!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KimSeolJi_2017_PtV__MO_912978207512_000 Supported species : Pt V random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTT (Configuration in file "config-Pt-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 778.0355267501351 2^p V(r_1,...,r_N) = 778.0355267501394 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.00582051e+01 -7.23071495e+01 8.49822469e+00 | 7.00582051e+01 -7.23071495e+01 8.49822469e+00 1 -6.78296409e+01 6.19941032e+01 -1.17678292e+01 | -6.78296409e+01 6.19941032e+01 -1.17678292e+01 2 -4.06002386e+01 -2.40745003e+01 -2.33205438e+01 | -4.06002386e+01 -2.40745003e+01 -2.33205438e+01 3 3.83716744e+01 3.43875466e+01 2.65901484e+01 | 3.83716744e+01 3.43875466e+01 2.65901484e+01 4 7.00582051e+01 -7.23071495e+01 8.49822469e+00 | 7.00582051e+01 -7.23071495e+01 8.49822469e+00 5 -6.78296409e+01 6.19941032e+01 -1.17678292e+01 | -6.78296409e+01 6.19941032e+01 -1.17678292e+01 6 -4.06002386e+01 -2.40745003e+01 -2.33205438e+01 | -4.06002386e+01 -2.40745003e+01 -2.33205438e+01 7 3.83716744e+01 3.43875466e+01 2.65901484e+01 | 3.83716744e+01 3.43875466e+01 2.65901484e+01 8 7.00582051e+01 -7.23071495e+01 8.49822469e+00 | 7.00582051e+01 -7.23071495e+01 8.49822469e+00 9 -6.78296409e+01 6.19941032e+01 -1.17678292e+01 | -6.78296409e+01 6.19941032e+01 -1.17678292e+01 10 -4.06002386e+01 -2.40745003e+01 -2.33205438e+01 | -4.06002386e+01 -2.40745003e+01 -2.33205438e+01 11 3.83716744e+01 3.43875466e+01 2.65901484e+01 | 3.83716744e+01 3.43875466e+01 2.65901484e+01 12 7.00582051e+01 -7.23071495e+01 8.49822469e+00 | 7.00582051e+01 -7.23071495e+01 8.49822469e+00 13 -6.78296409e+01 6.19941032e+01 -1.17678292e+01 | -6.78296409e+01 6.19941032e+01 -1.17678292e+01 14 -4.06002386e+01 -2.40745003e+01 -2.33205438e+01 | -4.06002386e+01 -2.40745003e+01 -2.33205438e+01 15 3.83716744e+01 3.43875466e+01 2.65901484e+01 | 3.83716744e+01 3.43875466e+01 2.65901484e+01 16 7.00582051e+01 -7.23071495e+01 8.49822469e+00 | 7.00582051e+01 -7.23071495e+01 8.49822469e+00 17 -6.78296409e+01 6.19941032e+01 -1.17678292e+01 | -6.78296409e+01 6.19941032e+01 -1.17678292e+01 18 -4.06002386e+01 -2.40745003e+01 -2.33205438e+01 | -4.06002386e+01 -2.40745003e+01 -2.33205438e+01 19 3.83716744e+01 3.43875466e+01 2.65901484e+01 | 3.83716744e+01 3.43875466e+01 2.65901484e+01 20 7.00582051e+01 -7.23071495e+01 8.49822469e+00 | 7.00582051e+01 -7.23071495e+01 8.49822469e+00 21 -6.78296409e+01 6.19941032e+01 -1.17678292e+01 | -6.78296409e+01 6.19941032e+01 -1.17678292e+01 22 -4.06002386e+01 -2.40745003e+01 -2.33205438e+01 | -4.06002386e+01 -2.40745003e+01 -2.33205438e+01 23 3.83716744e+01 3.43875466e+01 2.65901484e+01 | 3.83716744e+01 3.43875466e+01 2.65901484e+01 24 7.00582051e+01 -7.23071495e+01 8.49822469e+00 | 7.00582051e+01 -7.23071495e+01 8.49822469e+00 25 -6.78296409e+01 6.19941032e+01 -1.17678292e+01 | -6.78296409e+01 6.19941032e+01 -1.17678292e+01 26 -4.06002386e+01 -2.40745003e+01 -2.33205438e+01 | -4.06002386e+01 -2.40745003e+01 -2.33205438e+01 27 3.83716744e+01 3.43875466e+01 2.65901484e+01 | 3.83716744e+01 3.43875466e+01 2.65901484e+01 28 7.00582051e+01 -7.23071495e+01 8.49822469e+00 | 7.00582051e+01 -7.23071495e+01 8.49822469e+00 29 -6.78296409e+01 6.19941032e+01 -1.17678292e+01 | -6.78296409e+01 6.19941032e+01 -1.17678292e+01 30 -4.06002386e+01 -2.40745003e+01 -2.33205438e+01 | -4.06002386e+01 -2.40745003e+01 -2.33205438e+01 31 3.83716744e+01 3.43875466e+01 2.65901484e+01 | 3.83716744e+01 3.43875466e+01 2.65901484e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTF (Configuration in file "config-Pt-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 348.095031298345 2^p V(r_1,...,r_N) = 348.0950312983453 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.78770881e+01 1.10994809e+02 -1.22530685e+02 | 6.78770881e+01 1.10994809e+02 -1.22530685e+02 1 -8.50095172e+01 -6.08358299e+01 -9.64599274e+01 | -8.50095172e+01 -6.08358299e+01 -9.64599274e+01 2 -1.41619136e+01 -3.30703676e+00 8.07186615e+01 | -1.41619136e+01 -3.30703676e+00 8.07186615e+01 3 3.12943427e+01 -4.68519419e+01 1.38271950e+02 | 3.12943427e+01 -4.68519419e+01 1.38271950e+02 4 6.78770881e+01 1.10994809e+02 -1.22530685e+02 | 6.78770881e+01 1.10994809e+02 -1.22530685e+02 5 -8.50095172e+01 -6.08358299e+01 -9.64599274e+01 | -8.50095172e+01 -6.08358299e+01 -9.64599274e+01 6 -1.41619136e+01 -3.30703676e+00 8.07186615e+01 | -1.41619136e+01 -3.30703676e+00 8.07186615e+01 7 3.12943427e+01 -4.68519419e+01 1.38271950e+02 | 3.12943427e+01 -4.68519419e+01 1.38271950e+02 8 6.78770881e+01 1.10994809e+02 -1.22530685e+02 | 6.78770881e+01 1.10994809e+02 -1.22530685e+02 9 -8.50095172e+01 -6.08358299e+01 -9.64599274e+01 | -8.50095172e+01 -6.08358299e+01 -9.64599274e+01 10 -1.41619136e+01 -3.30703676e+00 8.07186615e+01 | -1.41619136e+01 -3.30703676e+00 8.07186615e+01 11 3.12943427e+01 -4.68519419e+01 1.38271950e+02 | 3.12943427e+01 -4.68519419e+01 1.38271950e+02 12 6.78770881e+01 1.10994809e+02 -1.22530685e+02 | 6.78770881e+01 1.10994809e+02 -1.22530685e+02 13 -8.50095172e+01 -6.08358299e+01 -9.64599274e+01 | -8.50095172e+01 -6.08358299e+01 -9.64599274e+01 14 -1.41619136e+01 -3.30703676e+00 8.07186615e+01 | -1.41619136e+01 -3.30703676e+00 8.07186615e+01 15 3.12943427e+01 -4.68519419e+01 1.38271950e+02 | 3.12943427e+01 -4.68519419e+01 1.38271950e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFT (Configuration in file "config-Pt-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 368.61320568314665 2^p V(r_1,...,r_N) = 368.6132056831466 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.24321375e+01 -1.02656485e+02 -5.33845605e+01 | 8.24321375e+01 -1.02656485e+02 -5.33845605e+01 1 -5.64120367e+01 1.00366680e+02 -2.50216988e+01 | -5.64120367e+01 1.00366680e+02 -2.50216988e+01 2 -9.75974694e+01 -1.11888060e+02 3.00999815e+01 | -9.75974694e+01 -1.11888060e+02 3.00999815e+01 3 7.15773687e+01 1.14177866e+02 4.83062778e+01 | 7.15773687e+01 1.14177866e+02 4.83062778e+01 4 8.24321375e+01 -1.02656485e+02 -5.33845605e+01 | 8.24321375e+01 -1.02656485e+02 -5.33845605e+01 5 -5.64120367e+01 1.00366680e+02 -2.50216988e+01 | -5.64120367e+01 1.00366680e+02 -2.50216988e+01 6 -9.75974694e+01 -1.11888060e+02 3.00999815e+01 | -9.75974694e+01 -1.11888060e+02 3.00999815e+01 7 7.15773687e+01 1.14177866e+02 4.83062778e+01 | 7.15773687e+01 1.14177866e+02 4.83062778e+01 8 8.24321375e+01 -1.02656485e+02 -5.33845605e+01 | 8.24321375e+01 -1.02656485e+02 -5.33845605e+01 9 -5.64120367e+01 1.00366680e+02 -2.50216988e+01 | -5.64120367e+01 1.00366680e+02 -2.50216988e+01 10 -9.75974694e+01 -1.11888060e+02 3.00999815e+01 | -9.75974694e+01 -1.11888060e+02 3.00999815e+01 11 7.15773687e+01 1.14177866e+02 4.83062778e+01 | 7.15773687e+01 1.14177866e+02 4.83062778e+01 12 8.24321375e+01 -1.02656485e+02 -5.33845605e+01 | 8.24321375e+01 -1.02656485e+02 -5.33845605e+01 13 -5.64120367e+01 1.00366680e+02 -2.50216988e+01 | -5.64120367e+01 1.00366680e+02 -2.50216988e+01 14 -9.75974694e+01 -1.11888060e+02 3.00999815e+01 | -9.75974694e+01 -1.11888060e+02 3.00999815e+01 15 7.15773687e+01 1.14177866e+02 4.83062778e+01 | 7.15773687e+01 1.14177866e+02 4.83062778e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFF (Configuration in file "config-Pt-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 113.55218616915485 2^p V(r_1,...,r_N) = 113.55218616915488 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.91600274e+01 -1.01363823e+02 -6.51269102e+01 | 4.91600274e+01 -1.01363823e+02 -6.51269102e+01 1 -5.62603526e+01 9.70640359e+01 -6.00114031e+01 | -5.62603526e+01 9.70640359e+01 -6.00114031e+01 2 -5.17977186e+01 -7.71943521e+01 7.36252131e+01 | -5.17977186e+01 -7.71943521e+01 7.36252131e+01 3 5.88980438e+01 8.14941394e+01 5.15131003e+01 | 5.88980438e+01 8.14941394e+01 5.15131003e+01 4 4.91600274e+01 -1.01363823e+02 -6.51269102e+01 | 4.91600274e+01 -1.01363823e+02 -6.51269102e+01 5 -5.62603526e+01 9.70640359e+01 -6.00114031e+01 | -5.62603526e+01 9.70640359e+01 -6.00114031e+01 6 -5.17977186e+01 -7.71943521e+01 7.36252131e+01 | -5.17977186e+01 -7.71943521e+01 7.36252131e+01 7 5.88980438e+01 8.14941394e+01 5.15131003e+01 | 5.88980438e+01 8.14941394e+01 5.15131003e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTT (Configuration in file "config-Pt-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 346.0001487526469 2^p V(r_1,...,r_N) = 346.0001487526468 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.61917092e+01 -2.58215660e+01 -1.41229814e+01 | -6.61917092e+01 -2.58215660e+01 -1.41229814e+01 1 5.00670972e+01 -5.43696953e+01 6.05123299e+01 | 5.00670972e+01 -5.43696953e+01 6.05123299e+01 2 8.86240789e+01 6.39646672e+01 -9.08843622e+01 | 8.86240789e+01 6.39646672e+01 -9.08843622e+01 3 -7.24994669e+01 1.62265941e+01 4.44950137e+01 | -7.24994669e+01 1.62265941e+01 4.44950137e+01 4 -6.61917092e+01 -2.58215660e+01 -1.41229814e+01 | -6.61917092e+01 -2.58215660e+01 -1.41229814e+01 5 5.00670972e+01 -5.43696953e+01 6.05123299e+01 | 5.00670972e+01 -5.43696953e+01 6.05123299e+01 6 8.86240789e+01 6.39646672e+01 -9.08843622e+01 | 8.86240789e+01 6.39646672e+01 -9.08843622e+01 7 -7.24994669e+01 1.62265941e+01 4.44950137e+01 | -7.24994669e+01 1.62265941e+01 4.44950137e+01 8 -6.61917092e+01 -2.58215660e+01 -1.41229814e+01 | -6.61917092e+01 -2.58215660e+01 -1.41229814e+01 9 5.00670972e+01 -5.43696953e+01 6.05123299e+01 | 5.00670972e+01 -5.43696953e+01 6.05123299e+01 10 8.86240789e+01 6.39646672e+01 -9.08843622e+01 | 8.86240789e+01 6.39646672e+01 -9.08843622e+01 11 -7.24994669e+01 1.62265941e+01 4.44950137e+01 | -7.24994669e+01 1.62265941e+01 4.44950137e+01 12 -6.61917092e+01 -2.58215660e+01 -1.41229814e+01 | -6.61917092e+01 -2.58215660e+01 -1.41229814e+01 13 5.00670972e+01 -5.43696953e+01 6.05123299e+01 | 5.00670972e+01 -5.43696953e+01 6.05123299e+01 14 8.86240789e+01 6.39646672e+01 -9.08843622e+01 | 8.86240789e+01 6.39646672e+01 -9.08843622e+01 15 -7.24994669e+01 1.62265941e+01 4.44950137e+01 | -7.24994669e+01 1.62265941e+01 4.44950137e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTF (Configuration in file "config-Pt-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 139.0843835278601 2^p V(r_1,...,r_N) = 139.08438352786007 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.40407600e+01 4.49972950e+01 -7.61519663e+01 | -9.40407600e+01 4.49972950e+01 -7.61519663e+01 1 9.85425007e+01 -6.88046174e+01 -9.84064389e+01 | 9.85425007e+01 -6.88046174e+01 -9.84064389e+01 2 6.66000569e+01 4.50479690e+01 9.27380306e+01 | 6.66000569e+01 4.50479690e+01 9.27380306e+01 3 -7.11017976e+01 -2.12406466e+01 8.18203746e+01 | -7.11017976e+01 -2.12406466e+01 8.18203746e+01 4 -9.40407600e+01 4.49972950e+01 -7.61519663e+01 | -9.40407600e+01 4.49972950e+01 -7.61519663e+01 5 9.85425007e+01 -6.88046174e+01 -9.84064389e+01 | 9.85425007e+01 -6.88046174e+01 -9.84064389e+01 6 6.66000569e+01 4.50479690e+01 9.27380306e+01 | 6.66000569e+01 4.50479690e+01 9.27380306e+01 7 -7.11017976e+01 -2.12406466e+01 8.18203746e+01 | -7.11017976e+01 -2.12406466e+01 8.18203746e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FFT (Configuration in file "config-Pt-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 228.076808887763 2^p V(r_1,...,r_N) = 228.076808887763 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.72209753e+01 -5.27007838e+01 5.34200232e+01 | -9.72209753e+01 -5.27007838e+01 5.34200232e+01 1 8.92807962e+01 7.88624439e+01 -5.39452320e+01 | 8.92807962e+01 7.88624439e+01 -5.39452320e+01 2 1.84678809e+02 -1.53245792e+02 -4.92194425e+01 | 1.84678809e+02 -1.53245792e+02 -4.92194425e+01 3 -1.76738630e+02 1.27084132e+02 4.97446512e+01 | -1.76738630e+02 1.27084132e+02 4.97446512e+01 4 -9.72209753e+01 -5.27007838e+01 5.34200232e+01 | -9.72209753e+01 -5.27007838e+01 5.34200232e+01 5 8.92807962e+01 7.88624439e+01 -5.39452320e+01 | 8.92807962e+01 7.88624439e+01 -5.39452320e+01 6 1.84678809e+02 -1.53245792e+02 -4.92194425e+01 | 1.84678809e+02 -1.53245792e+02 -4.92194425e+01 7 -1.76738630e+02 1.27084132e+02 4.97446512e+01 | -1.76738630e+02 1.27084132e+02 4.97446512e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTT (Configuration in file "config-V-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 41.19542048603521 2^p V(r_1,...,r_N) = 41.19542048603506 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.41211288e-03 -5.72847576e+00 -8.71649832e+00 | 4.41211288e-03 -5.72847576e+00 -8.71649832e+00 1 5.47043087e-01 4.26800989e+00 -5.43766310e+00 | 5.47043087e-01 4.26800989e+00 -5.43766310e+00 2 6.82974212e-01 -3.42008433e+00 6.26123681e+00 | 6.82974212e-01 -3.42008433e+00 6.26123681e+00 3 -1.23442941e+00 4.88055020e+00 7.89292461e+00 | -1.23442941e+00 4.88055020e+00 7.89292461e+00 4 4.41211288e-03 -5.72847576e+00 -8.71649832e+00 | 4.41211288e-03 -5.72847576e+00 -8.71649832e+00 5 5.47043087e-01 4.26800989e+00 -5.43766310e+00 | 5.47043087e-01 4.26800989e+00 -5.43766310e+00 6 6.82974212e-01 -3.42008433e+00 6.26123681e+00 | 6.82974212e-01 -3.42008433e+00 6.26123681e+00 7 -1.23442941e+00 4.88055020e+00 7.89292461e+00 | -1.23442941e+00 4.88055020e+00 7.89292461e+00 8 4.41211288e-03 -5.72847576e+00 -8.71649832e+00 | 4.41211288e-03 -5.72847576e+00 -8.71649832e+00 9 5.47043087e-01 4.26800989e+00 -5.43766310e+00 | 5.47043087e-01 4.26800989e+00 -5.43766310e+00 10 6.82974212e-01 -3.42008433e+00 6.26123681e+00 | 6.82974212e-01 -3.42008433e+00 6.26123681e+00 11 -1.23442941e+00 4.88055020e+00 7.89292461e+00 | -1.23442941e+00 4.88055020e+00 7.89292461e+00 12 4.41211288e-03 -5.72847576e+00 -8.71649832e+00 | 4.41211288e-03 -5.72847576e+00 -8.71649832e+00 13 5.47043087e-01 4.26800989e+00 -5.43766310e+00 | 5.47043087e-01 4.26800989e+00 -5.43766310e+00 14 6.82974212e-01 -3.42008433e+00 6.26123681e+00 | 6.82974212e-01 -3.42008433e+00 6.26123681e+00 15 -1.23442941e+00 4.88055020e+00 7.89292461e+00 | -1.23442941e+00 4.88055020e+00 7.89292461e+00 16 4.41211288e-03 -5.72847576e+00 -8.71649832e+00 | 4.41211288e-03 -5.72847576e+00 -8.71649832e+00 17 5.47043087e-01 4.26800989e+00 -5.43766310e+00 | 5.47043087e-01 4.26800989e+00 -5.43766310e+00 18 6.82974212e-01 -3.42008433e+00 6.26123681e+00 | 6.82974212e-01 -3.42008433e+00 6.26123681e+00 19 -1.23442941e+00 4.88055020e+00 7.89292461e+00 | -1.23442941e+00 4.88055020e+00 7.89292461e+00 20 4.41211288e-03 -5.72847576e+00 -8.71649832e+00 | 4.41211288e-03 -5.72847576e+00 -8.71649832e+00 21 5.47043087e-01 4.26800989e+00 -5.43766310e+00 | 5.47043087e-01 4.26800989e+00 -5.43766310e+00 22 6.82974212e-01 -3.42008433e+00 6.26123681e+00 | 6.82974212e-01 -3.42008433e+00 6.26123681e+00 23 -1.23442941e+00 4.88055020e+00 7.89292461e+00 | -1.23442941e+00 4.88055020e+00 7.89292461e+00 24 4.41211288e-03 -5.72847576e+00 -8.71649832e+00 | 4.41211288e-03 -5.72847576e+00 -8.71649832e+00 25 5.47043087e-01 4.26800989e+00 -5.43766310e+00 | 5.47043087e-01 4.26800989e+00 -5.43766310e+00 26 6.82974212e-01 -3.42008433e+00 6.26123681e+00 | 6.82974212e-01 -3.42008433e+00 6.26123681e+00 27 -1.23442941e+00 4.88055020e+00 7.89292461e+00 | -1.23442941e+00 4.88055020e+00 7.89292461e+00 28 4.41211288e-03 -5.72847576e+00 -8.71649832e+00 | 4.41211288e-03 -5.72847576e+00 -8.71649832e+00 29 5.47043087e-01 4.26800989e+00 -5.43766310e+00 | 5.47043087e-01 4.26800989e+00 -5.43766310e+00 30 6.82974212e-01 -3.42008433e+00 6.26123681e+00 | 6.82974212e-01 -3.42008433e+00 6.26123681e+00 31 -1.23442941e+00 4.88055020e+00 7.89292461e+00 | -1.23442941e+00 4.88055020e+00 7.89292461e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTF (Configuration in file "config-V-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -13.728132937491825 2^p V(r_1,...,r_N) = -13.728132937491816 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.86521576e+00 -4.37502373e+00 -1.13725353e+01 | 3.86521576e+00 -4.37502373e+00 -1.13725353e+01 1 -4.04693703e+00 4.04884248e+00 -1.15872722e+01 | -4.04693703e+00 4.04884248e+00 -1.15872722e+01 2 -1.30948907e+00 -2.64501720e+00 1.16358110e+01 | -1.30948907e+00 -2.64501720e+00 1.16358110e+01 3 1.49121035e+00 2.97119845e+00 1.13239965e+01 | 1.49121035e+00 2.97119845e+00 1.13239965e+01 4 3.86521576e+00 -4.37502373e+00 -1.13725353e+01 | 3.86521576e+00 -4.37502373e+00 -1.13725353e+01 5 -4.04693703e+00 4.04884248e+00 -1.15872722e+01 | -4.04693703e+00 4.04884248e+00 -1.15872722e+01 6 -1.30948907e+00 -2.64501720e+00 1.16358110e+01 | -1.30948907e+00 -2.64501720e+00 1.16358110e+01 7 1.49121035e+00 2.97119845e+00 1.13239965e+01 | 1.49121035e+00 2.97119845e+00 1.13239965e+01 8 3.86521576e+00 -4.37502373e+00 -1.13725353e+01 | 3.86521576e+00 -4.37502373e+00 -1.13725353e+01 9 -4.04693703e+00 4.04884248e+00 -1.15872722e+01 | -4.04693703e+00 4.04884248e+00 -1.15872722e+01 10 -1.30948907e+00 -2.64501720e+00 1.16358110e+01 | -1.30948907e+00 -2.64501720e+00 1.16358110e+01 11 1.49121035e+00 2.97119845e+00 1.13239965e+01 | 1.49121035e+00 2.97119845e+00 1.13239965e+01 12 3.86521576e+00 -4.37502373e+00 -1.13725353e+01 | 3.86521576e+00 -4.37502373e+00 -1.13725353e+01 13 -4.04693703e+00 4.04884248e+00 -1.15872722e+01 | -4.04693703e+00 4.04884248e+00 -1.15872722e+01 14 -1.30948907e+00 -2.64501720e+00 1.16358110e+01 | -1.30948907e+00 -2.64501720e+00 1.16358110e+01 15 1.49121035e+00 2.97119845e+00 1.13239965e+01 | 1.49121035e+00 2.97119845e+00 1.13239965e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFT (Configuration in file "config-V-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12.980465015673365 2^p V(r_1,...,r_N) = 12.980465015673431 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.73518170e+00 -1.78013075e+01 5.32179057e+00 | 9.73518170e+00 -1.78013075e+01 5.32179057e+00 1 -5.58492572e+00 1.82501986e+01 8.57929146e+00 | -5.58492572e+00 1.82501986e+01 8.57929146e+00 2 -9.46875985e+00 -1.52224814e+01 -8.27988907e+00 | -9.46875985e+00 -1.52224814e+01 -8.27988907e+00 3 5.31850386e+00 1.47735903e+01 -5.62119296e+00 | 5.31850386e+00 1.47735903e+01 -5.62119296e+00 4 9.73518170e+00 -1.78013075e+01 5.32179057e+00 | 9.73518170e+00 -1.78013075e+01 5.32179057e+00 5 -5.58492572e+00 1.82501986e+01 8.57929146e+00 | -5.58492572e+00 1.82501986e+01 8.57929146e+00 6 -9.46875985e+00 -1.52224814e+01 -8.27988907e+00 | -9.46875985e+00 -1.52224814e+01 -8.27988907e+00 7 5.31850386e+00 1.47735903e+01 -5.62119296e+00 | 5.31850386e+00 1.47735903e+01 -5.62119296e+00 8 9.73518170e+00 -1.78013075e+01 5.32179057e+00 | 9.73518170e+00 -1.78013075e+01 5.32179057e+00 9 -5.58492572e+00 1.82501986e+01 8.57929146e+00 | -5.58492572e+00 1.82501986e+01 8.57929146e+00 10 -9.46875985e+00 -1.52224814e+01 -8.27988907e+00 | -9.46875985e+00 -1.52224814e+01 -8.27988907e+00 11 5.31850386e+00 1.47735903e+01 -5.62119296e+00 | 5.31850386e+00 1.47735903e+01 -5.62119296e+00 12 9.73518170e+00 -1.78013075e+01 5.32179057e+00 | 9.73518170e+00 -1.78013075e+01 5.32179057e+00 13 -5.58492572e+00 1.82501986e+01 8.57929146e+00 | -5.58492572e+00 1.82501986e+01 8.57929146e+00 14 -9.46875985e+00 -1.52224814e+01 -8.27988907e+00 | -9.46875985e+00 -1.52224814e+01 -8.27988907e+00 15 5.31850386e+00 1.47735903e+01 -5.62119296e+00 | 5.31850386e+00 1.47735903e+01 -5.62119296e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFF (Configuration in file "config-V-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.24879567734119 2^p V(r_1,...,r_N) = -11.248795677341185 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.54771113e+00 -7.51939342e+00 -1.01872278e+01 | -2.54771113e+00 -7.51939342e+00 -1.01872278e+01 1 1.76624731e+00 1.17484462e+01 -9.96678300e+00 | 1.76624731e+00 1.17484462e+01 -9.96678300e+00 2 2.14963287e+00 -9.73110444e+00 1.31792384e+01 | 2.14963287e+00 -9.73110444e+00 1.31792384e+01 3 -1.36816905e+00 5.50205167e+00 6.97477238e+00 | -1.36816905e+00 5.50205167e+00 6.97477238e+00 4 -2.54771113e+00 -7.51939342e+00 -1.01872278e+01 | -2.54771113e+00 -7.51939342e+00 -1.01872278e+01 5 1.76624731e+00 1.17484462e+01 -9.96678300e+00 | 1.76624731e+00 1.17484462e+01 -9.96678300e+00 6 2.14963287e+00 -9.73110444e+00 1.31792384e+01 | 2.14963287e+00 -9.73110444e+00 1.31792384e+01 7 -1.36816905e+00 5.50205167e+00 6.97477238e+00 | -1.36816905e+00 5.50205167e+00 6.97477238e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTT (Configuration in file "config-V-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -28.451674168631595 2^p V(r_1,...,r_N) = -28.451674168631612 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.27307319e+00 -1.77048721e-01 -3.99814189e+00 | -8.27307319e+00 -1.77048721e-01 -3.99814189e+00 1 8.00906984e+00 -4.16431263e+00 -5.24230350e+00 | 8.00906984e+00 -4.16431263e+00 -5.24230350e+00 2 8.92177236e+00 4.21822964e+00 4.63724415e+00 | 8.92177236e+00 4.21822964e+00 4.63724415e+00 3 -8.65776901e+00 1.23131714e-01 4.60320124e+00 | -8.65776901e+00 1.23131714e-01 4.60320124e+00 4 -8.27307319e+00 -1.77048721e-01 -3.99814189e+00 | -8.27307319e+00 -1.77048721e-01 -3.99814189e+00 5 8.00906984e+00 -4.16431263e+00 -5.24230350e+00 | 8.00906984e+00 -4.16431263e+00 -5.24230350e+00 6 8.92177236e+00 4.21822964e+00 4.63724415e+00 | 8.92177236e+00 4.21822964e+00 4.63724415e+00 7 -8.65776901e+00 1.23131714e-01 4.60320124e+00 | -8.65776901e+00 1.23131714e-01 4.60320124e+00 8 -8.27307319e+00 -1.77048721e-01 -3.99814189e+00 | -8.27307319e+00 -1.77048721e-01 -3.99814189e+00 9 8.00906984e+00 -4.16431263e+00 -5.24230350e+00 | 8.00906984e+00 -4.16431263e+00 -5.24230350e+00 10 8.92177236e+00 4.21822964e+00 4.63724415e+00 | 8.92177236e+00 4.21822964e+00 4.63724415e+00 11 -8.65776901e+00 1.23131714e-01 4.60320124e+00 | -8.65776901e+00 1.23131714e-01 4.60320124e+00 12 -8.27307319e+00 -1.77048721e-01 -3.99814189e+00 | -8.27307319e+00 -1.77048721e-01 -3.99814189e+00 13 8.00906984e+00 -4.16431263e+00 -5.24230350e+00 | 8.00906984e+00 -4.16431263e+00 -5.24230350e+00 14 8.92177236e+00 4.21822964e+00 4.63724415e+00 | 8.92177236e+00 4.21822964e+00 4.63724415e+00 15 -8.65776901e+00 1.23131714e-01 4.60320124e+00 | -8.65776901e+00 1.23131714e-01 4.60320124e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTF (Configuration in file "config-V-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -22.151480152887768 2^p V(r_1,...,r_N) = -22.15148015288777 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.58262614e+00 9.30164248e-01 -4.47558404e+00 | -4.58262614e+00 9.30164248e-01 -4.47558404e+00 1 4.60639099e+00 -1.63798433e+00 -4.19515227e+00 | 4.60639099e+00 -1.63798433e+00 -4.19515227e+00 2 4.47123900e+00 7.30408508e-01 5.36743392e+00 | 4.47123900e+00 7.30408508e-01 5.36743392e+00 3 -4.49500384e+00 -2.25884222e-02 3.30330239e+00 | -4.49500384e+00 -2.25884222e-02 3.30330239e+00 4 -4.58262614e+00 9.30164248e-01 -4.47558404e+00 | -4.58262614e+00 9.30164248e-01 -4.47558404e+00 5 4.60639099e+00 -1.63798433e+00 -4.19515227e+00 | 4.60639099e+00 -1.63798433e+00 -4.19515227e+00 6 4.47123900e+00 7.30408508e-01 5.36743392e+00 | 4.47123900e+00 7.30408508e-01 5.36743392e+00 7 -4.49500384e+00 -2.25884222e-02 3.30330239e+00 | -4.49500384e+00 -2.25884222e-02 3.30330239e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FFT (Configuration in file "config-V-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.12398604246225939 2^p V(r_1,...,r_N) = 0.12398604246225446 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.48919104e+01 -1.37715332e+01 -2.47566066e+00 | -1.48919104e+01 -1.37715332e+01 -2.47566066e+00 1 1.09140419e+01 1.47763892e+01 -8.38869643e+00 | 1.09140419e+01 1.47763892e+01 -8.38869643e+00 2 1.32709416e+01 -1.27314639e+01 7.56852332e+00 | 1.32709416e+01 -1.27314639e+01 7.56852332e+00 3 -9.29307305e+00 1.17266079e+01 3.29583378e+00 | -9.29307305e+00 1.17266079e+01 3.29583378e+00 4 -1.48919104e+01 -1.37715332e+01 -2.47566066e+00 | -1.48919104e+01 -1.37715332e+01 -2.47566066e+00 5 1.09140419e+01 1.47763892e+01 -8.38869643e+00 | 1.09140419e+01 1.47763892e+01 -8.38869643e+00 6 1.32709416e+01 -1.27314639e+01 7.56852332e+00 | 1.32709416e+01 -1.27314639e+01 7.56852332e+00 7 -9.29307305e+00 1.17266079e+01 3.29583378e+00 | -9.29307305e+00 1.17266079e+01 3.29583378e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pt V, PBC = TTT (Configuration in file "config-PtV-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)) = 417.71518151597775 2^p V(r_1,...,r_N) = 417.71518151597695 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.44949285e+01 1.05526182e+01 8.26759382e+00 | -3.44949285e+01 1.05526182e+01 8.26759382e+00 1 3.05210111e+01 -5.83262857e+01 -2.46098530e+01 | 3.05210111e+01 -5.83262857e+01 -2.46098530e+01 2 6.79836029e+00 5.18406763e+01 4.72923508e+01 | 6.79836029e+00 5.18406763e+01 4.72923508e+01 3 -2.82444282e+00 -4.06700872e+00 -3.09500916e+01 | -2.82444282e+00 -4.06700872e+00 -3.09500916e+01 4 -3.44949285e+01 1.05526182e+01 8.26759382e+00 | -3.44949285e+01 1.05526182e+01 8.26759382e+00 5 3.05210111e+01 -5.83262857e+01 -2.46098530e+01 | 3.05210111e+01 -5.83262857e+01 -2.46098530e+01 6 6.79836029e+00 5.18406763e+01 4.72923508e+01 | 6.79836029e+00 5.18406763e+01 4.72923508e+01 7 -2.82444282e+00 -4.06700872e+00 -3.09500916e+01 | -2.82444282e+00 -4.06700872e+00 -3.09500916e+01 8 -3.44949285e+01 1.05526182e+01 8.26759382e+00 | -3.44949285e+01 1.05526182e+01 8.26759382e+00 9 3.05210111e+01 -5.83262857e+01 -2.46098530e+01 | 3.05210111e+01 -5.83262857e+01 -2.46098530e+01 10 6.79836029e+00 5.18406763e+01 4.72923508e+01 | 6.79836029e+00 5.18406763e+01 4.72923508e+01 11 -2.82444282e+00 -4.06700872e+00 -3.09500916e+01 | -2.82444282e+00 -4.06700872e+00 -3.09500916e+01 12 -3.44949285e+01 1.05526182e+01 8.26759382e+00 | -3.44949285e+01 1.05526182e+01 8.26759382e+00 13 3.05210111e+01 -5.83262857e+01 -2.46098530e+01 | 3.05210111e+01 -5.83262857e+01 -2.46098530e+01 14 6.79836029e+00 5.18406763e+01 4.72923508e+01 | 6.79836029e+00 5.18406763e+01 4.72923508e+01 15 -2.82444282e+00 -4.06700872e+00 -3.09500916e+01 | -2.82444282e+00 -4.06700872e+00 -3.09500916e+01 16 -3.44949285e+01 1.05526182e+01 8.26759382e+00 | -3.44949285e+01 1.05526182e+01 8.26759382e+00 17 3.05210111e+01 -5.83262857e+01 -2.46098530e+01 | 3.05210111e+01 -5.83262857e+01 -2.46098530e+01 18 6.79836029e+00 5.18406763e+01 4.72923508e+01 | 6.79836029e+00 5.18406763e+01 4.72923508e+01 19 -2.82444282e+00 -4.06700872e+00 -3.09500916e+01 | -2.82444282e+00 -4.06700872e+00 -3.09500916e+01 20 -3.44949285e+01 1.05526182e+01 8.26759382e+00 | -3.44949285e+01 1.05526182e+01 8.26759382e+00 21 3.05210111e+01 -5.83262857e+01 -2.46098530e+01 | 3.05210111e+01 -5.83262857e+01 -2.46098530e+01 22 6.79836029e+00 5.18406763e+01 4.72923508e+01 | 6.79836029e+00 5.18406763e+01 4.72923508e+01 23 -2.82444282e+00 -4.06700872e+00 -3.09500916e+01 | -2.82444282e+00 -4.06700872e+00 -3.09500916e+01 24 -3.44949285e+01 1.05526182e+01 8.26759382e+00 | -3.44949285e+01 1.05526182e+01 8.26759382e+00 25 3.05210111e+01 -5.83262857e+01 -2.46098530e+01 | 3.05210111e+01 -5.83262857e+01 -2.46098530e+01 26 6.79836029e+00 5.18406763e+01 4.72923508e+01 | 6.79836029e+00 5.18406763e+01 4.72923508e+01 27 -2.82444282e+00 -4.06700872e+00 -3.09500916e+01 | -2.82444282e+00 -4.06700872e+00 -3.09500916e+01 28 -3.44949285e+01 1.05526182e+01 8.26759382e+00 | -3.44949285e+01 1.05526182e+01 8.26759382e+00 29 3.05210111e+01 -5.83262857e+01 -2.46098530e+01 | 3.05210111e+01 -5.83262857e+01 -2.46098530e+01 30 6.79836029e+00 5.18406763e+01 4.72923508e+01 | 6.79836029e+00 5.18406763e+01 4.72923508e+01 31 -2.82444282e+00 -4.06700872e+00 -3.09500916e+01 | -2.82444282e+00 -4.06700872e+00 -3.09500916e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pt V, PBC = TTF (Configuration in file "config-PtV-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)) = 255.93631976142416 2^p V(r_1,...,r_N) = 255.93631976142433 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.09329540e+02 1.55151991e+02 -7.51102088e+01 | -1.09329540e+02 1.55151991e+02 -7.51102088e+01 1 9.62916364e+01 -1.12275199e+02 -2.47286952e+01 | 9.62916364e+01 -1.12275199e+02 -2.47286952e+01 2 3.54020770e-01 6.17096872e+00 5.00742745e+01 | 3.54020770e-01 6.17096872e+00 5.00742745e+01 3 1.26838825e+01 -4.90477609e+01 4.97646295e+01 | 1.26838825e+01 -4.90477609e+01 4.97646295e+01 4 -1.09329540e+02 1.55151991e+02 -7.51102088e+01 | -1.09329540e+02 1.55151991e+02 -7.51102088e+01 5 9.62916364e+01 -1.12275199e+02 -2.47286952e+01 | 9.62916364e+01 -1.12275199e+02 -2.47286952e+01 6 3.54020770e-01 6.17096872e+00 5.00742745e+01 | 3.54020770e-01 6.17096872e+00 5.00742745e+01 7 1.26838825e+01 -4.90477609e+01 4.97646295e+01 | 1.26838825e+01 -4.90477609e+01 4.97646295e+01 8 -1.09329540e+02 1.55151991e+02 -7.51102088e+01 | -1.09329540e+02 1.55151991e+02 -7.51102088e+01 9 9.62916364e+01 -1.12275199e+02 -2.47286952e+01 | 9.62916364e+01 -1.12275199e+02 -2.47286952e+01 10 3.54020770e-01 6.17096872e+00 5.00742745e+01 | 3.54020770e-01 6.17096872e+00 5.00742745e+01 11 1.26838825e+01 -4.90477609e+01 4.97646295e+01 | 1.26838825e+01 -4.90477609e+01 4.97646295e+01 12 -1.09329540e+02 1.55151991e+02 -7.51102088e+01 | -1.09329540e+02 1.55151991e+02 -7.51102088e+01 13 9.62916364e+01 -1.12275199e+02 -2.47286952e+01 | 9.62916364e+01 -1.12275199e+02 -2.47286952e+01 14 3.54020770e-01 6.17096872e+00 5.00742745e+01 | 3.54020770e-01 6.17096872e+00 5.00742745e+01 15 1.26838825e+01 -4.90477609e+01 4.97646295e+01 | 1.26838825e+01 -4.90477609e+01 4.97646295e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pt V, PBC = TFT (Configuration in file "config-PtV-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)) = 379.1905827630744 2^p V(r_1,...,r_N) = 379.190582763074 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.41868332e+02 -1.87211952e+02 5.02580409e+01 | -1.41868332e+02 -1.87211952e+02 5.02580409e+01 1 1.36011132e+02 1.37412982e+02 1.93432532e+01 | 1.36011132e+02 1.37412982e+02 1.93432532e+01 2 4.59376568e+01 -4.82836033e+01 1.79785682e+01 | 4.59376568e+01 -4.82836033e+01 1.79785682e+01 3 -4.00804562e+01 9.80825728e+01 -8.75798624e+01 | -4.00804562e+01 9.80825728e+01 -8.75798624e+01 4 -1.41868332e+02 -1.87211952e+02 5.02580409e+01 | -1.41868332e+02 -1.87211952e+02 5.02580409e+01 5 1.36011132e+02 1.37412982e+02 1.93432532e+01 | 1.36011132e+02 1.37412982e+02 1.93432532e+01 6 4.59376568e+01 -4.82836033e+01 1.79785682e+01 | 4.59376568e+01 -4.82836033e+01 1.79785682e+01 7 -4.00804562e+01 9.80825728e+01 -8.75798624e+01 | -4.00804562e+01 9.80825728e+01 -8.75798624e+01 8 -1.41868332e+02 -1.87211952e+02 5.02580409e+01 | -1.41868332e+02 -1.87211952e+02 5.02580409e+01 9 1.36011132e+02 1.37412982e+02 1.93432532e+01 | 1.36011132e+02 1.37412982e+02 1.93432532e+01 10 4.59376568e+01 -4.82836033e+01 1.79785682e+01 | 4.59376568e+01 -4.82836033e+01 1.79785682e+01 11 -4.00804562e+01 9.80825728e+01 -8.75798624e+01 | -4.00804562e+01 9.80825728e+01 -8.75798624e+01 12 -1.41868332e+02 -1.87211952e+02 5.02580409e+01 | -1.41868332e+02 -1.87211952e+02 5.02580409e+01 13 1.36011132e+02 1.37412982e+02 1.93432532e+01 | 1.36011132e+02 1.37412982e+02 1.93432532e+01 14 4.59376568e+01 -4.82836033e+01 1.79785682e+01 | 4.59376568e+01 -4.82836033e+01 1.79785682e+01 15 -4.00804562e+01 9.80825728e+01 -8.75798624e+01 | -4.00804562e+01 9.80825728e+01 -8.75798624e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pt V, PBC = TFF (Configuration in file "config-PtV-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 46.574694476055605 2^p V(r_1,...,r_N) = 46.574694476055626 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.93915180e+01 -4.07368798e+01 -1.97546756e+01 | 1.93915180e+01 -4.07368798e+01 -1.97546756e+01 1 -3.97420961e+01 7.30360440e+01 -6.90448324e+01 | -3.97420961e+01 7.30360440e+01 -6.90448324e+01 2 -1.09509987e+01 -5.95699952e+01 3.23750469e+01 | -1.09509987e+01 -5.95699952e+01 3.23750469e+01 3 3.13015767e+01 2.72708311e+01 5.64244611e+01 | 3.13015767e+01 2.72708311e+01 5.64244611e+01 4 1.93915180e+01 -4.07368798e+01 -1.97546756e+01 | 1.93915180e+01 -4.07368798e+01 -1.97546756e+01 5 -3.97420961e+01 7.30360440e+01 -6.90448324e+01 | -3.97420961e+01 7.30360440e+01 -6.90448324e+01 6 -1.09509987e+01 -5.95699952e+01 3.23750469e+01 | -1.09509987e+01 -5.95699952e+01 3.23750469e+01 7 3.13015767e+01 2.72708311e+01 5.64244611e+01 | 3.13015767e+01 2.72708311e+01 5.64244611e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pt V, PBC = FTT (Configuration in file "config-PtV-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)) = 181.9343657554975 2^p V(r_1,...,r_N) = 181.93436575549745 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.17865914e+01 -1.72479244e+01 -2.71632273e-01 | -9.17865914e+01 -1.72479244e+01 -2.71632273e-01 1 4.01010278e+01 2.66426130e+01 1.14759711e+01 | 4.01010278e+01 2.66426130e+01 1.14759711e+01 2 9.19759013e+01 -2.13820070e+01 -2.75724335e+01 | 9.19759013e+01 -2.13820070e+01 -2.75724335e+01 3 -4.02903377e+01 1.19873184e+01 1.63680947e+01 | -4.02903377e+01 1.19873184e+01 1.63680947e+01 4 -9.17865914e+01 -1.72479244e+01 -2.71632273e-01 | -9.17865914e+01 -1.72479244e+01 -2.71632273e-01 5 4.01010278e+01 2.66426130e+01 1.14759711e+01 | 4.01010278e+01 2.66426130e+01 1.14759711e+01 6 9.19759013e+01 -2.13820070e+01 -2.75724335e+01 | 9.19759013e+01 -2.13820070e+01 -2.75724335e+01 7 -4.02903377e+01 1.19873184e+01 1.63680947e+01 | -4.02903377e+01 1.19873184e+01 1.63680947e+01 8 -9.17865914e+01 -1.72479244e+01 -2.71632273e-01 | -9.17865914e+01 -1.72479244e+01 -2.71632273e-01 9 4.01010278e+01 2.66426130e+01 1.14759711e+01 | 4.01010278e+01 2.66426130e+01 1.14759711e+01 10 9.19759013e+01 -2.13820070e+01 -2.75724335e+01 | 9.19759013e+01 -2.13820070e+01 -2.75724335e+01 11 -4.02903377e+01 1.19873184e+01 1.63680947e+01 | -4.02903377e+01 1.19873184e+01 1.63680947e+01 12 -9.17865914e+01 -1.72479244e+01 -2.71632273e-01 | -9.17865914e+01 -1.72479244e+01 -2.71632273e-01 13 4.01010278e+01 2.66426130e+01 1.14759711e+01 | 4.01010278e+01 2.66426130e+01 1.14759711e+01 14 9.19759013e+01 -2.13820070e+01 -2.75724335e+01 | 9.19759013e+01 -2.13820070e+01 -2.75724335e+01 15 -4.02903377e+01 1.19873184e+01 1.63680947e+01 | -4.02903377e+01 1.19873184e+01 1.63680947e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pt V, PBC = FTF (Configuration in file "config-PtV-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)) = 54.31415504943071 2^p V(r_1,...,r_N) = 54.314155049430724 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.41763436e+01 5.59869010e+01 -3.91197562e+01 | -7.41763436e+01 5.59869010e+01 -3.91197562e+01 1 8.77706280e+01 -5.54753712e+01 -4.68180859e+01 | 8.77706280e+01 -5.54753712e+01 -4.68180859e+01 2 1.57944092e+01 1.08504359e+01 3.93491266e+01 | 1.57944092e+01 1.08504359e+01 3.93491266e+01 3 -2.93886936e+01 -1.13619658e+01 4.65887156e+01 | -2.93886936e+01 -1.13619658e+01 4.65887156e+01 4 -7.41763436e+01 5.59869010e+01 -3.91197562e+01 | -7.41763436e+01 5.59869010e+01 -3.91197562e+01 5 8.77706280e+01 -5.54753712e+01 -4.68180859e+01 | 8.77706280e+01 -5.54753712e+01 -4.68180859e+01 6 1.57944092e+01 1.08504359e+01 3.93491266e+01 | 1.57944092e+01 1.08504359e+01 3.93491266e+01 7 -2.93886936e+01 -1.13619658e+01 4.65887156e+01 | -2.93886936e+01 -1.13619658e+01 4.65887156e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pt V, PBC = FFT (Configuration in file "config-PtV-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)) = 126.89601472968603 2^p V(r_1,...,r_N) = 126.89601472968606 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.09133129e+01 -1.16698402e+02 -8.55657180e+01 | -2.09133129e+01 -1.16698402e+02 -8.55657180e+01 1 3.29782873e+01 2.83645452e+01 -2.43009452e+01 | 3.29782873e+01 2.83645452e+01 -2.43009452e+01 2 1.14757175e+02 -8.64158104e+01 4.52867744e+01 | 1.14757175e+02 -8.64158104e+01 4.52867744e+01 3 -1.26822149e+02 1.74749668e+02 6.45798889e+01 | -1.26822149e+02 1.74749668e+02 6.45798889e+01 4 -2.09133129e+01 -1.16698402e+02 -8.55657180e+01 | -2.09133129e+01 -1.16698402e+02 -8.55657180e+01 5 3.29782873e+01 2.83645452e+01 -2.43009452e+01 | 3.29782873e+01 2.83645452e+01 -2.43009452e+01 6 1.14757175e+02 -8.64158104e+01 4.52867744e+01 | 1.14757175e+02 -8.64158104e+01 4.52867744e+01 7 -1.26822149e+02 1.74749668e+02 6.45798889e+01 | -1.26822149e+02 1.74749668e+02 6.45798889e+01 ------------------------------------------------------------------------------------------------------------------------ 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.