.74380812e+02 8.68485274e+01 2 1.38553656e+02 -1.53139188e+02 -9.98034993e+01 | 1.38553656e+02 -1.53139188e+02 -9.98034993e+01 3 -1.06436354e+02 1.14414895e+02 -2.01184156e+01 | -1.06436354e+02 1.14414895e+02 -2.01184156e+01 4 -1.38951049e+02 -1.35656519e+02 3.30733875e+01 | -1.38951049e+02 -1.35656519e+02 3.30733875e+01 5 1.06833747e+02 1.74380812e+02 8.68485274e+01 | 1.06833747e+02 1.74380812e+02 8.68485274e+01 6 1.38553656e+02 -1.53139188e+02 -9.98034993e+01 | 1.38553656e+02 -1.53139188e+02 -9.98034993e+01 7 -1.06436354e+02 1.14414895e+02 -2.01184156e+01 | -1.06436354e+02 1.14414895e+02 -2.01184156e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TTT (Configuration in file "config-Li-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 433.7789609322007 2^p V(r_1,...,r_N) = 433.77896093219937 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.68417974e+00 -5.74115191e+00 7.98756111e+00 | -6.68417974e+00 -5.74115191e+00 7.98756111e+00 1 8.29630382e+00 1.72290361e+00 4.93490551e+00 | 8.29630382e+00 1.72290361e+00 4.93490551e+00 2 9.84177620e+00 -7.89365390e+00 -2.52162662e+00 | 9.84177620e+00 -7.89365390e+00 -2.52162662e+00 3 -1.14539003e+01 1.19119022e+01 -1.04008400e+01 | -1.14539003e+01 1.19119022e+01 -1.04008400e+01 4 -6.68417974e+00 -5.74115191e+00 7.98756111e+00 | -6.68417974e+00 -5.74115191e+00 7.98756111e+00 5 8.29630382e+00 1.72290361e+00 4.93490551e+00 | 8.29630382e+00 1.72290361e+00 4.93490551e+00 6 9.84177620e+00 -7.89365390e+00 -2.52162662e+00 | 9.84177620e+00 -7.89365390e+00 -2.52162662e+00 7 -1.14539003e+01 1.19119022e+01 -1.04008400e+01 | -1.14539003e+01 1.19119022e+01 -1.04008400e+01 8 -6.68417974e+00 -5.74115191e+00 7.98756111e+00 | -6.68417974e+00 -5.74115191e+00 7.98756111e+00 9 8.29630382e+00 1.72290361e+00 4.93490551e+00 | 8.29630382e+00 1.72290361e+00 4.93490551e+00 10 9.84177620e+00 -7.89365390e+00 -2.52162662e+00 | 9.84177620e+00 -7.89365390e+00 -2.52162662e+00 11 -1.14539003e+01 1.19119022e+01 -1.04008400e+01 | -1.14539003e+01 1.19119022e+01 -1.04008400e+01 12 -6.68417974e+00 -5.74115191e+00 7.98756111e+00 | -6.68417974e+00 -5.74115191e+00 7.98756111e+00 13 8.29630382e+00 1.72290361e+00 4.93490551e+00 | 8.29630382e+00 1.72290361e+00 4.93490551e+00 14 9.84177620e+00 -7.89365390e+00 -2.52162662e+00 | 9.84177620e+00 -7.89365390e+00 -2.52162662e+00 15 -1.14539003e+01 1.19119022e+01 -1.04008400e+01 | -1.14539003e+01 1.19119022e+01 -1.04008400e+01 16 -6.68417974e+00 -5.74115191e+00 7.98756111e+00 | -6.68417974e+00 -5.74115191e+00 7.98756111e+00 17 8.29630382e+00 1.72290361e+00 4.93490551e+00 | 8.29630382e+00 1.72290361e+00 4.93490551e+00 18 9.84177620e+00 -7.89365390e+00 -2.52162662e+00 | 9.84177620e+00 -7.89365390e+00 -2.52162662e+00 19 -1.14539003e+01 1.19119022e+01 -1.04008400e+01 | -1.14539003e+01 1.19119022e+01 -1.04008400e+01 20 -6.68417974e+00 -5.74115191e+00 7.98756111e+00 | -6.68417974e+00 -5.74115191e+00 7.98756111e+00 21 8.29630382e+00 1.72290361e+00 4.93490551e+00 | 8.29630382e+00 1.72290361e+00 4.93490551e+00 22 9.84177620e+00 -7.89365390e+00 -2.52162662e+00 | 9.84177620e+00 -7.89365390e+00 -2.52162662e+00 23 -1.14539003e+01 1.19119022e+01 -1.04008400e+01 | -1.14539003e+01 1.19119022e+01 -1.04008400e+01 24 -6.68417974e+00 -5.74115191e+00 7.98756111e+00 | -6.68417974e+00 -5.74115191e+00 7.98756111e+00 25 8.29630382e+00 1.72290361e+00 4.93490551e+00 | 8.29630382e+00 1.72290361e+00 4.93490551e+00 26 9.84177620e+00 -7.89365390e+00 -2.52162662e+00 | 9.84177620e+00 -7.89365390e+00 -2.52162662e+00 27 -1.14539003e+01 1.19119022e+01 -1.04008400e+01 | -1.14539003e+01 1.19119022e+01 -1.04008400e+01 28 -6.68417974e+00 -5.74115191e+00 7.98756111e+00 | -6.68417974e+00 -5.74115191e+00 7.98756111e+00 29 8.29630382e+00 1.72290361e+00 4.93490551e+00 | 8.29630382e+00 1.72290361e+00 4.93490551e+00 30 9.84177620e+00 -7.89365390e+00 -2.52162662e+00 | 9.84177620e+00 -7.89365390e+00 -2.52162662e+00 31 -1.14539003e+01 1.19119022e+01 -1.04008400e+01 | -1.14539003e+01 1.19119022e+01 -1.04008400e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TTF (Configuration in file "config-Li-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 202.01951936019793 2^p V(r_1,...,r_N) = 202.0195193601975 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.71992787e+00 1.05211720e+01 -2.82911717e+01 | -1.71992787e+00 1.05211720e+01 -2.82911717e+01 1 -3.00809960e+00 -1.79125831e+01 -3.17670436e+01 | -3.00809960e+00 -1.79125831e+01 -3.17670436e+01 2 -2.53205291e+00 1.07395100e+01 3.17831960e+01 | -2.53205291e+00 1.07395100e+01 3.17831960e+01 3 7.26008038e+00 -3.34809883e+00 2.82750193e+01 | 7.26008038e+00 -3.34809883e+00 2.82750193e+01 4 -1.71992787e+00 1.05211720e+01 -2.82911717e+01 | -1.71992787e+00 1.05211720e+01 -2.82911717e+01 5 -3.00809960e+00 -1.79125831e+01 -3.17670436e+01 | -3.00809960e+00 -1.79125831e+01 -3.17670436e+01 6 -2.53205291e+00 1.07395100e+01 3.17831960e+01 | -2.53205291e+00 1.07395100e+01 3.17831960e+01 7 7.26008038e+00 -3.34809883e+00 2.82750193e+01 | 7.26008038e+00 -3.34809883e+00 2.82750193e+01 8 -1.71992787e+00 1.05211720e+01 -2.82911717e+01 | -1.71992787e+00 1.05211720e+01 -2.82911717e+01 9 -3.00809960e+00 -1.79125831e+01 -3.17670436e+01 | -3.00809960e+00 -1.79125831e+01 -3.17670436e+01 10 -2.53205291e+00 1.07395100e+01 3.17831960e+01 | -2.53205291e+00 1.07395100e+01 3.17831960e+01 11 7.26008038e+00 -3.34809883e+00 2.82750193e+01 | 7.26008038e+00 -3.34809883e+00 2.82750193e+01 12 -1.71992787e+00 1.05211720e+01 -2.82911717e+01 | -1.71992787e+00 1.05211720e+01 -2.82911717e+01 13 -3.00809960e+00 -1.79125831e+01 -3.17670436e+01 | -3.00809960e+00 -1.79125831e+01 -3.17670436e+01 14 -2.53205291e+00 1.07395100e+01 3.17831960e+01 | -2.53205291e+00 1.07395100e+01 3.17831960e+01 15 7.26008038e+00 -3.34809883e+00 2.82750193e+01 | 7.26008038e+00 -3.34809883e+00 2.82750193e+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=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 237.22602615538557 2^p V(r_1,...,r_N) = 237.22602615538514 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.14612513e+01 -2.92913327e+01 -1.27039766e+01 | 2.14612513e+01 -2.92913327e+01 -1.27039766e+01 1 -1.43900322e+01 3.00491596e+01 4.67477140e+00 | -1.43900322e+01 3.00491596e+01 4.67477140e+00 2 -1.90542935e+01 -3.10830505e+01 1.73475885e+01 | -1.90542935e+01 -3.10830505e+01 1.73475885e+01 3 1.19830745e+01 3.03252236e+01 -9.31838332e+00 | 1.19830745e+01 3.03252236e+01 -9.31838332e+00 4 2.14612513e+01 -2.92913327e+01 -1.27039766e+01 | 2.14612513e+01 -2.92913327e+01 -1.27039766e+01 5 -1.43900322e+01 3.00491596e+01 4.67477140e+00 | -1.43900322e+01 3.00491596e+01 4.67477140e+00 6 -1.90542935e+01 -3.10830505e+01 1.73475885e+01 | -1.90542935e+01 -3.10830505e+01 1.73475885e+01 7 1.19830745e+01 3.03252236e+01 -9.31838332e+00 | 1.19830745e+01 3.03252236e+01 -9.31838332e+00 8 2.14612513e+01 -2.92913327e+01 -1.27039766e+01 | 2.14612513e+01 -2.92913327e+01 -1.27039766e+01 9 -1.43900322e+01 3.00491596e+01 4.67477140e+00 | -1.43900322e+01 3.00491596e+01 4.67477140e+00 10 -1.90542935e+01 -3.10830505e+01 1.73475885e+01 | -1.90542935e+01 -3.10830505e+01 1.73475885e+01 11 1.19830745e+01 3.03252236e+01 -9.31838332e+00 | 1.19830745e+01 3.03252236e+01 -9.31838332e+00 12 2.14612513e+01 -2.92913327e+01 -1.27039766e+01 | 2.14612513e+01 -2.92913327e+01 -1.27039766e+01 13 -1.43900322e+01 3.00491596e+01 4.67477140e+00 | -1.43900322e+01 3.00491596e+01 4.67477140e+00 14 -1.90542935e+01 -3.10830505e+01 1.73475885e+01 | -1.90542935e+01 -3.10830505e+01 1.73475885e+01 15 1.19830745e+01 3.03252236e+01 -9.31838332e+00 | 1.19830745e+01 3.03252236e+01 -9.31838332e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TFF (Configuration in file "config-Li-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 110.50442951076401 2^p V(r_1,...,r_N) = 110.50442951076398 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.40095198e+01 -2.92397988e+01 -3.29845415e+01 | -2.40095198e+01 -2.92397988e+01 -3.29845415e+01 1 1.75343056e+01 3.44871967e+01 -2.87666739e+01 | 1.75343056e+01 3.44871967e+01 -2.87666739e+01 2 1.27236798e+01 -3.11971039e+01 3.69576734e+01 | 1.27236798e+01 -3.11971039e+01 3.69576734e+01 3 -6.24846561e+00 2.59497060e+01 2.47935420e+01 | -6.24846561e+00 2.59497060e+01 2.47935420e+01 4 -2.40095198e+01 -2.92397988e+01 -3.29845415e+01 | -2.40095198e+01 -2.92397988e+01 -3.29845415e+01 5 1.75343056e+01 3.44871967e+01 -2.87666739e+01 | 1.75343056e+01 3.44871967e+01 -2.87666739e+01 6 1.27236798e+01 -3.11971039e+01 3.69576734e+01 | 1.27236798e+01 -3.11971039e+01 3.69576734e+01 7 -6.24846561e+00 2.59497060e+01 2.47935420e+01 | -6.24846561e+00 2.59497060e+01 2.47935420e+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=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 274.5729348734985 2^p V(r_1,...,r_N) = 274.5729348734985 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.73971520e+01 -4.30507358e+00 -1.81014127e+01 | -3.73971520e+01 -4.30507358e+00 -1.81014127e+01 1 4.10781158e+01 -1.48097411e+00 -2.37517624e+01 | 4.10781158e+01 -1.48097411e+00 -2.37517624e+01 2 4.36055986e+01 1.44108600e+01 1.97807109e+01 | 4.36055986e+01 1.44108600e+01 1.97807109e+01 3 -4.72865624e+01 -8.62481231e+00 2.20724642e+01 | -4.72865624e+01 -8.62481231e+00 2.20724642e+01 4 -3.73971520e+01 -4.30507358e+00 -1.81014127e+01 | -3.73971520e+01 -4.30507358e+00 -1.81014127e+01 5 4.10781158e+01 -1.48097411e+00 -2.37517624e+01 | 4.10781158e+01 -1.48097411e+00 -2.37517624e+01 6 4.36055986e+01 1.44108600e+01 1.97807109e+01 | 4.36055986e+01 1.44108600e+01 1.97807109e+01 7 -4.72865624e+01 -8.62481231e+00 2.20724642e+01 | -4.72865624e+01 -8.62481231e+00 2.20724642e+01 8 -3.73971520e+01 -4.30507358e+00 -1.81014127e+01 | -3.73971520e+01 -4.30507358e+00 -1.81014127e+01 9 4.10781158e+01 -1.48097411e+00 -2.37517624e+01 | 4.10781158e+01 -1.48097411e+00 -2.37517624e+01 10 4.36055986e+01 1.44108600e+01 1.97807109e+01 | 4.36055986e+01 1.44108600e+01 1.97807109e+01 11 -4.72865624e+01 -8.62481231e+00 2.20724642e+01 | -4.72865624e+01 -8.62481231e+00 2.20724642e+01 12 -3.73971520e+01 -4.30507358e+00 -1.81014127e+01 | -3.73971520e+01 -4.30507358e+00 -1.81014127e+01 13 4.10781158e+01 -1.48097411e+00 -2.37517624e+01 | 4.10781158e+01 -1.48097411e+00 -2.37517624e+01 14 4.36055986e+01 1.44108600e+01 1.97807109e+01 | 4.36055986e+01 1.44108600e+01 1.97807109e+01 15 -4.72865624e+01 -8.62481231e+00 2.20724642e+01 | -4.72865624e+01 -8.62481231e+00 2.20724642e+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=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 80.81544767088631 2^p V(r_1,...,r_N) = 80.81544767088629 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.99360553e+01 9.35661050e+00 -1.96819028e+01 | -2.99360553e+01 9.35661050e+00 -1.96819028e+01 1 2.26951791e+01 -1.08669008e+01 -2.51195888e+01 | 2.26951791e+01 -1.08669008e+01 -2.51195888e+01 2 2.80805964e+01 7.12278895e+00 2.06262951e+01 | 2.80805964e+01 7.12278895e+00 2.06262951e+01 3 -2.08397202e+01 -5.61249865e+00 2.41751964e+01 | -2.08397202e+01 -5.61249865e+00 2.41751964e+01 4 -2.99360553e+01 9.35661050e+00 -1.96819028e+01 | -2.99360553e+01 9.35661050e+00 -1.96819028e+01 5 2.26951791e+01 -1.08669008e+01 -2.51195888e+01 | 2.26951791e+01 -1.08669008e+01 -2.51195888e+01 6 2.80805964e+01 7.12278895e+00 2.06262951e+01 | 2.80805964e+01 7.12278895e+00 2.06262951e+01 7 -2.08397202e+01 -5.61249865e+00 2.41751964e+01 | -2.08397202e+01 -5.61249865e+00 2.41751964e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FFT (Configuration in file "config-Li-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 85.37140635697304 2^p V(r_1,...,r_N) = 85.37140635697295 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.99792544e+01 -2.44056842e+01 1.65787244e+00 | -1.99792544e+01 -2.44056842e+01 1.65787244e+00 1 1.84942238e+01 2.49042567e+01 9.12175496e+00 | 1.84942238e+01 2.49042567e+01 9.12175496e+00 2 3.13809742e+01 -2.62596976e+01 -6.18513419e+00 | 3.13809742e+01 -2.62596976e+01 -6.18513419e+00 3 -2.98959436e+01 2.57611250e+01 -4.59449320e+00 | -2.98959436e+01 2.57611250e+01 -4.59449320e+00 4 -1.99792544e+01 -2.44056842e+01 1.65787244e+00 | -1.99792544e+01 -2.44056842e+01 1.65787244e+00 5 1.84942238e+01 2.49042567e+01 9.12175496e+00 | 1.84942238e+01 2.49042567e+01 9.12175496e+00 6 3.13809742e+01 -2.62596976e+01 -6.18513419e+00 | 3.13809742e+01 -2.62596976e+01 -6.18513419e+00 7 -2.98959436e+01 2.57611250e+01 -4.59449320e+00 | -2.98959436e+01 2.57611250e+01 -4.59449320e+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=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)) = 1074.6824425315806 2^p V(r_1,...,r_N) = 1074.6824425315817 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.89999418e+01 -5.73052037e+00 2.60836205e+01 | 1.89999418e+01 -5.73052037e+00 2.60836205e+01 1 2.06222578e-01 5.46742924e+00 2.85799910e+01 | 2.06222578e-01 5.46742924e+00 2.85799910e+01 2 4.79098672e-01 -1.27214096e+01 -3.06628544e+01 | 4.79098672e-01 -1.27214096e+01 -3.06628544e+01 3 -1.96852630e+01 1.29845007e+01 -2.40007571e+01 | -1.96852630e+01 1.29845007e+01 -2.40007571e+01 4 1.89999418e+01 -5.73052037e+00 2.60836205e+01 | 1.89999418e+01 -5.73052037e+00 2.60836205e+01 5 2.06222578e-01 5.46742924e+00 2.85799910e+01 | 2.06222578e-01 5.46742924e+00 2.85799910e+01 6 4.79098672e-01 -1.27214096e+01 -3.06628544e+01 | 4.79098672e-01 -1.27214096e+01 -3.06628544e+01 7 -1.96852630e+01 1.29845007e+01 -2.40007571e+01 | -1.96852630e+01 1.29845007e+01 -2.40007571e+01 8 1.89999418e+01 -5.73052037e+00 2.60836205e+01 | 1.89999418e+01 -5.73052037e+00 2.60836205e+01 9 2.06222578e-01 5.46742924e+00 2.85799910e+01 | 2.06222578e-01 5.46742924e+00 2.85799910e+01 10 4.79098672e-01 -1.27214096e+01 -3.06628544e+01 | 4.79098672e-01 -1.27214096e+01 -3.06628544e+01 11 -1.96852630e+01 1.29845007e+01 -2.40007571e+01 | -1.96852630e+01 1.29845007e+01 -2.40007571e+01 12 1.89999418e+01 -5.73052037e+00 2.60836205e+01 | 1.89999418e+01 -5.73052037e+00 2.60836205e+01 13 2.06222578e-01 5.46742924e+00 2.85799910e+01 | 2.06222578e-01 5.46742924e+00 2.85799910e+01 14 4.79098672e-01 -1.27214096e+01 -3.06628544e+01 | 4.79098672e-01 -1.27214096e+01 -3.06628544e+01 15 -1.96852630e+01 1.29845007e+01 -2.40007571e+01 | -1.96852630e+01 1.29845007e+01 -2.40007571e+01 16 1.89999418e+01 -5.73052037e+00 2.60836205e+01 | 1.89999418e+01 -5.73052037e+00 2.60836205e+01 17 2.06222578e-01 5.46742924e+00 2.85799910e+01 | 2.06222578e-01 5.46742924e+00 2.85799910e+01 18 4.79098672e-01 -1.27214096e+01 -3.06628544e+01 | 4.79098672e-01 -1.27214096e+01 -3.06628544e+01 19 -1.96852630e+01 1.29845007e+01 -2.40007571e+01 | -1.96852630e+01 1.29845007e+01 -2.40007571e+01 20 1.89999418e+01 -5.73052037e+00 2.60836205e+01 | 1.89999418e+01 -5.73052037e+00 2.60836205e+01 21 2.06222578e-01 5.46742924e+00 2.85799910e+01 | 2.06222578e-01 5.46742924e+00 2.85799910e+01 22 4.79098672e-01 -1.27214096e+01 -3.06628544e+01 | 4.79098672e-01 -1.27214096e+01 -3.06628544e+01 23 -1.96852630e+01 1.29845007e+01 -2.40007571e+01 | -1.96852630e+01 1.29845007e+01 -2.40007571e+01 24 1.89999418e+01 -5.73052037e+00 2.60836205e+01 | 1.89999418e+01 -5.73052037e+00 2.60836205e+01 25 2.06222578e-01 5.46742924e+00 2.85799910e+01 | 2.06222578e-01 5.46742924e+00 2.85799910e+01 26 4.79098672e-01 -1.27214096e+01 -3.06628544e+01 | 4.79098672e-01 -1.27214096e+01 -3.06628544e+01 27 -1.96852630e+01 1.29845007e+01 -2.40007571e+01 | -1.96852630e+01 1.29845007e+01 -2.40007571e+01 28 1.89999418e+01 -5.73052037e+00 2.60836205e+01 | 1.89999418e+01 -5.73052037e+00 2.60836205e+01 29 2.06222578e-01 5.46742924e+00 2.85799910e+01 | 2.06222578e-01 5.46742924e+00 2.85799910e+01 30 4.79098672e-01 -1.27214096e+01 -3.06628544e+01 | 4.79098672e-01 -1.27214096e+01 -3.06628544e+01 31 -1.96852630e+01 1.29845007e+01 -2.40007571e+01 | -1.96852630e+01 1.29845007e+01 -2.40007571e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = TTF (Configuration in file "config-Na-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 458.956550158833 2^p V(r_1,...,r_N) = 458.9565501588322 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.93157938e+00 -4.44323824e+00 -4.74338677e+01 | 5.93157938e+00 -4.44323824e+00 -4.74338677e+01 1 1.55860254e+00 8.27167088e-01 -4.61306571e+01 | 1.55860254e+00 8.27167088e-01 -4.61306571e+01 2 1.86015158e+01 2.56215457e+01 4.35185503e+01 | 1.86015158e+01 2.56215457e+01 4.35185503e+01 3 -2.60916978e+01 -2.20054745e+01 5.00459745e+01 | -2.60916978e+01 -2.20054745e+01 5.00459745e+01 4 5.93157938e+00 -4.44323824e+00 -4.74338677e+01 | 5.93157938e+00 -4.44323824e+00 -4.74338677e+01 5 1.55860254e+00 8.27167088e-01 -4.61306571e+01 | 1.55860254e+00 8.27167088e-01 -4.61306571e+01 6 1.86015158e+01 2.56215457e+01 4.35185503e+01 | 1.86015158e+01 2.56215457e+01 4.35185503e+01 7 -2.60916978e+01 -2.20054745e+01 5.00459745e+01 | -2.60916978e+01 -2.20054745e+01 5.00459745e+01 8 5.93157938e+00 -4.44323824e+00 -4.74338677e+01 | 5.93157938e+00 -4.44323824e+00 -4.74338677e+01 9 1.55860254e+00 8.27167088e-01 -4.61306571e+01 | 1.55860254e+00 8.27167088e-01 -4.61306571e+01 10 1.86015158e+01 2.56215457e+01 4.35185503e+01 | 1.86015158e+01 2.56215457e+01 4.35185503e+01 11 -2.60916978e+01 -2.20054745e+01 5.00459745e+01 | -2.60916978e+01 -2.20054745e+01 5.00459745e+01 12 5.93157938e+00 -4.44323824e+00 -4.74338677e+01 | 5.93157938e+00 -4.44323824e+00 -4.74338677e+01 13 1.55860254e+00 8.27167088e-01 -4.61306571e+01 | 1.55860254e+00 8.27167088e-01 -4.61306571e+01 14 1.86015158e+01 2.56215457e+01 4.35185503e+01 | 1.86015158e+01 2.56215457e+01 4.35185503e+01 15 -2.60916978e+01 -2.20054745e+01 5.00459745e+01 | -2.60916978e+01 -2.20054745e+01 5.00459745e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = TFT (Configuration in file "config-Na-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 486.92051359924653 2^p V(r_1,...,r_N) = 486.9205135992458 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.80029537e+01 -5.12083264e+01 -2.16004165e+00 | -1.80029537e+01 -5.12083264e+01 -2.16004165e+00 1 3.55095827e+01 4.74057236e+01 -2.82693862e+01 | 3.55095827e+01 4.74057236e+01 -2.82693862e+01 2 1.46134918e+01 -5.19651060e+01 3.58658991e+00 | 1.46134918e+01 -5.19651060e+01 3.58658991e+00 3 -3.21201209e+01 5.57677088e+01 2.68428379e+01 | -3.21201209e+01 5.57677088e+01 2.68428379e+01 4 -1.80029537e+01 -5.12083264e+01 -2.16004165e+00 | -1.80029537e+01 -5.12083264e+01 -2.16004165e+00 5 3.55095827e+01 4.74057236e+01 -2.82693862e+01 | 3.55095827e+01 4.74057236e+01 -2.82693862e+01 6 1.46134918e+01 -5.19651060e+01 3.58658991e+00 | 1.46134918e+01 -5.19651060e+01 3.58658991e+00 7 -3.21201209e+01 5.57677088e+01 2.68428379e+01 | -3.21201209e+01 5.57677088e+01 2.68428379e+01 8 -1.80029537e+01 -5.12083264e+01 -2.16004165e+00 | -1.80029537e+01 -5.12083264e+01 -2.16004165e+00 9 3.55095827e+01 4.74057236e+01 -2.82693862e+01 | 3.55095827e+01 4.74057236e+01 -2.82693862e+01 10 1.46134918e+01 -5.19651060e+01 3.58658991e+00 | 1.46134918e+01 -5.19651060e+01 3.58658991e+00 11 -3.21201209e+01 5.57677088e+01 2.68428379e+01 | -3.21201209e+01 5.57677088e+01 2.68428379e+01 12 -1.80029537e+01 -5.12083264e+01 -2.16004165e+00 | -1.80029537e+01 -5.12083264e+01 -2.16004165e+00 13 3.55095827e+01 4.74057236e+01 -2.82693862e+01 | 3.55095827e+01 4.74057236e+01 -2.82693862e+01 14 1.46134918e+01 -5.19651060e+01 3.58658991e+00 | 1.46134918e+01 -5.19651060e+01 3.58658991e+00 15 -3.21201209e+01 5.57677088e+01 2.68428379e+01 | -3.21201209e+01 5.57677088e+01 2.68428379e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = TFF (Configuration in file "config-Na-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 117.52486912209685 2^p V(r_1,...,r_N) = 117.52486912209687 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.81583670e+00 -2.98186228e+01 -3.29524524e+01 | 5.81583670e+00 -2.98186228e+01 -3.29524524e+01 1 4.91390309e+00 2.73015285e+01 -3.04617009e+01 | 4.91390309e+00 2.73015285e+01 -3.04617009e+01 2 -8.11290088e+00 -2.65852686e+01 3.03868412e+01 | -8.11290088e+00 -2.65852686e+01 3.03868412e+01 3 -2.61683891e+00 2.91023629e+01 3.30273122e+01 | -2.61683891e+00 2.91023629e+01 3.30273122e+01 4 5.81583670e+00 -2.98186228e+01 -3.29524524e+01 | 5.81583670e+00 -2.98186228e+01 -3.29524524e+01 5 4.91390309e+00 2.73015285e+01 -3.04617009e+01 | 4.91390309e+00 2.73015285e+01 -3.04617009e+01 6 -8.11290088e+00 -2.65852686e+01 3.03868412e+01 | -8.11290088e+00 -2.65852686e+01 3.03868412e+01 7 -2.61683891e+00 2.91023629e+01 3.30273122e+01 | -2.61683891e+00 2.91023629e+01 3.30273122e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = FTT (Configuration in file "config-Na-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 402.0794976415562 2^p V(r_1,...,r_N) = 402.07949764155546 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.52604470e+01 -1.41249421e+01 1.32755425e+00 | -4.52604470e+01 -1.41249421e+01 1.32755425e+00 1 4.81654930e+01 1.10534187e+01 1.49330771e+01 | 4.81654930e+01 1.10534187e+01 1.49330771e+01 2 4.33964668e+01 -9.21761097e+00 -1.15938679e+01 | 4.33964668e+01 -9.21761097e+00 -1.15938679e+01 3 -4.63015128e+01 1.22891344e+01 -4.66676349e+00 | -4.63015128e+01 1.22891344e+01 -4.66676349e+00 4 -4.52604470e+01 -1.41249421e+01 1.32755425e+00 | -4.52604470e+01 -1.41249421e+01 1.32755425e+00 5 4.81654930e+01 1.10534187e+01 1.49330771e+01 | 4.81654930e+01 1.10534187e+01 1.49330771e+01 6 4.33964668e+01 -9.21761097e+00 -1.15938679e+01 | 4.33964668e+01 -9.21761097e+00 -1.15938679e+01 7 -4.63015128e+01 1.22891344e+01 -4.66676349e+00 | -4.63015128e+01 1.22891344e+01 -4.66676349e+00 8 -4.52604470e+01 -1.41249421e+01 1.32755425e+00 | -4.52604470e+01 -1.41249421e+01 1.32755425e+00 9 4.81654930e+01 1.10534187e+01 1.49330771e+01 | 4.81654930e+01 1.10534187e+01 1.49330771e+01 10 4.33964668e+01 -9.21761097e+00 -1.15938679e+01 | 4.33964668e+01 -9.21761097e+00 -1.15938679e+01 11 -4.63015128e+01 1.22891344e+01 -4.66676349e+00 | -4.63015128e+01 1.22891344e+01 -4.66676349e+00 12 -4.52604470e+01 -1.41249421e+01 1.32755425e+00 | -4.52604470e+01 -1.41249421e+01 1.32755425e+00 13 4.81654930e+01 1.10534187e+01 1.49330771e+01 | 4.81654930e+01 1.10534187e+01 1.49330771e+01 14 4.33964668e+01 -9.21761097e+00 -1.15938679e+01 | 4.33964668e+01 -9.21761097e+00 -1.15938679e+01 15 -4.63015128e+01 1.22891344e+01 -4.66676349e+00 | -4.63015128e+01 1.22891344e+01 -4.66676349e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = FTF (Configuration in file "config-Na-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 198.09918875430205 2^p V(r_1,...,r_N) = 198.0991887543022 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.56144752e+01 -1.88998059e+01 -6.19713568e+01 | -3.56144752e+01 -1.88998059e+01 -6.19713568e+01 1 5.01331918e+01 2.67493113e-01 -3.50353896e+01 | 5.01331918e+01 2.67493113e-01 -3.50353896e+01 2 3.75728131e+01 -1.13875766e+01 5.34785609e+01 | 3.75728131e+01 -1.13875766e+01 5.34785609e+01 3 -5.20915296e+01 3.00198895e+01 4.35281855e+01 | -5.20915296e+01 3.00198895e+01 4.35281855e+01 4 -3.56144752e+01 -1.88998059e+01 -6.19713568e+01 | -3.56144752e+01 -1.88998059e+01 -6.19713568e+01 5 5.01331918e+01 2.67493113e-01 -3.50353896e+01 | 5.01331918e+01 2.67493113e-01 -3.50353896e+01 6 3.75728131e+01 -1.13875766e+01 5.34785609e+01 | 3.75728131e+01 -1.13875766e+01 5.34785609e+01 7 -5.20915296e+01 3.00198895e+01 4.35281855e+01 | -5.20915296e+01 3.00198895e+01 4.35281855e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = FFT (Configuration in file "config-Na-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 268.2161710800219 2^p V(r_1,...,r_N) = 268.2161710800219 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.88651026e+01 -5.80480774e+01 1.89633989e+01 | -6.88651026e+01 -5.80480774e+01 1.89633989e+01 1 6.61379001e+01 5.75007244e+01 -3.67947746e+00 | 6.61379001e+01 5.75007244e+01 -3.67947746e+00 2 6.55804251e+01 -6.17958670e+01 -1.42766174e+01 | 6.55804251e+01 -6.17958670e+01 -1.42766174e+01 3 -6.28532226e+01 6.23432200e+01 -1.00730410e+00 | -6.28532226e+01 6.23432200e+01 -1.00730410e+00 4 -6.88651026e+01 -5.80480774e+01 1.89633989e+01 | -6.88651026e+01 -5.80480774e+01 1.89633989e+01 5 6.61379001e+01 5.75007244e+01 -3.67947746e+00 | 6.61379001e+01 5.75007244e+01 -3.67947746e+00 6 6.55804251e+01 -6.17958670e+01 -1.42766174e+01 | 6.55804251e+01 -6.17958670e+01 -1.42766174e+01 7 -6.28532226e+01 6.23432200e+01 -1.00730410e+00 | -6.28532226e+01 6.23432200e+01 -1.00730410e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = TTT (Configuration in file "config-Rb-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8862.56271303472 2^p V(r_1,...,r_N) = 8862.56271303477 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.05260026e+02 -1.63964445e+02 1.01864736e+02 | -1.05260026e+02 -1.63964445e+02 1.01864736e+02 1 1.11776131e+02 1.62098930e+02 1.34561054e+02 | 1.11776131e+02 1.62098930e+02 1.34561054e+02 2 1.61157543e+02 -2.03368327e+02 -8.83170218e+01 | 1.61157543e+02 -2.03368327e+02 -8.83170218e+01 3 -1.67673648e+02 2.05233842e+02 -1.48108768e+02 | -1.67673648e+02 2.05233842e+02 -1.48108768e+02 4 -1.05260026e+02 -1.63964445e+02 1.01864736e+02 | -1.05260026e+02 -1.63964445e+02 1.01864736e+02 5 1.11776131e+02 1.62098930e+02 1.34561054e+02 | 1.11776131e+02 1.62098930e+02 1.34561054e+02 6 1.61157543e+02 -2.03368327e+02 -8.83170218e+01 | 1.61157543e+02 -2.03368327e+02 -8.83170218e+01 7 -1.67673648e+02 2.05233842e+02 -1.48108768e+02 | -1.67673648e+02 2.05233842e+02 -1.48108768e+02 8 -1.05260026e+02 -1.63964445e+02 1.01864736e+02 | -1.05260026e+02 -1.63964445e+02 1.01864736e+02 9 1.11776131e+02 1.62098930e+02 1.34561054e+02 | 1.11776131e+02 1.62098930e+02 1.34561054e+02 10 1.61157543e+02 -2.03368327e+02 -8.83170218e+01 | 1.61157543e+02 -2.03368327e+02 -8.83170218e+01 11 -1.67673648e+02 2.05233842e+02 -1.48108768e+02 | -1.67673648e+02 2.05233842e+02 -1.48108768e+02 12 -1.05260026e+02 -1.63964445e+02 1.01864736e+02 | -1.05260026e+02 -1.63964445e+02 1.01864736e+02 13 1.11776131e+02 1.62098930e+02 1.34561054e+02 | 1.11776131e+02 1.62098930e+02 1.34561054e+02 14 1.61157543e+02 -2.03368327e+02 -8.83170218e+01 | 1.61157543e+02 -2.03368327e+02 -8.83170218e+01 15 -1.67673648e+02 2.05233842e+02 -1.48108768e+02 | -1.67673648e+02 2.05233842e+02 -1.48108768e+02 16 -1.05260026e+02 -1.63964445e+02 1.01864736e+02 | -1.05260026e+02 -1.63964445e+02 1.01864736e+02 17 1.11776131e+02 1.62098930e+02 1.34561054e+02 | 1.11776131e+02 1.62098930e+02 1.34561054e+02 18 1.61157543e+02 -2.03368327e+02 -8.83170218e+01 | 1.61157543e+02 -2.03368327e+02 -8.83170218e+01 19 -1.67673648e+02 2.05233842e+02 -1.48108768e+02 | -1.67673648e+02 2.05233842e+02 -1.48108768e+02 20 -1.05260026e+02 -1.63964445e+02 1.01864736e+02 | -1.05260026e+02 -1.63964445e+02 1.01864736e+02 21 1.11776131e+02 1.62098930e+02 1.34561054e+02 | 1.11776131e+02 1.62098930e+02 1.34561054e+02 22 1.61157543e+02 -2.03368327e+02 -8.83170218e+01 | 1.61157543e+02 -2.03368327e+02 -8.83170218e+01 23 -1.67673648e+02 2.05233842e+02 -1.48108768e+02 | -1.67673648e+02 2.05233842e+02 -1.48108768e+02 24 -1.05260026e+02 -1.63964445e+02 1.01864736e+02 | -1.05260026e+02 -1.63964445e+02 1.01864736e+02 25 1.11776131e+02 1.62098930e+02 1.34561054e+02 | 1.11776131e+02 1.62098930e+02 1.34561054e+02 26 1.61157543e+02 -2.03368327e+02 -8.83170218e+01 | 1.61157543e+02 -2.03368327e+02 -8.83170218e+01 27 -1.67673648e+02 2.05233842e+02 -1.48108768e+02 | -1.67673648e+02 2.05233842e+02 -1.48108768e+02 28 -1.05260026e+02 -1.63964445e+02 1.01864736e+02 | -1.05260026e+02 -1.63964445e+02 1.01864736e+02 29 1.11776131e+02 1.62098930e+02 1.34561054e+02 | 1.11776131e+02 1.62098930e+02 1.34561054e+02 30 1.61157543e+02 -2.03368327e+02 -8.83170218e+01 | 1.61157543e+02 -2.03368327e+02 -8.83170218e+01 31 -1.67673648e+02 2.05233842e+02 -1.48108768e+02 | -1.67673648e+02 2.05233842e+02 -1.48108768e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = TTF (Configuration in file "config-Rb-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2662.9138234744787 2^p V(r_1,...,r_N) = 2662.913823474477 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.02704522e+02 3.57885466e+01 -2.29373301e+02 | 1.02704522e+02 3.57885466e+01 -2.29373301e+02 1 -1.16933052e+02 -3.96128028e+01 -1.99870202e+02 | -1.16933052e+02 -3.96128028e+01 -1.99870202e+02 2 6.22249972e+01 7.17593604e+01 2.22013298e+02 | 6.22249972e+01 7.17593604e+01 2.22013298e+02 3 -4.79964671e+01 -6.79351042e+01 2.07230205e+02 | -4.79964671e+01 -6.79351042e+01 2.07230205e+02 4 1.02704522e+02 3.57885466e+01 -2.29373301e+02 | 1.02704522e+02 3.57885466e+01 -2.29373301e+02 5 -1.16933052e+02 -3.96128028e+01 -1.99870202e+02 | -1.16933052e+02 -3.96128028e+01 -1.99870202e+02 6 6.22249972e+01 7.17593604e+01 2.22013298e+02 | 6.22249972e+01 7.17593604e+01 2.22013298e+02 7 -4.79964671e+01 -6.79351042e+01 2.07230205e+02 | -4.79964671e+01 -6.79351042e+01 2.07230205e+02 8 1.02704522e+02 3.57885466e+01 -2.29373301e+02 | 1.02704522e+02 3.57885466e+01 -2.29373301e+02 9 -1.16933052e+02 -3.96128028e+01 -1.99870202e+02 | -1.16933052e+02 -3.96128028e+01 -1.99870202e+02 10 6.22249972e+01 7.17593604e+01 2.22013298e+02 | 6.22249972e+01 7.17593604e+01 2.22013298e+02 11 -4.79964671e+01 -6.79351042e+01 2.07230205e+02 | -4.79964671e+01 -6.79351042e+01 2.07230205e+02 12 1.02704522e+02 3.57885466e+01 -2.29373301e+02 | 1.02704522e+02 3.57885466e+01 -2.29373301e+02 13 -1.16933052e+02 -3.96128028e+01 -1.99870202e+02 | -1.16933052e+02 -3.96128028e+01 -1.99870202e+02 14 6.22249972e+01 7.17593604e+01 2.22013298e+02 | 6.22249972e+01 7.17593604e+01 2.22013298e+02 15 -4.79964671e+01 -6.79351042e+01 2.07230205e+02 | -4.79964671e+01 -6.79351042e+01 2.07230205e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = TFT (Configuration in file "config-Rb-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3699.424274385503 2^p V(r_1,...,r_N) = 3699.424274385501 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.78084715e+02 -4.39437323e+02 1.72631671e+02 | 1.78084715e+02 -4.39437323e+02 1.72631671e+02 1 -1.45104512e+02 4.17041063e+02 1.66663657e+02 | -1.45104512e+02 4.17041063e+02 1.66663657e+02 2 -7.07057491e+01 -3.35315848e+02 -1.84659274e+02 | -7.07057491e+01 -3.35315848e+02 -1.84659274e+02 3 3.77255454e+01 3.57712108e+02 -1.54636055e+02 | 3.77255454e+01 3.57712108e+02 -1.54636055e+02 4 1.78084715e+02 -4.39437323e+02 1.72631671e+02 | 1.78084715e+02 -4.39437323e+02 1.72631671e+02 5 -1.45104512e+02 4.17041063e+02 1.66663657e+02 | -1.45104512e+02 4.17041063e+02 1.66663657e+02 6 -7.07057491e+01 -3.35315848e+02 -1.84659274e+02 | -7.07057491e+01 -3.35315848e+02 -1.84659274e+02 7 3.77255454e+01 3.57712108e+02 -1.54636055e+02 | 3.77255454e+01 3.57712108e+02 -1.54636055e+02 8 1.78084715e+02 -4.39437323e+02 1.72631671e+02 | 1.78084715e+02 -4.39437323e+02 1.72631671e+02 9 -1.45104512e+02 4.17041063e+02 1.66663657e+02 | -1.45104512e+02 4.17041063e+02 1.66663657e+02 10 -7.07057491e+01 -3.35315848e+02 -1.84659274e+02 | -7.07057491e+01 -3.35315848e+02 -1.84659274e+02 11 3.77255454e+01 3.57712108e+02 -1.54636055e+02 | 3.77255454e+01 3.57712108e+02 -1.54636055e+02 12 1.78084715e+02 -4.39437323e+02 1.72631671e+02 | 1.78084715e+02 -4.39437323e+02 1.72631671e+02 13 -1.45104512e+02 4.17041063e+02 1.66663657e+02 | -1.45104512e+02 4.17041063e+02 1.66663657e+02 14 -7.07057491e+01 -3.35315848e+02 -1.84659274e+02 | -7.07057491e+01 -3.35315848e+02 -1.84659274e+02 15 3.77255454e+01 3.57712108e+02 -1.54636055e+02 | 3.77255454e+01 3.57712108e+02 -1.54636055e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = TFF (Configuration in file "config-Rb-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1198.2919377561975 2^p V(r_1,...,r_N) = 1198.291937756198 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.51956229e+02 -2.36576432e+02 -2.69329290e+02 | 1.51956229e+02 -2.36576432e+02 -2.69329290e+02 1 -9.39735880e+01 3.00074322e+02 -2.65123611e+02 | -9.39735880e+01 3.00074322e+02 -2.65123611e+02 2 -5.42131808e+01 -2.75938643e+02 3.44201350e+02 | -5.42131808e+01 -2.75938643e+02 3.44201350e+02 3 -3.76946035e+00 2.12440753e+02 1.90251551e+02 | -3.76946035e+00 2.12440753e+02 1.90251551e+02 4 1.51956229e+02 -2.36576432e+02 -2.69329290e+02 | 1.51956229e+02 -2.36576432e+02 -2.69329290e+02 5 -9.39735880e+01 3.00074322e+02 -2.65123611e+02 | -9.39735880e+01 3.00074322e+02 -2.65123611e+02 6 -5.42131808e+01 -2.75938643e+02 3.44201350e+02 | -5.42131808e+01 -2.75938643e+02 3.44201350e+02 7 -3.76946035e+00 2.12440753e+02 1.90251551e+02 | -3.76946035e+00 2.12440753e+02 1.90251551e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = FTT (Configuration in file "config-Rb-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3019.5553638550396 2^p V(r_1,...,r_N) = 3019.5553638550364 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.84578948e+02 7.29866910e+01 8.32498383e+01 | -2.84578948e+02 7.29866910e+01 8.32498383e+01 1 2.94048098e+02 -6.18670729e+01 -8.96413447e+01 | 2.94048098e+02 -6.18670729e+01 -8.96413447e+01 2 2.84721406e+02 6.14593493e+01 1.78272260e+01 | 2.84721406e+02 6.14593493e+01 1.78272260e+01 3 -2.94190557e+02 -7.25789674e+01 -1.14357196e+01 | -2.94190557e+02 -7.25789674e+01 -1.14357196e+01 4 -2.84578948e+02 7.29866910e+01 8.32498383e+01 | -2.84578948e+02 7.29866910e+01 8.32498383e+01 5 2.94048098e+02 -6.18670729e+01 -8.96413447e+01 | 2.94048098e+02 -6.18670729e+01 -8.96413447e+01 6 2.84721406e+02 6.14593493e+01 1.78272260e+01 | 2.84721406e+02 6.14593493e+01 1.78272260e+01 7 -2.94190557e+02 -7.25789674e+01 -1.14357196e+01 | -2.94190557e+02 -7.25789674e+01 -1.14357196e+01 8 -2.84578948e+02 7.29866910e+01 8.32498383e+01 | -2.84578948e+02 7.29866910e+01 8.32498383e+01 9 2.94048098e+02 -6.18670729e+01 -8.96413447e+01 | 2.94048098e+02 -6.18670729e+01 -8.96413447e+01 10 2.84721406e+02 6.14593493e+01 1.78272260e+01 | 2.84721406e+02 6.14593493e+01 1.78272260e+01 11 -2.94190557e+02 -7.25789674e+01 -1.14357196e+01 | -2.94190557e+02 -7.25789674e+01 -1.14357196e+01 12 -2.84578948e+02 7.29866910e+01 8.32498383e+01 | -2.84578948e+02 7.29866910e+01 8.32498383e+01 13 2.94048098e+02 -6.18670729e+01 -8.96413447e+01 | 2.94048098e+02 -6.18670729e+01 -8.96413447e+01 14 2.84721406e+02 6.14593493e+01 1.78272260e+01 | 2.84721406e+02 6.14593493e+01 1.78272260e+01 15 -2.94190557e+02 -7.25789674e+01 -1.14357196e+01 | -2.94190557e+02 -7.25789674e+01 -1.14357196e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = FTF (Configuration in file "config-Rb-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1327.2794199658942 2^p V(r_1,...,r_N) = 1327.2794199658942 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.16311695e+02 -1.33726486e+01 -3.19598156e+02 | -2.16311695e+02 -1.33726486e+01 -3.19598156e+02 1 2.89990195e+02 -6.97700321e+01 -2.52326713e+02 | 2.89990195e+02 -6.97700321e+01 -2.52326713e+02 2 2.63237253e+02 1.34065782e+02 3.63296422e+02 | 2.63237253e+02 1.34065782e+02 3.63296422e+02 3 -3.36915754e+02 -5.09231017e+01 2.08628448e+02 | -3.36915754e+02 -5.09231017e+01 2.08628448e+02 4 -2.16311695e+02 -1.33726486e+01 -3.19598156e+02 | -2.16311695e+02 -1.33726486e+01 -3.19598156e+02 5 2.89990195e+02 -6.97700321e+01 -2.52326713e+02 | 2.89990195e+02 -6.97700321e+01 -2.52326713e+02 6 2.63237253e+02 1.34065782e+02 3.63296422e+02 | 2.63237253e+02 1.34065782e+02 3.63296422e+02 7 -3.36915754e+02 -5.09231017e+01 2.08628448e+02 | -3.36915754e+02 -5.09231017e+01 2.08628448e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = FFT (Configuration in file "config-Rb-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1157.2045552992186 2^p V(r_1,...,r_N) = 1157.2045552992183 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.68187077e+02 -2.24851428e+02 1.11635655e+02 | -2.68187077e+02 -2.24851428e+02 1.11635655e+02 1 2.82094848e+02 2.16019042e+02 7.16505564e+01 | 2.82094848e+02 2.16019042e+02 7.16505564e+01 2 2.08625493e+02 -2.59048647e+02 -1.05208378e+02 | 2.08625493e+02 -2.59048647e+02 -1.05208378e+02 3 -2.22533264e+02 2.67881033e+02 -7.80778327e+01 | -2.22533264e+02 2.67881033e+02 -7.80778327e+01 4 -2.68187077e+02 -2.24851428e+02 1.11635655e+02 | -2.68187077e+02 -2.24851428e+02 1.11635655e+02 5 2.82094848e+02 2.16019042e+02 7.16505564e+01 | 2.82094848e+02 2.16019042e+02 7.16505564e+01 6 2.08625493e+02 -2.59048647e+02 -1.05208378e+02 | 2.08625493e+02 -2.59048647e+02 -1.05208378e+02 7 -2.22533264e+02 2.67881033e+02 -7.80778327e+01 | -2.22533264e+02 2.67881033e+02 -7.80778327e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb, PBC = TTT (Configuration in file "config-BrClCsFIKLiNaRb-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)) = 2881231.1992858574 2^p V(r_1,...,r_N) = 2881231.1992858467 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.44408462e+05 1.03048947e+04 -2.07719786e+05 | 2.44408462e+05 1.03048947e+04 -2.07719786e+05 1 1.05281774e+03 6.06613330e+01 9.39156822e+02 | 1.05281774e+03 6.06613330e+01 9.39156822e+02 2 2.38735601e+01 2.29520606e+01 -8.39540405e+01 | 2.38735601e+01 2.29520606e+01 -8.39540405e+01 3 1.25629345e+01 -7.18882913e+02 1.02309385e+03 | 1.25629345e+01 -7.18882913e+02 1.02309385e+03 4 -3.78959817e+03 -6.84561925e+03 9.61925494e+03 | -3.78959817e+03 -6.84561925e+03 9.61925494e+03 5 -2.54696659e+04 6.62587096e+03 3.05798347e+04 | -2.54696659e+04 6.62587096e+03 3.05798347e+04 6 -2.16422475e+05 6.50377186e+02 2.42700725e+05 | -2.16422475e+05 6.50377186e+02 2.42700725e+05 7 -1.13834283e+05 -6.52581884e+04 1.39202736e+04 | -1.13834283e+05 -6.52581884e+04 1.39202736e+04 8 -6.65374772e+03 6.97743553e+03 1.40717407e+04 | -6.65374772e+03 6.97743553e+03 1.40717407e+04 9 2.30540974e+03 3.44281488e+03 6.60538252e+02 | 2.30540974e+03 3.44281488e+03 6.60538252e+02 10 9.84128309e+03 2.14633381e+03 3.51404436e+03 | 9.84128309e+03 2.14633381e+03 3.51404436e+03 11 5.94790990e+03 -5.25543845e+05 -4.71429602e+05 | 5.94790990e+03 -5.25543845e+05 -4.71429602e+05 12 -1.01425722e+03 4.74343788e+02 -2.44154208e+03 | -1.01425722e+03 4.74343788e+02 -2.44154208e+03 13 9.56207687e+03 -1.96149167e+04 2.88499561e+04 | 9.56207687e+03 -1.96149167e+04 2.88499561e+04 14 1.09853100e+05 6.45052611e+04 -1.48798977e+04 | 1.09853100e+05 6.45052611e+04 -1.48798977e+04 15 -4.92572086e+03 5.89683193e+02 4.14423962e+03 | -4.92572086e+03 5.89683193e+02 4.14423962e+03 16 1.09174981e+04 5.27404997e+05 4.81733950e+05 | 1.09174981e+04 5.27404997e+05 4.81733950e+05 17 6.71991979e+03 8.17767008e+04 -8.20832902e+04 | 6.71991979e+03 8.17767008e+04 -8.20832902e+04 18 2.25344044e+04 -9.91288793e+04 7.93519776e+04 | 2.25344044e+04 -9.91288793e+04 7.93519776e+04 19 1.31608485e+04 -1.02107845e+05 9.38217253e+04 | 1.31608485e+04 -1.02107845e+05 9.38217253e+04 20 -1.83146013e+03 1.43338711e+02 -2.36519532e+03 | -1.83146013e+03 1.43338711e+02 -2.36519532e+03 21 3.34139069e+04 -2.72347841e+04 -1.83988774e+04 | 3.34139069e+04 -2.72347841e+04 -1.83988774e+04 22 6.98773985e+03 -1.71184921e+04 -4.00101193e+04 | 6.98773985e+03 -1.71184921e+04 -4.00101193e+04 23 -4.29435354e+04 9.44009109e+03 1.52944243e+03 | -4.29435354e+04 9.44009109e+03 1.52944243e+03 24 -2.65016861e+03 1.04342217e+05 -1.37302362e+05 | -2.65016861e+03 1.04342217e+05 -1.37302362e+05 25 3.14745418e+01 -1.62830109e+01 7.17172835e+01 | 3.14745418e+01 -1.62830109e+01 7.17172835e+01 26 -2.92622107e+03 -2.92920643e+02 2.93027201e+03 | -2.92622107e+03 -2.92920643e+02 2.93027201e+03 27 5.13796935e+05 4.34205410e+05 1.30169739e+05 | 5.13796935e+05 4.34205410e+05 1.30169739e+05 28 -3.65164920e+04 5.60224055e+04 -2.57230061e+04 | -3.65164920e+04 5.60224055e+04 -2.57230061e+04 29 -1.02438446e+04 -9.22221766e+03 -2.19049561e+02 | -1.02438446e+04 -9.22221766e+03 -2.19049561e+02 30 -1.73353303e+04 -7.52208155e+05 -3.49005761e+05 | -1.73353303e+04 -7.52208155e+05 -3.49005761e+05 31 -5.04013422e+05 3.16175241e+05 2.12030762e+05 | -5.04013422e+05 3.16175241e+05 2.12030762e+05 32 2.44408462e+05 1.03048947e+04 -2.07719786e+05 | 2.44408462e+05 1.03048947e+04 -2.07719786e+05 33 1.05281774e+03 6.06613330e+01 9.39156822e+02 | 1.05281774e+03 6.06613330e+01 9.39156822e+02 34 2.38735601e+01 2.29520606e+01 -8.39540405e+01 | 2.38735601e+01 2.29520606e+01 -8.39540405e+01 35 1.25629345e+01 -7.18882913e+02 1.02309385e+03 | 1.25629345e+01 -7.18882913e+02 1.02309385e+03 36 -3.78959817e+03 -6.84561925e+03 9.61925494e+03 | -3.78959817e+03 -6.84561925e+03 9.61925494e+03 37 -2.54696659e+04 6.62587096e+03 3.05798347e+04 | -2.54696659e+04 6.62587096e+03 3.05798347e+04 38 -2.16422475e+05 6.50377186e+02 2.42700725e+05 | -2.16422475e+05 6.50377186e+02 2.42700725e+05 39 -1.13834283e+05 -6.52581884e+04 1.39202736e+04 | -1.13834283e+05 -6.52581884e+04 1.39202736e+04 40 -6.65374772e+03 6.97743553e+03 1.40717407e+04 | -6.65374772e+03 6.97743553e+03 1.40717407e+04 41 2.30540974e+03 3.44281488e+03 6.60538252e+02 | 2.30540974e+03 3.44281488e+03 6.60538252e+02 42 9.84128309e+03 2.14633381e+03 3.51404436e+03 | 9.84128309e+03 2.14633381e+03 3.51404436e+03 43 5.94790990e+03 -5.25543845e+05 -4.71429602e+05 | 5.94790990e+03 -5.25543845e+05 -4.71429602e+05 44 -1.01425722e+03 4.74343788e+02 -2.44154208e+03 | -1.01425722e+03 4.74343788e+02 -2.44154208e+03 45 9.56207687e+03 -1.96149167e+04 2.88499561e+04 | 9.56207687e+03 -1.96149167e+04 2.88499561e+04 46 1.09853100e+05 6.45052611e+04 -1.48798977e+04 | 1.09853100e+05 6.45052611e+04 -1.48798977e+04 47 -4.92572086e+03 5.89683193e+02 4.14423962e+03 | -4.92572086e+03 5.89683193e+02 4.14423962e+03 48 1.09174981e+04 5.27404997e+05 4.81733950e+05 | 1.09174981e+04 5.27404997e+05 4.81733950e+05 49 6.71991979e+03 8.17767008e+04 -8.20832902e+04 | 6.71991979e+03 8.17767008e+04 -8.20832902e+04 50 2.25344044e+04 -9.91288793e+04 7.93519776e+04 | 2.25344044e+04 -9.91288793e+04 7.93519776e+04 51 1.31608485e+04 -1.02107845e+05 9.38217253e+04 | 1.31608485e+04 -1.02107845e+05 9.38217253e+04 52 -1.83146013e+03 1.43338711e+02 -2.36519532e+03 | -1.83146013e+03 1.43338711e+02 -2.36519532e+03 53 3.34139069e+04 -2.72347841e+04 -1.83988774e+04 | 3.34139069e+04 -2.72347841e+04 -1.83988774e+04 54 6.98773985e+03 -1.71184921e+04 -4.00101193e+04 | 6.98773985e+03 -1.71184921e+04 -4.00101193e+04 55 -4.29435354e+04 9.44009109e+03 1.52944243e+03 | -4.29435354e+04 9.44009109e+03 1.52944243e+03 56 -2.65016861e+03 1.04342217e+05 -1.37302362e+05 | -2.65016861e+03 1.04342217e+05 -1.37302362e+05 57 3.14745418e+01 -1.62830109e+01 7.17172835e+01 | 3.14745418e+01 -1.62830109e+01 7.17172835e+01 58 -2.92622107e+03 -2.92920643e+02 2.93027201e+03 | -2.92622107e+03 -2.92920643e+02 2.93027201e+03 59 5.13796935e+05 4.34205410e+05 1.30169739e+05 | 5.13796935e+05 4.34205410e+05 1.30169739e+05 60 -3.65164920e+04 5.60224055e+04 -2.57230061e+04 | -3.65164920e+04 5.60224055e+04 -2.57230061e+04 61 -1.02438446e+04 -9.22221766e+03 -2.19049561e+02 | -1.02438446e+04 -9.22221766e+03 -2.19049561e+02 62 -1.73353303e+04 -7.52208155e+05 -3.49005761e+05 | -1.73353303e+04 -7.52208155e+05 -3.49005761e+05 63 -5.04013422e+05 3.16175241e+05 2.12030762e+05 | -5.04013422e+05 3.16175241e+05 2.12030762e+05 64 2.44408462e+05 1.03048947e+04 -2.07719786e+05 | 2.44408462e+05 1.03048947e+04 -2.07719786e+05 65 1.05281774e+03 6.06613330e+01 9.39156822e+02 | 1.05281774e+03 6.06613330e+01 9.39156822e+02 66 2.38735601e+01 2.29520606e+01 -8.39540405e+01 | 2.38735601e+01 2.29520606e+01 -8.39540405e+01 67 1.25629345e+01 -7.18882913e+02 1.02309385e+03 | 1.25629345e+01 -7.18882913e+02 1.02309385e+03 68 -3.78959817e+03 -6.84561925e+03 9.61925494e+03 | -3.78959817e+03 -6.84561925e+03 9.61925494e+03 69 -2.54696659e+04 6.62587096e+03 3.05798347e+04 | -2.54696659e+04 6.62587096e+03 3.05798347e+04 70 -2.16422475e+05 6.50377186e+02 2.42700725e+05 | -2.16422475e+05 6.50377186e+02 2.42700725e+05 71 -1.13834283e+05 -6.52581884e+04 1.39202736e+04 | -1.13834283e+05 -6.52581884e+04 1.39202736e+04 72 -6.65374772e+03 6.97743553e+03 1.40717407e+04 | -6.65374772e+03 6.97743553e+03 1.40717407e+04 73 2.30540974e+03 3.44281488e+03 6.60538252e+02 | 2.30540974e+03 3.44281488e+03 6.60538252e+02 74 9.84128309e+03 2.14633381e+03 3.51404436e+03 | 9.84128309e+03 2.14633381e+03 3.51404436e+03 75 5.94790990e+03 -5.25543845e+05 -4.71429602e+05 | 5.94790990e+03 -5.25543845e+05 -4.71429602e+05 76 -1.01425722e+03 4.74343788e+02 -2.44154208e+03 | -1.01425722e+03 4.74343788e+02 -2.44154208e+03 77 9.56207687e+03 -1.96149167e+04 2.88499561e+04 | 9.56207687e+03 -1.96149167e+04 2.88499561e+04 78 1.09853100e+05 6.45052611e+04 -1.48798977e+04 | 1.09853100e+05 6.45052611e+04 -1.48798977e+04 79 -4.92572086e+03 5.89683193e+02 4.14423962e+03 | -4.92572086e+03 5.89683193e+02 4.14423962e+03 80 1.09174981e+04 5.27404997e+05 4.81733950e+05 | 1.09174981e+04 5.27404997e+05 4.81733950e+05 81 6.71991979e+03 8.17767008e+04 -8.20832902e+04 | 6.71991979e+03 8.17767008e+04 -8.20832902e+04 82 2.25344044e+04 -9.91288793e+04 7.93519776e+04 | 2.25344044e+04 -9.91288793e+04 7.93519776e+04 83 1.31608485e+04 -1.02107845e+05 9.38217253e+04 | 1.31608485e+04 -1.02107845e+05 9.38217253e+04 84 -1.83146013e+03 1.43338711e+02 -2.36519532e+03 | -1.83146013e+03 1.43338711e+02 -2.36519532e+03 85 3.34139069e+04 -2.72347841e+04 -1.83988774e+04 | 3.34139069e+04 -2.72347841e+04 -1.83988774e+04 86 6.98773985e+03 -1.71184921e+04 -4.00101193e+04 | 6.98773985e+03 -1.71184921e+04 -4.00101193e+04 87 -4.29435354e+04 9.44009109e+03 1.52944243e+03 | -4.29435354e+04 9.44009109e+03 1.52944243e+03 88 -2.65016861e+03 1.04342217e+05 -1.37302362e+05 | -2.65016861e+03 1.04342217e+05 -1.37302362e+05 89 3.14745418e+01 -1.62830109e+01 7.17172835e+01 | 3.14745418e+01 -1.62830109e+01 7.17172835e+01 90 -2.92622107e+03 -2.92920643e+02 2.93027201e+03 | -2.92622107e+03 -2.92920643e+02 2.93027201e+03 91 5.13796935e+05 4.34205410e+05 1.30169739e+05 | 5.13796935e+05 4.34205410e+05 1.30169739e+05 92 -3.65164920e+04 5.60224055e+04 -2.57230061e+04 | -3.65164920e+04 5.60224055e+04 -2.57230061e+04 93 -1.02438446e+04 -9.22221766e+03 -2.19049561e+02 | -1.02438446e+04 -9.22221766e+03 -2.19049561e+02 94 -1.73353303e+04 -7.52208155e+05 -3.49005761e+05 | -1.73353303e+04 -7.52208155e+05 -3.49005761e+05 95 -5.04013422e+05 3.16175241e+05 2.12030762e+05 | -5.04013422e+05 3.16175241e+05 2.12030762e+05 96 2.44408462e+05 1.03048947e+04 -2.07719786e+05 | 2.44408462e+05 1.03048947e+04 -2.07719786e+05 97 1.05281774e+03 6.06613330e+01 9.39156822e+02 | 1.05281774e+03 6.06613330e+01 9.39156822e+02 98 2.38735601e+01 2.29520606e+01 -8.39540405e+01 | 2.38735601e+01 2.29520606e+01 -8.39540405e+01 99 1.25629345e+01 -7.18882913e+02 1.02309385e+03 | 1.25629345e+01 -7.18882913e+02 1.02309385e+03 100 -3.78959817e+03 -6.84561925e+03 9.61925494e+03 | -3.78959817e+03 -6.84561925e+03 9.61925494e+03 101 -2.54696659e+04 6.62587096e+03 3.05798347e+04 | -2.54696659e+04 6.62587096e+03 3.05798347e+04 102 -2.16422475e+05 6.50377186e+02 2.42700725e+05 | -2.16422475e+05 6.50377186e+02 2.42700725e+05 103 -1.13834283e+05 -6.52581884e+04 1.39202736e+04 | -1.13834283e+05 -6.52581884e+04 1.39202736e+04 104 -6.65374772e+03 6.97743553e+03 1.40717407e+04 | -6.65374772e+03 6.97743553e+03 1.40717407e+04 105 2.30540974e+03 3.44281488e+03 6.60538252e+02 | 2.30540974e+03 3.44281488e+03 6.60538252e+02 106 9.84128309e+03 2.14633381e+03 3.51404436e+03 | 9.84128309e+03 2.14633381e+03 3.51404436e+03 107 5.94790990e+03 -5.25543845e+05 -4.71429602e+05 | 5.94790990e+03 -5.25543845e+05 -4.71429602e+05 108 -1.01425722e+03 4.74343788e+02 -2.44154208e+03 | -1.01425722e+03 4.74343788e+02 -2.44154208e+03 109 9.56207687e+03 -1.96149167e+04 2.88499561e+04 | 9.56207687e+03 -1.96149167e+04 2.88499561e+04 110 1.09853100e+05 6.45052611e+04 -1.48798977e+04 | 1.09853100e+05 6.45052611e+04 -1.48798977e+04 111 -4.92572086e+03 5.89683193e+02 4.14423962e+03 | -4.92572086e+03 5.89683193e+02 4.14423962e+03 112 1.09174981e+04 5.27404997e+05 4.81733950e+05 | 1.09174981e+04 5.27404997e+05 4.81733950e+05 113 6.71991979e+03 8.17767008e+04 -8.20832902e+04 | 6.71991979e+03 8.17767008e+04 -8.20832902e+04 114 2.25344044e+04 -9.91288793e+04 7.93519776e+04 | 2.25344044e+04 -9.91288793e+04 7.93519776e+04 115 1.31608485e+04 -1.02107845e+05 9.38217253e+04 | 1.31608485e+04 -1.02107845e+05 9.38217253e+04 116 -1.83146013e+03 1.43338711e+02 -2.36519532e+03 | -1.83146013e+03 1.43338711e+02 -2.36519532e+03 117 3.34139069e+04 -2.72347841e+04 -1.83988774e+04 | 3.34139069e+04 -2.72347841e+04 -1.83988774e+04 118 6.98773985e+03 -1.71184921e+04 -4.00101193e+04 | 6.98773985e+03 -1.71184921e+04 -4.00101193e+04 119 -4.29435354e+04 9.44009109e+03 1.52944243e+03 | -4.29435354e+04 9.44009109e+03 1.52944243e+03 120 -2.65016861e+03 1.04342217e+05 -1.37302362e+05 | -2.65016861e+03 1.04342217e+05 -1.37302362e+05 121 3.14745418e+01 -1.62830109e+01 7.17172835e+01 | 3.14745418e+01 -1.62830109e+01 7.17172835e+01 122 -2.92622107e+03 -2.92920643e+02 2.93027201e+03 | -2.92622107e+03 -2.92920643e+02 2.93027201e+03 123 5.13796935e+05 4.34205410e+05 1.30169739e+05 | 5.13796935e+05 4.34205410e+05 1.30169739e+05 124 -3.65164920e+04 5.60224055e+04 -2.57230061e+04 | -3.65164920e+04 5.60224055e+04 -2.57230061e+04 125 -1.02438446e+04 -9.22221766e+03 -2.19049561e+02 | -1.02438446e+04 -9.22221766e+03 -2.19049561e+02 126 -1.73353303e+04 -7.52208155e+05 -3.49005761e+05 | -1.73353303e+04 -7.52208155e+05 -3.49005761e+05 127 -5.04013422e+05 3.16175241e+05 2.12030762e+05 | -5.04013422e+05 3.16175241e+05 2.12030762e+05 128 2.44408462e+05 1.03048947e+04 -2.07719786e+05 | 2.44408462e+05 1.03048947e+04 -2.07719786e+05 129 1.05281774e+03 6.06613330e+01 9.39156822e+02 | 1.05281774e+03 6.06613330e+01 9.39156822e+02 130 2.38735601e+01 2.29520606e+01 -8.39540405e+01 | 2.38735601e+01 2.29520606e+01 -8.39540405e+01 131 1.25629345e+01 -7.18882913e+02 1.02309385e+03 | 1.25629345e+01 -7.18882913e+02 1.02309385e+03 132 -3.78959817e+03 -6.84561925e+03 9.61925494e+03 | -3.78959817e+03 -6.84561925e+03 9.61925494e+03 133 -2.54696659e+04 6.62587096e+03 3.05798347e+04 | -2.54696659e+04 6.62587096e+03 3.05798347e+04 134 -2.16422475e+05 6.50377186e+02 2.42700725e+05 | -2.16422475e+05 6.50377186e+02 2.42700725e+05 135 -1.13834283e+05 -6.52581884e+04 1.39202736e+04 | -1.13834283e+05 -6.52581884e+04 1.39202736e+04 136 -6.65374772e+03 6.97743553e+03 1.40717407e+04 | -6.65374772e+03 6.97743553e+03 1.40717407e+04 137 2.30540974e+03 3.44281488e+03 6.60538252e+02 | 2.30540974e+03 3.44281488e+03 6.60538252e+02 138 9.84128309e+03 2.14633381e+03 3.51404436e+03 | 9.84128309e+03 2.14633381e+03 3.51404436e+03 139 5.94790990e+03 -5.25543845e+05 -4.71429602e+05 | 5.94790990e+03 -5.25543845e+05 -4.71429602e+05 140 -1.01425722e+03 4.74343788e+02 -2.44154208e+03 | -1.01425722e+03 4.74343788e+02 -2.44154208e+03 141 9.56207687e+03 -1.96149167e+04 2.88499561e+04 | 9.56207687e+03 -1.96149167e+04 2.88499561e+04 142 1.09853100e+05 6.45052611e+04 -1.48798977e+04 | 1.09853100e+05 6.45052611e+04 -1.48798977e+04 143 -4.92572086e+03 5.89683193e+02 4.14423962e+03 | -4.92572086e+03 5.89683193e+02 4.14423962e+03 144 1.09174981e+04 5.27404997e+05 4.81733950e+05 | 1.09174981e+04 5.27404997e+05 4.81733950e+05 145 6.71991979e+03 8.17767008e+04 -8.20832902e+04 | 6.71991979e+03 8.17767008e+04 -8.20832902e+04 146 2.25344044e+04 -9.91288793e+04 7.93519776e+04 | 2.25344044e+04 -9.91288793e+04 7.93519776e+04 147 1.31608485e+04 -1.02107845e+05 9.38217253e+04 | 1.31608485e+04 -1.02107845e+05 9.38217253e+04 148 -1.83146013e+03 1.43338711e+02 -2.36519532e+03 | -1.83146013e+03 1.43338711e+02 -2.36519532e+03 149 3.34139069e+04 -2.72347841e+04 -1.83988774e+04 | 3.34139069e+04 -2.72347841e+04 -1.83988774e+04 150 6.98773985e+03 -1.71184921e+04 -4.00101193e+04 | 6.98773985e+03 -1.71184921e+04 -4.00101193e+04 151 -4.29435354e+04 9.44009109e+03 1.52944243e+03 | -4.29435354e+04 9.44009109e+03 1.52944243e+03 152 -2.65016861e+03 1.04342217e+05 -1.37302362e+05 | -2.65016861e+03 1.04342217e+05 -1.37302362e+05 153 3.14745418e+01 -1.62830109e+01 7.17172835e+01 | 3.14745418e+01 -1.62830109e+01 7.17172835e+01 154 -2.92622107e+03 -2.92920643e+02 2.93027201e+03 | -2.92622107e+03 -2.92920643e+02 2.93027201e+03 155 5.13796935e+05 4.34205410e+05 1.30169739e+05 | 5.13796935e+05 4.34205410e+05 1.30169739e+05 156 -3.65164920e+04 5.60224055e+04 -2.57230061e+04 | -3.65164920e+04 5.60224055e+04 -2.57230061e+04 157 -1.02438446e+04 -9.22221766e+03 -2.19049561e+02 | -1.02438446e+04 -9.22221766e+03 -2.19049561e+02 158 -1.73353303e+04 -7.52208155e+05 -3.49005761e+05 | -1.73353303e+04 -7.52208155e+05 -3.49005761e+05 159 -5.04013422e+05 3.16175241e+05 2.12030762e+05 | -5.04013422e+05 3.16175241e+05 2.12030762e+05 160 2.44408462e+05 1.03048947e+04 -2.07719786e+05 | 2.44408462e+05 1.03048947e+04 -2.07719786e+05 161 1.05281774e+03 6.06613330e+01 9.39156822e+02 | 1.05281774e+03 6.06613330e+01 9.39156822e+02 162 2.38735601e+01 2.29520606e+01 -8.39540405e+01 | 2.38735601e+01 2.29520606e+01 -8.39540405e+01 163 1.25629345e+01 -7.18882913e+02 1.02309385e+03 | 1.25629345e+01 -7.18882913e+02 1.02309385e+03 164 -3.78959817e+03 -6.84561925e+03 9.61925494e+03 | -3.78959817e+03 -6.84561925e+03 9.61925494e+03 165 -2.54696659e+04 6.62587096e+03 3.05798347e+04 | -2.54696659e+04 6.62587096e+03 3.05798347e+04 166 -2.16422475e+05 6.50377186e+02 2.42700725e+05 | -2.16422475e+05 6.50377186e+02 2.42700725e+05 167 -1.13834283e+05 -6.52581884e+04 1.39202736e+04 | -1.13834283e+05 -6.52581884e+04 1.39202736e+04 168 -6.65374772e+03 6.97743553e+03 1.40717407e+04 | -6.65374772e+03 6.97743553e+03 1.40717407e+04 169 2.30540974e+03 3.44281488e+03 6.60538252e+02 | 2.30540974e+03 3.44281488e+03 6.60538252e+02 170 9.84128309e+03 2.14633381e+03 3.51404436e+03 | 9.84128309e+03 2.14633381e+03 3.51404436e+03 171 5.94790990e+03 -5.25543845e+05 -4.71429602e+05 | 5.94790990e+03 -5.25543845e+05 -4.71429602e+05 172 -1.01425722e+03 4.74343788e+02 -2.44154208e+03 | -1.01425722e+03 4.74343788e+02 -2.44154208e+03 173 9.56207687e+03 -1.96149167e+04 2.88499561e+04 | 9.56207687e+03 -1.96149167e+04 2.88499561e+04 174 1.09853100e+05 6.45052611e+04 -1.48798977e+04 | 1.09853100e+05 6.45052611e+04 -1.48798977e+04 175 -4.92572086e+03 5.89683193e+02 4.14423962e+03 | -4.92572086e+03 5.89683193e+02 4.14423962e+03 176 1.09174981e+04 5.27404997e+05 4.81733950e+05 | 1.09174981e+04 5.27404997e+05 4.81733950e+05 177 6.71991979e+03 8.17767008e+04 -8.20832902e+04 | 6.71991979e+03 8.17767008e+04 -8.20832902e+04 178 2.25344044e+04 -9.91288793e+04 7.93519776e+04 | 2.25344044e+04 -9.91288793e+04 7.93519776e+04 179 1.31608485e+04 -1.02107845e+05 9.38217253e+04 | 1.31608485e+04 -1.02107845e+05 9.38217253e+04 180 -1.83146013e+03 1.43338711e+02 -2.36519532e+03 | -1.83146013e+03 1.43338711e+02 -2.36519532e+03 181 3.34139069e+04 -2.72347841e+04 -1.83988774e+04 | 3.34139069e+04 -2.72347841e+04 -1.83988774e+04 182 6.98773985e+03 -1.71184921e+04 -4.00101193e+04 | 6.98773985e+03 -1.71184921e+04 -4.00101193e+04 183 -4.29435354e+04 9.44009109e+03 1.52944243e+03 | -4.29435354e+04 9.44009109e+03 1.52944243e+03 184 -2.65016861e+03 1.04342217e+05 -1.37302362e+05 | -2.65016861e+03 1.04342217e+05 -1.37302362e+05 185 3.14745418e+01 -1.62830109e+01 7.17172835e+01 | 3.14745418e+01 -1.62830109e+01 7.17172835e+01 186 -2.92622107e+03 -2.92920643e+02 2.93027201e+03 | -2.92622107e+03 -2.92920643e+02 2.93027201e+03 187 5.13796935e+05 4.34205410e+05 1.30169739e+05 | 5.13796935e+05 4.34205410e+05 1.30169739e+05 188 -3.65164920e+04 5.60224055e+04 -2.57230061e+04 | -3.65164920e+04 5.60224055e+04 -2.57230061e+04 189 -1.02438446e+04 -9.22221766e+03 -2.19049561e+02 | -1.02438446e+04 -9.22221766e+03 -2.19049561e+02 190 -1.73353303e+04 -7.52208155e+05 -3.49005761e+05 | -1.73353303e+04 -7.52208155e+05 -3.49005761e+05 191 -5.04013422e+05 3.16175241e+05 2.12030762e+05 | -5.04013422e+05 3.16175241e+05 2.12030762e+05 192 2.44408462e+05 1.03048947e+04 -2.07719786e+05 | 2.44408462e+05 1.03048947e+04 -2.07719786e+05 193 1.05281774e+03 6.06613330e+01 9.39156822e+02 | 1.05281774e+03 6.06613330e+01 9.39156822e+02 194 2.38735601e+01 2.29520606e+01 -8.39540405e+01 | 2.38735601e+01 2.29520606e+01 -8.39540405e+01 195 1.25629345e+01 -7.18882913e+02 1.02309385e+03 | 1.25629345e+01 -7.18882913e+02 1.02309385e+03 196 -3.78959817e+03 -6.84561925e+03 9.61925494e+03 | -3.78959817e+03 -6.84561925e+03 9.61925494e+03 197 -2.54696659e+04 6.62587096e+03 3.05798347e+04 | -2.54696659e+04 6.62587096e+03 3.05798347e+04 198 -2.16422475e+05 6.50377186e+02 2.42700725e+05 | -2.16422475e+05 6.50377186e+02 2.42700725e+05 199 -1.13834283e+05 -6.52581884e+04 1.39202736e+04 | -1.13834283e+05 -6.52581884e+04 1.39202736e+04 200 -6.65374772e+03 6.97743553e+03 1.40717407e+04 | -6.65374772e+03 6.97743553e+03 1.40717407e+04 201 2.30540974e+03 3.44281488e+03 6.60538252e+02 | 2.30540974e+03 3.44281488e+03 6.60538252e+02 202 9.84128309e+03 2.14633381e+03 3.51404436e+03 | 9.84128309e+03 2.14633381e+03 3.51404436e+03 203 5.94790990e+03 -5.25543845e+05 -4.71429602e+05 | 5.94790990e+03 -5.25543845e+05 -4.71429602e+05 204 -1.01425722e+03 4.74343788e+02 -2.44154208e+03 | -1.01425722e+03 4.74343788e+02 -2.44154208e+03 205 9.56207687e+03 -1.96149167e+04 2.88499561e+04 | 9.56207687e+03 -1.96149167e+04 2.88499561e+04 206 1.09853100e+05 6.45052611e+04 -1.48798977e+04 | 1.09853100e+05 6.45052611e+04 -1.48798977e+04 207 -4.92572086e+03 5.89683193e+02 4.14423962e+03 | -4.92572086e+03 5.89683193e+02 4.14423962e+03 208 1.09174981e+04 5.27404997e+05 4.81733950e+05 | 1.09174981e+04 5.27404997e+05 4.81733950e+05 209 6.71991979e+03 8.17767008e+04 -8.20832902e+04 | 6.71991979e+03 8.17767008e+04 -8.20832902e+04 210 2.25344044e+04 -9.91288793e+04 7.93519776e+04 | 2.25344044e+04 -9.91288793e+04 7.93519776e+04 211 1.31608485e+04 -1.02107845e+05 9.38217253e+04 | 1.31608485e+04 -1.02107845e+05 9.38217253e+04 212 -1.83146013e+03 1.43338711e+02 -2.36519532e+03 | -1.83146013e+03 1.43338711e+02 -2.36519532e+03 213 3.34139069e+04 -2.72347841e+04 -1.83988774e+04 | 3.34139069e+04 -2.72347841e+04 -1.83988774e+04 214 6.98773985e+03 -1.71184921e+04 -4.00101193e+04 | 6.98773985e+03 -1.71184921e+04 -4.00101193e+04 215 -4.29435354e+04 9.44009109e+03 1.52944243e+03 | -4.29435354e+04 9.44009109e+03 1.52944243e+03 216 -2.65016861e+03 1.04342217e+05 -1.37302362e+05 | -2.65016861e+03 1.04342217e+05 -1.37302362e+05 217 3.14745418e+01 -1.62830109e+01 7.17172835e+01 | 3.14745418e+01 -1.62830109e+01 7.17172835e+01 218 -2.92622107e+03 -2.92920643e+02 2.93027201e+03 | -2.92622107e+03 -2.92920643e+02 2.93027201e+03 219 5.13796935e+05 4.34205410e+05 1.30169739e+05 | 5.13796935e+05 4.34205410e+05 1.30169739e+05 220 -3.65164920e+04 5.60224055e+04 -2.57230061e+04 | -3.65164920e+04 5.60224055e+04 -2.57230061e+04 221 -1.02438446e+04 -9.22221766e+03 -2.19049561e+02 | -1.02438446e+04 -9.22221766e+03 -2.19049561e+02 222 -1.73353303e+04 -7.52208155e+05 -3.49005761e+05 | -1.73353303e+04 -7.52208155e+05 -3.49005761e+05 223 -5.04013422e+05 3.16175241e+05 2.12030762e+05 | -5.04013422e+05 3.16175241e+05 2.12030762e+05 224 2.44408462e+05 1.03048947e+04 -2.07719786e+05 | 2.44408462e+05 1.03048947e+04 -2.07719786e+05 225 1.05281774e+03 6.06613330e+01 9.39156822e+02 | 1.05281774e+03 6.06613330e+01 9.39156822e+02 226 2.38735601e+01 2.29520606e+01 -8.39540405e+01 | 2.38735601e+01 2.29520606e+01 -8.39540405e+01 227 1.25629345e+01 -7.18882913e+02 1.02309385e+03 | 1.25629345e+01 -7.18882913e+02 1.02309385e+03 228 -3.78959817e+03 -6.84561925e+03 9.61925494e+03 | -3.78959817e+03 -6.84561925e+03 9.61925494e+03 229 -2.54696659e+04 6.62587096e+03 3.05798347e+04 | -2.54696659e+04 6.62587096e+03 3.05798347e+04 230 -2.16422475e+05 6.50377186e+02 2.42700725e+05 | -2.16422475e+05 6.50377186e+02 2.42700725e+05 231 -1.13834283e+05 -6.52581884e+04 1.39202736e+04 | -1.13834283e+05 -6.52581884e+04 1.39202736e+04 232 -6.65374772e+03 6.97743553e+03 1.40717407e+04 | -6.65374772e+03 6.97743553e+03 1.40717407e+04 233 2.30540974e+03 3.44281488e+03 6.60538252e+02 | 2.30540974e+03 3.44281488e+03 6.60538252e+02 234 9.84128309e+03 2.14633381e+03 3.51404436e+03 | 9.84128309e+03 2.14633381e+03 3.51404436e+03 235 5.94790990e+03 -5.25543845e+05 -4.71429602e+05 | 5.94790990e+03 -5.25543845e+05 -4.71429602e+05 236 -1.01425722e+03 4.74343788e+02 -2.44154208e+03 | -1.01425722e+03 4.74343788e+02 -2.44154208e+03 237 9.56207687e+03 -1.96149167e+04 2.88499561e+04 | 9.56207687e+03 -1.96149167e+04 2.88499561e+04 238 1.09853100e+05 6.45052611e+04 -1.48798977e+04 | 1.09853100e+05 6.45052611e+04 -1.48798977e+04 239 -4.92572086e+03 5.89683193e+02 4.14423962e+03 | -4.92572086e+03 5.89683193e+02 4.14423962e+03 240 1.09174981e+04 5.27404997e+05 4.81733950e+05 | 1.09174981e+04 5.27404997e+05 4.81733950e+05 241 6.71991979e+03 8.17767008e+04 -8.20832902e+04 | 6.71991979e+03 8.17767008e+04 -8.20832902e+04 242 2.25344044e+04 -9.91288793e+04 7.93519776e+04 | 2.25344044e+04 -9.91288793e+04 7.93519776e+04 243 1.31608485e+04 -1.02107845e+05 9.38217253e+04 | 1.31608485e+04 -1.02107845e+05 9.38217253e+04 244 -1.83146013e+03 1.43338711e+02 -2.36519532e+03 | -1.83146013e+03 1.43338711e+02 -2.36519532e+03 245 3.34139069e+04 -2.72347841e+04 -1.83988774e+04 | 3.34139069e+04 -2.72347841e+04 -1.83988774e+04 246 6.98773985e+03 -1.71184921e+04 -4.00101193e+04 | 6.98773985e+03 -1.71184921e+04 -4.00101193e+04 247 -4.29435354e+04 9.44009109e+03 1.52944243e+03 | -4.29435354e+04 9.44009109e+03 1.52944243e+03 248 -2.65016861e+03 1.04342217e+05 -1.37302362e+05 | -2.65016861e+03 1.04342217e+05 -1.37302362e+05 249 3.14745418e+01 -1.62830109e+01 7.17172835e+01 | 3.14745418e+01 -1.62830109e+01 7.17172835e+01 250 -2.92622107e+03 -2.92920643e+02 2.93027201e+03 | -2.92622107e+03 -2.92920643e+02 2.93027201e+03 251 5.13796935e+05 4.34205410e+05 1.30169739e+05 | 5.13796935e+05 4.34205410e+05 1.30169739e+05 252 -3.65164920e+04 5.60224055e+04 -2.57230061e+04 | -3.65164920e+04 5.60224055e+04 -2.57230061e+04 253 -1.02438446e+04 -9.22221766e+03 -2.19049561e+02 | -1.02438446e+04 -9.22221766e+03 -2.19049561e+02 254 -1.73353303e+04 -7.52208155e+05 -3.49005761e+05 | -1.73353303e+04 -7.52208155e+05 -3.49005761e+05 255 -5.04013422e+05 3.16175241e+05 2.12030762e+05 | -5.04013422e+05 3.16175241e+05 2.12030762e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb, PBC = TTF (Configuration in file "config-BrClCsFIKLiNaRb-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)) = 391785.9554044784 2^p V(r_1,...,r_N) = 391785.95540447946 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.12941163e+03 1.84402206e+03 -2.57188945e+03 | -2.12941163e+03 1.84402206e+03 -2.57188945e+03 1 -6.58877281e+03 -1.25374624e+03 -1.22255597e+04 | -6.58877281e+03 -1.25374624e+03 -1.22255597e+04 2 1.27852688e+04 2.36158372e+04 3.08524030e+04 | 1.27852688e+04 2.36158372e+04 3.08524030e+04 3 -1.65303745e+04 3.55919526e+04 -2.87038135e+04 | -1.65303745e+04 3.55919526e+04 -2.87038135e+04 4 6.58652290e+02 6.50663583e+02 5.32437331e+01 | 6.58652290e+02 6.50663583e+02 5.32437331e+01 5 3.65781383e+03 -2.55562801e+03 -8.57343288e+02 | 3.65781383e+03 -2.55562801e+03 -8.57343288e+02 6 -2.62481130e+04 1.38383306e+04 -1.64548851e+04 | -2.62481130e+04 1.38383306e+04 -1.64548851e+04 7 1.04401807e+04 -3.18993480e+04 -1.92402467e+04 | 1.04401807e+04 -3.18993480e+04 -1.92402467e+04 8 -1.74036605e+03 -6.26595155e+03 -4.63192283e+03 | -1.74036605e+03 -6.26595155e+03 -4.63192283e+03 9 2.45185140e+04 -1.52319745e+04 -6.71717292e+04 | 2.45185140e+04 -1.52319745e+04 -6.71717292e+04 10 -6.02304596e+02 -7.54911818e+03 3.82864900e+03 | -6.02304596e+02 -7.54911818e+03 3.82864900e+03 11 -1.14074533e+04 -1.08705572e+04 3.36502206e+04 | -1.14074533e+04 -1.08705572e+04 3.36502206e+04 12 -2.21650475e+05 -1.94531487e+05 3.36199982e+04 | -2.21650475e+05 -1.94531487e+05 3.36199982e+04 13 2.18010082e+05 1.92147952e+05 -3.65022467e+04 | 2.18010082e+05 1.92147952e+05 -3.65022467e+04 14 3.21841852e+02 4.57723509e+01 1.66553699e+02 | 3.21841852e+02 4.57723509e+01 1.66553699e+02 15 8.46121410e+02 -5.61864788e+03 -3.06239166e+03 | 8.46121410e+02 -5.61864788e+03 -3.06239166e+03 16 1.46867515e+04 -2.27078040e+04 3.83755433e+04 | 1.46867515e+04 -2.27078040e+04 3.83755433e+04 17 3.30972852e+02 -3.00042145e+02 1.48687934e+02 | 3.30972852e+02 -3.00042145e+02 1.48687934e+02 18 2.12138530e+03 1.42958608e+02 4.53829177e+03 | 2.12138530e+03 1.42958608e+02 4.53829177e+03 19 -4.20717995e+04 -2.44406252e+04 4.63343000e+03 | -4.20717995e+04 -2.44406252e+04 4.63343000e+03 20 -1.96543840e+03 5.02488849e+03 2.84508704e+02 | -1.96543840e+03 5.02488849e+03 2.84508704e+02 21 -6.92508766e+01 4.66196536e+01 -3.07007627e+01 | -6.92508766e+01 4.66196536e+01 -3.07007627e+01 22 3.49480318e+04 6.18381867e+04 1.65047997e+04 | 3.49480318e+04 6.18381867e+04 1.65047997e+04 23 -1.83727821e+02 -1.60185389e+01 1.72430391e+02 | -1.83727821e+02 -1.60185389e+01 1.72430391e+02 24 -1.74985039e+01 -1.31836527e+02 -4.12939482e+01 | -1.74985039e+01 -1.31836527e+02 -4.12939482e+01 25 1.28944621e+03 -1.45540773e+03 1.07226535e+03 | 1.28944621e+03 -1.45540773e+03 1.07226535e+03 26 4.21353673e+04 2.46911426e+04 -4.07778127e+03 | 4.21353673e+04 2.46911426e+04 -4.07778127e+03 27 8.56864318e+03 -6.48506341e+03 -7.88531270e+02 | 8.56864318e+03 -6.48506341e+03 -7.88531270e+02 28 -4.09182746e+03 3.24884520e+04 3.15590566e+04 | -4.09182746e+03 3.24884520e+04 3.15590566e+04 29 4.37177243e+02 -6.45617257e+03 6.51036151e+03 | 4.37177243e+02 -6.45617257e+03 6.51036151e+03 30 1.29504950e+02 9.68205082e+01 1.30740766e+00 | 1.29504950e+02 9.68205082e+01 1.30740766e+00 31 -4.05889427e+04 -5.42941704e+04 -9.61141556e+03 | -4.05889427e+04 -5.42941704e+04 -9.61141556e+03 32 -2.12941163e+03 1.84402206e+03 -2.57188945e+03 | -2.12941163e+03 1.84402206e+03 -2.57188945e+03 33 -6.58877281e+03 -1.25374624e+03 -1.22255597e+04 | -6.58877281e+03 -1.25374624e+03 -1.22255597e+04 34 1.27852688e+04 2.36158372e+04 3.08524030e+04 | 1.27852688e+04 2.36158372e+04 3.08524030e+04 35 -1.65303745e+04 3.55919526e+04 -2.87038135e+04 | -1.65303745e+04 3.55919526e+04 -2.87038135e+04 36 6.58652290e+02 6.50663583e+02 5.32437331e+01 | 6.58652290e+02 6.50663583e+02 5.32437331e+01 37 3.65781383e+03 -2.55562801e+03 -8.57343288e+02 | 3.65781383e+03 -2.55562801e+03 -8.57343288e+02 38 -2.62481130e+04 1.38383306e+04 -1.64548851e+04 | -2.62481130e+04 1.38383306e+04 -1.64548851e+04 39 1.04401807e+04 -3.18993480e+04 -1.92402467e+04 | 1.04401807e+04 -3.18993480e+04 -1.92402467e+04 40 -1.74036605e+03 -6.26595155e+03 -4.63192283e+03 | -1.74036605e+03 -6.26595155e+03 -4.63192283e+03 41 2.45185140e+04 -1.52319745e+04 -6.71717292e+04 | 2.45185140e+04 -1.52319745e+04 -6.71717292e+04 42 -6.02304596e+02 -7.54911818e+03 3.82864900e+03 | -6.02304596e+02 -7.54911818e+03 3.82864900e+03 43 -1.14074533e+04 -1.08705572e+04 3.36502206e+04 | -1.14074533e+04 -1.08705572e+04 3.36502206e+04 44 -2.21650475e+05 -1.94531487e+05 3.36199982e+04 | -2.21650475e+05 -1.94531487e+05 3.36199982e+04 45 2.18010082e+05 1.92147952e+05 -3.65022467e+04 | 2.18010082e+05 1.92147952e+05 -3.65022467e+04 46 3.21841852e+02 4.57723509e+01 1.66553699e+02 | 3.21841852e+02 4.57723509e+01 1.66553699e+02 47 8.46121410e+02 -5.61864788e+03 -3.06239166e+03 | 8.46121410e+02 -5.61864788e+03 -3.06239166e+03 48 1.46867515e+04 -2.27078040e+04 3.83755433e+04 | 1.46867515e+04 -2.27078040e+04 3.83755433e+04 49 3.30972852e+02 -3.00042145e+02 1.48687934e+02 | 3.30972852e+02 -3.00042145e+02 1.48687934e+02 50 2.12138530e+03 1.42958608e+02 4.53829177e+03 | 2.12138530e+03 1.42958608e+02 4.53829177e+03 51 -4.20717995e+04 -2.44406252e+04 4.63343000e+03 | -4.20717995e+04 -2.44406252e+04 4.63343000e+03 52 -1.96543840e+03 5.02488849e+03 2.84508704e+02 | -1.96543840e+03 5.02488849e+03 2.84508704e+02 53 -6.92508766e+01 4.66196536e+01 -3.07007627e+01 | -6.92508766e+01 4.66196536e+01 -3.07007627e+01 54 3.49480318e+04 6.18381867e+04 1.65047997e+04 | 3.49480318e+04 6.18381867e+04 1.65047997e+04 55 -1.83727821e+02 -1.60185389e+01 1.72430391e+02 | -1.83727821e+02 -1.60185389e+01 1.72430391e+02 56 -1.74985039e+01 -1.31836527e+02 -4.12939482e+01 | -1.74985039e+01 -1.31836527e+02 -4.12939482e+01 57 1.28944621e+03 -1.45540773e+03 1.07226535e+03 | 1.28944621e+03 -1.45540773e+03 1.07226535e+03 58 4.21353673e+04 2.46911426e+04 -4.07778127e+03 | 4.21353673e+04 2.46911426e+04 -4.07778127e+03 59 8.56864318e+03 -6.48506341e+03 -7.88531270e+02 | 8.56864318e+03 -6.48506341e+03 -7.88531270e+02 60 -4.09182746e+03 3.24884520e+04 3.15590566e+04 | -4.09182746e+03 3.24884520e+04 3.15590566e+04 61 4.37177243e+02 -6.45617257e+03 6.51036151e+03 | 4.37177243e+02 -6.45617257e+03 6.51036151e+03 62 1.29504950e+02 9.68205082e+01 1.30740766e+00 | 1.29504950e+02 9.68205082e+01 1.30740766e+00 63 -4.05889427e+04 -5.42941704e+04 -9.61141556e+03 | -4.05889427e+04 -5.42941704e+04 -9.61141556e+03 64 -2.12941163e+03 1.84402206e+03 -2.57188945e+03 | -2.12941163e+03 1.84402206e+03 -2.57188945e+03 65 -6.58877281e+03 -1.25374624e+03 -1.22255597e+04 | -6.58877281e+03 -1.25374624e+03 -1.22255597e+04 66 1.27852688e+04 2.36158372e+04 3.08524030e+04 | 1.27852688e+04 2.36158372e+04 3.08524030e+04 67 -1.65303745e+04 3.55919526e+04 -2.87038135e+04 | -1.65303745e+04 3.55919526e+04 -2.87038135e+04 68 6.58652290e+02 6.50663583e+02 5.32437331e+01 | 6.58652290e+02 6.50663583e+02 5.32437331e+01 69 3.65781383e+03 -2.55562801e+03 -8.57343288e+02 | 3.65781383e+03 -2.55562801e+03 -8.57343288e+02 70 -2.62481130e+04 1.38383306e+04 -1.64548851e+04 | -2.62481130e+04 1.38383306e+04 -1.64548851e+04 71 1.04401807e+04 -3.18993480e+04 -1.92402467e+04 | 1.04401807e+04 -3.18993480e+04 -1.92402467e+04 72 -1.74036605e+03 -6.26595155e+03 -4.63192283e+03 | -1.74036605e+03 -6.26595155e+03 -4.63192283e+03 73 2.45185140e+04 -1.52319745e+04 -6.71717292e+04 | 2.45185140e+04 -1.52319745e+04 -6.71717292e+04 74 -6.02304596e+02 -7.54911818e+03 3.82864900e+03 | -6.02304596e+02 -7.54911818e+03 3.82864900e+03 75 -1.14074533e+04 -1.08705572e+04 3.36502206e+04 | -1.14074533e+04 -1.08705572e+04 3.36502206e+04 76 -2.21650475e+05 -1.94531487e+05 3.36199982e+04 | -2.21650475e+05 -1.94531487e+05 3.36199982e+04 77 2.18010082e+05 1.92147952e+05 -3.65022467e+04 | 2.18010082e+05 1.92147952e+05 -3.65022467e+04 78 3.21841852e+02 4.57723509e+01 1.66553699e+02 | 3.21841852e+02 4.57723509e+01 1.66553699e+02 79 8.46121410e+02 -5.61864788e+03 -3.06239166e+03 | 8.46121410e+02 -5.61864788e+03 -3.06239166e+03 80 1.46867515e+04 -2.27078040e+04 3.83755433e+04 | 1.46867515e+04 -2.27078040e+04 3.83755433e+04 81 3.30972852e+02 -3.00042145e+02 1.48687934e+02 | 3.30972852e+02 -3.00042145e+02 1.48687934e+02 82 2.12138530e+03 1.42958608e+02 4.53829177e+03 | 2.12138530e+03 1.42958608e+02 4.53829177e+03 83 -4.20717995e+04 -2.44406252e+04 4.63343000e+03 | -4.20717995e+04 -2.44406252e+04 4.63343000e+03 84 -1.96543840e+03 5.02488849e+03 2.84508704e+02 | -1.96543840e+03 5.02488849e+03 2.84508704e+02 85 -6.92508766e+01 4.66196536e+01 -3.07007627e+01 | -6.92508766e+01 4.66196536e+01 -3.07007627e+01 86 3.49480318e+04 6.18381867e+04 1.65047997e+04 | 3.49480318e+04 6.18381867e+04 1.65047997e+04 87 -1.83727821e+02 -1.60185389e+01 1.72430391e+02 | -1.83727821e+02 -1.60185389e+01 1.72430391e+02 88 -1.74985039e+01 -1.31836527e+02 -4.12939482e+01 | -1.74985039e+01 -1.31836527e+02 -4.12939482e+01 89 1.28944621e+03 -1.45540773e+03 1.07226535e+03 | 1.28944621e+03 -1.45540773e+03 1.07226535e+03 90 4.21353673e+04 2.46911426e+04 -4.07778127e+03 | 4.21353673e+04 2.46911426e+04 -4.07778127e+03 91 8.56864318e+03 -6.48506341e+03 -7.88531270e+02 | 8.56864318e+03 -6.48506341e+03 -7.88531270e+02 92 -4.09182746e+03 3.24884520e+04 3.15590566e+04 | -4.09182746e+03 3.24884520e+04 3.15590566e+04 93 4.37177243e+02 -6.45617257e+03 6.51036151e+03 | 4.37177243e+02 -6.45617257e+03 6.51036151e+03 94 1.29504950e+02 9.68205082e+01 1.30740766e+00 | 1.29504950e+02 9.68205082e+01 1.30740766e+00 95 -4.05889427e+04 -5.42941704e+04 -9.61141556e+03 | -4.05889427e+04 -5.42941704e+04 -9.61141556e+03 96 -2.12941163e+03 1.84402206e+03 -2.57188945e+03 | -2.12941163e+03 1.84402206e+03 -2.57188945e+03 97 -6.58877281e+03 -1.25374624e+03 -1.22255597e+04 | -6.58877281e+03 -1.25374624e+03 -1.22255597e+04 98 1.27852688e+04 2.36158372e+04 3.08524030e+04 | 1.27852688e+04 2.36158372e+04 3.08524030e+04 99 -1.65303745e+04 3.55919526e+04 -2.87038135e+04 | -1.65303745e+04 3.55919526e+04 -2.87038135e+04 100 6.58652290e+02 6.50663583e+02 5.32437331e+01 | 6.58652290e+02 6.50663583e+02 5.32437331e+01 101 3.65781383e+03 -2.55562801e+03 -8.57343288e+02 | 3.65781383e+03 -2.55562801e+03 -8.57343288e+02 102 -2.62481130e+04 1.38383306e+04 -1.64548851e+04 | -2.62481130e+04 1.38383306e+04 -1.64548851e+04 103 1.04401807e+04 -3.18993480e+04 -1.92402467e+04 | 1.04401807e+04 -3.18993480e+04 -1.92402467e+04 104 -1.74036605e+03 -6.26595155e+03 -4.63192283e+03 | -1.74036605e+03 -6.26595155e+03 -4.63192283e+03 105 2.45185140e+04 -1.52319745e+04 -6.71717292e+04 | 2.45185140e+04 -1.52319745e+04 -6.71717292e+04 106 -6.02304596e+02 -7.54911818e+03 3.82864900e+03 | -6.02304596e+02 -7.54911818e+03 3.82864900e+03 107 -1.14074533e+04 -1.08705572e+04 3.36502206e+04 | -1.14074533e+04 -1.08705572e+04 3.36502206e+04 108 -2.21650475e+05 -1.94531487e+05 3.36199982e+04 | -2.21650475e+05 -1.94531487e+05 3.36199982e+04 109 2.18010082e+05 1.92147952e+05 -3.65022467e+04 | 2.18010082e+05 1.92147952e+05 -3.65022467e+04 110 3.21841852e+02 4.57723509e+01 1.66553699e+02 | 3.21841852e+02 4.57723509e+01 1.66553699e+02 111 8.46121410e+02 -5.61864788e+03 -3.06239166e+03 | 8.46121410e+02 -5.61864788e+03 -3.06239166e+03 112 1.46867515e+04 -2.27078040e+04 3.83755433e+04 | 1.46867515e+04 -2.27078040e+04 3.83755433e+04 113 3.30972852e+02 -3.00042145e+02 1.48687934e+02 | 3.30972852e+02 -3.00042145e+02 1.48687934e+02 114 2.12138530e+03 1.42958608e+02 4.53829177e+03 | 2.12138530e+03 1.42958608e+02 4.53829177e+03 115 -4.20717995e+04 -2.44406252e+04 4.63343000e+03 | -4.20717995e+04 -2.44406252e+04 4.63343000e+03 116 -1.96543840e+03 5.02488849e+03 2.84508704e+02 | -1.96543840e+03 5.02488849e+03 2.84508704e+02 117 -6.92508766e+01 4.66196536e+01 -3.07007627e+01 | -6.92508766e+01 4.66196536e+01 -3.07007627e+01 118 3.49480318e+04 6.18381867e+04 1.65047997e+04 | 3.49480318e+04 6.18381867e+04 1.65047997e+04 119 -1.83727821e+02 -1.60185389e+01 1.72430391e+02 | -1.83727821e+02 -1.60185389e+01 1.72430391e+02 120 -1.74985039e+01 -1.31836527e+02 -4.12939482e+01 | -1.74985039e+01 -1.31836527e+02 -4.12939482e+01 121 1.28944621e+03 -1.45540773e+03 1.07226535e+03 | 1.28944621e+03 -1.45540773e+03 1.07226535e+03 122 4.21353673e+04 2.46911426e+04 -4.07778127e+03 | 4.21353673e+04 2.46911426e+04 -4.07778127e+03 123 8.56864318e+03 -6.48506341e+03 -7.88531270e+02 | 8.56864318e+03 -6.48506341e+03 -7.88531270e+02 124 -4.09182746e+03 3.24884520e+04 3.15590566e+04 | -4.09182746e+03 3.24884520e+04 3.15590566e+04 125 4.37177243e+02 -6.45617257e+03 6.51036151e+03 | 4.37177243e+02 -6.45617257e+03 6.51036151e+03 126 1.29504950e+02 9.68205082e+01 1.30740766e+00 | 1.29504950e+02 9.68205082e+01 1.30740766e+00 127 -4.05889427e+04 -5.42941704e+04 -9.61141556e+03 | -4.05889427e+04 -5.42941704e+04 -9.61141556e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb, PBC = TFT (Configuration in file "config-BrClCsFIKLiNaRb-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)) = 772571.7265586365 2^p V(r_1,...,r_N) = 772571.726558638 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.00737117e+04 -6.99531689e+03 2.67394587e+03 | 1.00737117e+04 -6.99531689e+03 2.67394587e+03 1 7.30368281e+03 -1.82906955e+02 5.71492255e+03 | 7.30368281e+03 -1.82906955e+02 5.71492255e+03 2 -8.25130111e+01 -9.80092713e+01 7.10944994e+01 | -8.25130111e+01 -9.80092713e+01 7.10944994e+01 3 4.58501888e+02 -1.97690459e+02 5.89382453e+02 | 4.58501888e+02 -1.97690459e+02 5.89382453e+02 4 -6.63519399e+02 -5.71390432e+01 -3.53843480e+02 | -6.63519399e+02 -5.71390432e+01 -3.53843480e+02 5 -6.09855709e+03 5.30031249e+04 -3.26467015e+04 | -6.09855709e+03 5.30031249e+04 -3.26467015e+04 6 -1.44369288e+03 -3.93349007e+04 4.29571658e+04 | -1.44369288e+03 -3.93349007e+04 4.29571658e+04 7 -1.38279238e+02 6.11800613e+01 -7.04222718e+01 | -1.38279238e+02 6.11800613e+01 -7.04222718e+01 8 6.02994626e+04 -1.93859878e+05 -1.19766449e+05 | 6.02994626e+04 -1.93859878e+05 -1.19766449e+05 9 3.18984032e+04 1.82053414e+03 -1.62192190e+04 | 3.18984032e+04 1.82053414e+03 -1.62192190e+04 10 4.76296084e+04 -4.68245345e+04 1.68474759e+04 | 4.76296084e+04 -4.68245345e+04 1.68474759e+04 11 -8.14134862e+04 2.57924268e+05 1.06669954e+05 | -8.14134862e+04 2.57924268e+05 1.06669954e+05 12 3.80827867e+01 6.39660603e+01 -2.53728995e+01 | 3.80827867e+01 6.39660603e+01 -2.53728995e+01 13 -1.78645349e+04 5.27229597e+04 3.96029333e+04 | -1.78645349e+04 5.27229597e+04 3.96029333e+04 14 1.12220533e+01 -7.66642855e+01 -1.56379333e+01 | 1.12220533e+01 -7.66642855e+01 -1.56379333e+01 15 -6.51418345e+01 2.46933829e+02 -7.47429375e+01 | -6.51418345e+01 2.46933829e+02 -7.47429375e+01 16 -2.79448368e+02 -1.17553074e+03 -1.08315411e+03 | -2.79448368e+02 -1.17553074e+03 -1.08315411e+03 17 -9.53583012e+01 3.71004725e+02 -1.66058073e+03 | -9.53583012e+01 3.71004725e+02 -1.66058073e+03 18 4.07344517e+04 -3.62179659e+04 -1.82542322e+03 | 4.07344517e+04 -3.62179659e+04 -1.82542322e+03 19 -4.20936010e+04 3.67871943e+04 -1.61300591e+03 | -4.20936010e+04 3.67871943e+04 -1.61300591e+03 20 1.57641591e+01 -1.84378714e+01 -1.34301454e+01 | 1.57641591e+01 -1.84378714e+01 -1.34301454e+01 21 2.53879694e+03 -8.20385997e+03 2.85910731e+02 | 2.53879694e+03 -8.20385997e+03 2.85910731e+02 22 -2.98595117e+03 -9.68765394e+03 -9.78894193e+03 | -2.98595117e+03 -9.68765394e+03 -9.78894193e+03 23 -1.77630443e+03 -2.46191160e+02 -1.86739444e+03 | -1.77630443e+03 -2.46191160e+02 -1.86739444e+03 24 1.41410430e+04 -1.63354421e+04 9.22844831e+03 | 1.41410430e+04 -1.63354421e+04 9.22844831e+03 25 1.25162502e+05 1.91262955e+04 -1.60198690e+05 | 1.25162502e+05 1.91262955e+04 -1.60198690e+05 26 -2.34503271e+04 -1.06093149e+04 2.70386528e+04 | -2.34503271e+04 -1.06093149e+04 2.70386528e+04 27 -1.25862882e+05 -1.17199161e+04 1.51000101e+05 | -1.25862882e+05 -1.17199161e+04 1.51000101e+05 28 -3.98817768e+05 3.79062448e+04 -5.07686712e+05 | -3.98817768e+05 3.79062448e+04 -5.07686712e+05 29 -4.44226243e+04 7.25638846e+03 2.43423901e+04 | -4.44226243e+04 7.25638846e+03 2.43423901e+04 30 4.09602346e+05 -8.78350425e+04 4.27522298e+05 | 4.09602346e+05 -8.78350425e+04 4.27522298e+05 31 -2.35358977e+03 2.38630025e+03 3.65045284e+02 | -2.35358977e+03 2.38630025e+03 3.65045284e+02 32 1.00737117e+04 -6.99531689e+03 2.67394587e+03 | 1.00737117e+04 -6.99531689e+03 2.67394587e+03 33 7.30368281e+03 -1.82906955e+02 5.71492255e+03 | 7.30368281e+03 -1.82906955e+02 5.71492255e+03 34 -8.25130111e+01 -9.80092713e+01 7.10944994e+01 | -8.25130111e+01 -9.80092713e+01 7.10944994e+01 35 4.58501888e+02 -1.97690459e+02 5.89382453e+02 | 4.58501888e+02 -1.97690459e+02 5.89382453e+02 36 -6.63519399e+02 -5.71390432e+01 -3.53843480e+02 | -6.63519399e+02 -5.71390432e+01 -3.53843480e+02 37 -6.09855709e+03 5.30031249e+04 -3.26467015e+04 | -6.09855709e+03 5.30031249e+04 -3.26467015e+04 38 -1.44369288e+03 -3.93349007e+04 4.29571658e+04 | -1.44369288e+03 -3.93349007e+04 4.29571658e+04 39 -1.38279238e+02 6.11800613e+01 -7.04222718e+01 | -1.38279238e+02 6.11800613e+01 -7.04222718e+01 40 6.02994626e+04 -1.93859878e+05 -1.19766449e+05 | 6.02994626e+04 -1.93859878e+05 -1.19766449e+05 41 3.18984032e+04 1.82053414e+03 -1.62192190e+04 | 3.18984032e+04 1.82053414e+03 -1.62192190e+04 42 4.76296084e+04 -4.68245345e+04 1.68474759e+04 | 4.76296084e+04 -4.68245345e+04 1.68474759e+04 43 -8.14134862e+04 2.57924268e+05 1.06669954e+05 | -8.14134862e+04 2.57924268e+05 1.06669954e+05 44 3.80827867e+01 6.39660603e+01 -2.53728995e+01 | 3.80827867e+01 6.39660603e+01 -2.53728995e+01 45 -1.78645349e+04 5.27229597e+04 3.96029333e+04 | -1.78645349e+04 5.27229597e+04 3.96029333e+04 46 1.12220533e+01 -7.66642855e+01 -1.56379333e+01 | 1.12220533e+01 -7.66642855e+01 -1.56379333e+01 47 -6.51418345e+01 2.46933829e+02 -7.47429375e+01 | -6.51418345e+01 2.46933829e+02 -7.47429375e+01 48 -2.79448368e+02 -1.17553074e+03 -1.08315411e+03 | -2.79448368e+02 -1.17553074e+03 -1.08315411e+03 49 -9.53583012e+01 3.71004725e+02 -1.66058073e+03 | -9.53583012e+01 3.71004725e+02 -1.66058073e+03 50 4.07344517e+04 -3.62179659e+04 -1.82542322e+03 | 4.07344517e+04 -3.62179659e+04 -1.82542322e+03 51 -4.20936010e+04 3.67871943e+04 -1.61300591e+03 | -4.20936010e+04 3.67871943e+04 -1.61300591e+03 52 1.57641591e+01 -1.84378714e+01 -1.34301454e+01 | 1.57641591e+01 -1.84378714e+01 -1.34301454e+01 53 2.53879694e+03 -8.20385997e+03 2.85910731e+02 | 2.53879694e+03 -8.20385997e+03 2.85910731e+02 54 -2.98595117e+03 -9.68765394e+03 -9.78894193e+03 | -2.98595117e+03 -9.68765394e+03 -9.78894193e+03 55 -1.77630443e+03 -2.46191160e+02 -1.86739444e+03 | -1.77630443e+03 -2.46191160e+02 -1.86739444e+03 56 1.41410430e+04 -1.63354421e+04 9.22844831e+03 | 1.41410430e+04 -1.63354421e+04 9.22844831e+03 57 1.25162502e+05 1.91262955e+04 -1.60198690e+05 | 1.25162502e+05 1.91262955e+04 -1.60198690e+05 58 -2.34503271e+04 -1.06093149e+04 2.70386528e+04 | -2.34503271e+04 -1.06093149e+04 2.70386528e+04 59 -1.25862882e+05 -1.17199161e+04 1.51000101e+05 | -1.25862882e+05 -1.17199161e+04 1.51000101e+05 60 -3.98817768e+05 3.79062448e+04 -5.07686712e+05 | -3.98817768e+05 3.79062448e+04 -5.07686712e+05 61 -4.44226243e+04 7.25638846e+03 2.43423901e+04 | -4.44226243e+04 7.25638846e+03 2.43423901e+04 62 4.09602346e+05 -8.78350425e+04 4.27522298e+05 | 4.09602346e+05 -8.78350425e+04 4.27522298e+05 63 -2.35358977e+03 2.38630025e+03 3.65045284e+02 | -2.35358977e+03 2.38630025e+03 3.65045284e+02 64 1.00737117e+04 -6.99531689e+03 2.67394587e+03 | 1.00737117e+04 -6.99531689e+03 2.67394587e+03 65 7.30368281e+03 -1.82906955e+02 5.71492255e+03 | 7.30368281e+03 -1.82906955e+02 5.71492255e+03 66 -8.25130111e+01 -9.80092713e+01 7.10944994e+01 | -8.25130111e+01 -9.80092713e+01 7.10944994e+01 67 4.58501888e+02 -1.97690459e+02 5.89382453e+02 | 4.58501888e+02 -1.97690459e+02 5.89382453e+02 68 -6.63519399e+02 -5.71390432e+01 -3.53843480e+02 | -6.63519399e+02 -5.71390432e+01 -3.53843480e+02 69 -6.09855709e+03 5.30031249e+04 -3.26467015e+04 | -6.09855709e+03 5.30031249e+04 -3.26467015e+04 70 -1.44369288e+03 -3.93349007e+04 4.29571658e+04 | -1.44369288e+03 -3.93349007e+04 4.29571658e+04 71 -1.38279238e+02 6.11800613e+01 -7.04222718e+01 | -1.38279238e+02 6.11800613e+01 -7.04222718e+01 72 6.02994626e+04 -1.93859878e+05 -1.19766449e+05 | 6.02994626e+04 -1.93859878e+05 -1.19766449e+05 73 3.18984032e+04 1.82053414e+03 -1.62192190e+04 | 3.18984032e+04 1.82053414e+03 -1.62192190e+04 74 4.76296084e+04 -4.68245345e+04 1.68474759e+04 | 4.76296084e+04 -4.68245345e+04 1.68474759e+04 75 -8.14134862e+04 2.57924268e+05 1.06669954e+05 | -8.14134862e+04 2.57924268e+05 1.06669954e+05 76 3.80827867e+01 6.39660603e+01 -2.53728995e+01 | 3.80827867e+01 6.39660603e+01 -2.53728995e+01 77 -1.78645349e+04 5.27229597e+04 3.96029333e+04 | -1.78645349e+04 5.27229597e+04 3.96029333e+04 78 1.12220533e+01 -7.66642855e+01 -1.56379333e+01 | 1.12220533e+01 -7.66642855e+01 -1.56379333e+01 79 -6.51418345e+01 2.46933829e+02 -7.47429375e+01 | -6.51418345e+01 2.46933829e+02 -7.47429375e+01 80 -2.79448368e+02 -1.17553074e+03 -1.08315411e+03 | -2.79448368e+02 -1.17553074e+03 -1.08315411e+03 81 -9.53583012e+01 3.71004725e+02 -1.66058073e+03 | -9.53583012e+01 3.71004725e+02 -1.66058073e+03 82 4.07344517e+04 -3.62179659e+04 -1.82542322e+03 | 4.07344517e+04 -3.62179659e+04 -1.82542322e+03 83 -4.20936010e+04 3.67871943e+04 -1.61300591e+03 | -4.20936010e+04 3.67871943e+04 -1.61300591e+03 84 1.57641591e+01 -1.84378714e+01 -1.34301454e+01 | 1.57641591e+01 -1.84378714e+01 -1.34301454e+01 85 2.53879694e+03 -8.20385997e+03 2.85910731e+02 | 2.53879694e+03 -8.20385997e+03 2.85910731e+02 86 -2.98595117e+03 -9.68765394e+03 -9.78894193e+03 | -2.98595117e+03 -9.68765394e+03 -9.78894193e+03 87 -1.77630443e+03 -2.46191160e+02 -1.86739444e+03 | -1.77630443e+03 -2.46191160e+02 -1.86739444e+03 88 1.41410430e+04 -1.63354421e+04 9.22844831e+03 | 1.41410430e+04 -1.63354421e+04 9.22844831e+03 89 1.25162502e+05 1.91262955e+04 -1.60198690e+05 | 1.25162502e+05 1.91262955e+04 -1.60198690e+05 90 -2.34503271e+04 -1.06093149e+04 2.70386528e+04 | -2.34503271e+04 -1.06093149e+04 2.70386528e+04 91 -1.25862882e+05 -1.17199161e+04 1.51000101e+05 | -1.25862882e+05 -1.17199161e+04 1.51000101e+05 92 -3.98817768e+05 3.79062448e+04 -5.07686712e+05 | -3.98817768e+05 3.79062448e+04 -5.07686712e+05 93 -4.44226243e+04 7.25638846e+03 2.43423901e+04 | -4.44226243e+04 7.25638846e+03 2.43423901e+04 94 4.09602346e+05 -8.78350425e+04 4.27522298e+05 | 4.09602346e+05 -8.78350425e+04 4.27522298e+05 95 -2.35358977e+03 2.38630025e+03 3.65045284e+02 | -2.35358977e+03 2.38630025e+03 3.65045284e+02 96 1.00737117e+04 -6.99531689e+03 2.67394587e+03 | 1.00737117e+04 -6.99531689e+03 2.67394587e+03 97 7.30368281e+03 -1.82906955e+02 5.71492255e+03 | 7.30368281e+03 -1.82906955e+02 5.71492255e+03 98 -8.25130111e+01 -9.80092713e+01 7.10944994e+01 | -8.25130111e+01 -9.80092713e+01 7.10944994e+01 99 4.58501888e+02 -1.97690459e+02 5.89382453e+02 | 4.58501888e+02 -1.97690459e+02 5.89382453e+02 100 -6.63519399e+02 -5.71390432e+01 -3.53843480e+02 | -6.63519399e+02 -5.71390432e+01 -3.53843480e+02 101 -6.09855709e+03 5.30031249e+04 -3.26467015e+04 | -6.09855709e+03 5.30031249e+04 -3.26467015e+04 102 -1.44369288e+03 -3.93349007e+04 4.29571658e+04 | -1.44369288e+03 -3.93349007e+04 4.29571658e+04 103 -1.38279238e+02 6.11800613e+01 -7.04222718e+01 | -1.38279238e+02 6.11800613e+01 -7.04222718e+01 104 6.02994626e+04 -1.93859878e+05 -1.19766449e+05 | 6.02994626e+04 -1.93859878e+05 -1.19766449e+05 105 3.18984032e+04 1.82053414e+03 -1.62192190e+04 | 3.18984032e+04 1.82053414e+03 -1.62192190e+04 106 4.76296084e+04 -4.68245345e+04 1.68474759e+04 | 4.76296084e+04 -4.68245345e+04 1.68474759e+04 107 -8.14134862e+04 2.57924268e+05 1.06669954e+05 | -8.14134862e+04 2.57924268e+05 1.06669954e+05 108 3.80827867e+01 6.39660603e+01 -2.53728995e+01 | 3.80827867e+01 6.39660603e+01 -2.53728995e+01 109 -1.78645349e+04 5.27229597e+04 3.96029333e+04 | -1.78645349e+04 5.27229597e+04 3.96029333e+04 110 1.12220533e+01 -7.66642855e+01 -1.56379333e+01 | 1.12220533e+01 -7.66642855e+01 -1.56379333e+01 111 -6.51418345e+01 2.46933829e+02 -7.47429375e+01 | -6.51418345e+01 2.46933829e+02 -7.47429375e+01 112 -2.79448368e+02 -1.17553074e+03 -1.08315411e+03 | -2.79448368e+02 -1.17553074e+03 -1.08315411e+03 113 -9.53583012e+01 3.71004725e+02 -1.66058073e+03 | -9.53583012e+01 3.71004725e+02 -1.66058073e+03 114 4.07344517e+04 -3.62179659e+04 -1.82542322e+03 | 4.07344517e+04 -3.62179659e+04 -1.82542322e+03 115 -4.20936010e+04 3.67871943e+04 -1.61300591e+03 | -4.20936010e+04 3.67871943e+04 -1.61300591e+03 116 1.57641591e+01 -1.84378714e+01 -1.34301454e+01 | 1.57641591e+01 -1.84378714e+01 -1.34301454e+01 117 2.53879694e+03 -8.20385997e+03 2.85910731e+02 | 2.53879694e+03 -8.20385997e+03 2.85910731e+02 118 -2.98595117e+03 -9.68765394e+03 -9.78894193e+03 | -2.98595117e+03 -9.68765394e+03 -9.78894193e+03 119 -1.77630443e+03 -2.46191160e+02 -1.86739444e+03 | -1.77630443e+03 -2.46191160e+02 -1.86739444e+03 120 1.41410430e+04 -1.63354421e+04 9.22844831e+03 | 1.41410430e+04 -1.63354421e+04 9.22844831e+03 121 1.25162502e+05 1.91262955e+04 -1.60198690e+05 | 1.25162502e+05 1.91262955e+04 -1.60198690e+05 122 -2.34503271e+04 -1.06093149e+04 2.70386528e+04 | -2.34503271e+04 -1.06093149e+04 2.70386528e+04 123 -1.25862882e+05 -1.17199161e+04 1.51000101e+05 | -1.25862882e+05 -1.17199161e+04 1.51000101e+05 124 -3.98817768e+05 3.79062448e+04 -5.07686712e+05 | -3.98817768e+05 3.79062448e+04 -5.07686712e+05 125 -4.44226243e+04 7.25638846e+03 2.43423901e+04 | -4.44226243e+04 7.25638846e+03 2.43423901e+04 126 4.09602346e+05 -8.78350425e+04 4.27522298e+05 | 4.09602346e+05 -8.78350425e+04 4.27522298e+05 127 -2.35358977e+03 2.38630025e+03 3.65045284e+02 | -2.35358977e+03 2.38630025e+03 3.65045284e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb, PBC = TFF (Configuration in file "config-BrClCsFIKLiNaRb-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)) = 717468.0743530563 2^p V(r_1,...,r_N) = 717468.0743530515 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.82330710e+01 -2.60049503e+02 -4.53482934e+02 | -1.82330710e+01 -2.60049503e+02 -4.53482934e+02 1 -6.08303434e+02 -3.98278829e+02 -1.42657258e+02 | -6.08303434e+02 -3.98278829e+02 -1.42657258e+02 2 3.39929644e+03 -2.33696068e+04 -3.80622002e+04 | 3.39929644e+03 -2.33696068e+04 -3.80622002e+04 3 -4.36158814e+01 1.55672001e+02 1.32997803e+02 | -4.36158814e+01 1.55672001e+02 1.32997803e+02 4 -1.45580014e+02 -2.11891715e+02 -1.49783359e+02 | -1.45580014e+02 -2.11891715e+02 -1.49783359e+02 5 1.61409735e+03 -5.18348336e+03 -2.62200132e+03 | 1.61409735e+03 -5.18348336e+03 -2.62200132e+03 6 7.43377637e+01 -6.87679024e+02 3.57111902e+02 | 7.43377637e+01 -6.87679024e+02 3.57111902e+02 7 4.91718991e+03 -1.84402186e+04 -1.74798511e+04 | 4.91718991e+03 -1.84402186e+04 -1.74798511e+04 8 -2.00938236e+02 -5.94483199e+01 -2.55082926e+02 | -2.00938236e+02 -5.94483199e+01 -2.55082926e+02 9 -6.46626685e+04 4.85436842e+04 -4.37957774e+04 | -6.46626685e+04 4.85436842e+04 -4.37957774e+04 10 -1.93993058e+06 -3.08176551e+05 1.49926682e+06 | -1.93993058e+06 -3.08176551e+05 1.49926682e+06 11 -3.69050278e+03 9.90444809e+02 2.58456110e+03 | -3.69050278e+03 9.90444809e+02 2.58456110e+03 12 1.62131126e+06 3.65895037e+04 -1.48823593e+06 | 1.62131126e+06 3.65895037e+04 -1.48823593e+06 13 -5.05158109e+01 1.24626284e+02 -1.69196587e+02 | -5.05158109e+01 1.24626284e+02 -1.69196587e+02 14 2.47225120e+03 4.29206817e+03 2.05300116e+03 | 2.47225120e+03 4.29206817e+03 2.05300116e+03 15 3.86189748e+05 2.30351855e+05 2.55267651e+04 | 3.86189748e+05 2.30351855e+05 2.55267651e+04 16 1.18505761e+01 -3.57451878e+01 8.09107559e+00 | 1.18505761e+01 -3.57451878e+01 8.09107559e+00 17 -5.89103158e+04 8.11181308e+04 6.85550521e+03 | -5.89103158e+04 8.11181308e+04 6.85550521e+03 18 -4.34422002e+03 -2.11236483e+04 2.33139000e+04 | -4.34422002e+03 -2.11236483e+04 2.33139000e+04 19 4.96613311e+01 -1.40347182e+02 2.56823743e+02 | 4.96613311e+01 -1.40347182e+02 2.56823743e+02 20 -1.30485681e+05 -3.59396852e+04 -1.49605413e+05 | -1.30485681e+05 -3.59396852e+04 -1.49605413e+05 21 1.42902618e+02 3.58733410e+01 5.04851599e+01 | 1.42902618e+02 3.58733410e+01 5.04851599e+01 22 1.99592839e+05 -2.05799326e+04 1.59943708e+05 | 1.99592839e+05 -2.05799326e+04 1.59943708e+05 23 2.23206394e+05 -2.89102449e+05 2.27038137e+04 | 2.23206394e+05 -2.89102449e+05 2.27038137e+04 24 -3.56432873e+02 1.07729477e+02 2.92517974e+02 | -3.56432873e+02 1.07729477e+02 2.92517974e+02 25 9.99449560e+01 9.67908113e+01 1.75013604e+01 | 9.99449560e+01 9.67908113e+01 1.75013604e+01 26 -2.38032237e+05 3.04823572e+05 -1.91688337e+04 | -2.38032237e+05 3.04823572e+05 -1.91688337e+04 27 -5.22847868e+01 1.54303450e+02 1.71579709e+02 | -5.22847868e+01 1.54303450e+02 1.71579709e+02 28 -3.27714815e+03 1.40173212e+04 1.68835727e+04 | -3.27714815e+03 1.40173212e+04 1.68835727e+04 29 -4.16969966e+01 5.61037249e+01 2.31501181e+01 | -4.16969966e+01 5.61037249e+01 2.31501181e+01 30 5.29113576e+02 5.16938874e+02 1.73347959e+02 | 5.29113576e+02 5.16938874e+02 1.73347959e+02 31 1.24006694e+03 1.73439728e+03 -4.75045713e+02 | 1.24006694e+03 1.73439728e+03 -4.75045713e+02 32 -1.82330710e+01 -2.60049503e+02 -4.53482934e+02 | -1.82330710e+01 -2.60049503e+02 -4.53482934e+02 33 -6.08303434e+02 -3.98278829e+02 -1.42657258e+02 | -6.08303434e+02 -3.98278829e+02 -1.42657258e+02 34 3.39929644e+03 -2.33696068e+04 -3.80622002e+04 | 3.39929644e+03 -2.33696068e+04 -3.80622002e+04 35 -4.36158814e+01 1.55672001e+02 1.32997803e+02 | -4.36158814e+01 1.55672001e+02 1.32997803e+02 36 -1.45580014e+02 -2.11891715e+02 -1.49783359e+02 | -1.45580014e+02 -2.11891715e+02 -1.49783359e+02 37 1.61409735e+03 -5.18348336e+03 -2.62200132e+03 | 1.61409735e+03 -5.18348336e+03 -2.62200132e+03 38 7.43377637e+01 -6.87679024e+02 3.57111902e+02 | 7.43377637e+01 -6.87679024e+02 3.57111902e+02 39 4.91718991e+03 -1.84402186e+04 -1.74798511e+04 | 4.91718991e+03 -1.84402186e+04 -1.74798511e+04 40 -2.00938236e+02 -5.94483199e+01 -2.55082926e+02 | -2.00938236e+02 -5.94483199e+01 -2.55082926e+02 41 -6.46626685e+04 4.85436842e+04 -4.37957774e+04 | -6.46626685e+04 4.85436842e+04 -4.37957774e+04 42 -1.93993058e+06 -3.08176551e+05 1.49926682e+06 | -1.93993058e+06 -3.08176551e+05 1.49926682e+06 43 -3.69050278e+03 9.90444809e+02 2.58456110e+03 | -3.69050278e+03 9.90444809e+02 2.58456110e+03 44 1.62131126e+06 3.65895037e+04 -1.48823593e+06 | 1.62131126e+06 3.65895037e+04 -1.48823593e+06 45 -5.05158109e+01 1.24626284e+02 -1.69196587e+02 | -5.05158109e+01 1.24626284e+02 -1.69196587e+02 46 2.47225120e+03 4.29206817e+03 2.05300116e+03 | 2.47225120e+03 4.29206817e+03 2.05300116e+03 47 3.86189748e+05 2.30351855e+05 2.55267651e+04 | 3.86189748e+05 2.30351855e+05 2.55267651e+04 48 1.18505761e+01 -3.57451878e+01 8.09107559e+00 | 1.18505761e+01 -3.57451878e+01 8.09107559e+00 49 -5.89103158e+04 8.11181308e+04 6.85550521e+03 | -5.89103158e+04 8.11181308e+04 6.85550521e+03 50 -4.34422002e+03 -2.11236483e+04 2.33139000e+04 | -4.34422002e+03 -2.11236483e+04 2.33139000e+04 51 4.96613311e+01 -1.40347182e+02 2.56823743e+02 | 4.96613311e+01 -1.40347182e+02 2.56823743e+02 52 -1.30485681e+05 -3.59396852e+04 -1.49605413e+05 | -1.30485681e+05 -3.59396852e+04 -1.49605413e+05 53 1.42902618e+02 3.58733410e+01 5.04851599e+01 | 1.42902618e+02 3.58733410e+01 5.04851599e+01 54 1.99592839e+05 -2.05799326e+04 1.59943708e+05 | 1.99592839e+05 -2.05799326e+04 1.59943708e+05 55 2.23206394e+05 -2.89102449e+05 2.27038137e+04 | 2.23206394e+05 -2.89102449e+05 2.27038137e+04 56 -3.56432873e+02 1.07729477e+02 2.92517974e+02 | -3.56432873e+02 1.07729477e+02 2.92517974e+02 57 9.99449560e+01 9.67908113e+01 1.75013604e+01 | 9.99449560e+01 9.67908113e+01 1.75013604e+01 58 -2.38032237e+05 3.04823572e+05 -1.91688337e+04 | -2.38032237e+05 3.04823572e+05 -1.91688337e+04 59 -5.22847868e+01 1.54303450e+02 1.71579709e+02 | -5.22847868e+01 1.54303450e+02 1.71579709e+02 60 -3.27714815e+03 1.40173212e+04 1.68835727e+04 | -3.27714815e+03 1.40173212e+04 1.68835727e+04 61 -4.16969966e+01 5.61037249e+01 2.31501181e+01 | -4.16969966e+01 5.61037249e+01 2.31501181e+01 62 5.29113576e+02 5.16938874e+02 1.73347959e+02 | 5.29113576e+02 5.16938874e+02 1.73347959e+02 63 1.24006694e+03 1.73439728e+03 -4.75045713e+02 | 1.24006694e+03 1.73439728e+03 -4.75045713e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb, PBC = FTT (Configuration in file "config-BrClCsFIKLiNaRb-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)) = 2657097.0014738212 2^p V(r_1,...,r_N) = 2657097.001473833 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.48611532e+04 4.92667134e+03 -3.10861456e+04 | -2.48611532e+04 4.92667134e+03 -3.10861456e+04 1 6.12646211e+04 -6.00660570e+04 -2.17611159e+04 | 6.12646211e+04 -6.00660570e+04 -2.17611159e+04 2 4.33151866e+05 -3.82938906e+05 4.94614590e+04 | 4.33151866e+05 -3.82938906e+05 4.94614590e+04 3 -4.59516848e+05 3.50282659e+05 -2.64480607e+04 | -4.59516848e+05 3.50282659e+05 -2.64480607e+04 4 2.87005525e+03 4.48575596e+03 -9.05384874e+02 | 2.87005525e+03 4.48575596e+03 -9.05384874e+02 5 1.43428089e+02 -6.19243324e+01 -8.43264250e-01 | 1.43428089e+02 -6.19243324e+01 -8.43264250e-01 6 9.89776120e+03 3.81237106e+04 3.30038406e+04 | 9.89776120e+03 3.81237106e+04 3.30038406e+04 7 1.71628213e+04 9.70712498e+03 -3.25735506e+03 | 1.71628213e+04 9.70712498e+03 -3.25735506e+03 8 -6.19119893e+04 8.57595213e+04 1.61934184e+04 | -6.19119893e+04 8.57595213e+04 1.61934184e+04 9 -4.52380738e+04 3.40711143e+04 -7.78071076e+04 | -4.52380738e+04 3.40711143e+04 -7.78071076e+04 10 -2.13256545e+02 3.22653089e+03 3.17096610e+03 | -2.13256545e+02 3.22653089e+03 3.17096610e+03 11 -2.20689730e+03 1.31579488e+03 -2.12152601e+02 | -2.20689730e+03 1.31579488e+03 -2.12152601e+02 12 8.11316539e+04 -3.09942232e+06 1.23584608e+06 | 8.11316539e+04 -3.09942232e+06 1.23584608e+06 13 5.37060098e+05 7.59318048e+05 2.26155885e+05 | 5.37060098e+05 7.59318048e+05 2.26155885e+05 14 6.42550437e+02 -4.51635921e+02 -1.97007117e+02 | 6.42550437e+02 -4.51635921e+02 -1.97007117e+02 15 4.35563798e+04 -3.62026085e+04 7.70682722e+04 | 4.35563798e+04 -3.62026085e+04 7.70682722e+04 16 -4.80977897e+04 2.51740358e+05 -1.90786286e+05 | -4.80977897e+04 2.51740358e+05 -1.90786286e+05 17 1.39722445e+03 1.05288579e+04 -4.29918697e+03 | 1.39722445e+03 1.05288579e+04 -4.29918697e+03 18 -5.02453795e+01 -9.73786232e+00 4.32269267e+01 | -5.02453795e+01 -9.73786232e+00 4.32269267e+01 19 -9.59368925e+02 -1.31385601e+04 -1.15994343e+04 | -9.59368925e+02 -1.31385601e+04 -1.15994343e+04 20 -3.88917695e+03 2.01434733e+04 2.28228911e+03 | -3.88917695e+03 2.01434733e+04 2.28228911e+03 21 7.53279988e+01 -1.39870852e+02 -6.09713078e+01 | 7.53279988e+01 -1.39870852e+02 -6.09713078e+01 22 6.17047247e+01 9.56621339e+01 -7.49577951e+01 | 6.17047247e+01 9.56621339e+01 -7.49577951e+01 23 1.89500976e+04 -5.16509493e+03 2.01284937e+04 | 1.89500976e+04 -5.16509493e+03 2.01284937e+04 24 1.77546457e+03 -2.42380667e+04 -1.63021276e+04 | 1.77546457e+03 -2.42380667e+04 -1.63021276e+04 25 5.39502548e+05 1.03538025e+04 -6.08032138e+05 | 5.39502548e+05 1.03538025e+04 -6.08032138e+05 26 9.23122099e+02 3.67323492e+02 7.58580281e+02 | 9.23122099e+02 3.67323492e+02 7.58580281e+02 27 -4.97241482e+05 -2.39018117e+05 8.19637359e+05 | -4.97241482e+05 -2.39018117e+05 8.19637359e+05 28 -1.81813155e+02 -1.16243707e+01 -2.97324427e+02 | -1.81813155e+02 -1.16243707e+01 -2.97324427e+02 29 2.04696115e+04 -1.64798939e+04 7.22080015e+02 | 2.04696115e+04 -1.64798939e+04 7.22080015e+02 30 -2.29356912e+02 -6.32077908e+03 4.98235987e+03 | -2.29356912e+02 -6.32077908e+03 4.98235987e+03 31 -6.25438885e+05 2.29921879e+06 -1.49632671e+06 | -6.25438885e+05 2.29921879e+06 -1.49632671e+06 32 -2.48611532e+04 4.92667134e+03 -3.10861456e+04 | -2.48611532e+04 4.92667134e+03 -3.10861456e+04 33 6.12646211e+04 -6.00660570e+04 -2.17611159e+04 | 6.12646211e+04 -6.00660570e+04 -2.17611159e+04 34 4.33151866e+05 -3.82938906e+05 4.94614590e+04 | 4.33151866e+05 -3.82938906e+05 4.94614590e+04 35 -4.59516848e+05 3.50282659e+05 -2.64480607e+04 | -4.59516848e+05 3.50282659e+05 -2.64480607e+04 36 2.87005525e+03 4.48575596e+03 -9.05384874e+02 | 2.87005525e+03 4.48575596e+03 -9.05384874e+02 37 1.43428089e+02 -6.19243324e+01 -8.43264250e-01 | 1.43428089e+02 -6.19243324e+01 -8.43264250e-01 38 9.89776120e+03 3.81237106e+04 3.30038406e+04 | 9.89776120e+03 3.81237106e+04 3.30038406e+04 39 1.71628213e+04 9.70712498e+03 -3.25735506e+03 | 1.71628213e+04 9.70712498e+03 -3.25735506e+03 40 -6.19119893e+04 8.57595213e+04 1.61934184e+04 | -6.19119893e+04 8.57595213e+04 1.61934184e+04 41 -4.52380738e+04 3.40711143e+04 -7.78071076e+04 | -4.52380738e+04 3.40711143e+04 -7.78071076e+04 42 -2.13256545e+02 3.22653089e+03 3.17096610e+03 | -2.13256545e+02 3.22653089e+03 3.17096610e+03 43 -2.20689730e+03 1.31579488e+03 -2.12152601e+02 | -2.20689730e+03 1.31579488e+03 -2.12152601e+02 44 8.11316539e+04 -3.09942232e+06 1.23584608e+06 | 8.11316539e+04 -3.09942232e+06 1.23584608e+06 45 5.37060098e+05 7.59318048e+05 2.26155885e+05 | 5.37060098e+05 7.59318048e+05 2.26155885e+05 46 6.42550437e+02 -4.51635921e+02 -1.97007117e+02 | 6.42550437e+02 -4.51635921e+02 -1.97007117e+02 47 4.35563798e+04 -3.62026085e+04 7.70682722e+04 | 4.35563798e+04 -3.62026085e+04 7.70682722e+04 48 -4.80977897e+04 2.51740358e+05 -1.90786286e+05 | -4.80977897e+04 2.51740358e+05 -1.90786286e+05 49 1.39722445e+03 1.05288579e+04 -4.29918697e+03 | 1.39722445e+03 1.05288579e+04 -4.29918697e+03 50 -5.02453795e+01 -9.73786232e+00 4.32269267e+01 | -5.02453795e+01 -9.73786232e+00 4.32269267e+01 51 -9.59368925e+02 -1.31385601e+04 -1.15994343e+04 | -9.59368925e+02 -1.31385601e+04 -1.15994343e+04 52 -3.88917695e+03 2.01434733e+04 2.28228911e+03 | -3.88917695e+03 2.01434733e+04 2.28228911e+03 53 7.53279988e+01 -1.39870852e+02 -6.09713078e+01 | 7.53279988e+01 -1.39870852e+02 -6.09713078e+01 54 6.17047247e+01 9.56621339e+01 -7.49577951e+01 | 6.17047247e+01 9.56621339e+01 -7.49577951e+01 55 1.89500976e+04 -5.16509493e+03 2.01284937e+04 | 1.89500976e+04 -5.16509493e+03 2.01284937e+04 56 1.77546457e+03 -2.42380667e+04 -1.63021276e+04 | 1.77546457e+03 -2.42380667e+04 -1.63021276e+04 57 5.39502548e+05 1.03538025e+04 -6.08032138e+05 | 5.39502548e+05 1.03538025e+04 -6.08032138e+05 58 9.23122099e+02 3.67323492e+02 7.58580281e+02 | 9.23122099e+02 3.67323492e+02 7.58580281e+02 59 -4.97241482e+05 -2.39018117e+05 8.19637359e+05 | -4.97241482e+05 -2.39018117e+05 8.19637359e+05 60 -1.81813155e+02 -1.16243707e+01 -2.97324427e+02 | -1.81813155e+02 -1.16243707e+01 -2.97324427e+02 61 2.04696115e+04 -1.64798939e+04 7.22080015e+02 | 2.04696115e+04 -1.64798939e+04 7.22080015e+02 62 -2.29356912e+02 -6.32077908e+03 4.98235987e+03 | -2.29356912e+02 -6.32077908e+03 4.98235987e+03 63 -6.25438885e+05 2.29921879e+06 -1.49632671e+06 | -6.25438885e+05 2.29921879e+06 -1.49632671e+06 64 -2.48611532e+04 4.92667134e+03 -3.10861456e+04 | -2.48611532e+04 4.92667134e+03 -3.10861456e+04 65 6.12646211e+04 -6.00660570e+04 -2.17611159e+04 | 6.12646211e+04 -6.00660570e+04 -2.17611159e+04 66 4.33151866e+05 -3.82938906e+05 4.94614590e+04 | 4.33151866e+05 -3.82938906e+05 4.94614590e+04 67 -4.59516848e+05 3.50282659e+05 -2.64480607e+04 | -4.59516848e+05 3.50282659e+05 -2.64480607e+04 68 2.87005525e+03 4.48575596e+03 -9.05384874e+02 | 2.87005525e+03 4.48575596e+03 -9.05384874e+02 69 1.43428089e+02 -6.19243324e+01 -8.43264250e-01 | 1.43428089e+02 -6.19243324e+01 -8.43264250e-01 70 9.89776120e+03 3.81237106e+04 3.30038406e+04 | 9.89776120e+03 3.81237106e+04 3.30038406e+04 71 1.71628213e+04 9.70712498e+03 -3.25735506e+03 | 1.71628213e+04 9.70712498e+03 -3.25735506e+03 72 -6.19119893e+04 8.57595213e+04 1.61934184e+04 | -6.19119893e+04 8.57595213e+04 1.61934184e+04 73 -4.52380738e+04 3.40711143e+04 -7.78071076e+04 | -4.52380738e+04 3.40711143e+04 -7.78071076e+04 74 -2.13256545e+02 3.22653089e+03 3.17096610e+03 | -2.13256545e+02 3.22653089e+03 3.17096610e+03 75 -2.20689730e+03 1.31579488e+03 -2.12152601e+02 | -2.20689730e+03 1.31579488e+03 -2.12152601e+02 76 8.11316539e+04 -3.09942232e+06 1.23584608e+06 | 8.11316539e+04 -3.09942232e+06 1.23584608e+06 77 5.37060098e+05 7.59318048e+05 2.26155885e+05 | 5.37060098e+05 7.59318048e+05 2.26155885e+05 78 6.42550437e+02 -4.51635921e+02 -1.97007117e+02 | 6.42550437e+02 -4.51635921e+02 -1.97007117e+02 79 4.35563798e+04 -3.62026085e+04 7.70682722e+04 | 4.35563798e+04 -3.62026085e+04 7.70682722e+04 80 -4.80977897e+04 2.51740358e+05 -1.90786286e+05 | -4.80977897e+04 2.51740358e+05 -1.90786286e+05 81 1.39722445e+03 1.05288579e+04 -4.29918697e+03 | 1.39722445e+03 1.05288579e+04 -4.29918697e+03 82 -5.02453795e+01 -9.73786232e+00 4.32269267e+01 | -5.02453795e+01 -9.73786232e+00 4.32269267e+01 83 -9.59368925e+02 -1.31385601e+04 -1.15994343e+04 | -9.59368925e+02 -1.31385601e+04 -1.15994343e+04 84 -3.88917695e+03 2.01434733e+04 2.28228911e+03 | -3.88917695e+03 2.01434733e+04 2.28228911e+03 85 7.53279988e+01 -1.39870852e+02 -6.09713078e+01 | 7.53279988e+01 -1.39870852e+02 -6.09713078e+01 86 6.17047247e+01 9.56621339e+01 -7.49577951e+01 | 6.17047247e+01 9.56621339e+01 -7.49577951e+01 87 1.89500976e+04 -5.16509493e+03 2.01284937e+04 | 1.89500976e+04 -5.16509493e+03 2.01284937e+04 88 1.77546457e+03 -2.42380667e+04 -1.63021276e+04 | 1.77546457e+03 -2.42380667e+04 -1.63021276e+04 89 5.39502548e+05 1.03538025e+04 -6.08032138e+05 | 5.39502548e+05 1.03538025e+04 -6.08032138e+05 90 9.23122099e+02 3.67323492e+02 7.58580281e+02 | 9.23122099e+02 3.67323492e+02 7.58580281e+02 91 -4.97241482e+05 -2.39018117e+05 8.19637359e+05 | -4.97241482e+05 -2.39018117e+05 8.19637359e+05 92 -1.81813155e+02 -1.16243707e+01 -2.97324427e+02 | -1.81813155e+02 -1.16243707e+01 -2.97324427e+02 93 2.04696115e+04 -1.64798939e+04 7.22080015e+02 | 2.04696115e+04 -1.64798939e+04 7.22080015e+02 94 -2.29356912e+02 -6.32077908e+03 4.98235987e+03 | -2.29356912e+02 -6.32077908e+03 4.98235987e+03 95 -6.25438885e+05 2.29921879e+06 -1.49632671e+06 | -6.25438885e+05 2.29921879e+06 -1.49632671e+06 96 -2.48611532e+04 4.92667134e+03 -3.10861456e+04 | -2.48611532e+04 4.92667134e+03 -3.10861456e+04 97 6.12646211e+04 -6.00660570e+04 -2.17611159e+04 | 6.12646211e+04 -6.00660570e+04 -2.17611159e+04 98 4.33151866e+05 -3.82938906e+05 4.94614590e+04 | 4.33151866e+05 -3.82938906e+05 4.94614590e+04 99 -4.59516848e+05 3.50282659e+05 -2.64480607e+04 | -4.59516848e+05 3.50282659e+05 -2.64480607e+04 100 2.87005525e+03 4.48575596e+03 -9.05384874e+02 | 2.87005525e+03 4.48575596e+03 -9.05384874e+02 101 1.43428089e+02 -6.19243324e+01 -8.43264250e-01 | 1.43428089e+02 -6.19243324e+01 -8.43264250e-01 102 9.89776120e+03 3.81237106e+04 3.30038406e+04 | 9.89776120e+03 3.81237106e+04 3.30038406e+04 103 1.71628213e+04 9.70712498e+03 -3.25735506e+03 | 1.71628213e+04 9.70712498e+03 -3.25735506e+03 104 -6.19119893e+04 8.57595213e+04 1.61934184e+04 | -6.19119893e+04 8.57595213e+04 1.61934184e+04 105 -4.52380738e+04 3.40711143e+04 -7.78071076e+04 | -4.52380738e+04 3.40711143e+04 -7.78071076e+04 106 -2.13256545e+02 3.22653089e+03 3.17096610e+03 | -2.13256545e+02 3.22653089e+03 3.17096610e+03 107 -2.20689730e+03 1.31579488e+03 -2.12152601e+02 | -2.20689730e+03 1.31579488e+03 -2.12152601e+02 108 8.11316539e+04 -3.09942232e+06 1.23584608e+06 | 8.11316539e+04 -3.09942232e+06 1.23584608e+06 109 5.37060098e+05 7.59318048e+05 2.26155885e+05 | 5.37060098e+05 7.59318048e+05 2.26155885e+05 110 6.42550437e+02 -4.51635921e+02 -1.97007117e+02 | 6.42550437e+02 -4.51635921e+02 -1.97007117e+02 111 4.35563798e+04 -3.62026085e+04 7.70682722e+04 | 4.35563798e+04 -3.62026085e+04 7.70682722e+04 112 -4.80977897e+04 2.51740358e+05 -1.90786286e+05 | -4.80977897e+04 2.51740358e+05 -1.90786286e+05 113 1.39722445e+03 1.05288579e+04 -4.29918697e+03 | 1.39722445e+03 1.05288579e+04 -4.29918697e+03 114 -5.02453795e+01 -9.73786232e+00 4.32269267e+01 | -5.02453795e+01 -9.73786232e+00 4.32269267e+01 115 -9.59368925e+02 -1.31385601e+04 -1.15994343e+04 | -9.59368925e+02 -1.31385601e+04 -1.15994343e+04 116 -3.88917695e+03 2.01434733e+04 2.28228911e+03 | -3.88917695e+03 2.01434733e+04 2.28228911e+03 117 7.53279988e+01 -1.39870852e+02 -6.09713078e+01 | 7.53279988e+01 -1.39870852e+02 -6.09713078e+01 118 6.17047247e+01 9.56621339e+01 -7.49577951e+01 | 6.17047247e+01 9.56621339e+01 -7.49577951e+01 119 1.89500976e+04 -5.16509493e+03 2.01284937e+04 | 1.89500976e+04 -5.16509493e+03 2.01284937e+04 120 1.77546457e+03 -2.42380667e+04 -1.63021276e+04 | 1.77546457e+03 -2.42380667e+04 -1.63021276e+04 121 5.39502548e+05 1.03538025e+04 -6.08032138e+05 | 5.39502548e+05 1.03538025e+04 -6.08032138e+05 122 9.23122099e+02 3.67323492e+02 7.58580281e+02 | 9.23122099e+02 3.67323492e+02 7.58580281e+02 123 -4.97241482e+05 -2.39018117e+05 8.19637359e+05 | -4.97241482e+05 -2.39018117e+05 8.19637359e+05 124 -1.81813155e+02 -1.16243707e+01 -2.97324427e+02 | -1.81813155e+02 -1.16243707e+01 -2.97324427e+02 125 2.04696115e+04 -1.64798939e+04 7.22080015e+02 | 2.04696115e+04 -1.64798939e+04 7.22080015e+02 126 -2.29356912e+02 -6.32077908e+03 4.98235987e+03 | -2.29356912e+02 -6.32077908e+03 4.98235987e+03 127 -6.25438885e+05 2.29921879e+06 -1.49632671e+06 | -6.25438885e+05 2.29921879e+06 -1.49632671e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb, PBC = FTF (Configuration in file "config-BrClCsFIKLiNaRb-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)) = 424439.4472558761 2^p V(r_1,...,r_N) = 424439.4472558759 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.54075003e+03 2.11034191e+03 -7.68164110e+02 | -1.54075003e+03 2.11034191e+03 -7.68164110e+02 1 -1.15310384e+04 -7.04252284e+03 -1.21376016e+04 | -1.15310384e+04 -7.04252284e+03 -1.21376016e+04 2 1.08186691e+04 2.59403126e+05 2.32449018e+05 | 1.08186691e+04 2.59403126e+05 2.32449018e+05 3 -1.22518703e+02 -2.05570330e+02 1.27769508e+02 | -1.22518703e+02 -2.05570330e+02 1.27769508e+02 4 2.12156455e+04 -1.34230035e+04 -1.58639520e+04 | 2.12156455e+04 -1.34230035e+04 -1.58639520e+04 5 1.93613942e+04 2.81882398e+04 -2.79637506e+04 | 1.93613942e+04 2.81882398e+04 -2.79637506e+04 6 -9.15541091e+03 -2.32280859e+04 2.84112606e+04 | -9.15541091e+03 -2.32280859e+04 2.84112606e+04 7 -1.19723709e+03 2.35152987e+03 1.26169441e+03 | -1.19723709e+03 2.35152987e+03 1.26169441e+03 8 -1.83959910e+05 -6.54113881e+04 -1.41513230e+05 | -1.83959910e+05 -6.54113881e+04 -1.41513230e+05 9 -1.52088833e+05 -2.25385295e+05 -3.78982665e+05 | -1.52088833e+05 -2.25385295e+05 -3.78982665e+05 10 1.23118220e+05 5.15809220e+04 1.51875827e+05 | 1.23118220e+05 5.15809220e+04 1.51875827e+05 11 -1.90093575e+04 -1.30247089e+04 1.16633003e+03 | -1.90093575e+04 -1.30247089e+04 1.16633003e+03 12 1.01433176e+04 -4.40081125e+03 -4.90470232e+03 | 1.01433176e+04 -4.40081125e+03 -4.90470232e+03 13 9.63070827e+02 -7.42039413e+02 -1.77320095e+03 | 9.63070827e+02 -7.42039413e+02 -1.77320095e+03 14 1.02885738e+02 -8.37215212e+02 1.27709703e+03 | 1.02885738e+02 -8.37215212e+02 1.27709703e+03 15 2.44873861e+05 2.31360275e+05 -1.49382369e+05 | 2.44873861e+05 2.31360275e+05 -1.49382369e+05 16 -2.46905401e+02 -1.50320921e+04 -1.82299882e+04 | -2.46905401e+02 -1.50320921e+04 -1.82299882e+04 17 6.26153266e+00 -3.75274230e+01 -3.06600769e+01 | 6.26153266e+00 -3.75274230e+01 -3.06600769e+01 18 3.65502866e+04 -3.51720603e+04 1.11253023e+04 | 3.65502866e+04 -3.51720603e+04 1.11253023e+04 19 -4.12552020e+04 5.59716488e+04 3.31914763e+03 | -4.12552020e+04 5.59716488e+04 3.31914763e+03 20 -6.12814803e+04 -1.27700642e+05 -1.61491286e+05 | -6.12814803e+04 -1.27700642e+05 -1.61491286e+05 21 2.04113108e+04 -1.98064220e+03 -3.15632617e+04 | 2.04113108e+04 -1.98064220e+03 -3.15632617e+04 22 1.08121494e+02 -4.41024982e+01 1.93442631e+02 | 1.08121494e+02 -4.41024982e+01 1.93442631e+02 23 -1.99052906e+04 5.88254390e+04 1.96640243e+05 | -1.99052906e+04 5.88254390e+04 1.96640243e+05 24 -2.95991239e+03 5.19964614e+02 -3.18736715e+03 | -2.95991239e+03 5.19964614e+02 -3.18736715e+03 25 -5.97490170e+02 -8.81123994e+02 2.12472006e+03 | -5.97490170e+02 -8.81123994e+02 2.12472006e+03 26 2.39140231e+03 6.38725640e+02 2.86281862e+03 | 2.39140231e+03 6.38725640e+02 2.86281862e+03 27 6.90423498e+02 -7.48303073e+03 5.73311840e+03 | 6.90423498e+02 -7.48303073e+03 5.73311840e+03 28 -5.18791222e+04 -2.22376985e+05 3.09250672e+05 | -5.18791222e+04 -2.22376985e+05 3.09250672e+05 29 1.24556787e+02 -1.44083635e+02 1.37452087e+02 | 1.24556787e+02 -1.44083635e+02 1.37452087e+02 30 6.43749205e+04 7.16088257e+04 -3.44966417e+03 | 6.43749205e+04 7.16088257e+04 -3.44966417e+03 31 1.47611039e+03 1.99389285e+03 3.28594875e+03 | 1.47611039e+03 1.99389285e+03 3.28594875e+03 32 -1.54075003e+03 2.11034191e+03 -7.68164110e+02 | -1.54075003e+03 2.11034191e+03 -7.68164110e+02 33 -1.15310384e+04 -7.04252284e+03 -1.21376016e+04 | -1.15310384e+04 -7.04252284e+03 -1.21376016e+04 34 1.08186691e+04 2.59403126e+05 2.32449018e+05 | 1.08186691e+04 2.59403126e+05 2.32449018e+05 35 -1.22518703e+02 -2.05570330e+02 1.27769508e+02 | -1.22518703e+02 -2.05570330e+02 1.27769508e+02 36 2.12156455e+04 -1.34230035e+04 -1.58639520e+04 | 2.12156455e+04 -1.34230035e+04 -1.58639520e+04 37 1.93613942e+04 2.81882398e+04 -2.79637506e+04 | 1.93613942e+04 2.81882398e+04 -2.79637506e+04 38 -9.15541091e+03 -2.32280859e+04 2.84112606e+04 | -9.15541091e+03 -2.32280859e+04 2.84112606e+04 39 -1.19723709e+03 2.35152987e+03 1.26169441e+03 | -1.19723709e+03 2.35152987e+03 1.26169441e+03 40 -1.83959910e+05 -6.54113881e+04 -1.41513230e+05 | -1.83959910e+05 -6.54113881e+04 -1.41513230e+05 41 -1.52088833e+05 -2.25385295e+05 -3.78982665e+05 | -1.52088833e+05 -2.25385295e+05 -3.78982665e+05 42 1.23118220e+05 5.15809220e+04 1.51875827e+05 | 1.23118220e+05 5.15809220e+04 1.51875827e+05 43 -1.90093575e+04 -1.30247089e+04 1.16633003e+03 | -1.90093575e+04 -1.30247089e+04 1.16633003e+03 44 1.01433176e+04 -4.40081125e+03 -4.90470232e+03 | 1.01433176e+04 -4.40081125e+03 -4.90470232e+03 45 9.63070827e+02 -7.42039413e+02 -1.77320095e+03 | 9.63070827e+02 -7.42039413e+02 -1.77320095e+03 46 1.02885738e+02 -8.37215212e+02 1.27709703e+03 | 1.02885738e+02 -8.37215212e+02 1.27709703e+03 47 2.44873861e+05 2.31360275e+05 -1.49382369e+05 | 2.44873861e+05 2.31360275e+05 -1.49382369e+05 48 -2.46905401e+02 -1.50320921e+04 -1.82299882e+04 | -2.46905401e+02 -1.50320921e+04 -1.82299882e+04 49 6.26153266e+00 -3.75274230e+01 -3.06600769e+01 | 6.26153266e+00 -3.75274230e+01 -3.06600769e+01 50 3.65502866e+04 -3.51720603e+04 1.11253023e+04 | 3.65502866e+04 -3.51720603e+04 1.11253023e+04 51 -4.12552020e+04 5.59716488e+04 3.31914763e+03 | -4.12552020e+04 5.59716488e+04 3.31914763e+03 52 -6.12814803e+04 -1.27700642e+05 -1.61491286e+05 | -6.12814803e+04 -1.27700642e+05 -1.61491286e+05 53 2.04113108e+04 -1.98064220e+03 -3.15632617e+04 | 2.04113108e+04 -1.98064220e+03 -3.15632617e+04 54 1.08121494e+02 -4.41024982e+01 1.93442631e+02 | 1.08121494e+02 -4.41024982e+01 1.93442631e+02 55 -1.99052906e+04 5.88254390e+04 1.96640243e+05 | -1.99052906e+04 5.88254390e+04 1.96640243e+05 56 -2.95991239e+03 5.19964614e+02 -3.18736715e+03 | -2.95991239e+03 5.19964614e+02 -3.18736715e+03 57 -5.97490170e+02 -8.81123994e+02 2.12472006e+03 | -5.97490170e+02 -8.81123994e+02 2.12472006e+03 58 2.39140231e+03 6.38725640e+02 2.86281862e+03 | 2.39140231e+03 6.38725640e+02 2.86281862e+03 59 6.90423498e+02 -7.48303073e+03 5.73311840e+03 | 6.90423498e+02 -7.48303073e+03 5.73311840e+03 60 -5.18791222e+04 -2.22376985e+05 3.09250672e+05 | -5.18791222e+04 -2.22376985e+05 3.09250672e+05 61 1.24556787e+02 -1.44083635e+02 1.37452087e+02 | 1.24556787e+02 -1.44083635e+02 1.37452087e+02 62 6.43749205e+04 7.16088257e+04 -3.44966417e+03 | 6.43749205e+04 7.16088257e+04 -3.44966417e+03 63 1.47611039e+03 1.99389285e+03 3.28594875e+03 | 1.47611039e+03 1.99389285e+03 3.28594875e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb, PBC = FFT (Configuration in file "config-BrClCsFIKLiNaRb-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)) = 1027737.9092591559 2^p V(r_1,...,r_N) = 1027737.909259156 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.76843187e+02 -3.32447771e+03 -1.24041195e+03 | -2.76843187e+02 -3.32447771e+03 -1.24041195e+03 1 9.37713498e+02 -3.92038958e+03 1.86237257e+03 | 9.37713498e+02 -3.92038958e+03 1.86237257e+03 2 1.17843560e+04 -1.65139091e+04 -1.89362567e+03 | 1.17843560e+04 -1.65139091e+04 -1.89362567e+03 3 -1.48251644e+04 -3.43394357e+04 3.71499025e+04 | -1.48251644e+04 -3.43394357e+04 3.71499025e+04 4 8.14468200e+05 -1.99161896e+05 4.49408941e+05 | 8.14468200e+05 -1.99161896e+05 4.49408941e+05 5 1.18822513e+02 1.16545545e+02 -1.61854315e+02 | 1.18822513e+02 1.16545545e+02 -1.61854315e+02 6 2.40035099e+04 -2.64633073e+04 -2.52394589e+04 | 2.40035099e+04 -2.64633073e+04 -2.52394589e+04 7 -1.02248453e+04 2.13446074e+03 8.33953935e+03 | -1.02248453e+04 2.13446074e+03 8.33953935e+03 8 -3.63810666e+05 -2.66501213e+05 -8.29413767e+05 | -3.63810666e+05 -2.66501213e+05 -8.29413767e+05 9 6.25990303e+04 3.89857934e+04 -1.18262849e+05 | 6.25990303e+04 3.89857934e+04 -1.18262849e+05 10 2.61834649e+05 -3.82665068e+04 3.64161779e+05 | 2.61834649e+05 -3.82665068e+04 3.64161779e+05 11 -9.76376659e+04 3.62354749e+05 5.17670450e+05 | -9.76376659e+04 3.62354749e+05 5.17670450e+05 12 -1.11006561e+06 3.28888585e+05 -1.33236622e+06 | -1.11006561e+06 3.28888585e+05 -1.33236622e+06 13 7.47742098e+03 7.09955886e+02 -8.99619228e+03 | 7.47742098e+03 7.09955886e+02 -8.99619228e+03 14 1.13119444e+06 -3.43716241e+05 1.34004119e+06 | 1.13119444e+06 -3.43716241e+05 1.34004119e+06 15 -3.15541388e+03 8.87530929e+03 1.21473890e+04 | -3.15541388e+03 8.87530929e+03 1.21473890e+04 16 -2.28859370e+04 -4.36132987e+04 3.63388073e+03 | -2.28859370e+04 -4.36132987e+04 3.63388073e+03 17 1.28170844e+04 4.09313082e+04 -9.48288335e+03 | 1.28170844e+04 4.09313082e+04 -9.48288335e+03 18 -7.55533155e+05 8.17868442e+04 -4.00485587e+05 | -7.55533155e+05 8.17868442e+04 -4.00485587e+05 19 -1.05489665e+05 8.16991586e+04 -1.63618152e+04 | -1.05489665e+05 8.16991586e+04 -1.63618152e+04 20 3.61536329e+03 -2.51792732e+03 -3.69010772e+02 | 3.61536329e+03 -2.51792732e+03 -3.69010772e+02 21 -4.96853207e+03 1.57566102e+04 2.42867754e+04 | -4.96853207e+03 1.57566102e+04 2.42867754e+04 22 3.52665235e+04 1.16069984e+04 -3.42796257e+04 | 3.52665235e+04 1.16069984e+04 -3.42796257e+04 23 6.93607961e+03 9.19289450e+03 2.85116911e+03 | 6.93607961e+03 9.19289450e+03 2.85116911e+03 24 -1.02796368e+02 2.74433384e+01 3.97609830e+01 | -1.02796368e+02 2.74433384e+01 3.97609830e+01 25 -9.60644777e+03 8.57520698e+03 1.52558226e+03 | -9.60644777e+03 8.57520698e+03 1.52558226e+03 26 1.93619584e+04 -6.29160330e+03 -3.49771958e+04 | 1.93619584e+04 -6.29160330e+03 -3.49771958e+04 27 -5.51454072e+01 9.49387145e+01 -5.68199415e+01 | -5.51454072e+01 9.49387145e+01 -5.68199415e+01 28 9.44899027e+04 -9.38898990e+03 5.92096433e+04 | 9.44899027e+04 -9.38898990e+03 5.92096433e+04 29 1.28189761e+02 4.94878458e+01 5.85327067e+01 | 1.28189761e+02 4.94878458e+01 5.85327067e+01 30 1.09585061e+04 1.16386408e+03 -7.81628542e+03 | 1.09585061e+04 1.16386408e+03 -7.81628542e+03 31 6.46135712e+02 1.06904231e+03 -9.83309568e+02 | 6.46135712e+02 1.06904231e+03 -9.83309568e+02 32 -2.76843187e+02 -3.32447771e+03 -1.24041195e+03 | -2.76843187e+02 -3.32447771e+03 -1.24041195e+03 33 9.37713498e+02 -3.92038958e+03 1.86237257e+03 | 9.37713498e+02 -3.92038958e+03 1.86237257e+03 34 1.17843560e+04 -1.65139091e+04 -1.89362567e+03 | 1.17843560e+04 -1.65139091e+04 -1.89362567e+03 35 -1.48251644e+04 -3.43394357e+04 3.71499025e+04 | -1.48251644e+04 -3.43394357e+04 3.71499025e+04 36 8.14468200e+05 -1.99161896e+05 4.49408941e+05 | 8.14468200e+05 -1.99161896e+05 4.49408941e+05 37 1.18822513e+02 1.16545545e+02 -1.61854315e+02 | 1.18822513e+02 1.16545545e+02 -1.61854315e+02 38 2.40035099e+04 -2.64633073e+04 -2.52394589e+04 | 2.40035099e+04 -2.64633073e+04 -2.52394589e+04 39 -1.02248453e+04 2.13446074e+03 8.33953935e+03 | -1.02248453e+04 2.13446074e+03 8.33953935e+03 40 -3.63810666e+05 -2.66501213e+05 -8.29413767e+05 | -3.63810666e+05 -2.66501213e+05 -8.29413767e+05 41 6.25990303e+04 3.89857934e+04 -1.18262849e+05 | 6.25990303e+04 3.89857934e+04 -1.18262849e+05 42 2.61834649e+05 -3.82665068e+04 3.64161779e+05 | 2.61834649e+05 -3.82665068e+04 3.64161779e+05 43 -9.76376659e+04 3.62354749e+05 5.17670450e+05 | -9.76376659e+04 3.62354749e+05 5.17670450e+05 44 -1.11006561e+06 3.28888585e+05 -1.33236622e+06 | -1.11006561e+06 3.28888585e+05 -1.33236622e+06 45 7.47742098e+03 7.09955886e+02 -8.99619228e+03 | 7.47742098e+03 7.09955886e+02 -8.99619228e+03 46 1.13119444e+06 -3.43716241e+05 1.34004119e+06 | 1.13119444e+06 -3.43716241e+05 1.34004119e+06 47 -3.15541388e+03 8.87530929e+03 1.21473890e+04 | -3.15541388e+03 8.87530929e+03 1.21473890e+04 48 -2.28859370e+04 -4.36132987e+04 3.63388073e+03 | -2.28859370e+04 -4.36132987e+04 3.63388073e+03 49 1.28170844e+04 4.09313082e+04 -9.48288335e+03 | 1.28170844e+04 4.09313082e+04 -9.48288335e+03 50 -7.55533155e+05 8.17868442e+04 -4.00485587e+05 | -7.55533155e+05 8.17868442e+04 -4.00485587e+05 51 -1.05489665e+05 8.16991586e+04 -1.63618152e+04 | -1.05489665e+05 8.16991586e+04 -1.63618152e+04 52 3.61536329e+03 -2.51792732e+03 -3.69010772e+02 | 3.61536329e+03 -2.51792732e+03 -3.69010772e+02 53 -4.96853207e+03 1.57566102e+04 2.42867754e+04 | -4.96853207e+03 1.57566102e+04 2.42867754e+04 54 3.52665235e+04 1.16069984e+04 -3.42796257e+04 | 3.52665235e+04 1.16069984e+04 -3.42796257e+04 55 6.93607961e+03 9.19289450e+03 2.85116911e+03 | 6.93607961e+03 9.19289450e+03 2.85116911e+03 56 -1.02796368e+02 2.74433384e+01 3.97609830e+01 | -1.02796368e+02 2.74433384e+01 3.97609830e+01 57 -9.60644777e+03 8.57520698e+03 1.52558226e+03 | -9.60644777e+03 8.57520698e+03 1.52558226e+03 58 1.93619584e+04 -6.29160330e+03 -3.49771958e+04 | 1.93619584e+04 -6.29160330e+03 -3.49771958e+04 59 -5.51454072e+01 9.49387145e+01 -5.68199415e+01 | -5.51454072e+01 9.49387145e+01 -5.68199415e+01 60 9.44899027e+04 -9.38898990e+03 5.92096433e+04 | 9.44899027e+04 -9.38898990e+03 5.92096433e+04 61 1.28189761e+02 4.94878458e+01 5.85327067e+01 | 1.28189761e+02 4.94878458e+01 5.85327067e+01 62 1.09585061e+04 1.16386408e+03 -7.81628542e+03 | 1.09585061e+04 1.16386408e+03 -7.81628542e+03 63 6.46135712e+02 1.06904231e+03 -9.83309568e+02 | 6.46135712e+02 1.06904231e+03 -9.83309568e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.