!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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) = 184.2492540334468 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the 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) = 103.57057131999834 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the 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) = 161.15530176455522 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the 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) = 149.3191059344811 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the 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) = 71.82134934247648 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the 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) = 115.55582585665981 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the 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) = -27.205229791272068 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the 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) = -3.693090850285492 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the 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) = -17.29127787942599 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the 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) = -17.884989840795974 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the 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) = -14.58565223417445 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the 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) = -28.46443761279496 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the 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) = 13.509825993520403 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the 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) = -13.299299051869662 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the 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) = -19.669843240003186 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the 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) = 12.60266086534274 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the 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) = 1.734797661457448 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the 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.