Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-30 10:14:20) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BelandTammMu_2017_FeNiCr__MO_715003088863_000 Supported species : Cr Fe Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTT (Configuration in file "config-Cr-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)) = -17.729331614293528 2^p V(r_1,...,r_N) = -17.72933161429431 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.98832728e+00 -3.23598011e+00 1.11205016e+00 | 4.98832728e+00 -3.23598011e+00 1.11205016e+00 1 -3.25921559e+00 2.66400041e+00 -1.45037823e+00 | -3.25921559e+00 2.66400041e+00 -1.45037823e+00 2 -4.13340338e+00 -2.97286210e+00 1.61277626e+00 | -4.13340338e+00 -2.97286210e+00 1.61277626e+00 3 2.40429169e+00 3.54484180e+00 -1.27444819e+00 | 2.40429169e+00 3.54484180e+00 -1.27444819e+00 4 4.98832728e+00 -3.23598011e+00 1.11205016e+00 | 4.98832728e+00 -3.23598011e+00 1.11205016e+00 5 -3.25921559e+00 2.66400041e+00 -1.45037823e+00 | -3.25921559e+00 2.66400041e+00 -1.45037823e+00 6 -4.13340338e+00 -2.97286210e+00 1.61277626e+00 | -4.13340338e+00 -2.97286210e+00 1.61277626e+00 7 2.40429169e+00 3.54484180e+00 -1.27444819e+00 | 2.40429169e+00 3.54484180e+00 -1.27444819e+00 8 4.98832728e+00 -3.23598011e+00 1.11205016e+00 | 4.98832728e+00 -3.23598011e+00 1.11205016e+00 9 -3.25921559e+00 2.66400041e+00 -1.45037823e+00 | -3.25921559e+00 2.66400041e+00 -1.45037823e+00 10 -4.13340338e+00 -2.97286210e+00 1.61277626e+00 | -4.13340338e+00 -2.97286210e+00 1.61277626e+00 11 2.40429169e+00 3.54484180e+00 -1.27444819e+00 | 2.40429169e+00 3.54484180e+00 -1.27444819e+00 12 4.98832728e+00 -3.23598011e+00 1.11205016e+00 | 4.98832728e+00 -3.23598011e+00 1.11205016e+00 13 -3.25921559e+00 2.66400041e+00 -1.45037823e+00 | -3.25921559e+00 2.66400041e+00 -1.45037823e+00 14 -4.13340338e+00 -2.97286210e+00 1.61277626e+00 | -4.13340338e+00 -2.97286210e+00 1.61277626e+00 15 2.40429169e+00 3.54484180e+00 -1.27444819e+00 | 2.40429169e+00 3.54484180e+00 -1.27444819e+00 16 4.98832728e+00 -3.23598011e+00 1.11205016e+00 | 4.98832728e+00 -3.23598011e+00 1.11205016e+00 17 -3.25921559e+00 2.66400041e+00 -1.45037823e+00 | -3.25921559e+00 2.66400041e+00 -1.45037823e+00 18 -4.13340338e+00 -2.97286210e+00 1.61277626e+00 | -4.13340338e+00 -2.97286210e+00 1.61277626e+00 19 2.40429169e+00 3.54484180e+00 -1.27444819e+00 | 2.40429169e+00 3.54484180e+00 -1.27444819e+00 20 4.98832728e+00 -3.23598011e+00 1.11205016e+00 | 4.98832728e+00 -3.23598011e+00 1.11205016e+00 21 -3.25921559e+00 2.66400041e+00 -1.45037823e+00 | -3.25921559e+00 2.66400041e+00 -1.45037823e+00 22 -4.13340338e+00 -2.97286210e+00 1.61277626e+00 | -4.13340338e+00 -2.97286210e+00 1.61277626e+00 23 2.40429169e+00 3.54484180e+00 -1.27444819e+00 | 2.40429169e+00 3.54484180e+00 -1.27444819e+00 24 4.98832728e+00 -3.23598011e+00 1.11205016e+00 | 4.98832728e+00 -3.23598011e+00 1.11205016e+00 25 -3.25921559e+00 2.66400041e+00 -1.45037823e+00 | -3.25921559e+00 2.66400041e+00 -1.45037823e+00 26 -4.13340338e+00 -2.97286210e+00 1.61277626e+00 | -4.13340338e+00 -2.97286210e+00 1.61277626e+00 27 2.40429169e+00 3.54484180e+00 -1.27444819e+00 | 2.40429169e+00 3.54484180e+00 -1.27444819e+00 28 4.98832728e+00 -3.23598011e+00 1.11205016e+00 | 4.98832728e+00 -3.23598011e+00 1.11205016e+00 29 -3.25921559e+00 2.66400041e+00 -1.45037823e+00 | -3.25921559e+00 2.66400041e+00 -1.45037823e+00 30 -4.13340338e+00 -2.97286210e+00 1.61277626e+00 | -4.13340338e+00 -2.97286210e+00 1.61277626e+00 31 2.40429169e+00 3.54484180e+00 -1.27444819e+00 | 2.40429169e+00 3.54484180e+00 -1.27444819e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTF (Configuration in file "config-Cr-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)) = -19.156797028658215 2^p V(r_1,...,r_N) = -19.156797028658392 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 2.41525256e+00 -2.33411415e+00 -6.85119146e+00 | 2.41525256e+00 -2.33411415e+00 -6.85119146e+00 1 -2.17300742e+00 3.23157761e+00 -7.12485955e+00 | -2.17300742e+00 3.23157761e+00 -7.12485955e+00 2 -1.02854411e+00 -1.87186466e+00 7.78474195e+00 | -1.02854411e+00 -1.87186466e+00 7.78474195e+00 3 7.86298964e-01 9.74401197e-01 6.19130906e+00 | 7.86298964e-01 9.74401197e-01 6.19130906e+00 4 2.41525256e+00 -2.33411415e+00 -6.85119146e+00 | 2.41525256e+00 -2.33411415e+00 -6.85119146e+00 5 -2.17300742e+00 3.23157761e+00 -7.12485955e+00 | -2.17300742e+00 3.23157761e+00 -7.12485955e+00 6 -1.02854411e+00 -1.87186466e+00 7.78474195e+00 | -1.02854411e+00 -1.87186466e+00 7.78474195e+00 7 7.86298964e-01 9.74401197e-01 6.19130906e+00 | 7.86298964e-01 9.74401197e-01 6.19130906e+00 8 2.41525256e+00 -2.33411415e+00 -6.85119146e+00 | 2.41525256e+00 -2.33411415e+00 -6.85119146e+00 9 -2.17300742e+00 3.23157761e+00 -7.12485955e+00 | -2.17300742e+00 3.23157761e+00 -7.12485955e+00 10 -1.02854411e+00 -1.87186466e+00 7.78474195e+00 | -1.02854411e+00 -1.87186466e+00 7.78474195e+00 11 7.86298964e-01 9.74401197e-01 6.19130906e+00 | 7.86298964e-01 9.74401197e-01 6.19130906e+00 12 2.41525256e+00 -2.33411415e+00 -6.85119146e+00 | 2.41525256e+00 -2.33411415e+00 -6.85119146e+00 13 -2.17300742e+00 3.23157761e+00 -7.12485955e+00 | -2.17300742e+00 3.23157761e+00 -7.12485955e+00 14 -1.02854411e+00 -1.87186466e+00 7.78474195e+00 | -1.02854411e+00 -1.87186466e+00 7.78474195e+00 15 7.86298964e-01 9.74401197e-01 6.19130906e+00 | 7.86298964e-01 9.74401197e-01 6.19130906e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFT (Configuration in file "config-Cr-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)) = -7.970485371929963 2^p V(r_1,...,r_N) = -7.97048537193006 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.67319446e+00 -8.39535480e+00 2.01246191e+00 | -4.67319446e+00 -8.39535480e+00 2.01246191e+00 1 4.72258804e+00 8.71263203e+00 2.15520550e+00 | 4.72258804e+00 8.71263203e+00 2.15520550e+00 2 4.39711172e+00 -8.98150355e+00 -2.78210618e+00 | 4.39711172e+00 -8.98150355e+00 -2.78210618e+00 3 -4.44650530e+00 8.66422633e+00 -1.38556123e+00 | -4.44650530e+00 8.66422633e+00 -1.38556123e+00 4 -4.67319446e+00 -8.39535480e+00 2.01246191e+00 | -4.67319446e+00 -8.39535480e+00 2.01246191e+00 5 4.72258804e+00 8.71263203e+00 2.15520550e+00 | 4.72258804e+00 8.71263203e+00 2.15520550e+00 6 4.39711172e+00 -8.98150355e+00 -2.78210618e+00 | 4.39711172e+00 -8.98150355e+00 -2.78210618e+00 7 -4.44650530e+00 8.66422633e+00 -1.38556123e+00 | -4.44650530e+00 8.66422633e+00 -1.38556123e+00 8 -4.67319446e+00 -8.39535480e+00 2.01246191e+00 | -4.67319446e+00 -8.39535480e+00 2.01246191e+00 9 4.72258804e+00 8.71263203e+00 2.15520550e+00 | 4.72258804e+00 8.71263203e+00 2.15520550e+00 10 4.39711172e+00 -8.98150355e+00 -2.78210618e+00 | 4.39711172e+00 -8.98150355e+00 -2.78210618e+00 11 -4.44650530e+00 8.66422633e+00 -1.38556123e+00 | -4.44650530e+00 8.66422633e+00 -1.38556123e+00 12 -4.67319446e+00 -8.39535480e+00 2.01246191e+00 | -4.67319446e+00 -8.39535480e+00 2.01246191e+00 13 4.72258804e+00 8.71263203e+00 2.15520550e+00 | 4.72258804e+00 8.71263203e+00 2.15520550e+00 14 4.39711172e+00 -8.98150355e+00 -2.78210618e+00 | 4.39711172e+00 -8.98150355e+00 -2.78210618e+00 15 -4.44650530e+00 8.66422633e+00 -1.38556123e+00 | -4.44650530e+00 8.66422633e+00 -1.38556123e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFF (Configuration in file "config-Cr-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)) = -14.028001163564609 2^p V(r_1,...,r_N) = -14.028001163564616 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 -2.43495352e+00 -5.02831088e+00 -2.85155244e+00 | -2.43495352e+00 -5.02831088e+00 -2.85155244e+00 1 2.63494427e+00 5.21160786e+00 -3.47307055e+00 | 2.63494427e+00 5.21160786e+00 -3.47307055e+00 2 1.55393098e+00 -4.19782823e+00 3.24754327e+00 | 1.55393098e+00 -4.19782823e+00 3.24754327e+00 3 -1.75392174e+00 4.01453124e+00 3.07707972e+00 | -1.75392174e+00 4.01453124e+00 3.07707972e+00 4 -2.43495352e+00 -5.02831088e+00 -2.85155244e+00 | -2.43495352e+00 -5.02831088e+00 -2.85155244e+00 5 2.63494427e+00 5.21160786e+00 -3.47307055e+00 | 2.63494427e+00 5.21160786e+00 -3.47307055e+00 6 1.55393098e+00 -4.19782823e+00 3.24754327e+00 | 1.55393098e+00 -4.19782823e+00 3.24754327e+00 7 -1.75392174e+00 4.01453124e+00 3.07707972e+00 | -1.75392174e+00 4.01453124e+00 3.07707972e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTT (Configuration in file "config-Cr-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)) = -10.324470024840373 2^p V(r_1,...,r_N) = -10.324470024840423 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 -6.87842031e+00 -4.19239739e+00 6.44712503e+00 | -6.87842031e+00 -4.19239739e+00 6.44712503e+00 1 5.86960927e+00 -2.51919501e+00 1.80460287e+00 | 5.86960927e+00 -2.51919501e+00 1.80460287e+00 2 7.98414523e+00 2.30831533e+00 -1.74648488e+00 | 7.98414523e+00 2.30831533e+00 -1.74648488e+00 3 -6.97533419e+00 4.40327707e+00 -6.50524302e+00 | -6.97533419e+00 4.40327707e+00 -6.50524302e+00 4 -6.87842031e+00 -4.19239739e+00 6.44712503e+00 | -6.87842031e+00 -4.19239739e+00 6.44712503e+00 5 5.86960927e+00 -2.51919501e+00 1.80460287e+00 | 5.86960927e+00 -2.51919501e+00 1.80460287e+00 6 7.98414523e+00 2.30831533e+00 -1.74648488e+00 | 7.98414523e+00 2.30831533e+00 -1.74648488e+00 7 -6.97533419e+00 4.40327707e+00 -6.50524302e+00 | -6.97533419e+00 4.40327707e+00 -6.50524302e+00 8 -6.87842031e+00 -4.19239739e+00 6.44712503e+00 | -6.87842031e+00 -4.19239739e+00 6.44712503e+00 9 5.86960927e+00 -2.51919501e+00 1.80460287e+00 | 5.86960927e+00 -2.51919501e+00 1.80460287e+00 10 7.98414523e+00 2.30831533e+00 -1.74648488e+00 | 7.98414523e+00 2.30831533e+00 -1.74648488e+00 11 -6.97533419e+00 4.40327707e+00 -6.50524302e+00 | -6.97533419e+00 4.40327707e+00 -6.50524302e+00 12 -6.87842031e+00 -4.19239739e+00 6.44712503e+00 | -6.87842031e+00 -4.19239739e+00 6.44712503e+00 13 5.86960927e+00 -2.51919501e+00 1.80460287e+00 | 5.86960927e+00 -2.51919501e+00 1.80460287e+00 14 7.98414523e+00 2.30831533e+00 -1.74648488e+00 | 7.98414523e+00 2.30831533e+00 -1.74648488e+00 15 -6.97533419e+00 4.40327707e+00 -6.50524302e+00 | -6.97533419e+00 4.40327707e+00 -6.50524302e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTF (Configuration in file "config-Cr-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)) = -0.7976989306702295 2^p V(r_1,...,r_N) = -0.7976989306702315 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.25773887e+00 -3.90262824e+00 -8.83520559e+00 | -7.25773887e+00 -3.90262824e+00 -8.83520559e+00 1 7.50447586e+00 3.14420777e+00 -7.50224510e+00 | 7.50447586e+00 3.14420777e+00 -7.50224510e+00 2 7.19491698e+00 -3.34916632e+00 7.94485939e+00 | 7.19491698e+00 -3.34916632e+00 7.94485939e+00 3 -7.44165396e+00 4.10758679e+00 8.39259130e+00 | -7.44165396e+00 4.10758679e+00 8.39259130e+00 4 -7.25773887e+00 -3.90262824e+00 -8.83520559e+00 | -7.25773887e+00 -3.90262824e+00 -8.83520559e+00 5 7.50447586e+00 3.14420777e+00 -7.50224510e+00 | 7.50447586e+00 3.14420777e+00 -7.50224510e+00 6 7.19491698e+00 -3.34916632e+00 7.94485939e+00 | 7.19491698e+00 -3.34916632e+00 7.94485939e+00 7 -7.44165396e+00 4.10758679e+00 8.39259130e+00 | -7.44165396e+00 4.10758679e+00 8.39259130e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FFT (Configuration in file "config-Cr-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)) = 4.517987946379101 2^p V(r_1,...,r_N) = 4.517987946379111 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 -6.78099887e+00 -7.70449243e+00 -3.70002086e-01 | -6.78099887e+00 -7.70449243e+00 -3.70002086e-01 1 7.39038323e+00 7.74493786e+00 -2.76967395e+00 | 7.39038323e+00 7.74493786e+00 -2.76967395e+00 2 1.47890816e+01 -1.36751978e+01 2.42651916e+00 | 1.47890816e+01 -1.36751978e+01 2.42651916e+00 3 -1.53984660e+01 1.36347524e+01 7.13156870e-01 | -1.53984660e+01 1.36347524e+01 7.13156870e-01 4 -6.78099887e+00 -7.70449243e+00 -3.70002086e-01 | -6.78099887e+00 -7.70449243e+00 -3.70002086e-01 5 7.39038323e+00 7.74493786e+00 -2.76967395e+00 | 7.39038323e+00 7.74493786e+00 -2.76967395e+00 6 1.47890816e+01 -1.36751978e+01 2.42651916e+00 | 1.47890816e+01 -1.36751978e+01 2.42651916e+00 7 -1.53984660e+01 1.36347524e+01 7.13156870e-01 | -1.53984660e+01 1.36347524e+01 7.13156870e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-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)) = -18.732966231838766 2^p V(r_1,...,r_N) = -18.73296623183893 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 -3.52932571e+00 4.86578857e+00 -7.06866742e+00 | -3.52932571e+00 4.86578857e+00 -7.06866742e+00 1 5.13989236e+00 -3.69337159e+00 -6.68637954e+00 | 5.13989236e+00 -3.69337159e+00 -6.68637954e+00 2 1.14845506e+01 1.24038764e+01 6.98186533e+00 | 1.14845506e+01 1.24038764e+01 6.98186533e+00 3 -1.30951172e+01 -1.35762934e+01 6.77318163e+00 | -1.30951172e+01 -1.35762934e+01 6.77318163e+00 4 -3.52932571e+00 4.86578857e+00 -7.06866742e+00 | -3.52932571e+00 4.86578857e+00 -7.06866742e+00 5 5.13989236e+00 -3.69337159e+00 -6.68637954e+00 | 5.13989236e+00 -3.69337159e+00 -6.68637954e+00 6 1.14845506e+01 1.24038764e+01 6.98186533e+00 | 1.14845506e+01 1.24038764e+01 6.98186533e+00 7 -1.30951172e+01 -1.35762934e+01 6.77318163e+00 | -1.30951172e+01 -1.35762934e+01 6.77318163e+00 8 -3.52932571e+00 4.86578857e+00 -7.06866742e+00 | -3.52932571e+00 4.86578857e+00 -7.06866742e+00 9 5.13989236e+00 -3.69337159e+00 -6.68637954e+00 | 5.13989236e+00 -3.69337159e+00 -6.68637954e+00 10 1.14845506e+01 1.24038764e+01 6.98186533e+00 | 1.14845506e+01 1.24038764e+01 6.98186533e+00 11 -1.30951172e+01 -1.35762934e+01 6.77318163e+00 | -1.30951172e+01 -1.35762934e+01 6.77318163e+00 12 -3.52932571e+00 4.86578857e+00 -7.06866742e+00 | -3.52932571e+00 4.86578857e+00 -7.06866742e+00 13 5.13989236e+00 -3.69337159e+00 -6.68637954e+00 | 5.13989236e+00 -3.69337159e+00 -6.68637954e+00 14 1.14845506e+01 1.24038764e+01 6.98186533e+00 | 1.14845506e+01 1.24038764e+01 6.98186533e+00 15 -1.30951172e+01 -1.35762934e+01 6.77318163e+00 | -1.30951172e+01 -1.35762934e+01 6.77318163e+00 16 -3.52932571e+00 4.86578857e+00 -7.06866742e+00 | -3.52932571e+00 4.86578857e+00 -7.06866742e+00 17 5.13989236e+00 -3.69337159e+00 -6.68637954e+00 | 5.13989236e+00 -3.69337159e+00 -6.68637954e+00 18 1.14845506e+01 1.24038764e+01 6.98186533e+00 | 1.14845506e+01 1.24038764e+01 6.98186533e+00 19 -1.30951172e+01 -1.35762934e+01 6.77318163e+00 | -1.30951172e+01 -1.35762934e+01 6.77318163e+00 20 -3.52932571e+00 4.86578857e+00 -7.06866742e+00 | -3.52932571e+00 4.86578857e+00 -7.06866742e+00 21 5.13989236e+00 -3.69337159e+00 -6.68637954e+00 | 5.13989236e+00 -3.69337159e+00 -6.68637954e+00 22 1.14845506e+01 1.24038764e+01 6.98186533e+00 | 1.14845506e+01 1.24038764e+01 6.98186533e+00 23 -1.30951172e+01 -1.35762934e+01 6.77318163e+00 | -1.30951172e+01 -1.35762934e+01 6.77318163e+00 24 -3.52932571e+00 4.86578857e+00 -7.06866742e+00 | -3.52932571e+00 4.86578857e+00 -7.06866742e+00 25 5.13989236e+00 -3.69337159e+00 -6.68637954e+00 | 5.13989236e+00 -3.69337159e+00 -6.68637954e+00 26 1.14845506e+01 1.24038764e+01 6.98186533e+00 | 1.14845506e+01 1.24038764e+01 6.98186533e+00 27 -1.30951172e+01 -1.35762934e+01 6.77318163e+00 | -1.30951172e+01 -1.35762934e+01 6.77318163e+00 28 -3.52932571e+00 4.86578857e+00 -7.06866742e+00 | -3.52932571e+00 4.86578857e+00 -7.06866742e+00 29 5.13989236e+00 -3.69337159e+00 -6.68637954e+00 | 5.13989236e+00 -3.69337159e+00 -6.68637954e+00 30 1.14845506e+01 1.24038764e+01 6.98186533e+00 | 1.14845506e+01 1.24038764e+01 6.98186533e+00 31 -1.30951172e+01 -1.35762934e+01 6.77318163e+00 | -1.30951172e+01 -1.35762934e+01 6.77318163e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-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)) = -26.585054843681 2^p V(r_1,...,r_N) = -26.585054843681114 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 -3.94075063e+00 -7.01089840e+00 -5.91608571e+00 | -3.94075063e+00 -7.01089840e+00 -5.91608571e+00 1 3.30791959e+00 5.15819220e+00 -6.72406672e+00 | 3.30791959e+00 5.15819220e+00 -6.72406672e+00 2 -4.28161731e+00 5.28436708e+00 5.85965495e+00 | -4.28161731e+00 5.28436708e+00 5.85965495e+00 3 4.91444835e+00 -3.43166088e+00 6.78049748e+00 | 4.91444835e+00 -3.43166088e+00 6.78049748e+00 4 -3.94075063e+00 -7.01089840e+00 -5.91608571e+00 | -3.94075063e+00 -7.01089840e+00 -5.91608571e+00 5 3.30791959e+00 5.15819220e+00 -6.72406672e+00 | 3.30791959e+00 5.15819220e+00 -6.72406672e+00 6 -4.28161731e+00 5.28436708e+00 5.85965495e+00 | -4.28161731e+00 5.28436708e+00 5.85965495e+00 7 4.91444835e+00 -3.43166088e+00 6.78049748e+00 | 4.91444835e+00 -3.43166088e+00 6.78049748e+00 8 -3.94075063e+00 -7.01089840e+00 -5.91608571e+00 | -3.94075063e+00 -7.01089840e+00 -5.91608571e+00 9 3.30791959e+00 5.15819220e+00 -6.72406672e+00 | 3.30791959e+00 5.15819220e+00 -6.72406672e+00 10 -4.28161731e+00 5.28436708e+00 5.85965495e+00 | -4.28161731e+00 5.28436708e+00 5.85965495e+00 11 4.91444835e+00 -3.43166088e+00 6.78049748e+00 | 4.91444835e+00 -3.43166088e+00 6.78049748e+00 12 -3.94075063e+00 -7.01089840e+00 -5.91608571e+00 | -3.94075063e+00 -7.01089840e+00 -5.91608571e+00 13 3.30791959e+00 5.15819220e+00 -6.72406672e+00 | 3.30791959e+00 5.15819220e+00 -6.72406672e+00 14 -4.28161731e+00 5.28436708e+00 5.85965495e+00 | -4.28161731e+00 5.28436708e+00 5.85965495e+00 15 4.91444835e+00 -3.43166088e+00 6.78049748e+00 | 4.91444835e+00 -3.43166088e+00 6.78049748e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-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)) = 10.596903471340902 2^p V(r_1,...,r_N) = 10.596903471340882 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.00555211e+00 -1.50073416e+01 8.89267672e+00 | 9.00555211e+00 -1.50073416e+01 8.89267672e+00 1 -1.08405466e+01 2.16255254e+01 1.38844173e+01 | -1.08405466e+01 2.16255254e+01 1.38844173e+01 2 -6.58557866e+00 -1.81324847e+01 -1.70377186e+01 | -6.58557866e+00 -1.81324847e+01 -1.70377186e+01 3 8.42057311e+00 1.15143009e+01 -5.73937552e+00 | 8.42057311e+00 1.15143009e+01 -5.73937552e+00 4 9.00555211e+00 -1.50073416e+01 8.89267672e+00 | 9.00555211e+00 -1.50073416e+01 8.89267672e+00 5 -1.08405466e+01 2.16255254e+01 1.38844173e+01 | -1.08405466e+01 2.16255254e+01 1.38844173e+01 6 -6.58557866e+00 -1.81324847e+01 -1.70377186e+01 | -6.58557866e+00 -1.81324847e+01 -1.70377186e+01 7 8.42057311e+00 1.15143009e+01 -5.73937552e+00 | 8.42057311e+00 1.15143009e+01 -5.73937552e+00 8 9.00555211e+00 -1.50073416e+01 8.89267672e+00 | 9.00555211e+00 -1.50073416e+01 8.89267672e+00 9 -1.08405466e+01 2.16255254e+01 1.38844173e+01 | -1.08405466e+01 2.16255254e+01 1.38844173e+01 10 -6.58557866e+00 -1.81324847e+01 -1.70377186e+01 | -6.58557866e+00 -1.81324847e+01 -1.70377186e+01 11 8.42057311e+00 1.15143009e+01 -5.73937552e+00 | 8.42057311e+00 1.15143009e+01 -5.73937552e+00 12 9.00555211e+00 -1.50073416e+01 8.89267672e+00 | 9.00555211e+00 -1.50073416e+01 8.89267672e+00 13 -1.08405466e+01 2.16255254e+01 1.38844173e+01 | -1.08405466e+01 2.16255254e+01 1.38844173e+01 14 -6.58557866e+00 -1.81324847e+01 -1.70377186e+01 | -6.58557866e+00 -1.81324847e+01 -1.70377186e+01 15 8.42057311e+00 1.15143009e+01 -5.73937552e+00 | 8.42057311e+00 1.15143009e+01 -5.73937552e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-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)) = 2.1605011483424392 2^p V(r_1,...,r_N) = 2.16050114834244 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 -5.35454706e+00 -9.11622416e+00 -8.17242058e+00 | -5.35454706e+00 -9.11622416e+00 -8.17242058e+00 1 5.86909500e+00 2.44036585e+01 -2.01381638e+01 | 5.86909500e+00 2.44036585e+01 -2.01381638e+01 2 4.32302347e+00 -2.14951269e+01 2.22856609e+01 | 4.32302347e+00 -2.14951269e+01 2.22856609e+01 3 -4.83757141e+00 6.20769254e+00 6.02492342e+00 | -4.83757141e+00 6.20769254e+00 6.02492342e+00 4 -5.35454706e+00 -9.11622416e+00 -8.17242058e+00 | -5.35454706e+00 -9.11622416e+00 -8.17242058e+00 5 5.86909500e+00 2.44036585e+01 -2.01381638e+01 | 5.86909500e+00 2.44036585e+01 -2.01381638e+01 6 4.32302347e+00 -2.14951269e+01 2.22856609e+01 | 4.32302347e+00 -2.14951269e+01 2.22856609e+01 7 -4.83757141e+00 6.20769254e+00 6.02492342e+00 | -4.83757141e+00 6.20769254e+00 6.02492342e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-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)) = -26.810071401282578 2^p V(r_1,...,r_N) = -26.810071401282542 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 -5.26268790e+00 -3.87527862e+00 -5.44590602e+00 | -5.26268790e+00 -3.87527862e+00 -5.44590602e+00 1 4.22459895e+00 -7.46170532e+00 -1.14091082e+01 | 4.22459895e+00 -7.46170532e+00 -1.14091082e+01 2 6.07278537e+00 9.37325701e+00 1.08633249e+01 | 6.07278537e+00 9.37325701e+00 1.08633249e+01 3 -5.03469642e+00 1.96372692e+00 5.99168933e+00 | -5.03469642e+00 1.96372692e+00 5.99168933e+00 4 -5.26268790e+00 -3.87527862e+00 -5.44590602e+00 | -5.26268790e+00 -3.87527862e+00 -5.44590602e+00 5 4.22459895e+00 -7.46170532e+00 -1.14091082e+01 | 4.22459895e+00 -7.46170532e+00 -1.14091082e+01 6 6.07278537e+00 9.37325701e+00 1.08633249e+01 | 6.07278537e+00 9.37325701e+00 1.08633249e+01 7 -5.03469642e+00 1.96372692e+00 5.99168933e+00 | -5.03469642e+00 1.96372692e+00 5.99168933e+00 8 -5.26268790e+00 -3.87527862e+00 -5.44590602e+00 | -5.26268790e+00 -3.87527862e+00 -5.44590602e+00 9 4.22459895e+00 -7.46170532e+00 -1.14091082e+01 | 4.22459895e+00 -7.46170532e+00 -1.14091082e+01 10 6.07278537e+00 9.37325701e+00 1.08633249e+01 | 6.07278537e+00 9.37325701e+00 1.08633249e+01 11 -5.03469642e+00 1.96372692e+00 5.99168933e+00 | -5.03469642e+00 1.96372692e+00 5.99168933e+00 12 -5.26268790e+00 -3.87527862e+00 -5.44590602e+00 | -5.26268790e+00 -3.87527862e+00 -5.44590602e+00 13 4.22459895e+00 -7.46170532e+00 -1.14091082e+01 | 4.22459895e+00 -7.46170532e+00 -1.14091082e+01 14 6.07278537e+00 9.37325701e+00 1.08633249e+01 | 6.07278537e+00 9.37325701e+00 1.08633249e+01 15 -5.03469642e+00 1.96372692e+00 5.99168933e+00 | -5.03469642e+00 1.96372692e+00 5.99168933e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-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)) = -13.337109039576893 2^p V(r_1,...,r_N) = -13.33710903957689 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 -6.79912839e+00 3.84203647e+00 -5.84794362e+00 | -6.79912839e+00 3.84203647e+00 -5.84794362e+00 1 6.92913075e+00 -5.61502590e+00 -5.70024887e+00 | 6.92913075e+00 -5.61502590e+00 -5.70024887e+00 2 5.99528567e+00 3.53501187e+00 7.20492765e+00 | 5.99528567e+00 3.53501187e+00 7.20492765e+00 3 -6.12528803e+00 -1.76202244e+00 4.34326484e+00 | -6.12528803e+00 -1.76202244e+00 4.34326484e+00 4 -6.79912839e+00 3.84203647e+00 -5.84794362e+00 | -6.79912839e+00 3.84203647e+00 -5.84794362e+00 5 6.92913075e+00 -5.61502590e+00 -5.70024887e+00 | 6.92913075e+00 -5.61502590e+00 -5.70024887e+00 6 5.99528567e+00 3.53501187e+00 7.20492765e+00 | 5.99528567e+00 3.53501187e+00 7.20492765e+00 7 -6.12528803e+00 -1.76202244e+00 4.34326484e+00 | -6.12528803e+00 -1.76202244e+00 4.34326484e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-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)) = 23.3020396885246 2^p V(r_1,...,r_N) = 23.302039688524605 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.30806734e+01 -3.78002659e+01 -8.61292656e+00 | -4.30806734e+01 -3.78002659e+01 -8.61292656e+00 1 3.27968203e+01 3.76490521e+01 -1.87584246e+01 | 3.27968203e+01 3.76490521e+01 -1.87584246e+01 2 2.12585102e+01 -1.23485963e+01 1.97410449e+01 | 2.12585102e+01 -1.23485963e+01 1.97410449e+01 3 -1.09746571e+01 1.24998101e+01 7.63030623e+00 | -1.09746571e+01 1.24998101e+01 7.63030623e+00 4 -4.30806734e+01 -3.78002659e+01 -8.61292656e+00 | -4.30806734e+01 -3.78002659e+01 -8.61292656e+00 5 3.27968203e+01 3.76490521e+01 -1.87584246e+01 | 3.27968203e+01 3.76490521e+01 -1.87584246e+01 6 2.12585102e+01 -1.23485963e+01 1.97410449e+01 | 2.12585102e+01 -1.23485963e+01 1.97410449e+01 7 -1.09746571e+01 1.24998101e+01 7.63030623e+00 | -1.09746571e+01 1.24998101e+01 7.63030623e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-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)) = 31.206410634563106 2^p V(r_1,...,r_N) = 31.20641063456321 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 -1.60390324e+01 -1.99024818e+01 -2.06171308e+01 | -1.60390324e+01 -1.99024818e+01 -2.06171308e+01 1 1.76059599e+01 1.38339148e+01 -1.68433761e+01 | 1.76059599e+01 1.38339148e+01 -1.68433761e+01 2 1.78706328e+01 -1.76689375e+01 1.26139550e+01 | 1.78706328e+01 -1.76689375e+01 1.26139550e+01 3 -1.94375602e+01 2.37375045e+01 2.48465519e+01 | -1.94375602e+01 2.37375045e+01 2.48465519e+01 4 -1.60390324e+01 -1.99024818e+01 -2.06171308e+01 | -1.60390324e+01 -1.99024818e+01 -2.06171308e+01 5 1.76059599e+01 1.38339148e+01 -1.68433761e+01 | 1.76059599e+01 1.38339148e+01 -1.68433761e+01 6 1.78706328e+01 -1.76689375e+01 1.26139550e+01 | 1.78706328e+01 -1.76689375e+01 1.26139550e+01 7 -1.94375602e+01 2.37375045e+01 2.48465519e+01 | -1.94375602e+01 2.37375045e+01 2.48465519e+01 8 -1.60390324e+01 -1.99024818e+01 -2.06171308e+01 | -1.60390324e+01 -1.99024818e+01 -2.06171308e+01 9 1.76059599e+01 1.38339148e+01 -1.68433761e+01 | 1.76059599e+01 1.38339148e+01 -1.68433761e+01 10 1.78706328e+01 -1.76689375e+01 1.26139550e+01 | 1.78706328e+01 -1.76689375e+01 1.26139550e+01 11 -1.94375602e+01 2.37375045e+01 2.48465519e+01 | -1.94375602e+01 2.37375045e+01 2.48465519e+01 12 -1.60390324e+01 -1.99024818e+01 -2.06171308e+01 | -1.60390324e+01 -1.99024818e+01 -2.06171308e+01 13 1.76059599e+01 1.38339148e+01 -1.68433761e+01 | 1.76059599e+01 1.38339148e+01 -1.68433761e+01 14 1.78706328e+01 -1.76689375e+01 1.26139550e+01 | 1.78706328e+01 -1.76689375e+01 1.26139550e+01 15 -1.94375602e+01 2.37375045e+01 2.48465519e+01 | -1.94375602e+01 2.37375045e+01 2.48465519e+01 16 -1.60390324e+01 -1.99024818e+01 -2.06171308e+01 | -1.60390324e+01 -1.99024818e+01 -2.06171308e+01 17 1.76059599e+01 1.38339148e+01 -1.68433761e+01 | 1.76059599e+01 1.38339148e+01 -1.68433761e+01 18 1.78706328e+01 -1.76689375e+01 1.26139550e+01 | 1.78706328e+01 -1.76689375e+01 1.26139550e+01 19 -1.94375602e+01 2.37375045e+01 2.48465519e+01 | -1.94375602e+01 2.37375045e+01 2.48465519e+01 20 -1.60390324e+01 -1.99024818e+01 -2.06171308e+01 | -1.60390324e+01 -1.99024818e+01 -2.06171308e+01 21 1.76059599e+01 1.38339148e+01 -1.68433761e+01 | 1.76059599e+01 1.38339148e+01 -1.68433761e+01 22 1.78706328e+01 -1.76689375e+01 1.26139550e+01 | 1.78706328e+01 -1.76689375e+01 1.26139550e+01 23 -1.94375602e+01 2.37375045e+01 2.48465519e+01 | -1.94375602e+01 2.37375045e+01 2.48465519e+01 24 -1.60390324e+01 -1.99024818e+01 -2.06171308e+01 | -1.60390324e+01 -1.99024818e+01 -2.06171308e+01 25 1.76059599e+01 1.38339148e+01 -1.68433761e+01 | 1.76059599e+01 1.38339148e+01 -1.68433761e+01 26 1.78706328e+01 -1.76689375e+01 1.26139550e+01 | 1.78706328e+01 -1.76689375e+01 1.26139550e+01 27 -1.94375602e+01 2.37375045e+01 2.48465519e+01 | -1.94375602e+01 2.37375045e+01 2.48465519e+01 28 -1.60390324e+01 -1.99024818e+01 -2.06171308e+01 | -1.60390324e+01 -1.99024818e+01 -2.06171308e+01 29 1.76059599e+01 1.38339148e+01 -1.68433761e+01 | 1.76059599e+01 1.38339148e+01 -1.68433761e+01 30 1.78706328e+01 -1.76689375e+01 1.26139550e+01 | 1.78706328e+01 -1.76689375e+01 1.26139550e+01 31 -1.94375602e+01 2.37375045e+01 2.48465519e+01 | -1.94375602e+01 2.37375045e+01 2.48465519e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-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)) = 42.669653419350766 2^p V(r_1,...,r_N) = 42.66965341935076 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 -2.24231706e+01 4.68423288e+01 -3.56462042e+01 | -2.24231706e+01 4.68423288e+01 -3.56462042e+01 1 3.15718217e+01 -2.85148764e+01 -2.21923753e+01 | 3.15718217e+01 -2.85148764e+01 -2.21923753e+01 2 1.41126962e+01 1.27602331e+01 2.22768733e+01 | 1.41126962e+01 1.27602331e+01 2.22768733e+01 3 -2.32613473e+01 -3.10876855e+01 3.55617063e+01 | -2.32613473e+01 -3.10876855e+01 3.55617063e+01 4 -2.24231706e+01 4.68423288e+01 -3.56462042e+01 | -2.24231706e+01 4.68423288e+01 -3.56462042e+01 5 3.15718217e+01 -2.85148764e+01 -2.21923753e+01 | 3.15718217e+01 -2.85148764e+01 -2.21923753e+01 6 1.41126962e+01 1.27602331e+01 2.22768733e+01 | 1.41126962e+01 1.27602331e+01 2.22768733e+01 7 -2.32613473e+01 -3.10876855e+01 3.55617063e+01 | -2.32613473e+01 -3.10876855e+01 3.55617063e+01 8 -2.24231706e+01 4.68423288e+01 -3.56462042e+01 | -2.24231706e+01 4.68423288e+01 -3.56462042e+01 9 3.15718217e+01 -2.85148764e+01 -2.21923753e+01 | 3.15718217e+01 -2.85148764e+01 -2.21923753e+01 10 1.41126962e+01 1.27602331e+01 2.22768733e+01 | 1.41126962e+01 1.27602331e+01 2.22768733e+01 11 -2.32613473e+01 -3.10876855e+01 3.55617063e+01 | -2.32613473e+01 -3.10876855e+01 3.55617063e+01 12 -2.24231706e+01 4.68423288e+01 -3.56462042e+01 | -2.24231706e+01 4.68423288e+01 -3.56462042e+01 13 3.15718217e+01 -2.85148764e+01 -2.21923753e+01 | 3.15718217e+01 -2.85148764e+01 -2.21923753e+01 14 1.41126962e+01 1.27602331e+01 2.22768733e+01 | 1.41126962e+01 1.27602331e+01 2.22768733e+01 15 -2.32613473e+01 -3.10876855e+01 3.55617063e+01 | -2.32613473e+01 -3.10876855e+01 3.55617063e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-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)) = -16.645654031689293 2^p V(r_1,...,r_N) = -16.645654031689276 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 -1.39121318e+01 -1.67073212e+01 -8.35753133e+00 | -1.39121318e+01 -1.67073212e+01 -8.35753133e+00 1 1.39388687e+01 2.07879134e+01 -1.43349794e+01 | 1.39388687e+01 2.07879134e+01 -1.43349794e+01 2 6.12932077e+00 -1.39130499e+01 1.46126125e+01 | 6.12932077e+00 -1.39130499e+01 1.46126125e+01 3 -6.15605767e+00 9.83245773e+00 8.07989820e+00 | -6.15605767e+00 9.83245773e+00 8.07989820e+00 4 -1.39121318e+01 -1.67073212e+01 -8.35753133e+00 | -1.39121318e+01 -1.67073212e+01 -8.35753133e+00 5 1.39388687e+01 2.07879134e+01 -1.43349794e+01 | 1.39388687e+01 2.07879134e+01 -1.43349794e+01 6 6.12932077e+00 -1.39130499e+01 1.46126125e+01 | 6.12932077e+00 -1.39130499e+01 1.46126125e+01 7 -6.15605767e+00 9.83245773e+00 8.07989820e+00 | -6.15605767e+00 9.83245773e+00 8.07989820e+00 8 -1.39121318e+01 -1.67073212e+01 -8.35753133e+00 | -1.39121318e+01 -1.67073212e+01 -8.35753133e+00 9 1.39388687e+01 2.07879134e+01 -1.43349794e+01 | 1.39388687e+01 2.07879134e+01 -1.43349794e+01 10 6.12932077e+00 -1.39130499e+01 1.46126125e+01 | 6.12932077e+00 -1.39130499e+01 1.46126125e+01 11 -6.15605767e+00 9.83245773e+00 8.07989820e+00 | -6.15605767e+00 9.83245773e+00 8.07989820e+00 12 -1.39121318e+01 -1.67073212e+01 -8.35753133e+00 | -1.39121318e+01 -1.67073212e+01 -8.35753133e+00 13 1.39388687e+01 2.07879134e+01 -1.43349794e+01 | 1.39388687e+01 2.07879134e+01 -1.43349794e+01 14 6.12932077e+00 -1.39130499e+01 1.46126125e+01 | 6.12932077e+00 -1.39130499e+01 1.46126125e+01 15 -6.15605767e+00 9.83245773e+00 8.07989820e+00 | -6.15605767e+00 9.83245773e+00 8.07989820e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-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)) = -24.802577813132768 2^p V(r_1,...,r_N) = -24.802577813132768 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 -3.26335009e-01 -5.13133266e+00 -3.12279604e+00 | -3.26335009e-01 -5.13133266e+00 -3.12279604e+00 1 3.82651711e+00 4.17328728e+00 -6.04054794e+00 | 3.82651711e+00 4.17328728e+00 -6.04054794e+00 2 -1.20296666e+00 -3.32430916e+00 3.15930107e+00 | -1.20296666e+00 -3.32430916e+00 3.15930107e+00 3 -2.29721544e+00 4.28235455e+00 6.00404291e+00 | -2.29721544e+00 4.28235455e+00 6.00404291e+00 4 -3.26335009e-01 -5.13133266e+00 -3.12279604e+00 | -3.26335009e-01 -5.13133266e+00 -3.12279604e+00 5 3.82651711e+00 4.17328728e+00 -6.04054794e+00 | 3.82651711e+00 4.17328728e+00 -6.04054794e+00 6 -1.20296666e+00 -3.32430916e+00 3.15930107e+00 | -1.20296666e+00 -3.32430916e+00 3.15930107e+00 7 -2.29721544e+00 4.28235455e+00 6.00404291e+00 | -2.29721544e+00 4.28235455e+00 6.00404291e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-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)) = -3.198853084374298 2^p V(r_1,...,r_N) = -3.1988530843742313 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 -2.51930198e+01 1.04607408e+01 -1.11867760e+01 | -2.51930198e+01 1.04607408e+01 -1.11867760e+01 1 1.47732973e+01 -1.71956003e+01 -1.35639207e+01 | 1.47732973e+01 -1.71956003e+01 -1.35639207e+01 2 2.25997949e+01 1.31516720e+01 2.30931610e+01 | 2.25997949e+01 1.31516720e+01 2.30931610e+01 3 -1.21800724e+01 -6.41681252e+00 1.65753577e+00 | -1.21800724e+01 -6.41681252e+00 1.65753577e+00 4 -2.51930198e+01 1.04607408e+01 -1.11867760e+01 | -2.51930198e+01 1.04607408e+01 -1.11867760e+01 5 1.47732973e+01 -1.71956003e+01 -1.35639207e+01 | 1.47732973e+01 -1.71956003e+01 -1.35639207e+01 6 2.25997949e+01 1.31516720e+01 2.30931610e+01 | 2.25997949e+01 1.31516720e+01 2.30931610e+01 7 -1.21800724e+01 -6.41681252e+00 1.65753577e+00 | -1.21800724e+01 -6.41681252e+00 1.65753577e+00 8 -2.51930198e+01 1.04607408e+01 -1.11867760e+01 | -2.51930198e+01 1.04607408e+01 -1.11867760e+01 9 1.47732973e+01 -1.71956003e+01 -1.35639207e+01 | 1.47732973e+01 -1.71956003e+01 -1.35639207e+01 10 2.25997949e+01 1.31516720e+01 2.30931610e+01 | 2.25997949e+01 1.31516720e+01 2.30931610e+01 11 -1.21800724e+01 -6.41681252e+00 1.65753577e+00 | -1.21800724e+01 -6.41681252e+00 1.65753577e+00 12 -2.51930198e+01 1.04607408e+01 -1.11867760e+01 | -2.51930198e+01 1.04607408e+01 -1.11867760e+01 13 1.47732973e+01 -1.71956003e+01 -1.35639207e+01 | 1.47732973e+01 -1.71956003e+01 -1.35639207e+01 14 2.25997949e+01 1.31516720e+01 2.30931610e+01 | 2.25997949e+01 1.31516720e+01 2.30931610e+01 15 -1.21800724e+01 -6.41681252e+00 1.65753577e+00 | -1.21800724e+01 -6.41681252e+00 1.65753577e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-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)) = 36.994291311715266 2^p V(r_1,...,r_N) = 36.994291311715244 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 -2.63974770e+01 -1.53500041e+01 -4.05102858e+01 | -2.63974770e+01 -1.53500041e+01 -4.05102858e+01 1 2.19516690e+01 -3.51562017e+01 -4.95340798e+01 | 2.19516690e+01 -3.51562017e+01 -4.95340798e+01 2 2.44827994e+01 3.01249654e+01 5.26547479e+01 | 2.44827994e+01 3.01249654e+01 5.26547479e+01 3 -2.00369914e+01 2.03812404e+01 3.73896176e+01 | -2.00369914e+01 2.03812404e+01 3.73896176e+01 4 -2.63974770e+01 -1.53500041e+01 -4.05102858e+01 | -2.63974770e+01 -1.53500041e+01 -4.05102858e+01 5 2.19516690e+01 -3.51562017e+01 -4.95340798e+01 | 2.19516690e+01 -3.51562017e+01 -4.95340798e+01 6 2.44827994e+01 3.01249654e+01 5.26547479e+01 | 2.44827994e+01 3.01249654e+01 5.26547479e+01 7 -2.00369914e+01 2.03812404e+01 3.73896176e+01 | -2.00369914e+01 2.03812404e+01 3.73896176e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-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)) = -24.381468383447817 2^p V(r_1,...,r_N) = -24.38146838344781 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 -2.88403159e+00 -7.70573208e+00 -5.06659932e+00 | -2.88403159e+00 -7.70573208e+00 -5.06659932e+00 1 5.37807833e+00 3.99431944e+00 -4.04527044e+00 | 5.37807833e+00 3.99431944e+00 -4.04527044e+00 2 1.98931502e+00 -3.25104421e+00 1.82259926e+00 | 1.98931502e+00 -3.25104421e+00 1.82259926e+00 3 -4.48336175e+00 6.96245685e+00 7.28927050e+00 | -4.48336175e+00 6.96245685e+00 7.28927050e+00 4 -2.88403159e+00 -7.70573208e+00 -5.06659932e+00 | -2.88403159e+00 -7.70573208e+00 -5.06659932e+00 5 5.37807833e+00 3.99431944e+00 -4.04527044e+00 | 5.37807833e+00 3.99431944e+00 -4.04527044e+00 6 1.98931502e+00 -3.25104421e+00 1.82259926e+00 | 1.98931502e+00 -3.25104421e+00 1.82259926e+00 7 -4.48336175e+00 6.96245685e+00 7.28927050e+00 | -4.48336175e+00 6.96245685e+00 7.28927050e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = TTT (Configuration in file "config-CrFeNi-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)) = 44.58433879683096 2^p V(r_1,...,r_N) = 44.58433879683116 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 8.31457126e+00 8.43128033e+00 5.78690714e+00 | 8.31457126e+00 8.43128033e+00 5.78690714e+00 1 -1.45148792e+01 -1.88047385e+01 1.90883828e+01 | -1.45148792e+01 -1.88047385e+01 1.90883828e+01 2 -1.70165097e+01 2.85471101e+01 -1.75720839e+01 | -1.70165097e+01 2.85471101e+01 -1.75720839e+01 3 2.32168176e+01 -1.81736519e+01 -7.30320602e+00 | 2.32168176e+01 -1.81736519e+01 -7.30320602e+00 4 8.31457126e+00 8.43128033e+00 5.78690714e+00 | 8.31457126e+00 8.43128033e+00 5.78690714e+00 5 -1.45148792e+01 -1.88047385e+01 1.90883828e+01 | -1.45148792e+01 -1.88047385e+01 1.90883828e+01 6 -1.70165097e+01 2.85471101e+01 -1.75720839e+01 | -1.70165097e+01 2.85471101e+01 -1.75720839e+01 7 2.32168176e+01 -1.81736519e+01 -7.30320602e+00 | 2.32168176e+01 -1.81736519e+01 -7.30320602e+00 8 8.31457126e+00 8.43128033e+00 5.78690714e+00 | 8.31457126e+00 8.43128033e+00 5.78690714e+00 9 -1.45148792e+01 -1.88047385e+01 1.90883828e+01 | -1.45148792e+01 -1.88047385e+01 1.90883828e+01 10 -1.70165097e+01 2.85471101e+01 -1.75720839e+01 | -1.70165097e+01 2.85471101e+01 -1.75720839e+01 11 2.32168176e+01 -1.81736519e+01 -7.30320602e+00 | 2.32168176e+01 -1.81736519e+01 -7.30320602e+00 12 8.31457126e+00 8.43128033e+00 5.78690714e+00 | 8.31457126e+00 8.43128033e+00 5.78690714e+00 13 -1.45148792e+01 -1.88047385e+01 1.90883828e+01 | -1.45148792e+01 -1.88047385e+01 1.90883828e+01 14 -1.70165097e+01 2.85471101e+01 -1.75720839e+01 | -1.70165097e+01 2.85471101e+01 -1.75720839e+01 15 2.32168176e+01 -1.81736519e+01 -7.30320602e+00 | 2.32168176e+01 -1.81736519e+01 -7.30320602e+00 16 8.31457126e+00 8.43128033e+00 5.78690714e+00 | 8.31457126e+00 8.43128033e+00 5.78690714e+00 17 -1.45148792e+01 -1.88047385e+01 1.90883828e+01 | -1.45148792e+01 -1.88047385e+01 1.90883828e+01 18 -1.70165097e+01 2.85471101e+01 -1.75720839e+01 | -1.70165097e+01 2.85471101e+01 -1.75720839e+01 19 2.32168176e+01 -1.81736519e+01 -7.30320602e+00 | 2.32168176e+01 -1.81736519e+01 -7.30320602e+00 20 8.31457126e+00 8.43128033e+00 5.78690714e+00 | 8.31457126e+00 8.43128033e+00 5.78690714e+00 21 -1.45148792e+01 -1.88047385e+01 1.90883828e+01 | -1.45148792e+01 -1.88047385e+01 1.90883828e+01 22 -1.70165097e+01 2.85471101e+01 -1.75720839e+01 | -1.70165097e+01 2.85471101e+01 -1.75720839e+01 23 2.32168176e+01 -1.81736519e+01 -7.30320602e+00 | 2.32168176e+01 -1.81736519e+01 -7.30320602e+00 24 8.31457126e+00 8.43128033e+00 5.78690714e+00 | 8.31457126e+00 8.43128033e+00 5.78690714e+00 25 -1.45148792e+01 -1.88047385e+01 1.90883828e+01 | -1.45148792e+01 -1.88047385e+01 1.90883828e+01 26 -1.70165097e+01 2.85471101e+01 -1.75720839e+01 | -1.70165097e+01 2.85471101e+01 -1.75720839e+01 27 2.32168176e+01 -1.81736519e+01 -7.30320602e+00 | 2.32168176e+01 -1.81736519e+01 -7.30320602e+00 28 8.31457126e+00 8.43128033e+00 5.78690714e+00 | 8.31457126e+00 8.43128033e+00 5.78690714e+00 29 -1.45148792e+01 -1.88047385e+01 1.90883828e+01 | -1.45148792e+01 -1.88047385e+01 1.90883828e+01 30 -1.70165097e+01 2.85471101e+01 -1.75720839e+01 | -1.70165097e+01 2.85471101e+01 -1.75720839e+01 31 2.32168176e+01 -1.81736519e+01 -7.30320602e+00 | 2.32168176e+01 -1.81736519e+01 -7.30320602e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = TTF (Configuration in file "config-CrFeNi-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)) = -25.269835108082972 2^p V(r_1,...,r_N) = -25.269835108083065 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 -1.94163147e+00 4.17479369e+00 -6.07583045e+00 | -1.94163147e+00 4.17479369e+00 -6.07583045e+00 1 2.82436432e+00 -5.88422128e+00 -7.03537289e+00 | 2.82436432e+00 -5.88422128e+00 -7.03537289e+00 2 4.34327315e+00 -1.42924778e+00 6.92693242e+00 | 4.34327315e+00 -1.42924778e+00 6.92693242e+00 3 -5.22600600e+00 3.13867537e+00 6.18427092e+00 | -5.22600600e+00 3.13867537e+00 6.18427092e+00 4 -1.94163147e+00 4.17479369e+00 -6.07583045e+00 | -1.94163147e+00 4.17479369e+00 -6.07583045e+00 5 2.82436432e+00 -5.88422128e+00 -7.03537289e+00 | 2.82436432e+00 -5.88422128e+00 -7.03537289e+00 6 4.34327315e+00 -1.42924778e+00 6.92693242e+00 | 4.34327315e+00 -1.42924778e+00 6.92693242e+00 7 -5.22600600e+00 3.13867537e+00 6.18427092e+00 | -5.22600600e+00 3.13867537e+00 6.18427092e+00 8 -1.94163147e+00 4.17479369e+00 -6.07583045e+00 | -1.94163147e+00 4.17479369e+00 -6.07583045e+00 9 2.82436432e+00 -5.88422128e+00 -7.03537289e+00 | 2.82436432e+00 -5.88422128e+00 -7.03537289e+00 10 4.34327315e+00 -1.42924778e+00 6.92693242e+00 | 4.34327315e+00 -1.42924778e+00 6.92693242e+00 11 -5.22600600e+00 3.13867537e+00 6.18427092e+00 | -5.22600600e+00 3.13867537e+00 6.18427092e+00 12 -1.94163147e+00 4.17479369e+00 -6.07583045e+00 | -1.94163147e+00 4.17479369e+00 -6.07583045e+00 13 2.82436432e+00 -5.88422128e+00 -7.03537289e+00 | 2.82436432e+00 -5.88422128e+00 -7.03537289e+00 14 4.34327315e+00 -1.42924778e+00 6.92693242e+00 | 4.34327315e+00 -1.42924778e+00 6.92693242e+00 15 -5.22600600e+00 3.13867537e+00 6.18427092e+00 | -5.22600600e+00 3.13867537e+00 6.18427092e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = TFT (Configuration in file "config-CrFeNi-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)) = -30.412554255964224 2^p V(r_1,...,r_N) = -30.412554255964203 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 -1.15327329e+00 -4.76362622e+00 5.31239141e+00 | -1.15327329e+00 -4.76362622e+00 5.31239141e+00 1 -2.56911980e+00 5.75039893e+00 6.98923778e+00 | -2.56911980e+00 5.75039893e+00 6.98923778e+00 2 6.18758858e-01 -6.19112171e+00 -6.03149304e+00 | 6.18758858e-01 -6.19112171e+00 -6.03149304e+00 3 3.10363424e+00 5.20434900e+00 -6.27013615e+00 | 3.10363424e+00 5.20434900e+00 -6.27013615e+00 4 -1.15327329e+00 -4.76362622e+00 5.31239141e+00 | -1.15327329e+00 -4.76362622e+00 5.31239141e+00 5 -2.56911980e+00 5.75039893e+00 6.98923778e+00 | -2.56911980e+00 5.75039893e+00 6.98923778e+00 6 6.18758858e-01 -6.19112171e+00 -6.03149304e+00 | 6.18758858e-01 -6.19112171e+00 -6.03149304e+00 7 3.10363424e+00 5.20434900e+00 -6.27013615e+00 | 3.10363424e+00 5.20434900e+00 -6.27013615e+00 8 -1.15327329e+00 -4.76362622e+00 5.31239141e+00 | -1.15327329e+00 -4.76362622e+00 5.31239141e+00 9 -2.56911980e+00 5.75039893e+00 6.98923778e+00 | -2.56911980e+00 5.75039893e+00 6.98923778e+00 10 6.18758858e-01 -6.19112171e+00 -6.03149304e+00 | 6.18758858e-01 -6.19112171e+00 -6.03149304e+00 11 3.10363424e+00 5.20434900e+00 -6.27013615e+00 | 3.10363424e+00 5.20434900e+00 -6.27013615e+00 12 -1.15327329e+00 -4.76362622e+00 5.31239141e+00 | -1.15327329e+00 -4.76362622e+00 5.31239141e+00 13 -2.56911980e+00 5.75039893e+00 6.98923778e+00 | -2.56911980e+00 5.75039893e+00 6.98923778e+00 14 6.18758858e-01 -6.19112171e+00 -6.03149304e+00 | 6.18758858e-01 -6.19112171e+00 -6.03149304e+00 15 3.10363424e+00 5.20434900e+00 -6.27013615e+00 | 3.10363424e+00 5.20434900e+00 -6.27013615e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = TFF (Configuration in file "config-CrFeNi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.766518433930038 2^p V(r_1,...,r_N) = -9.766518433930035 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 -1.43406118e+00 -6.02886464e+00 -7.25805922e+00 | -1.43406118e+00 -6.02886464e+00 -7.25805922e+00 1 1.30250798e+00 6.99380429e+00 -7.84447492e+00 | 1.30250798e+00 6.99380429e+00 -7.84447492e+00 2 3.97502977e+00 -8.35757370e+00 8.35111349e+00 | 3.97502977e+00 -8.35757370e+00 8.35111349e+00 3 -3.84347656e+00 7.39263405e+00 6.75142064e+00 | -3.84347656e+00 7.39263405e+00 6.75142064e+00 4 -1.43406118e+00 -6.02886464e+00 -7.25805922e+00 | -1.43406118e+00 -6.02886464e+00 -7.25805922e+00 5 1.30250798e+00 6.99380429e+00 -7.84447492e+00 | 1.30250798e+00 6.99380429e+00 -7.84447492e+00 6 3.97502977e+00 -8.35757370e+00 8.35111349e+00 | 3.97502977e+00 -8.35757370e+00 8.35111349e+00 7 -3.84347656e+00 7.39263405e+00 6.75142064e+00 | -3.84347656e+00 7.39263405e+00 6.75142064e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = FTT (Configuration in file "config-CrFeNi-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)) = -7.355926453248666 2^p V(r_1,...,r_N) = -7.355926453248739 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 -1.55718075e+01 -1.09599455e+01 7.88818025e+00 | -1.55718075e+01 -1.09599455e+01 7.88818025e+00 1 1.66688304e+01 1.19822565e+01 8.71682909e+00 | 1.66688304e+01 1.19822565e+01 8.71682909e+00 2 8.71588064e+00 -6.60910582e+00 -9.14492079e+00 | 8.71588064e+00 -6.60910582e+00 -9.14492079e+00 3 -9.81290354e+00 5.58679487e+00 -7.46008855e+00 | -9.81290354e+00 5.58679487e+00 -7.46008855e+00 4 -1.55718075e+01 -1.09599455e+01 7.88818025e+00 | -1.55718075e+01 -1.09599455e+01 7.88818025e+00 5 1.66688304e+01 1.19822565e+01 8.71682909e+00 | 1.66688304e+01 1.19822565e+01 8.71682909e+00 6 8.71588064e+00 -6.60910582e+00 -9.14492079e+00 | 8.71588064e+00 -6.60910582e+00 -9.14492079e+00 7 -9.81290354e+00 5.58679487e+00 -7.46008855e+00 | -9.81290354e+00 5.58679487e+00 -7.46008855e+00 8 -1.55718075e+01 -1.09599455e+01 7.88818025e+00 | -1.55718075e+01 -1.09599455e+01 7.88818025e+00 9 1.66688304e+01 1.19822565e+01 8.71682909e+00 | 1.66688304e+01 1.19822565e+01 8.71682909e+00 10 8.71588064e+00 -6.60910582e+00 -9.14492079e+00 | 8.71588064e+00 -6.60910582e+00 -9.14492079e+00 11 -9.81290354e+00 5.58679487e+00 -7.46008855e+00 | -9.81290354e+00 5.58679487e+00 -7.46008855e+00 12 -1.55718075e+01 -1.09599455e+01 7.88818025e+00 | -1.55718075e+01 -1.09599455e+01 7.88818025e+00 13 1.66688304e+01 1.19822565e+01 8.71682909e+00 | 1.66688304e+01 1.19822565e+01 8.71682909e+00 14 8.71588064e+00 -6.60910582e+00 -9.14492079e+00 | 8.71588064e+00 -6.60910582e+00 -9.14492079e+00 15 -9.81290354e+00 5.58679487e+00 -7.46008855e+00 | -9.81290354e+00 5.58679487e+00 -7.46008855e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = FTF (Configuration in file "config-CrFeNi-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)) = -10.402463371801646 2^p V(r_1,...,r_N) = -10.402463371801646 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 -1.16883573e+01 1.16205761e+01 -6.03727671e+00 | -1.16883573e+01 1.16205761e+01 -6.03727671e+00 1 1.30926746e+01 -9.69734474e+00 -5.26453688e+00 | 1.30926746e+01 -9.69734474e+00 -5.26453688e+00 2 4.31231517e+00 2.67139918e+00 3.72845095e+00 | 4.31231517e+00 2.67139918e+00 3.72845095e+00 3 -5.71663246e+00 -4.59463054e+00 7.57336264e+00 | -5.71663246e+00 -4.59463054e+00 7.57336264e+00 4 -1.16883573e+01 1.16205761e+01 -6.03727671e+00 | -1.16883573e+01 1.16205761e+01 -6.03727671e+00 5 1.30926746e+01 -9.69734474e+00 -5.26453688e+00 | 1.30926746e+01 -9.69734474e+00 -5.26453688e+00 6 4.31231517e+00 2.67139918e+00 3.72845095e+00 | 4.31231517e+00 2.67139918e+00 3.72845095e+00 7 -5.71663246e+00 -4.59463054e+00 7.57336264e+00 | -5.71663246e+00 -4.59463054e+00 7.57336264e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = FFT (Configuration in file "config-CrFeNi-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)) = 5.910329043079278 2^p V(r_1,...,r_N) = 5.910329043079283 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 -1.18574184e+01 -1.01708928e+01 8.11985411e+00 | -1.18574184e+01 -1.01708928e+01 8.11985411e+00 1 8.02164074e+00 1.07452645e+01 3.41052828e+00 | 8.02164074e+00 1.07452645e+01 3.41052828e+00 2 2.80183024e+01 -1.89867147e+01 -8.03685096e+00 | 2.80183024e+01 -1.89867147e+01 -8.03685096e+00 3 -2.41825248e+01 1.84123430e+01 -3.49353142e+00 | -2.41825248e+01 1.84123430e+01 -3.49353142e+00 4 -1.18574184e+01 -1.01708928e+01 8.11985411e+00 | -1.18574184e+01 -1.01708928e+01 8.11985411e+00 5 8.02164074e+00 1.07452645e+01 3.41052828e+00 | 8.02164074e+00 1.07452645e+01 3.41052828e+00 6 2.80183024e+01 -1.89867147e+01 -8.03685096e+00 | 2.80183024e+01 -1.89867147e+01 -8.03685096e+00 7 -2.41825248e+01 1.84123430e+01 -3.49353142e+00 | -2.41825248e+01 1.84123430e+01 -3.49353142e+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 (2022-11-30 10:14:22) ===