Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-29 18:17:19) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 Supported species : Al Co random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 184.24925403344528 2^p V(r_1,...,r_N) = 184.24925403344673 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.62993881e+01 -2.87442016e+01 -6.85230988e+00 | 1.62993881e+01 -2.87442016e+01 -6.85230988e+00 1 -3.81501544e+01 2.03936596e+01 3.03033446e+00 | -3.81501544e+01 2.03936596e+01 3.03033446e+00 2 8.03247113e+00 2.10353485e+00 -8.78920945e+00 | 8.03247113e+00 2.10353485e+00 -8.78920945e+00 3 1.38182952e+01 6.24700707e+00 1.26111849e+01 | 1.38182952e+01 6.24700707e+00 1.26111849e+01 4 1.62993881e+01 -2.87442016e+01 -6.85230988e+00 | 1.62993881e+01 -2.87442016e+01 -6.85230988e+00 5 -3.81501544e+01 2.03936596e+01 3.03033446e+00 | -3.81501544e+01 2.03936596e+01 3.03033446e+00 6 8.03247113e+00 2.10353485e+00 -8.78920945e+00 | 8.03247113e+00 2.10353485e+00 -8.78920945e+00 7 1.38182952e+01 6.24700707e+00 1.26111849e+01 | 1.38182952e+01 6.24700707e+00 1.26111849e+01 8 1.62993881e+01 -2.87442016e+01 -6.85230988e+00 | 1.62993881e+01 -2.87442016e+01 -6.85230988e+00 9 -3.81501544e+01 2.03936596e+01 3.03033446e+00 | -3.81501544e+01 2.03936596e+01 3.03033446e+00 10 8.03247113e+00 2.10353485e+00 -8.78920945e+00 | 8.03247113e+00 2.10353485e+00 -8.78920945e+00 11 1.38182952e+01 6.24700707e+00 1.26111849e+01 | 1.38182952e+01 6.24700707e+00 1.26111849e+01 12 1.62993881e+01 -2.87442016e+01 -6.85230988e+00 | 1.62993881e+01 -2.87442016e+01 -6.85230988e+00 13 -3.81501544e+01 2.03936596e+01 3.03033446e+00 | -3.81501544e+01 2.03936596e+01 3.03033446e+00 14 8.03247113e+00 2.10353485e+00 -8.78920945e+00 | 8.03247113e+00 2.10353485e+00 -8.78920945e+00 15 1.38182952e+01 6.24700707e+00 1.26111849e+01 | 1.38182952e+01 6.24700707e+00 1.26111849e+01 16 1.62993881e+01 -2.87442016e+01 -6.85230988e+00 | 1.62993881e+01 -2.87442016e+01 -6.85230988e+00 17 -3.81501544e+01 2.03936596e+01 3.03033446e+00 | -3.81501544e+01 2.03936596e+01 3.03033446e+00 18 8.03247113e+00 2.10353485e+00 -8.78920945e+00 | 8.03247113e+00 2.10353485e+00 -8.78920945e+00 19 1.38182952e+01 6.24700707e+00 1.26111849e+01 | 1.38182952e+01 6.24700707e+00 1.26111849e+01 20 1.62993881e+01 -2.87442016e+01 -6.85230988e+00 | 1.62993881e+01 -2.87442016e+01 -6.85230988e+00 21 -3.81501544e+01 2.03936596e+01 3.03033446e+00 | -3.81501544e+01 2.03936596e+01 3.03033446e+00 22 8.03247113e+00 2.10353485e+00 -8.78920945e+00 | 8.03247113e+00 2.10353485e+00 -8.78920945e+00 23 1.38182952e+01 6.24700707e+00 1.26111849e+01 | 1.38182952e+01 6.24700707e+00 1.26111849e+01 24 1.62993881e+01 -2.87442016e+01 -6.85230988e+00 | 1.62993881e+01 -2.87442016e+01 -6.85230988e+00 25 -3.81501544e+01 2.03936596e+01 3.03033446e+00 | -3.81501544e+01 2.03936596e+01 3.03033446e+00 26 8.03247113e+00 2.10353485e+00 -8.78920945e+00 | 8.03247113e+00 2.10353485e+00 -8.78920945e+00 27 1.38182952e+01 6.24700707e+00 1.26111849e+01 | 1.38182952e+01 6.24700707e+00 1.26111849e+01 28 1.62993881e+01 -2.87442016e+01 -6.85230988e+00 | 1.62993881e+01 -2.87442016e+01 -6.85230988e+00 29 -3.81501544e+01 2.03936596e+01 3.03033446e+00 | -3.81501544e+01 2.03936596e+01 3.03033446e+00 30 8.03247113e+00 2.10353485e+00 -8.78920945e+00 | 8.03247113e+00 2.10353485e+00 -8.78920945e+00 31 1.38182952e+01 6.24700707e+00 1.26111849e+01 | 1.38182952e+01 6.24700707e+00 1.26111849e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 103.57057131999818 2^p V(r_1,...,r_N) = 103.57057131999832 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.15493310e+01 1.05155735e+01 -2.73585378e+01 | -1.15493310e+01 1.05155735e+01 -2.73585378e+01 1 -7.27598546e+00 -4.84083431e+00 -3.78302276e+01 | -7.27598546e+00 -4.84083431e+00 -3.78302276e+01 2 -1.05489688e+01 -8.74751760e+00 2.85406287e+01 | -1.05489688e+01 -8.74751760e+00 2.85406287e+01 3 2.93742852e+01 3.07277836e+00 3.66481368e+01 | 2.93742852e+01 3.07277836e+00 3.66481368e+01 4 -1.15493310e+01 1.05155735e+01 -2.73585378e+01 | -1.15493310e+01 1.05155735e+01 -2.73585378e+01 5 -7.27598546e+00 -4.84083431e+00 -3.78302276e+01 | -7.27598546e+00 -4.84083431e+00 -3.78302276e+01 6 -1.05489688e+01 -8.74751760e+00 2.85406287e+01 | -1.05489688e+01 -8.74751760e+00 2.85406287e+01 7 2.93742852e+01 3.07277836e+00 3.66481368e+01 | 2.93742852e+01 3.07277836e+00 3.66481368e+01 8 -1.15493310e+01 1.05155735e+01 -2.73585378e+01 | -1.15493310e+01 1.05155735e+01 -2.73585378e+01 9 -7.27598546e+00 -4.84083431e+00 -3.78302276e+01 | -7.27598546e+00 -4.84083431e+00 -3.78302276e+01 10 -1.05489688e+01 -8.74751760e+00 2.85406287e+01 | -1.05489688e+01 -8.74751760e+00 2.85406287e+01 11 2.93742852e+01 3.07277836e+00 3.66481368e+01 | 2.93742852e+01 3.07277836e+00 3.66481368e+01 12 -1.15493310e+01 1.05155735e+01 -2.73585378e+01 | -1.15493310e+01 1.05155735e+01 -2.73585378e+01 13 -7.27598546e+00 -4.84083431e+00 -3.78302276e+01 | -7.27598546e+00 -4.84083431e+00 -3.78302276e+01 14 -1.05489688e+01 -8.74751760e+00 2.85406287e+01 | -1.05489688e+01 -8.74751760e+00 2.85406287e+01 15 2.93742852e+01 3.07277836e+00 3.66481368e+01 | 2.93742852e+01 3.07277836e+00 3.66481368e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 161.1553017645554 2^p V(r_1,...,r_N) = 161.15530176455528 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.17922656e+01 -4.42681085e+01 -2.71282835e+01 | 3.17922656e+01 -4.42681085e+01 -2.71282835e+01 1 -3.63835645e+01 3.77260863e+01 -6.02251204e+00 | -3.63835645e+01 3.77260863e+01 -6.02251204e+00 2 -4.01906255e+01 -4.27170632e+01 1.57462038e+01 | -4.01906255e+01 -4.27170632e+01 1.57462038e+01 3 4.47819244e+01 4.92590854e+01 1.74045918e+01 | 4.47819244e+01 4.92590854e+01 1.74045918e+01 4 3.17922656e+01 -4.42681085e+01 -2.71282835e+01 | 3.17922656e+01 -4.42681085e+01 -2.71282835e+01 5 -3.63835645e+01 3.77260863e+01 -6.02251204e+00 | -3.63835645e+01 3.77260863e+01 -6.02251204e+00 6 -4.01906255e+01 -4.27170632e+01 1.57462038e+01 | -4.01906255e+01 -4.27170632e+01 1.57462038e+01 7 4.47819244e+01 4.92590854e+01 1.74045918e+01 | 4.47819244e+01 4.92590854e+01 1.74045918e+01 8 3.17922656e+01 -4.42681085e+01 -2.71282835e+01 | 3.17922656e+01 -4.42681085e+01 -2.71282835e+01 9 -3.63835645e+01 3.77260863e+01 -6.02251204e+00 | -3.63835645e+01 3.77260863e+01 -6.02251204e+00 10 -4.01906255e+01 -4.27170632e+01 1.57462038e+01 | -4.01906255e+01 -4.27170632e+01 1.57462038e+01 11 4.47819244e+01 4.92590854e+01 1.74045918e+01 | 4.47819244e+01 4.92590854e+01 1.74045918e+01 12 3.17922656e+01 -4.42681085e+01 -2.71282835e+01 | 3.17922656e+01 -4.42681085e+01 -2.71282835e+01 13 -3.63835645e+01 3.77260863e+01 -6.02251204e+00 | -3.63835645e+01 3.77260863e+01 -6.02251204e+00 14 -4.01906255e+01 -4.27170632e+01 1.57462038e+01 | -4.01906255e+01 -4.27170632e+01 1.57462038e+01 15 4.47819244e+01 4.92590854e+01 1.74045918e+01 | 4.47819244e+01 4.92590854e+01 1.74045918e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 57.228420731101664 2^p V(r_1,...,r_N) = 57.22842073110167 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.40631605e+01 -4.57632089e+01 -3.29101640e+01 | 2.40631605e+01 -4.57632089e+01 -3.29101640e+01 1 -2.89639320e+01 3.90509742e+01 -2.99109336e+01 | -2.89639320e+01 3.90509742e+01 -2.99109336e+01 2 -2.39125895e+01 -3.53379348e+01 3.12399414e+01 | -2.39125895e+01 -3.53379348e+01 3.12399414e+01 3 2.88133610e+01 4.20501694e+01 3.15811563e+01 | 2.88133610e+01 4.20501694e+01 3.15811563e+01 4 2.40631605e+01 -4.57632089e+01 -3.29101640e+01 | 2.40631605e+01 -4.57632089e+01 -3.29101640e+01 5 -2.89639320e+01 3.90509742e+01 -2.99109336e+01 | -2.89639320e+01 3.90509742e+01 -2.99109336e+01 6 -2.39125895e+01 -3.53379348e+01 3.12399414e+01 | -2.39125895e+01 -3.53379348e+01 3.12399414e+01 7 2.88133610e+01 4.20501694e+01 3.15811563e+01 | 2.88133610e+01 4.20501694e+01 3.15811563e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 149.31910593448112 2^p V(r_1,...,r_N) = 149.31910593448112 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.98850542e+01 -6.42665729e-01 -1.11241690e+01 | -2.98850542e+01 -6.42665729e-01 -1.11241690e+01 1 3.00973074e+01 -3.29619789e+01 2.28574532e+01 | 3.00973074e+01 -3.29619789e+01 2.28574532e+01 2 3.43315382e+01 3.86526241e+01 -3.37126124e+01 | 3.43315382e+01 3.86526241e+01 -3.37126124e+01 3 -3.45437914e+01 -5.04797941e+00 2.19793283e+01 | -3.45437914e+01 -5.04797941e+00 2.19793283e+01 4 -2.98850542e+01 -6.42665729e-01 -1.11241690e+01 | -2.98850542e+01 -6.42665729e-01 -1.11241690e+01 5 3.00973074e+01 -3.29619789e+01 2.28574532e+01 | 3.00973074e+01 -3.29619789e+01 2.28574532e+01 6 3.43315382e+01 3.86526241e+01 -3.37126124e+01 | 3.43315382e+01 3.86526241e+01 -3.37126124e+01 7 -3.45437914e+01 -5.04797941e+00 2.19793283e+01 | -3.45437914e+01 -5.04797941e+00 2.19793283e+01 8 -2.98850542e+01 -6.42665729e-01 -1.11241690e+01 | -2.98850542e+01 -6.42665729e-01 -1.11241690e+01 9 3.00973074e+01 -3.29619789e+01 2.28574532e+01 | 3.00973074e+01 -3.29619789e+01 2.28574532e+01 10 3.43315382e+01 3.86526241e+01 -3.37126124e+01 | 3.43315382e+01 3.86526241e+01 -3.37126124e+01 11 -3.45437914e+01 -5.04797941e+00 2.19793283e+01 | -3.45437914e+01 -5.04797941e+00 2.19793283e+01 12 -2.98850542e+01 -6.42665729e-01 -1.11241690e+01 | -2.98850542e+01 -6.42665729e-01 -1.11241690e+01 13 3.00973074e+01 -3.29619789e+01 2.28574532e+01 | 3.00973074e+01 -3.29619789e+01 2.28574532e+01 14 3.43315382e+01 3.86526241e+01 -3.37126124e+01 | 3.43315382e+01 3.86526241e+01 -3.37126124e+01 15 -3.45437914e+01 -5.04797941e+00 2.19793283e+01 | -3.45437914e+01 -5.04797941e+00 2.19793283e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 71.82134934247648 2^p V(r_1,...,r_N) = 71.82134934247651 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.45866676e+01 -5.64138815e+00 -4.53470265e+01 | -5.45866676e+01 -5.64138815e+00 -4.53470265e+01 1 3.46725276e+01 1.39620177e+01 -3.74453527e+01 | 3.46725276e+01 1.39620177e+01 -3.74453527e+01 2 5.57466587e+01 4.72471608e+00 4.95866133e+01 | 5.57466587e+01 4.72471608e+00 4.95866133e+01 3 -3.58325187e+01 -1.30453457e+01 3.32057659e+01 | -3.58325187e+01 -1.30453457e+01 3.32057659e+01 4 -5.45866676e+01 -5.64138815e+00 -4.53470265e+01 | -5.45866676e+01 -5.64138815e+00 -4.53470265e+01 5 3.46725276e+01 1.39620177e+01 -3.74453527e+01 | 3.46725276e+01 1.39620177e+01 -3.74453527e+01 6 5.57466587e+01 4.72471608e+00 4.95866133e+01 | 5.57466587e+01 4.72471608e+00 4.95866133e+01 7 -3.58325187e+01 -1.30453457e+01 3.32057659e+01 | -3.58325187e+01 -1.30453457e+01 3.32057659e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 115.55582585665981 2^p V(r_1,...,r_N) = 115.55582585665982 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.43910020e+01 -4.37590412e+01 3.16302827e+01 | -5.43910020e+01 -4.37590412e+01 3.16302827e+01 1 5.20300085e+01 4.38397665e+01 -3.04801735e+01 | 5.20300085e+01 4.38397665e+01 -3.04801735e+01 2 7.56692284e+01 -5.52420622e+01 -1.26106307e+01 | 7.56692284e+01 -5.52420622e+01 -1.26106307e+01 3 -7.33082350e+01 5.51613369e+01 1.14605215e+01 | -7.33082350e+01 5.51613369e+01 1.14605215e+01 4 -5.43910020e+01 -4.37590412e+01 3.16302827e+01 | -5.43910020e+01 -4.37590412e+01 3.16302827e+01 5 5.20300085e+01 4.38397665e+01 -3.04801735e+01 | 5.20300085e+01 4.38397665e+01 -3.04801735e+01 6 7.56692284e+01 -5.52420622e+01 -1.26106307e+01 | 7.56692284e+01 -5.52420622e+01 -1.26106307e+01 7 -7.33082350e+01 5.51613369e+01 1.14605215e+01 | -7.33082350e+01 5.51613369e+01 1.14605215e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTT (Configuration in file "config-Co-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -27.205229791272014 2^p V(r_1,...,r_N) = -27.20522979127204 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.22618800e+00 -6.94632426e+00 -9.66394130e+00 | -3.22618800e+00 -6.94632426e+00 -9.66394130e+00 1 2.16360726e+00 3.04762223e+00 -9.28301115e+00 | 2.16360726e+00 3.04762223e+00 -9.28301115e+00 2 2.21139627e+00 -3.16126646e+00 8.51558735e+00 | 2.21139627e+00 -3.16126646e+00 8.51558735e+00 3 -1.14881553e+00 7.05996849e+00 1.04313651e+01 | -1.14881553e+00 7.05996849e+00 1.04313651e+01 4 -3.22618800e+00 -6.94632426e+00 -9.66394130e+00 | -3.22618800e+00 -6.94632426e+00 -9.66394130e+00 5 2.16360726e+00 3.04762223e+00 -9.28301115e+00 | 2.16360726e+00 3.04762223e+00 -9.28301115e+00 6 2.21139627e+00 -3.16126646e+00 8.51558735e+00 | 2.21139627e+00 -3.16126646e+00 8.51558735e+00 7 -1.14881553e+00 7.05996849e+00 1.04313651e+01 | -1.14881553e+00 7.05996849e+00 1.04313651e+01 8 -3.22618800e+00 -6.94632426e+00 -9.66394130e+00 | -3.22618800e+00 -6.94632426e+00 -9.66394130e+00 9 2.16360726e+00 3.04762223e+00 -9.28301115e+00 | 2.16360726e+00 3.04762223e+00 -9.28301115e+00 10 2.21139627e+00 -3.16126646e+00 8.51558735e+00 | 2.21139627e+00 -3.16126646e+00 8.51558735e+00 11 -1.14881553e+00 7.05996849e+00 1.04313651e+01 | -1.14881553e+00 7.05996849e+00 1.04313651e+01 12 -3.22618800e+00 -6.94632426e+00 -9.66394130e+00 | -3.22618800e+00 -6.94632426e+00 -9.66394130e+00 13 2.16360726e+00 3.04762223e+00 -9.28301115e+00 | 2.16360726e+00 3.04762223e+00 -9.28301115e+00 14 2.21139627e+00 -3.16126646e+00 8.51558735e+00 | 2.21139627e+00 -3.16126646e+00 8.51558735e+00 15 -1.14881553e+00 7.05996849e+00 1.04313651e+01 | -1.14881553e+00 7.05996849e+00 1.04313651e+01 16 -3.22618800e+00 -6.94632426e+00 -9.66394130e+00 | -3.22618800e+00 -6.94632426e+00 -9.66394130e+00 17 2.16360726e+00 3.04762223e+00 -9.28301115e+00 | 2.16360726e+00 3.04762223e+00 -9.28301115e+00 18 2.21139627e+00 -3.16126646e+00 8.51558735e+00 | 2.21139627e+00 -3.16126646e+00 8.51558735e+00 19 -1.14881553e+00 7.05996849e+00 1.04313651e+01 | -1.14881553e+00 7.05996849e+00 1.04313651e+01 20 -3.22618800e+00 -6.94632426e+00 -9.66394130e+00 | -3.22618800e+00 -6.94632426e+00 -9.66394130e+00 21 2.16360726e+00 3.04762223e+00 -9.28301115e+00 | 2.16360726e+00 3.04762223e+00 -9.28301115e+00 22 2.21139627e+00 -3.16126646e+00 8.51558735e+00 | 2.21139627e+00 -3.16126646e+00 8.51558735e+00 23 -1.14881553e+00 7.05996849e+00 1.04313651e+01 | -1.14881553e+00 7.05996849e+00 1.04313651e+01 24 -3.22618800e+00 -6.94632426e+00 -9.66394130e+00 | -3.22618800e+00 -6.94632426e+00 -9.66394130e+00 25 2.16360726e+00 3.04762223e+00 -9.28301115e+00 | 2.16360726e+00 3.04762223e+00 -9.28301115e+00 26 2.21139627e+00 -3.16126646e+00 8.51558735e+00 | 2.21139627e+00 -3.16126646e+00 8.51558735e+00 27 -1.14881553e+00 7.05996849e+00 1.04313651e+01 | -1.14881553e+00 7.05996849e+00 1.04313651e+01 28 -3.22618800e+00 -6.94632426e+00 -9.66394130e+00 | -3.22618800e+00 -6.94632426e+00 -9.66394130e+00 29 2.16360726e+00 3.04762223e+00 -9.28301115e+00 | 2.16360726e+00 3.04762223e+00 -9.28301115e+00 30 2.21139627e+00 -3.16126646e+00 8.51558735e+00 | 2.21139627e+00 -3.16126646e+00 8.51558735e+00 31 -1.14881553e+00 7.05996849e+00 1.04313651e+01 | -1.14881553e+00 7.05996849e+00 1.04313651e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTF (Configuration in file "config-Co-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -32.205130376242145 2^p V(r_1,...,r_N) = -32.205130376242224 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.89540188e-01 -4.03628622e+00 -8.16147477e+00 | 5.89540188e-01 -4.03628622e+00 -8.16147477e+00 1 -8.49538300e-01 4.72584178e+00 -8.49751841e+00 | -8.49538300e-01 4.72584178e+00 -8.49751841e+00 2 3.50782074e+00 -3.72893762e+00 8.49030630e+00 | 3.50782074e+00 -3.72893762e+00 8.49030630e+00 3 -3.24782263e+00 3.03938206e+00 8.16868688e+00 | -3.24782263e+00 3.03938206e+00 8.16868688e+00 4 5.89540188e-01 -4.03628622e+00 -8.16147477e+00 | 5.89540188e-01 -4.03628622e+00 -8.16147477e+00 5 -8.49538300e-01 4.72584178e+00 -8.49751841e+00 | -8.49538300e-01 4.72584178e+00 -8.49751841e+00 6 3.50782074e+00 -3.72893762e+00 8.49030630e+00 | 3.50782074e+00 -3.72893762e+00 8.49030630e+00 7 -3.24782263e+00 3.03938206e+00 8.16868688e+00 | -3.24782263e+00 3.03938206e+00 8.16868688e+00 8 5.89540188e-01 -4.03628622e+00 -8.16147477e+00 | 5.89540188e-01 -4.03628622e+00 -8.16147477e+00 9 -8.49538300e-01 4.72584178e+00 -8.49751841e+00 | -8.49538300e-01 4.72584178e+00 -8.49751841e+00 10 3.50782074e+00 -3.72893762e+00 8.49030630e+00 | 3.50782074e+00 -3.72893762e+00 8.49030630e+00 11 -3.24782263e+00 3.03938206e+00 8.16868688e+00 | -3.24782263e+00 3.03938206e+00 8.16868688e+00 12 5.89540188e-01 -4.03628622e+00 -8.16147477e+00 | 5.89540188e-01 -4.03628622e+00 -8.16147477e+00 13 -8.49538300e-01 4.72584178e+00 -8.49751841e+00 | -8.49538300e-01 4.72584178e+00 -8.49751841e+00 14 3.50782074e+00 -3.72893762e+00 8.49030630e+00 | 3.50782074e+00 -3.72893762e+00 8.49030630e+00 15 -3.24782263e+00 3.03938206e+00 8.16868688e+00 | -3.24782263e+00 3.03938206e+00 8.16868688e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFT (Configuration in file "config-Co-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.6930908502854414 2^p V(r_1,...,r_N) = -3.6930908502854707 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.95715364e+00 -1.40991372e+01 -1.04665122e+01 | 6.95715364e+00 -1.40991372e+01 -1.04665122e+01 1 -4.46515891e+00 1.03946838e+01 -2.29521753e+00 | -4.46515891e+00 1.03946838e+01 -2.29521753e+00 2 -1.10945086e+01 -1.35017252e+01 5.52187172e+00 | -1.10945086e+01 -1.35017252e+01 5.52187172e+00 3 8.60251387e+00 1.72061787e+01 7.23985802e+00 | 8.60251387e+00 1.72061787e+01 7.23985802e+00 4 6.95715364e+00 -1.40991372e+01 -1.04665122e+01 | 6.95715364e+00 -1.40991372e+01 -1.04665122e+01 5 -4.46515891e+00 1.03946838e+01 -2.29521753e+00 | -4.46515891e+00 1.03946838e+01 -2.29521753e+00 6 -1.10945086e+01 -1.35017252e+01 5.52187172e+00 | -1.10945086e+01 -1.35017252e+01 5.52187172e+00 7 8.60251387e+00 1.72061787e+01 7.23985802e+00 | 8.60251387e+00 1.72061787e+01 7.23985802e+00 8 6.95715364e+00 -1.40991372e+01 -1.04665122e+01 | 6.95715364e+00 -1.40991372e+01 -1.04665122e+01 9 -4.46515891e+00 1.03946838e+01 -2.29521753e+00 | -4.46515891e+00 1.03946838e+01 -2.29521753e+00 10 -1.10945086e+01 -1.35017252e+01 5.52187172e+00 | -1.10945086e+01 -1.35017252e+01 5.52187172e+00 11 8.60251387e+00 1.72061787e+01 7.23985802e+00 | 8.60251387e+00 1.72061787e+01 7.23985802e+00 12 6.95715364e+00 -1.40991372e+01 -1.04665122e+01 | 6.95715364e+00 -1.40991372e+01 -1.04665122e+01 13 -4.46515891e+00 1.03946838e+01 -2.29521753e+00 | -4.46515891e+00 1.03946838e+01 -2.29521753e+00 14 -1.10945086e+01 -1.35017252e+01 5.52187172e+00 | -1.10945086e+01 -1.35017252e+01 5.52187172e+00 15 8.60251387e+00 1.72061787e+01 7.23985802e+00 | 8.60251387e+00 1.72061787e+01 7.23985802e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFF (Configuration in file "config-Co-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -17.48810899485865 2^p V(r_1,...,r_N) = -17.48810899485863 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.70374414e+00 -6.16288077e+00 -4.63788811e+00 | 1.70374414e+00 -6.16288077e+00 -4.63788811e+00 1 -2.53722736e+00 4.95159984e+00 -6.01580399e+00 | -2.53722736e+00 4.95159984e+00 -6.01580399e+00 2 1.33995321e+00 -3.95316612e+00 4.63039556e+00 | 1.33995321e+00 -3.95316612e+00 4.63039556e+00 3 -5.06469999e-01 5.16444705e+00 6.02329654e+00 | -5.06469999e-01 5.16444705e+00 6.02329654e+00 4 1.70374414e+00 -6.16288077e+00 -4.63788811e+00 | 1.70374414e+00 -6.16288077e+00 -4.63788811e+00 5 -2.53722736e+00 4.95159984e+00 -6.01580399e+00 | -2.53722736e+00 4.95159984e+00 -6.01580399e+00 6 1.33995321e+00 -3.95316612e+00 4.63039556e+00 | 1.33995321e+00 -3.95316612e+00 4.63039556e+00 7 -5.06469999e-01 5.16444705e+00 6.02329654e+00 | -5.06469999e-01 5.16444705e+00 6.02329654e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTT (Configuration in file "config-Co-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -17.291277879425888 2^p V(r_1,...,r_N) = -17.291277879425994 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.52734197e+00 4.67859387e+00 9.46201931e+00 | -8.52734197e+00 4.67859387e+00 9.46201931e+00 1 7.99683479e+00 -2.19720944e+00 5.92696506e+00 | 7.99683479e+00 -2.19720944e+00 5.92696506e+00 2 1.25620296e+01 6.13720713e+00 -9.11458560e+00 | 1.25620296e+01 6.13720713e+00 -9.11458560e+00 3 -1.20315224e+01 -8.61859156e+00 -6.27439878e+00 | -1.20315224e+01 -8.61859156e+00 -6.27439878e+00 4 -8.52734197e+00 4.67859387e+00 9.46201931e+00 | -8.52734197e+00 4.67859387e+00 9.46201931e+00 5 7.99683479e+00 -2.19720944e+00 5.92696506e+00 | 7.99683479e+00 -2.19720944e+00 5.92696506e+00 6 1.25620296e+01 6.13720713e+00 -9.11458560e+00 | 1.25620296e+01 6.13720713e+00 -9.11458560e+00 7 -1.20315224e+01 -8.61859156e+00 -6.27439878e+00 | -1.20315224e+01 -8.61859156e+00 -6.27439878e+00 8 -8.52734197e+00 4.67859387e+00 9.46201931e+00 | -8.52734197e+00 4.67859387e+00 9.46201931e+00 9 7.99683479e+00 -2.19720944e+00 5.92696506e+00 | 7.99683479e+00 -2.19720944e+00 5.92696506e+00 10 1.25620296e+01 6.13720713e+00 -9.11458560e+00 | 1.25620296e+01 6.13720713e+00 -9.11458560e+00 11 -1.20315224e+01 -8.61859156e+00 -6.27439878e+00 | -1.20315224e+01 -8.61859156e+00 -6.27439878e+00 12 -8.52734197e+00 4.67859387e+00 9.46201931e+00 | -8.52734197e+00 4.67859387e+00 9.46201931e+00 13 7.99683479e+00 -2.19720944e+00 5.92696506e+00 | 7.99683479e+00 -2.19720944e+00 5.92696506e+00 14 1.25620296e+01 6.13720713e+00 -9.11458560e+00 | 1.25620296e+01 6.13720713e+00 -9.11458560e+00 15 -1.20315224e+01 -8.61859156e+00 -6.27439878e+00 | -1.20315224e+01 -8.61859156e+00 -6.27439878e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTF (Configuration in file "config-Co-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -17.884989840795964 2^p V(r_1,...,r_N) = -17.88498984079597 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.83108697e+00 1.32887771e+00 -6.91985010e+00 | -3.83108697e+00 1.32887771e+00 -6.91985010e+00 1 6.31694958e+00 -1.63077412e+00 -3.66181436e+00 | 6.31694958e+00 -1.63077412e+00 -3.66181436e+00 2 4.53240277e+00 1.69777562e+00 5.59241206e+00 | 4.53240277e+00 1.69777562e+00 5.59241206e+00 3 -7.01826537e+00 -1.39587920e+00 4.98925241e+00 | -7.01826537e+00 -1.39587920e+00 4.98925241e+00 4 -3.83108697e+00 1.32887771e+00 -6.91985010e+00 | -3.83108697e+00 1.32887771e+00 -6.91985010e+00 5 6.31694958e+00 -1.63077412e+00 -3.66181436e+00 | 6.31694958e+00 -1.63077412e+00 -3.66181436e+00 6 4.53240277e+00 1.69777562e+00 5.59241206e+00 | 4.53240277e+00 1.69777562e+00 5.59241206e+00 7 -7.01826537e+00 -1.39587920e+00 4.98925241e+00 | -7.01826537e+00 -1.39587920e+00 4.98925241e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FFT (Configuration in file "config-Co-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -14.58565223417446 2^p V(r_1,...,r_N) = -14.585652234174452 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.17023623e+00 -7.71285488e+00 -3.56387122e+00 | -5.17023623e+00 -7.71285488e+00 -3.56387122e+00 1 4.07815342e+00 5.72911874e+00 -1.85144432e+00 | 4.07815342e+00 5.72911874e+00 -1.85144432e+00 2 8.99196538e+00 -5.25582747e+00 2.67438291e+00 | 8.99196538e+00 -5.25582747e+00 2.67438291e+00 3 -7.89988256e+00 7.23956361e+00 2.74093263e+00 | -7.89988256e+00 7.23956361e+00 2.74093263e+00 4 -5.17023623e+00 -7.71285488e+00 -3.56387122e+00 | -5.17023623e+00 -7.71285488e+00 -3.56387122e+00 5 4.07815342e+00 5.72911874e+00 -1.85144432e+00 | 4.07815342e+00 5.72911874e+00 -1.85144432e+00 6 8.99196538e+00 -5.25582747e+00 2.67438291e+00 | 8.99196538e+00 -5.25582747e+00 2.67438291e+00 7 -7.89988256e+00 7.23956361e+00 2.74093263e+00 | -7.89988256e+00 7.23956361e+00 2.74093263e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = TTT (Configuration in file "config-AlCo-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)) = -28.464437612794367 2^p V(r_1,...,r_N) = -28.464437612794953 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.74095776e+00 -8.33503267e+00 -9.76534636e+00 | -2.74095776e+00 -8.33503267e+00 -9.76534636e+00 1 3.56581865e+00 2.17238510e+00 -2.94626077e+00 | 3.56581865e+00 2.17238510e+00 -2.94626077e+00 2 2.53780865e+00 6.97047025e-01 2.31218578e+00 | 2.53780865e+00 6.97047025e-01 2.31218578e+00 3 -3.36266954e+00 5.46560055e+00 1.03994213e+01 | -3.36266954e+00 5.46560055e+00 1.03994213e+01 4 -2.74095776e+00 -8.33503267e+00 -9.76534636e+00 | -2.74095776e+00 -8.33503267e+00 -9.76534636e+00 5 3.56581865e+00 2.17238510e+00 -2.94626077e+00 | 3.56581865e+00 2.17238510e+00 -2.94626077e+00 6 2.53780865e+00 6.97047025e-01 2.31218578e+00 | 2.53780865e+00 6.97047025e-01 2.31218578e+00 7 -3.36266954e+00 5.46560055e+00 1.03994213e+01 | -3.36266954e+00 5.46560055e+00 1.03994213e+01 8 -2.74095776e+00 -8.33503267e+00 -9.76534636e+00 | -2.74095776e+00 -8.33503267e+00 -9.76534636e+00 9 3.56581865e+00 2.17238510e+00 -2.94626077e+00 | 3.56581865e+00 2.17238510e+00 -2.94626077e+00 10 2.53780865e+00 6.97047025e-01 2.31218578e+00 | 2.53780865e+00 6.97047025e-01 2.31218578e+00 11 -3.36266954e+00 5.46560055e+00 1.03994213e+01 | -3.36266954e+00 5.46560055e+00 1.03994213e+01 12 -2.74095776e+00 -8.33503267e+00 -9.76534636e+00 | -2.74095776e+00 -8.33503267e+00 -9.76534636e+00 13 3.56581865e+00 2.17238510e+00 -2.94626077e+00 | 3.56581865e+00 2.17238510e+00 -2.94626077e+00 14 2.53780865e+00 6.97047025e-01 2.31218578e+00 | 2.53780865e+00 6.97047025e-01 2.31218578e+00 15 -3.36266954e+00 5.46560055e+00 1.03994213e+01 | -3.36266954e+00 5.46560055e+00 1.03994213e+01 16 -2.74095776e+00 -8.33503267e+00 -9.76534636e+00 | -2.74095776e+00 -8.33503267e+00 -9.76534636e+00 17 3.56581865e+00 2.17238510e+00 -2.94626077e+00 | 3.56581865e+00 2.17238510e+00 -2.94626077e+00 18 2.53780865e+00 6.97047025e-01 2.31218578e+00 | 2.53780865e+00 6.97047025e-01 2.31218578e+00 19 -3.36266954e+00 5.46560055e+00 1.03994213e+01 | -3.36266954e+00 5.46560055e+00 1.03994213e+01 20 -2.74095776e+00 -8.33503267e+00 -9.76534636e+00 | -2.74095776e+00 -8.33503267e+00 -9.76534636e+00 21 3.56581865e+00 2.17238510e+00 -2.94626077e+00 | 3.56581865e+00 2.17238510e+00 -2.94626077e+00 22 2.53780865e+00 6.97047025e-01 2.31218578e+00 | 2.53780865e+00 6.97047025e-01 2.31218578e+00 23 -3.36266954e+00 5.46560055e+00 1.03994213e+01 | -3.36266954e+00 5.46560055e+00 1.03994213e+01 24 -2.74095776e+00 -8.33503267e+00 -9.76534636e+00 | -2.74095776e+00 -8.33503267e+00 -9.76534636e+00 25 3.56581865e+00 2.17238510e+00 -2.94626077e+00 | 3.56581865e+00 2.17238510e+00 -2.94626077e+00 26 2.53780865e+00 6.97047025e-01 2.31218578e+00 | 2.53780865e+00 6.97047025e-01 2.31218578e+00 27 -3.36266954e+00 5.46560055e+00 1.03994213e+01 | -3.36266954e+00 5.46560055e+00 1.03994213e+01 28 -2.74095776e+00 -8.33503267e+00 -9.76534636e+00 | -2.74095776e+00 -8.33503267e+00 -9.76534636e+00 29 3.56581865e+00 2.17238510e+00 -2.94626077e+00 | 3.56581865e+00 2.17238510e+00 -2.94626077e+00 30 2.53780865e+00 6.97047025e-01 2.31218578e+00 | 2.53780865e+00 6.97047025e-01 2.31218578e+00 31 -3.36266954e+00 5.46560055e+00 1.03994213e+01 | -3.36266954e+00 5.46560055e+00 1.03994213e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = TTF (Configuration in file "config-AlCo-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)) = 13.509825993520401 2^p V(r_1,...,r_N) = 13.509825993520423 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.64400529e+01 2.05931685e+01 -6.86183568e+00 | 2.64400529e+01 2.05931685e+01 -6.86183568e+00 1 -2.80525616e+01 -2.06903968e+01 -3.98434227e+00 | -2.80525616e+01 -2.06903968e+01 -3.98434227e+00 2 -3.58964478e+00 -3.59907015e+00 5.04644591e+00 | -3.58964478e+00 -3.59907015e+00 5.04644591e+00 3 5.20215342e+00 3.69629844e+00 5.79973204e+00 | 5.20215342e+00 3.69629844e+00 5.79973204e+00 4 2.64400529e+01 2.05931685e+01 -6.86183568e+00 | 2.64400529e+01 2.05931685e+01 -6.86183568e+00 5 -2.80525616e+01 -2.06903968e+01 -3.98434227e+00 | -2.80525616e+01 -2.06903968e+01 -3.98434227e+00 6 -3.58964478e+00 -3.59907015e+00 5.04644591e+00 | -3.58964478e+00 -3.59907015e+00 5.04644591e+00 7 5.20215342e+00 3.69629844e+00 5.79973204e+00 | 5.20215342e+00 3.69629844e+00 5.79973204e+00 8 2.64400529e+01 2.05931685e+01 -6.86183568e+00 | 2.64400529e+01 2.05931685e+01 -6.86183568e+00 9 -2.80525616e+01 -2.06903968e+01 -3.98434227e+00 | -2.80525616e+01 -2.06903968e+01 -3.98434227e+00 10 -3.58964478e+00 -3.59907015e+00 5.04644591e+00 | -3.58964478e+00 -3.59907015e+00 5.04644591e+00 11 5.20215342e+00 3.69629844e+00 5.79973204e+00 | 5.20215342e+00 3.69629844e+00 5.79973204e+00 12 2.64400529e+01 2.05931685e+01 -6.86183568e+00 | 2.64400529e+01 2.05931685e+01 -6.86183568e+00 13 -2.80525616e+01 -2.06903968e+01 -3.98434227e+00 | -2.80525616e+01 -2.06903968e+01 -3.98434227e+00 14 -3.58964478e+00 -3.59907015e+00 5.04644591e+00 | -3.58964478e+00 -3.59907015e+00 5.04644591e+00 15 5.20215342e+00 3.69629844e+00 5.79973204e+00 | 5.20215342e+00 3.69629844e+00 5.79973204e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = TFT (Configuration in file "config-AlCo-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)) = -13.299299051869651 2^p V(r_1,...,r_N) = -13.299299051869678 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.16129992e+01 -2.19610436e+01 -1.16854268e+00 | -1.16129992e+01 -2.19610436e+01 -1.16854268e+00 1 8.67866880e+00 2.26566129e+01 3.14570011e+00 | 8.67866880e+00 2.26566129e+01 3.14570011e+00 2 2.14001928e+00 -6.83617956e+00 -1.99027432e+00 | 2.14001928e+00 -6.83617956e+00 -1.99027432e+00 3 7.94311129e-01 6.14061027e+00 1.31168882e-02 | 7.94311129e-01 6.14061027e+00 1.31168882e-02 4 -1.16129992e+01 -2.19610436e+01 -1.16854268e+00 | -1.16129992e+01 -2.19610436e+01 -1.16854268e+00 5 8.67866880e+00 2.26566129e+01 3.14570011e+00 | 8.67866880e+00 2.26566129e+01 3.14570011e+00 6 2.14001928e+00 -6.83617956e+00 -1.99027432e+00 | 2.14001928e+00 -6.83617956e+00 -1.99027432e+00 7 7.94311129e-01 6.14061027e+00 1.31168882e-02 | 7.94311129e-01 6.14061027e+00 1.31168882e-02 8 -1.16129992e+01 -2.19610436e+01 -1.16854268e+00 | -1.16129992e+01 -2.19610436e+01 -1.16854268e+00 9 8.67866880e+00 2.26566129e+01 3.14570011e+00 | 8.67866880e+00 2.26566129e+01 3.14570011e+00 10 2.14001928e+00 -6.83617956e+00 -1.99027432e+00 | 2.14001928e+00 -6.83617956e+00 -1.99027432e+00 11 7.94311129e-01 6.14061027e+00 1.31168882e-02 | 7.94311129e-01 6.14061027e+00 1.31168882e-02 12 -1.16129992e+01 -2.19610436e+01 -1.16854268e+00 | -1.16129992e+01 -2.19610436e+01 -1.16854268e+00 13 8.67866880e+00 2.26566129e+01 3.14570011e+00 | 8.67866880e+00 2.26566129e+01 3.14570011e+00 14 2.14001928e+00 -6.83617956e+00 -1.99027432e+00 | 2.14001928e+00 -6.83617956e+00 -1.99027432e+00 15 7.94311129e-01 6.14061027e+00 1.31168882e-02 | 7.94311129e-01 6.14061027e+00 1.31168882e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = TFF (Configuration in file "config-AlCo-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)) = -19.669843240003193 2^p V(r_1,...,r_N) = -19.66984324000319 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.67098798e-01 -7.32790260e+00 -6.77631207e+00 | -2.67098798e-01 -7.32790260e+00 -6.77631207e+00 1 -1.23993331e+00 3.01849142e+00 -2.17373375e+00 | -1.23993331e+00 3.01849142e+00 -2.17373375e+00 2 2.36047959e+00 -3.20137239e+00 3.34964812e+00 | 2.36047959e+00 -3.20137239e+00 3.34964812e+00 3 -8.53447485e-01 7.51078357e+00 5.60039770e+00 | -8.53447485e-01 7.51078357e+00 5.60039770e+00 4 -2.67098798e-01 -7.32790260e+00 -6.77631207e+00 | -2.67098798e-01 -7.32790260e+00 -6.77631207e+00 5 -1.23993331e+00 3.01849142e+00 -2.17373375e+00 | -1.23993331e+00 3.01849142e+00 -2.17373375e+00 6 2.36047959e+00 -3.20137239e+00 3.34964812e+00 | 2.36047959e+00 -3.20137239e+00 3.34964812e+00 7 -8.53447485e-01 7.51078357e+00 5.60039770e+00 | -8.53447485e-01 7.51078357e+00 5.60039770e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = FTT (Configuration in file "config-AlCo-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)) = 12.602660865342697 2^p V(r_1,...,r_N) = 12.602660865342706 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.24885132e+01 -1.59062520e+01 -6.73364015e-01 | -3.24885132e+01 -1.59062520e+01 -6.73364015e-01 1 3.20137621e+01 1.76164001e+01 -3.34312409e+00 | 3.20137621e+01 1.76164001e+01 -3.34312409e+00 2 1.02078203e+01 2.65082688e+00 2.54620952e+00 | 1.02078203e+01 2.65082688e+00 2.54620952e+00 3 -9.73306922e+00 -4.36097497e+00 1.47027858e+00 | -9.73306922e+00 -4.36097497e+00 1.47027858e+00 4 -3.24885132e+01 -1.59062520e+01 -6.73364015e-01 | -3.24885132e+01 -1.59062520e+01 -6.73364015e-01 5 3.20137621e+01 1.76164001e+01 -3.34312409e+00 | 3.20137621e+01 1.76164001e+01 -3.34312409e+00 6 1.02078203e+01 2.65082688e+00 2.54620952e+00 | 1.02078203e+01 2.65082688e+00 2.54620952e+00 7 -9.73306922e+00 -4.36097497e+00 1.47027858e+00 | -9.73306922e+00 -4.36097497e+00 1.47027858e+00 8 -3.24885132e+01 -1.59062520e+01 -6.73364015e-01 | -3.24885132e+01 -1.59062520e+01 -6.73364015e-01 9 3.20137621e+01 1.76164001e+01 -3.34312409e+00 | 3.20137621e+01 1.76164001e+01 -3.34312409e+00 10 1.02078203e+01 2.65082688e+00 2.54620952e+00 | 1.02078203e+01 2.65082688e+00 2.54620952e+00 11 -9.73306922e+00 -4.36097497e+00 1.47027858e+00 | -9.73306922e+00 -4.36097497e+00 1.47027858e+00 12 -3.24885132e+01 -1.59062520e+01 -6.73364015e-01 | -3.24885132e+01 -1.59062520e+01 -6.73364015e-01 13 3.20137621e+01 1.76164001e+01 -3.34312409e+00 | 3.20137621e+01 1.76164001e+01 -3.34312409e+00 14 1.02078203e+01 2.65082688e+00 2.54620952e+00 | 1.02078203e+01 2.65082688e+00 2.54620952e+00 15 -9.73306922e+00 -4.36097497e+00 1.47027858e+00 | -9.73306922e+00 -4.36097497e+00 1.47027858e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = FTF (Configuration in file "config-AlCo-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.7347976614574552 2^p V(r_1,...,r_N) = 1.7347976614574516 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.66763938e+00 -4.34234071e-02 -7.03129186e+00 | -5.66763938e+00 -4.34234071e-02 -7.03129186e+00 1 4.71255704e+00 1.80790411e+00 -4.60017129e+00 | 4.71255704e+00 1.80790411e+00 -4.60017129e+00 2 2.64426713e+01 1.03142196e+01 2.82324305e+00 | 2.64426713e+01 1.03142196e+01 2.82324305e+00 3 -2.54875889e+01 -1.20787003e+01 8.80822010e+00 | -2.54875889e+01 -1.20787003e+01 8.80822010e+00 4 -5.66763938e+00 -4.34234071e-02 -7.03129186e+00 | -5.66763938e+00 -4.34234071e-02 -7.03129186e+00 5 4.71255704e+00 1.80790411e+00 -4.60017129e+00 | 4.71255704e+00 1.80790411e+00 -4.60017129e+00 6 2.64426713e+01 1.03142196e+01 2.82324305e+00 | 2.64426713e+01 1.03142196e+01 2.82324305e+00 7 -2.54875889e+01 -1.20787003e+01 8.80822010e+00 | -2.54875889e+01 -1.20787003e+01 8.80822010e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = FFT (Configuration in file "config-AlCo-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -13.334941709964355 2^p V(r_1,...,r_N) = -13.334941709964324 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.08747947e+01 -4.80836386e+00 -4.12845821e+00 | -1.08747947e+01 -4.80836386e+00 -4.12845821e+00 1 4.58812333e+00 4.86476454e+00 1.72440647e+00 | 4.58812333e+00 4.86476454e+00 1.72440647e+00 2 1.08422512e+01 -5.44552129e+00 1.23698548e+00 | 1.08422512e+01 -5.44552129e+00 1.23698548e+00 3 -4.55557973e+00 5.38912061e+00 1.16706626e+00 | -4.55557973e+00 5.38912061e+00 1.16706626e+00 4 -1.08747947e+01 -4.80836386e+00 -4.12845821e+00 | -1.08747947e+01 -4.80836386e+00 -4.12845821e+00 5 4.58812333e+00 4.86476454e+00 1.72440647e+00 | 4.58812333e+00 4.86476454e+00 1.72440647e+00 6 1.08422512e+01 -5.44552129e+00 1.23698548e+00 | 1.08422512e+01 -5.44552129e+00 1.23698548e+00 7 -4.55557973e+00 5.38912061e+00 1.16706626e+00 | -4.55557973e+00 5.38912061e+00 1.16706626e+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. === Verification check vc-periodicity-support end (2022-11-29 18:17:27) ===