!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 Supported species : Ag O Ta random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTT (Configuration in file "config-Ag-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 393.71903540249474 2^p V(r_1,...,r_N) = 393.7190354024951 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.14887282e+01 -1.00583421e+02 -6.96800444e+01 | 6.14887282e+01 -1.00583421e+02 -6.96800444e+01 1 -7.59589597e+01 4.55183347e+01 -1.33388107e+01 | -7.59589597e+01 4.55183347e+01 -1.33388107e+01 2 -1.70216431e+01 -8.42966785e+00 -5.85698562e+00 | -1.70216431e+01 -8.42966785e+00 -5.85698562e+00 3 3.14918746e+01 6.34947540e+01 8.88758406e+01 | 3.14918746e+01 6.34947540e+01 8.88758406e+01 4 6.14887282e+01 -1.00583421e+02 -6.96800444e+01 | 6.14887282e+01 -1.00583421e+02 -6.96800444e+01 5 -7.59589597e+01 4.55183347e+01 -1.33388107e+01 | -7.59589597e+01 4.55183347e+01 -1.33388107e+01 6 -1.70216431e+01 -8.42966785e+00 -5.85698562e+00 | -1.70216431e+01 -8.42966785e+00 -5.85698562e+00 7 3.14918746e+01 6.34947540e+01 8.88758406e+01 | 3.14918746e+01 6.34947540e+01 8.88758406e+01 8 6.14887282e+01 -1.00583421e+02 -6.96800444e+01 | 6.14887282e+01 -1.00583421e+02 -6.96800444e+01 9 -7.59589597e+01 4.55183347e+01 -1.33388107e+01 | -7.59589597e+01 4.55183347e+01 -1.33388107e+01 10 -1.70216431e+01 -8.42966785e+00 -5.85698562e+00 | -1.70216431e+01 -8.42966785e+00 -5.85698562e+00 11 3.14918746e+01 6.34947540e+01 8.88758406e+01 | 3.14918746e+01 6.34947540e+01 8.88758406e+01 12 6.14887282e+01 -1.00583421e+02 -6.96800444e+01 | 6.14887282e+01 -1.00583421e+02 -6.96800444e+01 13 -7.59589597e+01 4.55183347e+01 -1.33388107e+01 | -7.59589597e+01 4.55183347e+01 -1.33388107e+01 14 -1.70216431e+01 -8.42966785e+00 -5.85698562e+00 | -1.70216431e+01 -8.42966785e+00 -5.85698562e+00 15 3.14918746e+01 6.34947540e+01 8.88758406e+01 | 3.14918746e+01 6.34947540e+01 8.88758406e+01 16 6.14887282e+01 -1.00583421e+02 -6.96800444e+01 | 6.14887282e+01 -1.00583421e+02 -6.96800444e+01 17 -7.59589597e+01 4.55183347e+01 -1.33388107e+01 | -7.59589597e+01 4.55183347e+01 -1.33388107e+01 18 -1.70216431e+01 -8.42966785e+00 -5.85698562e+00 | -1.70216431e+01 -8.42966785e+00 -5.85698562e+00 19 3.14918746e+01 6.34947540e+01 8.88758406e+01 | 3.14918746e+01 6.34947540e+01 8.88758406e+01 20 6.14887282e+01 -1.00583421e+02 -6.96800444e+01 | 6.14887282e+01 -1.00583421e+02 -6.96800444e+01 21 -7.59589597e+01 4.55183347e+01 -1.33388107e+01 | -7.59589597e+01 4.55183347e+01 -1.33388107e+01 22 -1.70216431e+01 -8.42966785e+00 -5.85698562e+00 | -1.70216431e+01 -8.42966785e+00 -5.85698562e+00 23 3.14918746e+01 6.34947540e+01 8.88758406e+01 | 3.14918746e+01 6.34947540e+01 8.88758406e+01 24 6.14887282e+01 -1.00583421e+02 -6.96800444e+01 | 6.14887282e+01 -1.00583421e+02 -6.96800444e+01 25 -7.59589597e+01 4.55183347e+01 -1.33388107e+01 | -7.59589597e+01 4.55183347e+01 -1.33388107e+01 26 -1.70216431e+01 -8.42966785e+00 -5.85698562e+00 | -1.70216431e+01 -8.42966785e+00 -5.85698562e+00 27 3.14918746e+01 6.34947540e+01 8.88758406e+01 | 3.14918746e+01 6.34947540e+01 8.88758406e+01 28 6.14887282e+01 -1.00583421e+02 -6.96800444e+01 | 6.14887282e+01 -1.00583421e+02 -6.96800444e+01 29 -7.59589597e+01 4.55183347e+01 -1.33388107e+01 | -7.59589597e+01 4.55183347e+01 -1.33388107e+01 30 -1.70216431e+01 -8.42966785e+00 -5.85698562e+00 | -1.70216431e+01 -8.42966785e+00 -5.85698562e+00 31 3.14918746e+01 6.34947540e+01 8.88758406e+01 | 3.14918746e+01 6.34947540e+01 8.88758406e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTF (Configuration in file "config-Ag-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 197.83682197011132 2^p V(r_1,...,r_N) = 197.8368219701111 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.85705867e+01 -5.62658449e+01 -9.95518145e+01 | -3.85705867e+01 -5.62658449e+01 -9.95518145e+01 1 1.98438292e+01 2.94448888e+01 -6.74808497e+01 | 1.98438292e+01 2.94448888e+01 -6.74808497e+01 2 7.77572171e+01 -5.11378566e+01 7.12598622e+01 | 7.77572171e+01 -5.11378566e+01 7.12598622e+01 3 -5.90304596e+01 7.79588126e+01 9.57728020e+01 | -5.90304596e+01 7.79588126e+01 9.57728020e+01 4 -3.85705867e+01 -5.62658449e+01 -9.95518145e+01 | -3.85705867e+01 -5.62658449e+01 -9.95518145e+01 5 1.98438292e+01 2.94448888e+01 -6.74808497e+01 | 1.98438292e+01 2.94448888e+01 -6.74808497e+01 6 7.77572171e+01 -5.11378566e+01 7.12598622e+01 | 7.77572171e+01 -5.11378566e+01 7.12598622e+01 7 -5.90304596e+01 7.79588126e+01 9.57728020e+01 | -5.90304596e+01 7.79588126e+01 9.57728020e+01 8 -3.85705867e+01 -5.62658449e+01 -9.95518145e+01 | -3.85705867e+01 -5.62658449e+01 -9.95518145e+01 9 1.98438292e+01 2.94448888e+01 -6.74808497e+01 | 1.98438292e+01 2.94448888e+01 -6.74808497e+01 10 7.77572171e+01 -5.11378566e+01 7.12598622e+01 | 7.77572171e+01 -5.11378566e+01 7.12598622e+01 11 -5.90304596e+01 7.79588126e+01 9.57728020e+01 | -5.90304596e+01 7.79588126e+01 9.57728020e+01 12 -3.85705867e+01 -5.62658449e+01 -9.95518145e+01 | -3.85705867e+01 -5.62658449e+01 -9.95518145e+01 13 1.98438292e+01 2.94448888e+01 -6.74808497e+01 | 1.98438292e+01 2.94448888e+01 -6.74808497e+01 14 7.77572171e+01 -5.11378566e+01 7.12598622e+01 | 7.77572171e+01 -5.11378566e+01 7.12598622e+01 15 -5.90304596e+01 7.79588126e+01 9.57728020e+01 | -5.90304596e+01 7.79588126e+01 9.57728020e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFT (Configuration in file "config-Ag-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 211.71719044093177 2^p V(r_1,...,r_N) = 211.71719044093152 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.68768499e+01 -4.30095155e+01 1.11975619e+02 | -9.68768499e+01 -4.30095155e+01 1.11975619e+02 1 4.33804949e+01 6.82982348e+01 8.25014781e+01 | 4.33804949e+01 6.82982348e+01 8.25014781e+01 2 9.26755649e+01 -6.65525907e+01 -1.30649009e+02 | 9.26755649e+01 -6.65525907e+01 -1.30649009e+02 3 -3.91792100e+01 4.12638714e+01 -6.38280873e+01 | -3.91792100e+01 4.12638714e+01 -6.38280873e+01 4 -9.68768499e+01 -4.30095155e+01 1.11975619e+02 | -9.68768499e+01 -4.30095155e+01 1.11975619e+02 5 4.33804949e+01 6.82982348e+01 8.25014781e+01 | 4.33804949e+01 6.82982348e+01 8.25014781e+01 6 9.26755649e+01 -6.65525907e+01 -1.30649009e+02 | 9.26755649e+01 -6.65525907e+01 -1.30649009e+02 7 -3.91792100e+01 4.12638714e+01 -6.38280873e+01 | -3.91792100e+01 4.12638714e+01 -6.38280873e+01 8 -9.68768499e+01 -4.30095155e+01 1.11975619e+02 | -9.68768499e+01 -4.30095155e+01 1.11975619e+02 9 4.33804949e+01 6.82982348e+01 8.25014781e+01 | 4.33804949e+01 6.82982348e+01 8.25014781e+01 10 9.26755649e+01 -6.65525907e+01 -1.30649009e+02 | 9.26755649e+01 -6.65525907e+01 -1.30649009e+02 11 -3.91792100e+01 4.12638714e+01 -6.38280873e+01 | -3.91792100e+01 4.12638714e+01 -6.38280873e+01 12 -9.68768499e+01 -4.30095155e+01 1.11975619e+02 | -9.68768499e+01 -4.30095155e+01 1.11975619e+02 13 4.33804949e+01 6.82982348e+01 8.25014781e+01 | 4.33804949e+01 6.82982348e+01 8.25014781e+01 14 9.26755649e+01 -6.65525907e+01 -1.30649009e+02 | 9.26755649e+01 -6.65525907e+01 -1.30649009e+02 15 -3.91792100e+01 4.12638714e+01 -6.38280873e+01 | -3.91792100e+01 4.12638714e+01 -6.38280873e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFF (Configuration in file "config-Ag-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 108.00913929975937 2^p V(r_1,...,r_N) = 108.00913929975945 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.85836922e+01 -5.99590591e+01 -8.49061476e+01 | 6.85836922e+01 -5.99590591e+01 -8.49061476e+01 1 -1.97260881e+01 1.12981715e+02 -7.61211505e+01 | -1.97260881e+01 1.12981715e+02 -7.61211505e+01 2 -3.13673626e+01 -8.56769921e+01 1.24697894e+02 | -3.13673626e+01 -8.56769921e+01 1.24697894e+02 3 -1.74902415e+01 3.26543365e+01 3.63294041e+01 | -1.74902415e+01 3.26543365e+01 3.63294041e+01 4 6.85836922e+01 -5.99590591e+01 -8.49061476e+01 | 6.85836922e+01 -5.99590591e+01 -8.49061476e+01 5 -1.97260881e+01 1.12981715e+02 -7.61211505e+01 | -1.97260881e+01 1.12981715e+02 -7.61211505e+01 6 -3.13673626e+01 -8.56769921e+01 1.24697894e+02 | -3.13673626e+01 -8.56769921e+01 1.24697894e+02 7 -1.74902415e+01 3.26543365e+01 3.63294041e+01 | -1.74902415e+01 3.26543365e+01 3.63294041e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTT (Configuration in file "config-Ag-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 144.8494108818711 2^p V(r_1,...,r_N) = 144.84941088187094 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.40736079e+01 2.69115095e+01 3.87574493e+00 | -2.40736079e+01 2.69115095e+01 3.87574493e+00 1 5.60477860e+01 -4.57285452e+01 6.37607250e+01 | 5.60477860e+01 -4.57285452e+01 6.37607250e+01 2 2.54858559e+01 4.57472942e+01 -5.02174330e+01 | 2.54858559e+01 4.57472942e+01 -5.02174330e+01 3 -5.74600340e+01 -2.69302585e+01 -1.74190369e+01 | -5.74600340e+01 -2.69302585e+01 -1.74190369e+01 4 -2.40736079e+01 2.69115095e+01 3.87574493e+00 | -2.40736079e+01 2.69115095e+01 3.87574493e+00 5 5.60477860e+01 -4.57285452e+01 6.37607250e+01 | 5.60477860e+01 -4.57285452e+01 6.37607250e+01 6 2.54858559e+01 4.57472942e+01 -5.02174330e+01 | 2.54858559e+01 4.57472942e+01 -5.02174330e+01 7 -5.74600340e+01 -2.69302585e+01 -1.74190369e+01 | -5.74600340e+01 -2.69302585e+01 -1.74190369e+01 8 -2.40736079e+01 2.69115095e+01 3.87574493e+00 | -2.40736079e+01 2.69115095e+01 3.87574493e+00 9 5.60477860e+01 -4.57285452e+01 6.37607250e+01 | 5.60477860e+01 -4.57285452e+01 6.37607250e+01 10 2.54858559e+01 4.57472942e+01 -5.02174330e+01 | 2.54858559e+01 4.57472942e+01 -5.02174330e+01 11 -5.74600340e+01 -2.69302585e+01 -1.74190369e+01 | -5.74600340e+01 -2.69302585e+01 -1.74190369e+01 12 -2.40736079e+01 2.69115095e+01 3.87574493e+00 | -2.40736079e+01 2.69115095e+01 3.87574493e+00 13 5.60477860e+01 -4.57285452e+01 6.37607250e+01 | 5.60477860e+01 -4.57285452e+01 6.37607250e+01 14 2.54858559e+01 4.57472942e+01 -5.02174330e+01 | 2.54858559e+01 4.57472942e+01 -5.02174330e+01 15 -5.74600340e+01 -2.69302585e+01 -1.74190369e+01 | -5.74600340e+01 -2.69302585e+01 -1.74190369e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTF (Configuration in file "config-Ag-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 167.1142969048321 2^p V(r_1,...,r_N) = 167.11429690483192 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.32671947e+02 9.34095560e+01 -8.73129505e+01 | -1.32671947e+02 9.34095560e+01 -8.73129505e+01 1 1.71242439e+02 -1.01074722e+02 -9.99945270e+01 | 1.71242439e+02 -1.01074722e+02 -9.99945270e+01 2 1.17517465e+02 6.43634225e+01 7.47311022e+01 | 1.17517465e+02 6.43634225e+01 7.47311022e+01 3 -1.56087957e+02 -5.66982562e+01 1.12576375e+02 | -1.56087957e+02 -5.66982562e+01 1.12576375e+02 4 -1.32671947e+02 9.34095560e+01 -8.73129505e+01 | -1.32671947e+02 9.34095560e+01 -8.73129505e+01 5 1.71242439e+02 -1.01074722e+02 -9.99945270e+01 | 1.71242439e+02 -1.01074722e+02 -9.99945270e+01 6 1.17517465e+02 6.43634225e+01 7.47311022e+01 | 1.17517465e+02 6.43634225e+01 7.47311022e+01 7 -1.56087957e+02 -5.66982562e+01 1.12576375e+02 | -1.56087957e+02 -5.66982562e+01 1.12576375e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FFT (Configuration in file "config-Ag-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 32.81080997566956 2^p V(r_1,...,r_N) = 32.8108099756696 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.11056397e+01 -4.59627052e+01 -2.30217942e+01 | -4.11056397e+01 -4.59627052e+01 -2.30217942e+01 1 4.27709871e+01 5.38834896e+01 -3.48151019e+01 | 4.27709871e+01 5.38834896e+01 -3.48151019e+01 2 1.71327502e+01 -3.41753668e+01 2.76475874e+01 | 1.71327502e+01 -3.41753668e+01 2.76475874e+01 3 -1.87980976e+01 2.62545824e+01 3.01893087e+01 | -1.87980976e+01 2.62545824e+01 3.01893087e+01 4 -4.11056397e+01 -4.59627052e+01 -2.30217942e+01 | -4.11056397e+01 -4.59627052e+01 -2.30217942e+01 5 4.27709871e+01 5.38834896e+01 -3.48151019e+01 | 4.27709871e+01 5.38834896e+01 -3.48151019e+01 6 1.71327502e+01 -3.41753668e+01 2.76475874e+01 | 1.71327502e+01 -3.41753668e+01 2.76475874e+01 7 -1.87980976e+01 2.62545824e+01 3.01893087e+01 | -1.87980976e+01 2.62545824e+01 3.01893087e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTT (Configuration in file "config-O-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -32.91325411495353 2^p V(r_1,...,r_N) = -32.91325411495355 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 | 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 1 -1.42557328e+00 3.38561890e-01 4.23655827e-01 | -1.42557328e+00 3.38561890e-01 4.23655827e-01 2 -1.31598155e+00 -1.38568013e+00 3.21658570e+00 | -1.31598155e+00 -1.38568013e+00 3.21658570e+00 3 -4.11330011e-02 3.47762275e+00 -2.14548816e+00 | -4.11330011e-02 3.47762275e+00 -2.14548816e+00 4 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 | 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 5 -1.42557328e+00 3.38561890e-01 4.23655827e-01 | -1.42557328e+00 3.38561890e-01 4.23655827e-01 6 -1.31598155e+00 -1.38568013e+00 3.21658570e+00 | -1.31598155e+00 -1.38568013e+00 3.21658570e+00 7 -4.11330011e-02 3.47762275e+00 -2.14548816e+00 | -4.11330011e-02 3.47762275e+00 -2.14548816e+00 8 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 | 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 9 -1.42557328e+00 3.38561890e-01 4.23655827e-01 | -1.42557328e+00 3.38561890e-01 4.23655827e-01 10 -1.31598155e+00 -1.38568013e+00 3.21658570e+00 | -1.31598155e+00 -1.38568013e+00 3.21658570e+00 11 -4.11330011e-02 3.47762275e+00 -2.14548816e+00 | -4.11330011e-02 3.47762275e+00 -2.14548816e+00 12 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 | 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 13 -1.42557328e+00 3.38561890e-01 4.23655827e-01 | -1.42557328e+00 3.38561890e-01 4.23655827e-01 14 -1.31598155e+00 -1.38568013e+00 3.21658570e+00 | -1.31598155e+00 -1.38568013e+00 3.21658570e+00 15 -4.11330011e-02 3.47762275e+00 -2.14548816e+00 | -4.11330011e-02 3.47762275e+00 -2.14548816e+00 16 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 | 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 17 -1.42557328e+00 3.38561890e-01 4.23655827e-01 | -1.42557328e+00 3.38561890e-01 4.23655827e-01 18 -1.31598155e+00 -1.38568013e+00 3.21658570e+00 | -1.31598155e+00 -1.38568013e+00 3.21658570e+00 19 -4.11330011e-02 3.47762275e+00 -2.14548816e+00 | -4.11330011e-02 3.47762275e+00 -2.14548816e+00 20 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 | 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 21 -1.42557328e+00 3.38561890e-01 4.23655827e-01 | -1.42557328e+00 3.38561890e-01 4.23655827e-01 22 -1.31598155e+00 -1.38568013e+00 3.21658570e+00 | -1.31598155e+00 -1.38568013e+00 3.21658570e+00 23 -4.11330011e-02 3.47762275e+00 -2.14548816e+00 | -4.11330011e-02 3.47762275e+00 -2.14548816e+00 24 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 | 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 25 -1.42557328e+00 3.38561890e-01 4.23655827e-01 | -1.42557328e+00 3.38561890e-01 4.23655827e-01 26 -1.31598155e+00 -1.38568013e+00 3.21658570e+00 | -1.31598155e+00 -1.38568013e+00 3.21658570e+00 27 -4.11330011e-02 3.47762275e+00 -2.14548816e+00 | -4.11330011e-02 3.47762275e+00 -2.14548816e+00 28 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 | 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 29 -1.42557328e+00 3.38561890e-01 4.23655827e-01 | -1.42557328e+00 3.38561890e-01 4.23655827e-01 30 -1.31598155e+00 -1.38568013e+00 3.21658570e+00 | -1.31598155e+00 -1.38568013e+00 3.21658570e+00 31 -4.11330011e-02 3.47762275e+00 -2.14548816e+00 | -4.11330011e-02 3.47762275e+00 -2.14548816e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTF (Configuration in file "config-O-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -15.91009943060821 2^p V(r_1,...,r_N) = -15.910099430608208 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.58881682e+00 -9.90601573e-01 1.00672406e+00 | -1.58881682e+00 -9.90601573e-01 1.00672406e+00 1 2.18948618e+00 -1.20724100e+00 2.99599823e-01 | 2.18948618e+00 -1.20724100e+00 2.99599823e-01 2 -1.51235855e+00 2.65239500e+00 -1.25533188e+00 | -1.51235855e+00 2.65239500e+00 -1.25533188e+00 3 9.11689189e-01 -4.54552420e-01 -5.09920074e-02 | 9.11689189e-01 -4.54552420e-01 -5.09920074e-02 4 -1.58881682e+00 -9.90601573e-01 1.00672406e+00 | -1.58881682e+00 -9.90601573e-01 1.00672406e+00 5 2.18948618e+00 -1.20724100e+00 2.99599823e-01 | 2.18948618e+00 -1.20724100e+00 2.99599823e-01 6 -1.51235855e+00 2.65239500e+00 -1.25533188e+00 | -1.51235855e+00 2.65239500e+00 -1.25533188e+00 7 9.11689189e-01 -4.54552420e-01 -5.09920074e-02 | 9.11689189e-01 -4.54552420e-01 -5.09920074e-02 8 -1.58881682e+00 -9.90601573e-01 1.00672406e+00 | -1.58881682e+00 -9.90601573e-01 1.00672406e+00 9 2.18948618e+00 -1.20724100e+00 2.99599823e-01 | 2.18948618e+00 -1.20724100e+00 2.99599823e-01 10 -1.51235855e+00 2.65239500e+00 -1.25533188e+00 | -1.51235855e+00 2.65239500e+00 -1.25533188e+00 11 9.11689189e-01 -4.54552420e-01 -5.09920074e-02 | 9.11689189e-01 -4.54552420e-01 -5.09920074e-02 12 -1.58881682e+00 -9.90601573e-01 1.00672406e+00 | -1.58881682e+00 -9.90601573e-01 1.00672406e+00 13 2.18948618e+00 -1.20724100e+00 2.99599823e-01 | 2.18948618e+00 -1.20724100e+00 2.99599823e-01 14 -1.51235855e+00 2.65239500e+00 -1.25533188e+00 | -1.51235855e+00 2.65239500e+00 -1.25533188e+00 15 9.11689189e-01 -4.54552420e-01 -5.09920074e-02 | 9.11689189e-01 -4.54552420e-01 -5.09920074e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFT (Configuration in file "config-O-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -18.233657955973502 2^p V(r_1,...,r_N) = -18.233657955973506 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.82484750e-01 -1.19827398e+00 1.21849690e+00 | 7.82484750e-01 -1.19827398e+00 1.21849690e+00 1 -2.51292332e-01 -1.29910784e+00 2.45380459e+00 | -2.51292332e-01 -1.29910784e+00 2.45380459e+00 2 1.99656504e+00 1.08965666e+00 -3.47790383e+00 | 1.99656504e+00 1.08965666e+00 -3.47790383e+00 3 -2.52775745e+00 1.40772516e+00 -1.94397657e-01 | -2.52775745e+00 1.40772516e+00 -1.94397657e-01 4 7.82484750e-01 -1.19827398e+00 1.21849690e+00 | 7.82484750e-01 -1.19827398e+00 1.21849690e+00 5 -2.51292332e-01 -1.29910784e+00 2.45380459e+00 | -2.51292332e-01 -1.29910784e+00 2.45380459e+00 6 1.99656504e+00 1.08965666e+00 -3.47790383e+00 | 1.99656504e+00 1.08965666e+00 -3.47790383e+00 7 -2.52775745e+00 1.40772516e+00 -1.94397657e-01 | -2.52775745e+00 1.40772516e+00 -1.94397657e-01 8 7.82484750e-01 -1.19827398e+00 1.21849690e+00 | 7.82484750e-01 -1.19827398e+00 1.21849690e+00 9 -2.51292332e-01 -1.29910784e+00 2.45380459e+00 | -2.51292332e-01 -1.29910784e+00 2.45380459e+00 10 1.99656504e+00 1.08965666e+00 -3.47790383e+00 | 1.99656504e+00 1.08965666e+00 -3.47790383e+00 11 -2.52775745e+00 1.40772516e+00 -1.94397657e-01 | -2.52775745e+00 1.40772516e+00 -1.94397657e-01 12 7.82484750e-01 -1.19827398e+00 1.21849690e+00 | 7.82484750e-01 -1.19827398e+00 1.21849690e+00 13 -2.51292332e-01 -1.29910784e+00 2.45380459e+00 | -2.51292332e-01 -1.29910784e+00 2.45380459e+00 14 1.99656504e+00 1.08965666e+00 -3.47790383e+00 | 1.99656504e+00 1.08965666e+00 -3.47790383e+00 15 -2.52775745e+00 1.40772516e+00 -1.94397657e-01 | -2.52775745e+00 1.40772516e+00 -1.94397657e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFF (Configuration in file "config-O-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.680556676906452 2^p V(r_1,...,r_N) = -9.680556676906447 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.46586208e-01 1.30705960e+00 8.91568977e-01 | -7.46586208e-01 1.30705960e+00 8.91568977e-01 1 -7.01211063e-01 -1.24312782e+00 -9.88645815e-02 | -7.01211063e-01 -1.24312782e+00 -9.88645815e-02 2 1.28840539e+00 6.37030628e-01 -1.37777008e+00 | 1.28840539e+00 6.37030628e-01 -1.37777008e+00 3 1.59391882e-01 -7.00962410e-01 5.85065682e-01 | 1.59391882e-01 -7.00962410e-01 5.85065682e-01 4 -7.46586208e-01 1.30705960e+00 8.91568977e-01 | -7.46586208e-01 1.30705960e+00 8.91568977e-01 5 -7.01211063e-01 -1.24312782e+00 -9.88645815e-02 | -7.01211063e-01 -1.24312782e+00 -9.88645815e-02 6 1.28840539e+00 6.37030628e-01 -1.37777008e+00 | 1.28840539e+00 6.37030628e-01 -1.37777008e+00 7 1.59391882e-01 -7.00962410e-01 5.85065682e-01 | 1.59391882e-01 -7.00962410e-01 5.85065682e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTT (Configuration in file "config-O-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -18.587090004413895 2^p V(r_1,...,r_N) = -18.587090004413877 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.39103592e+00 5.55635924e-01 -4.05952669e-01 | 1.39103592e+00 5.55635924e-01 -4.05952669e-01 1 -1.05123863e+00 1.16094658e+00 -7.73305369e-01 | -1.05123863e+00 1.16094658e+00 -7.73305369e-01 2 -1.19399668e+00 -8.93185012e-01 1.05193572e+00 | -1.19399668e+00 -8.93185012e-01 1.05193572e+00 3 8.54199390e-01 -8.23397489e-01 1.27322317e-01 | 8.54199390e-01 -8.23397489e-01 1.27322317e-01 4 1.39103592e+00 5.55635924e-01 -4.05952669e-01 | 1.39103592e+00 5.55635924e-01 -4.05952669e-01 5 -1.05123863e+00 1.16094658e+00 -7.73305369e-01 | -1.05123863e+00 1.16094658e+00 -7.73305369e-01 6 -1.19399668e+00 -8.93185012e-01 1.05193572e+00 | -1.19399668e+00 -8.93185012e-01 1.05193572e+00 7 8.54199390e-01 -8.23397489e-01 1.27322317e-01 | 8.54199390e-01 -8.23397489e-01 1.27322317e-01 8 1.39103592e+00 5.55635924e-01 -4.05952669e-01 | 1.39103592e+00 5.55635924e-01 -4.05952669e-01 9 -1.05123863e+00 1.16094658e+00 -7.73305369e-01 | -1.05123863e+00 1.16094658e+00 -7.73305369e-01 10 -1.19399668e+00 -8.93185012e-01 1.05193572e+00 | -1.19399668e+00 -8.93185012e-01 1.05193572e+00 11 8.54199390e-01 -8.23397489e-01 1.27322317e-01 | 8.54199390e-01 -8.23397489e-01 1.27322317e-01 12 1.39103592e+00 5.55635924e-01 -4.05952669e-01 | 1.39103592e+00 5.55635924e-01 -4.05952669e-01 13 -1.05123863e+00 1.16094658e+00 -7.73305369e-01 | -1.05123863e+00 1.16094658e+00 -7.73305369e-01 14 -1.19399668e+00 -8.93185012e-01 1.05193572e+00 | -1.19399668e+00 -8.93185012e-01 1.05193572e+00 15 8.54199390e-01 -8.23397489e-01 1.27322317e-01 | 8.54199390e-01 -8.23397489e-01 1.27322317e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTF (Configuration in file "config-O-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.082956560409679 2^p V(r_1,...,r_N) = -9.082956560409679 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.28234484e+00 -1.81222248e+00 -2.90082857e-01 | 2.28234484e+00 -1.81222248e+00 -2.90082857e-01 1 -3.13903895e+00 1.47368614e+00 1.72181755e+00 | -3.13903895e+00 1.47368614e+00 1.72181755e+00 2 -1.72884476e+00 8.98115964e-01 -9.00923999e-01 | -1.72884476e+00 8.98115964e-01 -9.00923999e-01 3 2.58553886e+00 -5.59579624e-01 -5.30810689e-01 | 2.58553886e+00 -5.59579624e-01 -5.30810689e-01 4 2.28234484e+00 -1.81222248e+00 -2.90082857e-01 | 2.28234484e+00 -1.81222248e+00 -2.90082857e-01 5 -3.13903895e+00 1.47368614e+00 1.72181755e+00 | -3.13903895e+00 1.47368614e+00 1.72181755e+00 6 -1.72884476e+00 8.98115964e-01 -9.00923999e-01 | -1.72884476e+00 8.98115964e-01 -9.00923999e-01 7 2.58553886e+00 -5.59579624e-01 -5.30810689e-01 | 2.58553886e+00 -5.59579624e-01 -5.30810689e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FFT (Configuration in file "config-O-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.324983808909755 2^p V(r_1,...,r_N) = -9.324983808909753 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.64028612e-02 3.16038438e+00 -2.32294775e+00 | 2.64028612e-02 3.16038438e+00 -2.32294775e+00 1 -1.82988793e+00 -3.47714240e+00 -1.11831238e+00 | -1.82988793e+00 -3.47714240e+00 -1.11831238e+00 2 9.46054364e-01 2.61775399e+00 1.41366434e+00 | 9.46054364e-01 2.61775399e+00 1.41366434e+00 3 8.57430709e-01 -2.30099597e+00 2.02759579e+00 | 8.57430709e-01 -2.30099597e+00 2.02759579e+00 4 2.64028612e-02 3.16038438e+00 -2.32294775e+00 | 2.64028612e-02 3.16038438e+00 -2.32294775e+00 5 -1.82988793e+00 -3.47714240e+00 -1.11831238e+00 | -1.82988793e+00 -3.47714240e+00 -1.11831238e+00 6 9.46054364e-01 2.61775399e+00 1.41366434e+00 | 9.46054364e-01 2.61775399e+00 1.41366434e+00 7 8.57430709e-01 -2.30099597e+00 2.02759579e+00 | 8.57430709e-01 -2.30099597e+00 2.02759579e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTT (Configuration in file "config-Ta-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 585.8037841314336 2^p V(r_1,...,r_N) = 585.8037841314322 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.32231708e+01 1.05776702e+02 1.19904598e+02 | 1.32231708e+01 1.05776702e+02 1.19904598e+02 1 4.15922419e+01 -6.95268478e+00 5.02647892e+01 | 4.15922419e+01 -6.95268478e+00 5.02647892e+01 2 -1.81322042e+01 -3.19901023e+00 -1.11306940e+02 | -1.81322042e+01 -3.19901023e+00 -1.11306940e+02 3 -3.66832085e+01 -9.56250068e+01 -5.88624477e+01 | -3.66832085e+01 -9.56250068e+01 -5.88624477e+01 4 1.32231708e+01 1.05776702e+02 1.19904598e+02 | 1.32231708e+01 1.05776702e+02 1.19904598e+02 5 4.15922419e+01 -6.95268478e+00 5.02647892e+01 | 4.15922419e+01 -6.95268478e+00 5.02647892e+01 6 -1.81322042e+01 -3.19901023e+00 -1.11306940e+02 | -1.81322042e+01 -3.19901023e+00 -1.11306940e+02 7 -3.66832085e+01 -9.56250068e+01 -5.88624477e+01 | -3.66832085e+01 -9.56250068e+01 -5.88624477e+01 8 1.32231708e+01 1.05776702e+02 1.19904598e+02 | 1.32231708e+01 1.05776702e+02 1.19904598e+02 9 4.15922419e+01 -6.95268478e+00 5.02647892e+01 | 4.15922419e+01 -6.95268478e+00 5.02647892e+01 10 -1.81322042e+01 -3.19901023e+00 -1.11306940e+02 | -1.81322042e+01 -3.19901023e+00 -1.11306940e+02 11 -3.66832085e+01 -9.56250068e+01 -5.88624477e+01 | -3.66832085e+01 -9.56250068e+01 -5.88624477e+01 12 1.32231708e+01 1.05776702e+02 1.19904598e+02 | 1.32231708e+01 1.05776702e+02 1.19904598e+02 13 4.15922419e+01 -6.95268478e+00 5.02647892e+01 | 4.15922419e+01 -6.95268478e+00 5.02647892e+01 14 -1.81322042e+01 -3.19901023e+00 -1.11306940e+02 | -1.81322042e+01 -3.19901023e+00 -1.11306940e+02 15 -3.66832085e+01 -9.56250068e+01 -5.88624477e+01 | -3.66832085e+01 -9.56250068e+01 -5.88624477e+01 16 1.32231708e+01 1.05776702e+02 1.19904598e+02 | 1.32231708e+01 1.05776702e+02 1.19904598e+02 17 4.15922419e+01 -6.95268478e+00 5.02647892e+01 | 4.15922419e+01 -6.95268478e+00 5.02647892e+01 18 -1.81322042e+01 -3.19901023e+00 -1.11306940e+02 | -1.81322042e+01 -3.19901023e+00 -1.11306940e+02 19 -3.66832085e+01 -9.56250068e+01 -5.88624477e+01 | -3.66832085e+01 -9.56250068e+01 -5.88624477e+01 20 1.32231708e+01 1.05776702e+02 1.19904598e+02 | 1.32231708e+01 1.05776702e+02 1.19904598e+02 21 4.15922419e+01 -6.95268478e+00 5.02647892e+01 | 4.15922419e+01 -6.95268478e+00 5.02647892e+01 22 -1.81322042e+01 -3.19901023e+00 -1.11306940e+02 | -1.81322042e+01 -3.19901023e+00 -1.11306940e+02 23 -3.66832085e+01 -9.56250068e+01 -5.88624477e+01 | -3.66832085e+01 -9.56250068e+01 -5.88624477e+01 24 1.32231708e+01 1.05776702e+02 1.19904598e+02 | 1.32231708e+01 1.05776702e+02 1.19904598e+02 25 4.15922419e+01 -6.95268478e+00 5.02647892e+01 | 4.15922419e+01 -6.95268478e+00 5.02647892e+01 26 -1.81322042e+01 -3.19901023e+00 -1.11306940e+02 | -1.81322042e+01 -3.19901023e+00 -1.11306940e+02 27 -3.66832085e+01 -9.56250068e+01 -5.88624477e+01 | -3.66832085e+01 -9.56250068e+01 -5.88624477e+01 28 1.32231708e+01 1.05776702e+02 1.19904598e+02 | 1.32231708e+01 1.05776702e+02 1.19904598e+02 29 4.15922419e+01 -6.95268478e+00 5.02647892e+01 | 4.15922419e+01 -6.95268478e+00 5.02647892e+01 30 -1.81322042e+01 -3.19901023e+00 -1.11306940e+02 | -1.81322042e+01 -3.19901023e+00 -1.11306940e+02 31 -3.66832085e+01 -9.56250068e+01 -5.88624477e+01 | -3.66832085e+01 -9.56250068e+01 -5.88624477e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTF (Configuration in file "config-Ta-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 141.85858464788058 2^p V(r_1,...,r_N) = 141.85858464788052 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.42457567e+00 5.86720724e+00 -8.64099334e+01 | -1.42457567e+00 5.86720724e+00 -8.64099334e+01 1 -5.14235000e+01 -6.71147797e+01 3.45789603e+00 | -5.14235000e+01 -6.71147797e+01 3.45789603e+00 2 1.18296672e+01 -2.39320789e+01 5.60084887e+01 | 1.18296672e+01 -2.39320789e+01 5.60084887e+01 3 4.10184085e+01 8.51796513e+01 2.69435487e+01 | 4.10184085e+01 8.51796513e+01 2.69435487e+01 4 -1.42457567e+00 5.86720724e+00 -8.64099334e+01 | -1.42457567e+00 5.86720724e+00 -8.64099334e+01 5 -5.14235000e+01 -6.71147797e+01 3.45789603e+00 | -5.14235000e+01 -6.71147797e+01 3.45789603e+00 6 1.18296672e+01 -2.39320789e+01 5.60084887e+01 | 1.18296672e+01 -2.39320789e+01 5.60084887e+01 7 4.10184085e+01 8.51796513e+01 2.69435487e+01 | 4.10184085e+01 8.51796513e+01 2.69435487e+01 8 -1.42457567e+00 5.86720724e+00 -8.64099334e+01 | -1.42457567e+00 5.86720724e+00 -8.64099334e+01 9 -5.14235000e+01 -6.71147797e+01 3.45789603e+00 | -5.14235000e+01 -6.71147797e+01 3.45789603e+00 10 1.18296672e+01 -2.39320789e+01 5.60084887e+01 | 1.18296672e+01 -2.39320789e+01 5.60084887e+01 11 4.10184085e+01 8.51796513e+01 2.69435487e+01 | 4.10184085e+01 8.51796513e+01 2.69435487e+01 12 -1.42457567e+00 5.86720724e+00 -8.64099334e+01 | -1.42457567e+00 5.86720724e+00 -8.64099334e+01 13 -5.14235000e+01 -6.71147797e+01 3.45789603e+00 | -5.14235000e+01 -6.71147797e+01 3.45789603e+00 14 1.18296672e+01 -2.39320789e+01 5.60084887e+01 | 1.18296672e+01 -2.39320789e+01 5.60084887e+01 15 4.10184085e+01 8.51796513e+01 2.69435487e+01 | 4.10184085e+01 8.51796513e+01 2.69435487e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFT (Configuration in file "config-Ta-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 207.91795629210011 2^p V(r_1,...,r_N) = 207.91795629210043 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.55307325e+01 -2.12420485e+01 -1.11978438e+01 | -2.55307325e+01 -2.12420485e+01 -1.11978438e+01 1 4.94001558e+01 2.29253306e+01 8.04538725e+01 | 4.94001558e+01 2.29253306e+01 8.04538725e+01 2 4.58950760e+01 -4.69940537e+01 -4.04478979e+01 | 4.58950760e+01 -4.69940537e+01 -4.04478979e+01 3 -6.97644992e+01 4.53107716e+01 -2.88081307e+01 | -6.97644992e+01 4.53107716e+01 -2.88081307e+01 4 -2.55307325e+01 -2.12420485e+01 -1.11978438e+01 | -2.55307325e+01 -2.12420485e+01 -1.11978438e+01 5 4.94001558e+01 2.29253306e+01 8.04538725e+01 | 4.94001558e+01 2.29253306e+01 8.04538725e+01 6 4.58950760e+01 -4.69940537e+01 -4.04478979e+01 | 4.58950760e+01 -4.69940537e+01 -4.04478979e+01 7 -6.97644992e+01 4.53107716e+01 -2.88081307e+01 | -6.97644992e+01 4.53107716e+01 -2.88081307e+01 8 -2.55307325e+01 -2.12420485e+01 -1.11978438e+01 | -2.55307325e+01 -2.12420485e+01 -1.11978438e+01 9 4.94001558e+01 2.29253306e+01 8.04538725e+01 | 4.94001558e+01 2.29253306e+01 8.04538725e+01 10 4.58950760e+01 -4.69940537e+01 -4.04478979e+01 | 4.58950760e+01 -4.69940537e+01 -4.04478979e+01 11 -6.97644992e+01 4.53107716e+01 -2.88081307e+01 | -6.97644992e+01 4.53107716e+01 -2.88081307e+01 12 -2.55307325e+01 -2.12420485e+01 -1.11978438e+01 | -2.55307325e+01 -2.12420485e+01 -1.11978438e+01 13 4.94001558e+01 2.29253306e+01 8.04538725e+01 | 4.94001558e+01 2.29253306e+01 8.04538725e+01 14 4.58950760e+01 -4.69940537e+01 -4.04478979e+01 | 4.58950760e+01 -4.69940537e+01 -4.04478979e+01 15 -6.97644992e+01 4.53107716e+01 -2.88081307e+01 | -6.97644992e+01 4.53107716e+01 -2.88081307e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFF (Configuration in file "config-Ta-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 210.4633275276817 2^p V(r_1,...,r_N) = 210.46332752768174 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.07635643e+02 -1.72510793e+02 -2.11635283e+02 | -2.07635643e+02 -1.72510793e+02 -2.11635283e+02 1 1.19915636e+02 2.41567091e+02 -5.78054203e+01 | 1.19915636e+02 2.41567091e+02 -5.78054203e+01 2 1.27676023e+02 -1.25489431e+02 2.23312287e+02 | 1.27676023e+02 -1.25489431e+02 2.23312287e+02 3 -3.99560162e+01 5.64331330e+01 4.61284163e+01 | -3.99560162e+01 5.64331330e+01 4.61284163e+01 4 -2.07635643e+02 -1.72510793e+02 -2.11635283e+02 | -2.07635643e+02 -1.72510793e+02 -2.11635283e+02 5 1.19915636e+02 2.41567091e+02 -5.78054203e+01 | 1.19915636e+02 2.41567091e+02 -5.78054203e+01 6 1.27676023e+02 -1.25489431e+02 2.23312287e+02 | 1.27676023e+02 -1.25489431e+02 2.23312287e+02 7 -3.99560162e+01 5.64331330e+01 4.61284163e+01 | -3.99560162e+01 5.64331330e+01 4.61284163e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTT (Configuration in file "config-Ta-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 138.71331141738426 2^p V(r_1,...,r_N) = 138.71331141738446 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.29817631e+01 -3.23526344e+01 -2.80481030e+00 | -2.29817631e+01 -3.23526344e+01 -2.80481030e+00 1 1.08188139e+02 4.83206342e+01 -2.15422358e+01 | 1.08188139e+02 4.83206342e+01 -2.15422358e+01 2 -3.45731125e+01 2.35293797e+00 -9.80999201e+00 | -3.45731125e+01 2.35293797e+00 -9.80999201e+00 3 -5.06332629e+01 -1.83209378e+01 3.41570382e+01 | -5.06332629e+01 -1.83209378e+01 3.41570382e+01 4 -2.29817631e+01 -3.23526344e+01 -2.80481030e+00 | -2.29817631e+01 -3.23526344e+01 -2.80481030e+00 5 1.08188139e+02 4.83206342e+01 -2.15422358e+01 | 1.08188139e+02 4.83206342e+01 -2.15422358e+01 6 -3.45731125e+01 2.35293797e+00 -9.80999201e+00 | -3.45731125e+01 2.35293797e+00 -9.80999201e+00 7 -5.06332629e+01 -1.83209378e+01 3.41570382e+01 | -5.06332629e+01 -1.83209378e+01 3.41570382e+01 8 -2.29817631e+01 -3.23526344e+01 -2.80481030e+00 | -2.29817631e+01 -3.23526344e+01 -2.80481030e+00 9 1.08188139e+02 4.83206342e+01 -2.15422358e+01 | 1.08188139e+02 4.83206342e+01 -2.15422358e+01 10 -3.45731125e+01 2.35293797e+00 -9.80999201e+00 | -3.45731125e+01 2.35293797e+00 -9.80999201e+00 11 -5.06332629e+01 -1.83209378e+01 3.41570382e+01 | -5.06332629e+01 -1.83209378e+01 3.41570382e+01 12 -2.29817631e+01 -3.23526344e+01 -2.80481030e+00 | -2.29817631e+01 -3.23526344e+01 -2.80481030e+00 13 1.08188139e+02 4.83206342e+01 -2.15422358e+01 | 1.08188139e+02 4.83206342e+01 -2.15422358e+01 14 -3.45731125e+01 2.35293797e+00 -9.80999201e+00 | -3.45731125e+01 2.35293797e+00 -9.80999201e+00 15 -5.06332629e+01 -1.83209378e+01 3.41570382e+01 | -5.06332629e+01 -1.83209378e+01 3.41570382e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTF (Configuration in file "config-Ta-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 209.4248138106078 2^p V(r_1,...,r_N) = 209.42481381060793 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.86868319e+02 -1.99803501e+02 -2.43739371e+02 | -1.86868319e+02 -1.99803501e+02 -2.43739371e+02 1 1.97562628e+02 1.31187673e+02 -7.34229422e+01 | 1.97562628e+02 1.31187673e+02 -7.34229422e+01 2 6.41446762e+01 -2.53168925e+00 5.16630894e+01 | 6.41446762e+01 -2.53168925e+00 5.16630894e+01 3 -7.48389855e+01 7.11475171e+01 2.65499224e+02 | -7.48389855e+01 7.11475171e+01 2.65499224e+02 4 -1.86868319e+02 -1.99803501e+02 -2.43739371e+02 | -1.86868319e+02 -1.99803501e+02 -2.43739371e+02 5 1.97562628e+02 1.31187673e+02 -7.34229422e+01 | 1.97562628e+02 1.31187673e+02 -7.34229422e+01 6 6.41446762e+01 -2.53168925e+00 5.16630894e+01 | 6.41446762e+01 -2.53168925e+00 5.16630894e+01 7 -7.48389855e+01 7.11475171e+01 2.65499224e+02 | -7.48389855e+01 7.11475171e+01 2.65499224e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FFT (Configuration in file "config-Ta-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 47.55849139616904 2^p V(r_1,...,r_N) = 47.55849139616899 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.91097660e+00 -5.21933485e+01 -1.97381864e+01 | 3.91097660e+00 -5.21933485e+01 -1.97381864e+01 1 -8.65015495e+00 4.43072924e+01 -4.73541636e+00 | -8.65015495e+00 4.43072924e+01 -4.73541636e+00 2 2.72360645e+01 -5.66026464e+01 3.10041838e+00 | 2.72360645e+01 -5.66026464e+01 3.10041838e+00 3 -2.24968861e+01 6.44887025e+01 2.13731844e+01 | -2.24968861e+01 6.44887025e+01 2.13731844e+01 4 3.91097660e+00 -5.21933485e+01 -1.97381864e+01 | 3.91097660e+00 -5.21933485e+01 -1.97381864e+01 5 -8.65015495e+00 4.43072924e+01 -4.73541636e+00 | -8.65015495e+00 4.43072924e+01 -4.73541636e+00 6 2.72360645e+01 -5.66026464e+01 3.10041838e+00 | 2.72360645e+01 -5.66026464e+01 3.10041838e+00 7 -2.24968861e+01 6.44887025e+01 2.13731844e+01 | -2.24968861e+01 6.44887025e+01 2.13731844e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag O Ta, PBC = TTT (Configuration in file "config-AgOTa-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)) = 391.3705839448779 2^p V(r_1,...,r_N) = 391.3705839448777 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.01810012e+02 -4.39233111e+01 -6.40012025e+01 | -1.01810012e+02 -4.39233111e+01 -6.40012025e+01 1 3.72154329e+01 8.82956662e+01 7.18304092e+01 | 3.72154329e+01 8.82956662e+01 7.18304092e+01 2 6.96932092e+01 -5.00852035e+01 -1.69032495e+01 | 6.96932092e+01 -5.00852035e+01 -1.69032495e+01 3 -5.09862967e+00 5.71284834e+00 9.07404276e+00 | -5.09862967e+00 5.71284834e+00 9.07404276e+00 4 -1.01810012e+02 -4.39233111e+01 -6.40012025e+01 | -1.01810012e+02 -4.39233111e+01 -6.40012025e+01 5 3.72154329e+01 8.82956662e+01 7.18304092e+01 | 3.72154329e+01 8.82956662e+01 7.18304092e+01 6 6.96932092e+01 -5.00852035e+01 -1.69032495e+01 | 6.96932092e+01 -5.00852035e+01 -1.69032495e+01 7 -5.09862967e+00 5.71284834e+00 9.07404276e+00 | -5.09862967e+00 5.71284834e+00 9.07404276e+00 8 -1.01810012e+02 -4.39233111e+01 -6.40012025e+01 | -1.01810012e+02 -4.39233111e+01 -6.40012025e+01 9 3.72154329e+01 8.82956662e+01 7.18304092e+01 | 3.72154329e+01 8.82956662e+01 7.18304092e+01 10 6.96932092e+01 -5.00852035e+01 -1.69032495e+01 | 6.96932092e+01 -5.00852035e+01 -1.69032495e+01 11 -5.09862967e+00 5.71284834e+00 9.07404276e+00 | -5.09862967e+00 5.71284834e+00 9.07404276e+00 12 -1.01810012e+02 -4.39233111e+01 -6.40012025e+01 | -1.01810012e+02 -4.39233111e+01 -6.40012025e+01 13 3.72154329e+01 8.82956662e+01 7.18304092e+01 | 3.72154329e+01 8.82956662e+01 7.18304092e+01 14 6.96932092e+01 -5.00852035e+01 -1.69032495e+01 | 6.96932092e+01 -5.00852035e+01 -1.69032495e+01 15 -5.09862967e+00 5.71284834e+00 9.07404276e+00 | -5.09862967e+00 5.71284834e+00 9.07404276e+00 16 -1.01810012e+02 -4.39233111e+01 -6.40012025e+01 | -1.01810012e+02 -4.39233111e+01 -6.40012025e+01 17 3.72154329e+01 8.82956662e+01 7.18304092e+01 | 3.72154329e+01 8.82956662e+01 7.18304092e+01 18 6.96932092e+01 -5.00852035e+01 -1.69032495e+01 | 6.96932092e+01 -5.00852035e+01 -1.69032495e+01 19 -5.09862967e+00 5.71284834e+00 9.07404276e+00 | -5.09862967e+00 5.71284834e+00 9.07404276e+00 20 -1.01810012e+02 -4.39233111e+01 -6.40012025e+01 | -1.01810012e+02 -4.39233111e+01 -6.40012025e+01 21 3.72154329e+01 8.82956662e+01 7.18304092e+01 | 3.72154329e+01 8.82956662e+01 7.18304092e+01 22 6.96932092e+01 -5.00852035e+01 -1.69032495e+01 | 6.96932092e+01 -5.00852035e+01 -1.69032495e+01 23 -5.09862967e+00 5.71284834e+00 9.07404276e+00 | -5.09862967e+00 5.71284834e+00 9.07404276e+00 24 -1.01810012e+02 -4.39233111e+01 -6.40012025e+01 | -1.01810012e+02 -4.39233111e+01 -6.40012025e+01 25 3.72154329e+01 8.82956662e+01 7.18304092e+01 | 3.72154329e+01 8.82956662e+01 7.18304092e+01 26 6.96932092e+01 -5.00852035e+01 -1.69032495e+01 | 6.96932092e+01 -5.00852035e+01 -1.69032495e+01 27 -5.09862967e+00 5.71284834e+00 9.07404276e+00 | -5.09862967e+00 5.71284834e+00 9.07404276e+00 28 -1.01810012e+02 -4.39233111e+01 -6.40012025e+01 | -1.01810012e+02 -4.39233111e+01 -6.40012025e+01 29 3.72154329e+01 8.82956662e+01 7.18304092e+01 | 3.72154329e+01 8.82956662e+01 7.18304092e+01 30 6.96932092e+01 -5.00852035e+01 -1.69032495e+01 | 6.96932092e+01 -5.00852035e+01 -1.69032495e+01 31 -5.09862967e+00 5.71284834e+00 9.07404276e+00 | -5.09862967e+00 5.71284834e+00 9.07404276e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag O Ta, PBC = TTF (Configuration in file "config-AgOTa-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)) = 65.30691188185467 2^p V(r_1,...,r_N) = 65.3069118818546 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.07394106e+01 1.81135247e+01 -3.49998272e+01 | -2.07394106e+01 1.81135247e+01 -3.49998272e+01 1 5.21138043e+01 -4.34070416e+00 -4.90664551e+01 | 5.21138043e+01 -4.34070416e+00 -4.90664551e+01 2 1.64037015e+01 2.42364772e+01 1.35897057e+01 | 1.64037015e+01 2.42364772e+01 1.35897057e+01 3 -4.77780951e+01 -3.80092978e+01 7.04765767e+01 | -4.77780951e+01 -3.80092978e+01 7.04765767e+01 4 -2.07394106e+01 1.81135247e+01 -3.49998272e+01 | -2.07394106e+01 1.81135247e+01 -3.49998272e+01 5 5.21138043e+01 -4.34070416e+00 -4.90664551e+01 | 5.21138043e+01 -4.34070416e+00 -4.90664551e+01 6 1.64037015e+01 2.42364772e+01 1.35897057e+01 | 1.64037015e+01 2.42364772e+01 1.35897057e+01 7 -4.77780951e+01 -3.80092978e+01 7.04765767e+01 | -4.77780951e+01 -3.80092978e+01 7.04765767e+01 8 -2.07394106e+01 1.81135247e+01 -3.49998272e+01 | -2.07394106e+01 1.81135247e+01 -3.49998272e+01 9 5.21138043e+01 -4.34070416e+00 -4.90664551e+01 | 5.21138043e+01 -4.34070416e+00 -4.90664551e+01 10 1.64037015e+01 2.42364772e+01 1.35897057e+01 | 1.64037015e+01 2.42364772e+01 1.35897057e+01 11 -4.77780951e+01 -3.80092978e+01 7.04765767e+01 | -4.77780951e+01 -3.80092978e+01 7.04765767e+01 12 -2.07394106e+01 1.81135247e+01 -3.49998272e+01 | -2.07394106e+01 1.81135247e+01 -3.49998272e+01 13 5.21138043e+01 -4.34070416e+00 -4.90664551e+01 | 5.21138043e+01 -4.34070416e+00 -4.90664551e+01 14 1.64037015e+01 2.42364772e+01 1.35897057e+01 | 1.64037015e+01 2.42364772e+01 1.35897057e+01 15 -4.77780951e+01 -3.80092978e+01 7.04765767e+01 | -4.77780951e+01 -3.80092978e+01 7.04765767e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag O Ta, PBC = TFT (Configuration in file "config-AgOTa-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)) = 70.12374014876148 2^p V(r_1,...,r_N) = 70.12374014876158 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.99235564e+01 -4.51448705e+01 -2.87344809e+01 | -1.99235564e+01 -4.51448705e+01 -2.87344809e+01 1 3.85898731e+01 8.38019934e+01 -3.90441942e+01 | 3.85898731e+01 8.38019934e+01 -3.90441942e+01 2 -1.59332904e+01 -6.21351373e+01 4.51512125e+01 | -1.59332904e+01 -6.21351373e+01 4.51512125e+01 3 -2.73302635e+00 2.34780144e+01 2.26274626e+01 | -2.73302635e+00 2.34780144e+01 2.26274626e+01 4 -1.99235564e+01 -4.51448705e+01 -2.87344809e+01 | -1.99235564e+01 -4.51448705e+01 -2.87344809e+01 5 3.85898731e+01 8.38019934e+01 -3.90441942e+01 | 3.85898731e+01 8.38019934e+01 -3.90441942e+01 6 -1.59332904e+01 -6.21351373e+01 4.51512125e+01 | -1.59332904e+01 -6.21351373e+01 4.51512125e+01 7 -2.73302635e+00 2.34780144e+01 2.26274626e+01 | -2.73302635e+00 2.34780144e+01 2.26274626e+01 8 -1.99235564e+01 -4.51448705e+01 -2.87344809e+01 | -1.99235564e+01 -4.51448705e+01 -2.87344809e+01 9 3.85898731e+01 8.38019934e+01 -3.90441942e+01 | 3.85898731e+01 8.38019934e+01 -3.90441942e+01 10 -1.59332904e+01 -6.21351373e+01 4.51512125e+01 | -1.59332904e+01 -6.21351373e+01 4.51512125e+01 11 -2.73302635e+00 2.34780144e+01 2.26274626e+01 | -2.73302635e+00 2.34780144e+01 2.26274626e+01 12 -1.99235564e+01 -4.51448705e+01 -2.87344809e+01 | -1.99235564e+01 -4.51448705e+01 -2.87344809e+01 13 3.85898731e+01 8.38019934e+01 -3.90441942e+01 | 3.85898731e+01 8.38019934e+01 -3.90441942e+01 14 -1.59332904e+01 -6.21351373e+01 4.51512125e+01 | -1.59332904e+01 -6.21351373e+01 4.51512125e+01 15 -2.73302635e+00 2.34780144e+01 2.26274626e+01 | -2.73302635e+00 2.34780144e+01 2.26274626e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag O Ta, PBC = TFF (Configuration in file "config-AgOTa-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)) = 62.099032915291914 2^p V(r_1,...,r_N) = 62.09903291529192 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.19154518e+01 -6.29301130e+01 -4.41131984e+01 | -4.19154518e+01 -6.29301130e+01 -4.41131984e+01 1 1.73504107e+01 1.27489643e+02 -7.35266956e+01 | 1.73504107e+01 1.27489643e+02 -7.35266956e+01 2 2.41079964e+01 -9.26944409e+01 8.61162630e+01 | 2.41079964e+01 -9.26944409e+01 8.61162630e+01 3 4.57044591e-01 2.81349108e+01 3.15236310e+01 | 4.57044591e-01 2.81349108e+01 3.15236310e+01 4 -4.19154518e+01 -6.29301130e+01 -4.41131984e+01 | -4.19154518e+01 -6.29301130e+01 -4.41131984e+01 5 1.73504107e+01 1.27489643e+02 -7.35266956e+01 | 1.73504107e+01 1.27489643e+02 -7.35266956e+01 6 2.41079964e+01 -9.26944409e+01 8.61162630e+01 | 2.41079964e+01 -9.26944409e+01 8.61162630e+01 7 4.57044591e-01 2.81349108e+01 3.15236310e+01 | 4.57044591e-01 2.81349108e+01 3.15236310e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag O Ta, PBC = FTT (Configuration in file "config-AgOTa-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)) = 22.691464608118938 2^p V(r_1,...,r_N) = 22.691464608118935 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.53433946e+01 -6.02323681e+00 3.57966117e+00 | -1.53433946e+01 -6.02323681e+00 3.57966117e+00 1 2.26466880e+01 1.91267060e+01 -1.30211767e+01 | 2.26466880e+01 1.91267060e+01 -1.30211767e+01 2 2.56491444e+01 -2.81362530e+01 -8.15409701e+00 | 2.56491444e+01 -2.81362530e+01 -8.15409701e+00 3 -3.29524378e+01 1.50327838e+01 1.75956125e+01 | -3.29524378e+01 1.50327838e+01 1.75956125e+01 4 -1.53433946e+01 -6.02323681e+00 3.57966117e+00 | -1.53433946e+01 -6.02323681e+00 3.57966117e+00 5 2.26466880e+01 1.91267060e+01 -1.30211767e+01 | 2.26466880e+01 1.91267060e+01 -1.30211767e+01 6 2.56491444e+01 -2.81362530e+01 -8.15409701e+00 | 2.56491444e+01 -2.81362530e+01 -8.15409701e+00 7 -3.29524378e+01 1.50327838e+01 1.75956125e+01 | -3.29524378e+01 1.50327838e+01 1.75956125e+01 8 -1.53433946e+01 -6.02323681e+00 3.57966117e+00 | -1.53433946e+01 -6.02323681e+00 3.57966117e+00 9 2.26466880e+01 1.91267060e+01 -1.30211767e+01 | 2.26466880e+01 1.91267060e+01 -1.30211767e+01 10 2.56491444e+01 -2.81362530e+01 -8.15409701e+00 | 2.56491444e+01 -2.81362530e+01 -8.15409701e+00 11 -3.29524378e+01 1.50327838e+01 1.75956125e+01 | -3.29524378e+01 1.50327838e+01 1.75956125e+01 12 -1.53433946e+01 -6.02323681e+00 3.57966117e+00 | -1.53433946e+01 -6.02323681e+00 3.57966117e+00 13 2.26466880e+01 1.91267060e+01 -1.30211767e+01 | 2.26466880e+01 1.91267060e+01 -1.30211767e+01 14 2.56491444e+01 -2.81362530e+01 -8.15409701e+00 | 2.56491444e+01 -2.81362530e+01 -8.15409701e+00 15 -3.29524378e+01 1.50327838e+01 1.75956125e+01 | -3.29524378e+01 1.50327838e+01 1.75956125e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag O Ta, PBC = FTF (Configuration in file "config-AgOTa-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6.609111930589483 2^p V(r_1,...,r_N) = 6.609111930589478 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.54958088e+00 2.22413807e+01 -1.18692085e+01 | -8.54958088e+00 2.22413807e+01 -1.18692085e+01 1 1.55187754e+01 -4.61302238e+00 -1.83085107e+01 | 1.55187754e+01 -4.61302238e+00 -1.83085107e+01 2 2.07884908e+01 8.47532858e+00 1.25406778e+01 | 2.07884908e+01 8.47532858e+00 1.25406778e+01 3 -2.77576853e+01 -2.61036869e+01 1.76370413e+01 | -2.77576853e+01 -2.61036869e+01 1.76370413e+01 4 -8.54958088e+00 2.22413807e+01 -1.18692085e+01 | -8.54958088e+00 2.22413807e+01 -1.18692085e+01 5 1.55187754e+01 -4.61302238e+00 -1.83085107e+01 | 1.55187754e+01 -4.61302238e+00 -1.83085107e+01 6 2.07884908e+01 8.47532858e+00 1.25406778e+01 | 2.07884908e+01 8.47532858e+00 1.25406778e+01 7 -2.77576853e+01 -2.61036869e+01 1.76370413e+01 | -2.77576853e+01 -2.61036869e+01 1.76370413e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag O Ta, PBC = FFT (Configuration in file "config-AgOTa-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)) = 47.25351666171775 2^p V(r_1,...,r_N) = 47.25351666171771 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.62196788e+01 -1.68459044e+01 2.61997465e+01 | -7.62196788e+01 -1.68459044e+01 2.61997465e+01 1 1.46725210e+01 5.65393790e+01 1.46188038e+01 | 1.46725210e+01 5.65393790e+01 1.46188038e+01 2 7.53702172e+01 -5.53288930e+01 -3.64264140e+01 | 7.53702172e+01 -5.53288930e+01 -3.64264140e+01 3 -1.38230594e+01 1.56354185e+01 -4.39213617e+00 | -1.38230594e+01 1.56354185e+01 -4.39213617e+00 4 -7.62196788e+01 -1.68459044e+01 2.61997465e+01 | -7.62196788e+01 -1.68459044e+01 2.61997465e+01 5 1.46725210e+01 5.65393790e+01 1.46188038e+01 | 1.46725210e+01 5.65393790e+01 1.46188038e+01 6 7.53702172e+01 -5.53288930e+01 -3.64264140e+01 | 7.53702172e+01 -5.53288930e+01 -3.64264140e+01 7 -1.38230594e+01 1.56354185e+01 -4.39213617e+00 | -1.38230594e+01 1.56354185e+01 -4.39213617e+00 ------------------------------------------------------------------------------------------------------------------------ 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.