!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003 Supported species : Mg Zn random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTT (Configuration in file "config-Mg-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)) = 275.4418577077571 2^p V(r_1,...,r_N) = 275.44185770775715 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 1.27443488e+03 -1.46887636e+03 -1.79064838e+03 | 1.27443488e+03 -1.46887636e+03 -1.79064838e+03 1 -4.00900006e+03 9.59143911e+02 2.25241537e+03 | -4.00900006e+03 9.59143911e+02 2.25241537e+03 2 -4.71330700e+02 1.11428639e+03 -2.46717280e+03 | -4.71330700e+02 1.11428639e+03 -2.46717280e+03 3 3.20589587e+03 -6.04553938e+02 2.00540581e+03 | 3.20589587e+03 -6.04553938e+02 2.00540581e+03 4 1.27443488e+03 -1.46887636e+03 -1.79064838e+03 | 1.27443488e+03 -1.46887636e+03 -1.79064838e+03 5 -4.00900006e+03 9.59143911e+02 2.25241537e+03 | -4.00900006e+03 9.59143911e+02 2.25241537e+03 6 -4.71330700e+02 1.11428639e+03 -2.46717280e+03 | -4.71330700e+02 1.11428639e+03 -2.46717280e+03 7 3.20589587e+03 -6.04553938e+02 2.00540581e+03 | 3.20589587e+03 -6.04553938e+02 2.00540581e+03 8 1.27443488e+03 -1.46887636e+03 -1.79064838e+03 | 1.27443488e+03 -1.46887636e+03 -1.79064838e+03 9 -4.00900006e+03 9.59143911e+02 2.25241537e+03 | -4.00900006e+03 9.59143911e+02 2.25241537e+03 10 -4.71330700e+02 1.11428639e+03 -2.46717280e+03 | -4.71330700e+02 1.11428639e+03 -2.46717280e+03 11 3.20589587e+03 -6.04553938e+02 2.00540581e+03 | 3.20589587e+03 -6.04553938e+02 2.00540581e+03 12 1.27443488e+03 -1.46887636e+03 -1.79064838e+03 | 1.27443488e+03 -1.46887636e+03 -1.79064838e+03 13 -4.00900006e+03 9.59143911e+02 2.25241537e+03 | -4.00900006e+03 9.59143911e+02 2.25241537e+03 14 -4.71330700e+02 1.11428639e+03 -2.46717280e+03 | -4.71330700e+02 1.11428639e+03 -2.46717280e+03 15 3.20589587e+03 -6.04553938e+02 2.00540581e+03 | 3.20589587e+03 -6.04553938e+02 2.00540581e+03 16 1.27443488e+03 -1.46887636e+03 -1.79064838e+03 | 1.27443488e+03 -1.46887636e+03 -1.79064838e+03 17 -4.00900006e+03 9.59143911e+02 2.25241537e+03 | -4.00900006e+03 9.59143911e+02 2.25241537e+03 18 -4.71330700e+02 1.11428639e+03 -2.46717280e+03 | -4.71330700e+02 1.11428639e+03 -2.46717280e+03 19 3.20589587e+03 -6.04553938e+02 2.00540581e+03 | 3.20589587e+03 -6.04553938e+02 2.00540581e+03 20 1.27443488e+03 -1.46887636e+03 -1.79064838e+03 | 1.27443488e+03 -1.46887636e+03 -1.79064838e+03 21 -4.00900006e+03 9.59143911e+02 2.25241537e+03 | -4.00900006e+03 9.59143911e+02 2.25241537e+03 22 -4.71330700e+02 1.11428639e+03 -2.46717280e+03 | -4.71330700e+02 1.11428639e+03 -2.46717280e+03 23 3.20589587e+03 -6.04553938e+02 2.00540581e+03 | 3.20589587e+03 -6.04553938e+02 2.00540581e+03 24 1.27443488e+03 -1.46887636e+03 -1.79064838e+03 | 1.27443488e+03 -1.46887636e+03 -1.79064838e+03 25 -4.00900006e+03 9.59143911e+02 2.25241537e+03 | -4.00900006e+03 9.59143911e+02 2.25241537e+03 26 -4.71330700e+02 1.11428639e+03 -2.46717280e+03 | -4.71330700e+02 1.11428639e+03 -2.46717280e+03 27 3.20589587e+03 -6.04553938e+02 2.00540581e+03 | 3.20589587e+03 -6.04553938e+02 2.00540581e+03 28 1.27443488e+03 -1.46887636e+03 -1.79064838e+03 | 1.27443488e+03 -1.46887636e+03 -1.79064838e+03 29 -4.00900006e+03 9.59143911e+02 2.25241537e+03 | -4.00900006e+03 9.59143911e+02 2.25241537e+03 30 -4.71330700e+02 1.11428639e+03 -2.46717280e+03 | -4.71330700e+02 1.11428639e+03 -2.46717280e+03 31 3.20589587e+03 -6.04553938e+02 2.00540581e+03 | 3.20589587e+03 -6.04553938e+02 2.00540581e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTF (Configuration in file "config-Mg-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)) = 106.76395392975738 2^p V(r_1,...,r_N) = 106.76395392975725 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 2.68589596e+03 -4.93668258e+02 -4.95930191e+03 | 2.68589596e+03 -4.93668258e+02 -4.95930191e+03 1 -1.19696479e+03 3.24036100e+03 -3.74749484e+03 | -1.19696479e+03 3.24036100e+03 -3.74749484e+03 2 -2.01224078e+03 1.12197446e+03 4.95991660e+03 | -2.01224078e+03 1.12197446e+03 4.95991660e+03 3 5.23309616e+02 -3.86866721e+03 3.74688016e+03 | 5.23309616e+02 -3.86866721e+03 3.74688016e+03 4 2.68589596e+03 -4.93668258e+02 -4.95930191e+03 | 2.68589596e+03 -4.93668258e+02 -4.95930191e+03 5 -1.19696479e+03 3.24036100e+03 -3.74749484e+03 | -1.19696479e+03 3.24036100e+03 -3.74749484e+03 6 -2.01224078e+03 1.12197446e+03 4.95991660e+03 | -2.01224078e+03 1.12197446e+03 4.95991660e+03 7 5.23309616e+02 -3.86866721e+03 3.74688016e+03 | 5.23309616e+02 -3.86866721e+03 3.74688016e+03 8 2.68589596e+03 -4.93668258e+02 -4.95930191e+03 | 2.68589596e+03 -4.93668258e+02 -4.95930191e+03 9 -1.19696479e+03 3.24036100e+03 -3.74749484e+03 | -1.19696479e+03 3.24036100e+03 -3.74749484e+03 10 -2.01224078e+03 1.12197446e+03 4.95991660e+03 | -2.01224078e+03 1.12197446e+03 4.95991660e+03 11 5.23309616e+02 -3.86866721e+03 3.74688016e+03 | 5.23309616e+02 -3.86866721e+03 3.74688016e+03 12 2.68589596e+03 -4.93668258e+02 -4.95930191e+03 | 2.68589596e+03 -4.93668258e+02 -4.95930191e+03 13 -1.19696479e+03 3.24036100e+03 -3.74749484e+03 | -1.19696479e+03 3.24036100e+03 -3.74749484e+03 14 -2.01224078e+03 1.12197446e+03 4.95991660e+03 | -2.01224078e+03 1.12197446e+03 4.95991660e+03 15 5.23309616e+02 -3.86866721e+03 3.74688016e+03 | 5.23309616e+02 -3.86866721e+03 3.74688016e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFT (Configuration in file "config-Mg-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)) = 126.85527545804571 2^p V(r_1,...,r_N) = 126.85527545804574 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 -3.91660237e+03 -4.65383442e+03 8.74003764e+02 | -3.91660237e+03 -4.65383442e+03 8.74003764e+02 1 4.36465621e+03 4.66324436e+03 1.17884788e+03 | 4.36465621e+03 4.66324436e+03 1.17884788e+03 2 4.11510408e+03 -4.87628393e+03 -1.46823349e+03 | 4.11510408e+03 -4.87628393e+03 -1.46823349e+03 3 -4.56315793e+03 4.86687400e+03 -5.84618160e+02 | -4.56315793e+03 4.86687400e+03 -5.84618160e+02 4 -3.91660237e+03 -4.65383442e+03 8.74003764e+02 | -3.91660237e+03 -4.65383442e+03 8.74003764e+02 5 4.36465621e+03 4.66324436e+03 1.17884788e+03 | 4.36465621e+03 4.66324436e+03 1.17884788e+03 6 4.11510408e+03 -4.87628393e+03 -1.46823349e+03 | 4.11510408e+03 -4.87628393e+03 -1.46823349e+03 7 -4.56315793e+03 4.86687400e+03 -5.84618160e+02 | -4.56315793e+03 4.86687400e+03 -5.84618160e+02 8 -3.91660237e+03 -4.65383442e+03 8.74003764e+02 | -3.91660237e+03 -4.65383442e+03 8.74003764e+02 9 4.36465621e+03 4.66324436e+03 1.17884788e+03 | 4.36465621e+03 4.66324436e+03 1.17884788e+03 10 4.11510408e+03 -4.87628393e+03 -1.46823349e+03 | 4.11510408e+03 -4.87628393e+03 -1.46823349e+03 11 -4.56315793e+03 4.86687400e+03 -5.84618160e+02 | -4.56315793e+03 4.86687400e+03 -5.84618160e+02 12 -3.91660237e+03 -4.65383442e+03 8.74003764e+02 | -3.91660237e+03 -4.65383442e+03 8.74003764e+02 13 4.36465621e+03 4.66324436e+03 1.17884788e+03 | 4.36465621e+03 4.66324436e+03 1.17884788e+03 14 4.11510408e+03 -4.87628393e+03 -1.46823349e+03 | 4.11510408e+03 -4.87628393e+03 -1.46823349e+03 15 -4.56315793e+03 4.86687400e+03 -5.84618160e+02 | -4.56315793e+03 4.86687400e+03 -5.84618160e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFF (Configuration in file "config-Mg-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)) = 29.910925149099082 2^p V(r_1,...,r_N) = 29.91092514909908 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 -1.99601844e+03 -2.62656697e+03 -1.02918524e+03 | -1.99601844e+03 -2.62656697e+03 -1.02918524e+03 1 2.24584996e+03 2.83053796e+03 -1.62325049e+03 | 2.24584996e+03 2.83053796e+03 -1.62325049e+03 2 1.49042649e+03 -2.24210652e+03 1.34090472e+03 | 1.49042649e+03 -2.24210652e+03 1.34090472e+03 3 -1.74025800e+03 2.03813554e+03 1.31153101e+03 | -1.74025800e+03 2.03813554e+03 1.31153101e+03 4 -1.99601844e+03 -2.62656697e+03 -1.02918524e+03 | -1.99601844e+03 -2.62656697e+03 -1.02918524e+03 5 2.24584996e+03 2.83053796e+03 -1.62325049e+03 | 2.24584996e+03 2.83053796e+03 -1.62325049e+03 6 1.49042649e+03 -2.24210652e+03 1.34090472e+03 | 1.49042649e+03 -2.24210652e+03 1.34090472e+03 7 -1.74025800e+03 2.03813554e+03 1.31153101e+03 | -1.74025800e+03 2.03813554e+03 1.31153101e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTT (Configuration in file "config-Mg-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)) = 117.39546041608145 2^p V(r_1,...,r_N) = 117.3954604160816 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 -4.91835200e+03 1.19101765e+03 3.16375523e+03 | -4.91835200e+03 1.19101765e+03 3.16375523e+03 1 4.52667060e+03 -3.73499321e+03 1.42856921e+03 | 4.52667060e+03 -3.73499321e+03 1.42856921e+03 2 4.53599061e+03 3.08510491e+03 -1.77721563e+03 | 4.53599061e+03 3.08510491e+03 -1.77721563e+03 3 -4.14430921e+03 -5.41129358e+02 -2.81510881e+03 | -4.14430921e+03 -5.41129358e+02 -2.81510881e+03 4 -4.91835200e+03 1.19101765e+03 3.16375523e+03 | -4.91835200e+03 1.19101765e+03 3.16375523e+03 5 4.52667060e+03 -3.73499321e+03 1.42856921e+03 | 4.52667060e+03 -3.73499321e+03 1.42856921e+03 6 4.53599061e+03 3.08510491e+03 -1.77721563e+03 | 4.53599061e+03 3.08510491e+03 -1.77721563e+03 7 -4.14430921e+03 -5.41129358e+02 -2.81510881e+03 | -4.14430921e+03 -5.41129358e+02 -2.81510881e+03 8 -4.91835200e+03 1.19101765e+03 3.16375523e+03 | -4.91835200e+03 1.19101765e+03 3.16375523e+03 9 4.52667060e+03 -3.73499321e+03 1.42856921e+03 | 4.52667060e+03 -3.73499321e+03 1.42856921e+03 10 4.53599061e+03 3.08510491e+03 -1.77721563e+03 | 4.53599061e+03 3.08510491e+03 -1.77721563e+03 11 -4.14430921e+03 -5.41129358e+02 -2.81510881e+03 | -4.14430921e+03 -5.41129358e+02 -2.81510881e+03 12 -4.91835200e+03 1.19101765e+03 3.16375523e+03 | -4.91835200e+03 1.19101765e+03 3.16375523e+03 13 4.52667060e+03 -3.73499321e+03 1.42856921e+03 | 4.52667060e+03 -3.73499321e+03 1.42856921e+03 14 4.53599061e+03 3.08510491e+03 -1.77721563e+03 | 4.53599061e+03 3.08510491e+03 -1.77721563e+03 15 -4.14430921e+03 -5.41129358e+02 -2.81510881e+03 | -4.14430921e+03 -5.41129358e+02 -2.81510881e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTF (Configuration in file "config-Mg-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)) = 55.52655527105135 2^p V(r_1,...,r_N) = 55.52655527105141 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 -4.53885203e+03 7.14552541e+02 -5.34009972e+03 | -4.53885203e+03 7.14552541e+02 -5.34009972e+03 1 5.25990742e+03 -1.34973520e+03 -4.99336740e+03 | 5.25990742e+03 -1.34973520e+03 -4.99336740e+03 2 4.33116432e+03 -6.30553199e+02 5.08557704e+03 | 4.33116432e+03 -6.30553199e+02 5.08557704e+03 3 -5.05221971e+03 1.26573586e+03 5.24789007e+03 | -5.05221971e+03 1.26573586e+03 5.24789007e+03 4 -4.53885203e+03 7.14552541e+02 -5.34009972e+03 | -4.53885203e+03 7.14552541e+02 -5.34009972e+03 5 5.25990742e+03 -1.34973520e+03 -4.99336740e+03 | 5.25990742e+03 -1.34973520e+03 -4.99336740e+03 6 4.33116432e+03 -6.30553199e+02 5.08557704e+03 | 4.33116432e+03 -6.30553199e+02 5.08557704e+03 7 -5.05221971e+03 1.26573586e+03 5.24789007e+03 | -5.05221971e+03 1.26573586e+03 5.24789007e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FFT (Configuration in file "config-Mg-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)) = 58.999318062687465 2^p V(r_1,...,r_N) = 58.99931806268751 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 -5.15525925e+03 -4.95124403e+03 8.09610938e+02 | -5.15525925e+03 -4.95124403e+03 8.09610938e+02 1 5.03608328e+03 5.23441957e+03 1.57407966e+03 | 5.03608328e+03 5.23441957e+03 1.57407966e+03 2 4.45660679e+03 -4.02968102e+03 -2.92585178e+02 | 4.45660679e+03 -4.02968102e+03 -2.92585178e+02 3 -4.33743082e+03 3.74650548e+03 -2.09110542e+03 | -4.33743082e+03 3.74650548e+03 -2.09110542e+03 4 -5.15525925e+03 -4.95124403e+03 8.09610938e+02 | -5.15525925e+03 -4.95124403e+03 8.09610938e+02 5 5.03608328e+03 5.23441957e+03 1.57407966e+03 | 5.03608328e+03 5.23441957e+03 1.57407966e+03 6 4.45660679e+03 -4.02968102e+03 -2.92585178e+02 | 4.45660679e+03 -4.02968102e+03 -2.92585178e+02 7 -4.33743082e+03 3.74650548e+03 -2.09110542e+03 | -4.33743082e+03 3.74650548e+03 -2.09110542e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTT (Configuration in file "config-Zn-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)) = 310.728663446526 2^p V(r_1,...,r_N) = 310.72866344652334 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 -2.26826526e+03 3.05041729e+03 1.33633683e+03 | -2.26826526e+03 3.05041729e+03 1.33633683e+03 1 9.51854224e+02 -2.53609731e+03 5.71447641e+02 | 9.51854224e+02 -2.53609731e+03 5.71447641e+02 2 7.61326554e+02 9.51452723e+02 7.47009276e+02 | 7.61326554e+02 9.51452723e+02 7.47009276e+02 3 5.55084486e+02 -1.46577270e+03 -2.65479375e+03 | 5.55084486e+02 -1.46577270e+03 -2.65479375e+03 4 -2.26826526e+03 3.05041729e+03 1.33633683e+03 | -2.26826526e+03 3.05041729e+03 1.33633683e+03 5 9.51854224e+02 -2.53609731e+03 5.71447641e+02 | 9.51854224e+02 -2.53609731e+03 5.71447641e+02 6 7.61326554e+02 9.51452723e+02 7.47009276e+02 | 7.61326554e+02 9.51452723e+02 7.47009276e+02 7 5.55084486e+02 -1.46577270e+03 -2.65479375e+03 | 5.55084486e+02 -1.46577270e+03 -2.65479375e+03 8 -2.26826526e+03 3.05041729e+03 1.33633683e+03 | -2.26826526e+03 3.05041729e+03 1.33633683e+03 9 9.51854224e+02 -2.53609731e+03 5.71447641e+02 | 9.51854224e+02 -2.53609731e+03 5.71447641e+02 10 7.61326554e+02 9.51452723e+02 7.47009276e+02 | 7.61326554e+02 9.51452723e+02 7.47009276e+02 11 5.55084486e+02 -1.46577270e+03 -2.65479375e+03 | 5.55084486e+02 -1.46577270e+03 -2.65479375e+03 12 -2.26826526e+03 3.05041729e+03 1.33633683e+03 | -2.26826526e+03 3.05041729e+03 1.33633683e+03 13 9.51854224e+02 -2.53609731e+03 5.71447641e+02 | 9.51854224e+02 -2.53609731e+03 5.71447641e+02 14 7.61326554e+02 9.51452723e+02 7.47009276e+02 | 7.61326554e+02 9.51452723e+02 7.47009276e+02 15 5.55084486e+02 -1.46577270e+03 -2.65479375e+03 | 5.55084486e+02 -1.46577270e+03 -2.65479375e+03 16 -2.26826526e+03 3.05041729e+03 1.33633683e+03 | -2.26826526e+03 3.05041729e+03 1.33633683e+03 17 9.51854224e+02 -2.53609731e+03 5.71447641e+02 | 9.51854224e+02 -2.53609731e+03 5.71447641e+02 18 7.61326554e+02 9.51452723e+02 7.47009276e+02 | 7.61326554e+02 9.51452723e+02 7.47009276e+02 19 5.55084486e+02 -1.46577270e+03 -2.65479375e+03 | 5.55084486e+02 -1.46577270e+03 -2.65479375e+03 20 -2.26826526e+03 3.05041729e+03 1.33633683e+03 | -2.26826526e+03 3.05041729e+03 1.33633683e+03 21 9.51854224e+02 -2.53609731e+03 5.71447641e+02 | 9.51854224e+02 -2.53609731e+03 5.71447641e+02 22 7.61326554e+02 9.51452723e+02 7.47009276e+02 | 7.61326554e+02 9.51452723e+02 7.47009276e+02 23 5.55084486e+02 -1.46577270e+03 -2.65479375e+03 | 5.55084486e+02 -1.46577270e+03 -2.65479375e+03 24 -2.26826526e+03 3.05041729e+03 1.33633683e+03 | -2.26826526e+03 3.05041729e+03 1.33633683e+03 25 9.51854224e+02 -2.53609731e+03 5.71447641e+02 | 9.51854224e+02 -2.53609731e+03 5.71447641e+02 26 7.61326554e+02 9.51452723e+02 7.47009276e+02 | 7.61326554e+02 9.51452723e+02 7.47009276e+02 27 5.55084486e+02 -1.46577270e+03 -2.65479375e+03 | 5.55084486e+02 -1.46577270e+03 -2.65479375e+03 28 -2.26826526e+03 3.05041729e+03 1.33633683e+03 | -2.26826526e+03 3.05041729e+03 1.33633683e+03 29 9.51854224e+02 -2.53609731e+03 5.71447641e+02 | 9.51854224e+02 -2.53609731e+03 5.71447641e+02 30 7.61326554e+02 9.51452723e+02 7.47009276e+02 | 7.61326554e+02 9.51452723e+02 7.47009276e+02 31 5.55084486e+02 -1.46577270e+03 -2.65479375e+03 | 5.55084486e+02 -1.46577270e+03 -2.65479375e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTF (Configuration in file "config-Zn-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)) = 132.2526321618555 2^p V(r_1,...,r_N) = 132.2526321618549 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 -7.99249900e+02 -1.31629517e+03 -2.11005137e+03 | -7.99249900e+02 -1.31629517e+03 -2.11005137e+03 1 -6.53386244e+02 1.97008498e+03 -2.39608816e+03 | -6.53386244e+02 1.97008498e+03 -2.39608816e+03 2 1.20128688e+03 -1.61507149e+03 2.39156745e+03 | 1.20128688e+03 -1.61507149e+03 2.39156745e+03 3 2.51349266e+02 9.61281674e+02 2.11457208e+03 | 2.51349266e+02 9.61281674e+02 2.11457208e+03 4 -7.99249900e+02 -1.31629517e+03 -2.11005137e+03 | -7.99249900e+02 -1.31629517e+03 -2.11005137e+03 5 -6.53386244e+02 1.97008498e+03 -2.39608816e+03 | -6.53386244e+02 1.97008498e+03 -2.39608816e+03 6 1.20128688e+03 -1.61507149e+03 2.39156745e+03 | 1.20128688e+03 -1.61507149e+03 2.39156745e+03 7 2.51349266e+02 9.61281674e+02 2.11457208e+03 | 2.51349266e+02 9.61281674e+02 2.11457208e+03 8 -7.99249900e+02 -1.31629517e+03 -2.11005137e+03 | -7.99249900e+02 -1.31629517e+03 -2.11005137e+03 9 -6.53386244e+02 1.97008498e+03 -2.39608816e+03 | -6.53386244e+02 1.97008498e+03 -2.39608816e+03 10 1.20128688e+03 -1.61507149e+03 2.39156745e+03 | 1.20128688e+03 -1.61507149e+03 2.39156745e+03 11 2.51349266e+02 9.61281674e+02 2.11457208e+03 | 2.51349266e+02 9.61281674e+02 2.11457208e+03 12 -7.99249900e+02 -1.31629517e+03 -2.11005137e+03 | -7.99249900e+02 -1.31629517e+03 -2.11005137e+03 13 -6.53386244e+02 1.97008498e+03 -2.39608816e+03 | -6.53386244e+02 1.97008498e+03 -2.39608816e+03 14 1.20128688e+03 -1.61507149e+03 2.39156745e+03 | 1.20128688e+03 -1.61507149e+03 2.39156745e+03 15 2.51349266e+02 9.61281674e+02 2.11457208e+03 | 2.51349266e+02 9.61281674e+02 2.11457208e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFT (Configuration in file "config-Zn-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)) = 162.69858416658184 2^p V(r_1,...,r_N) = 162.69858416658104 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 3.32754221e+03 -3.05769625e+03 2.13660447e+03 | 3.32754221e+03 -3.05769625e+03 2.13660447e+03 1 -3.45348924e+03 3.63883436e+03 1.13422209e+03 | -3.45348924e+03 3.63883436e+03 1.13422209e+03 2 -2.65912042e+03 -2.87771534e+03 -3.85059412e+03 | -2.65912042e+03 -2.87771534e+03 -3.85059412e+03 3 2.78506745e+03 2.29657723e+03 5.79767563e+02 | 2.78506745e+03 2.29657723e+03 5.79767563e+02 4 3.32754221e+03 -3.05769625e+03 2.13660447e+03 | 3.32754221e+03 -3.05769625e+03 2.13660447e+03 5 -3.45348924e+03 3.63883436e+03 1.13422209e+03 | -3.45348924e+03 3.63883436e+03 1.13422209e+03 6 -2.65912042e+03 -2.87771534e+03 -3.85059412e+03 | -2.65912042e+03 -2.87771534e+03 -3.85059412e+03 7 2.78506745e+03 2.29657723e+03 5.79767563e+02 | 2.78506745e+03 2.29657723e+03 5.79767563e+02 8 3.32754221e+03 -3.05769625e+03 2.13660447e+03 | 3.32754221e+03 -3.05769625e+03 2.13660447e+03 9 -3.45348924e+03 3.63883436e+03 1.13422209e+03 | -3.45348924e+03 3.63883436e+03 1.13422209e+03 10 -2.65912042e+03 -2.87771534e+03 -3.85059412e+03 | -2.65912042e+03 -2.87771534e+03 -3.85059412e+03 11 2.78506745e+03 2.29657723e+03 5.79767563e+02 | 2.78506745e+03 2.29657723e+03 5.79767563e+02 12 3.32754221e+03 -3.05769625e+03 2.13660447e+03 | 3.32754221e+03 -3.05769625e+03 2.13660447e+03 13 -3.45348924e+03 3.63883436e+03 1.13422209e+03 | -3.45348924e+03 3.63883436e+03 1.13422209e+03 14 -2.65912042e+03 -2.87771534e+03 -3.85059412e+03 | -2.65912042e+03 -2.87771534e+03 -3.85059412e+03 15 2.78506745e+03 2.29657723e+03 5.79767563e+02 | 2.78506745e+03 2.29657723e+03 5.79767563e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFF (Configuration in file "config-Zn-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)) = 71.11139864332989 2^p V(r_1,...,r_N) = 71.11139864332992 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 -3.58558805e+03 -1.75915893e+03 -2.52265427e+03 | -3.58558805e+03 -1.75915893e+03 -2.52265427e+03 1 2.28028012e+03 3.44553184e+03 -2.34308144e+03 | 2.28028012e+03 3.44553184e+03 -2.34308144e+03 2 2.66078787e+03 -2.95609791e+03 3.76976610e+03 | 2.66078787e+03 -2.95609791e+03 3.76976610e+03 3 -1.35547995e+03 1.26972499e+03 1.09596961e+03 | -1.35547995e+03 1.26972499e+03 1.09596961e+03 4 -3.58558805e+03 -1.75915893e+03 -2.52265427e+03 | -3.58558805e+03 -1.75915893e+03 -2.52265427e+03 5 2.28028012e+03 3.44553184e+03 -2.34308144e+03 | 2.28028012e+03 3.44553184e+03 -2.34308144e+03 6 2.66078787e+03 -2.95609791e+03 3.76976610e+03 | 2.66078787e+03 -2.95609791e+03 3.76976610e+03 7 -1.35547995e+03 1.26972499e+03 1.09596961e+03 | -1.35547995e+03 1.26972499e+03 1.09596961e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTT (Configuration in file "config-Zn-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)) = 119.27910577927707 2^p V(r_1,...,r_N) = 119.27910577927658 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 -4.71708508e+02 -1.31259587e+03 -4.29461316e+02 | -4.71708508e+02 -1.31259587e+03 -4.29461316e+02 1 8.83154474e+02 -1.52455675e+03 -2.62326665e+03 | 8.83154474e+02 -1.52455675e+03 -2.62326665e+03 2 6.95601110e+02 2.05225281e+03 2.03676398e+03 | 6.95601110e+02 2.05225281e+03 2.03676398e+03 3 -1.10704708e+03 7.84899806e+02 1.01596398e+03 | -1.10704708e+03 7.84899806e+02 1.01596398e+03 4 -4.71708508e+02 -1.31259587e+03 -4.29461316e+02 | -4.71708508e+02 -1.31259587e+03 -4.29461316e+02 5 8.83154474e+02 -1.52455675e+03 -2.62326665e+03 | 8.83154474e+02 -1.52455675e+03 -2.62326665e+03 6 6.95601110e+02 2.05225281e+03 2.03676398e+03 | 6.95601110e+02 2.05225281e+03 2.03676398e+03 7 -1.10704708e+03 7.84899806e+02 1.01596398e+03 | -1.10704708e+03 7.84899806e+02 1.01596398e+03 8 -4.71708508e+02 -1.31259587e+03 -4.29461316e+02 | -4.71708508e+02 -1.31259587e+03 -4.29461316e+02 9 8.83154474e+02 -1.52455675e+03 -2.62326665e+03 | 8.83154474e+02 -1.52455675e+03 -2.62326665e+03 10 6.95601110e+02 2.05225281e+03 2.03676398e+03 | 6.95601110e+02 2.05225281e+03 2.03676398e+03 11 -1.10704708e+03 7.84899806e+02 1.01596398e+03 | -1.10704708e+03 7.84899806e+02 1.01596398e+03 12 -4.71708508e+02 -1.31259587e+03 -4.29461316e+02 | -4.71708508e+02 -1.31259587e+03 -4.29461316e+02 13 8.83154474e+02 -1.52455675e+03 -2.62326665e+03 | 8.83154474e+02 -1.52455675e+03 -2.62326665e+03 14 6.95601110e+02 2.05225281e+03 2.03676398e+03 | 6.95601110e+02 2.05225281e+03 2.03676398e+03 15 -1.10704708e+03 7.84899806e+02 1.01596398e+03 | -1.10704708e+03 7.84899806e+02 1.01596398e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTF (Configuration in file "config-Zn-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)) = 53.005504303196446 2^p V(r_1,...,r_N) = 53.00550430319646 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 -1.60287117e+03 9.93611446e+02 -6.97256819e+02 | -1.60287117e+03 9.93611446e+02 -6.97256819e+02 1 1.48813568e+03 -1.25152749e+03 -5.38788067e+02 | 1.48813568e+03 -1.25152749e+03 -5.38788067e+02 2 1.36185543e+03 -4.46576862e+02 8.88845934e+02 | 1.36185543e+03 -4.46576862e+02 8.88845934e+02 3 -1.24711994e+03 7.04492909e+02 3.47198951e+02 | -1.24711994e+03 7.04492909e+02 3.47198951e+02 4 -1.60287117e+03 9.93611446e+02 -6.97256819e+02 | -1.60287117e+03 9.93611446e+02 -6.97256819e+02 5 1.48813568e+03 -1.25152749e+03 -5.38788067e+02 | 1.48813568e+03 -1.25152749e+03 -5.38788067e+02 6 1.36185543e+03 -4.46576862e+02 8.88845934e+02 | 1.36185543e+03 -4.46576862e+02 8.88845934e+02 7 -1.24711994e+03 7.04492909e+02 3.47198951e+02 | -1.24711994e+03 7.04492909e+02 3.47198951e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FFT (Configuration in file "config-Zn-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)) = 77.96943395817178 2^p V(r_1,...,r_N) = 77.96943395817183 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 -3.51326287e+03 -2.26569770e+03 -8.57241983e+02 | -3.51326287e+03 -2.26569770e+03 -8.57241983e+02 1 2.82008267e+03 3.25719240e+03 5.04986579e+02 | 2.82008267e+03 3.25719240e+03 5.04986579e+02 2 3.26150776e+03 -3.14642780e+03 1.02098028e+03 | 3.26150776e+03 -3.14642780e+03 1.02098028e+03 3 -2.56832757e+03 2.15493310e+03 -6.68724877e+02 | -2.56832757e+03 2.15493310e+03 -6.68724877e+02 4 -3.51326287e+03 -2.26569770e+03 -8.57241983e+02 | -3.51326287e+03 -2.26569770e+03 -8.57241983e+02 5 2.82008267e+03 3.25719240e+03 5.04986579e+02 | 2.82008267e+03 3.25719240e+03 5.04986579e+02 6 3.26150776e+03 -3.14642780e+03 1.02098028e+03 | 3.26150776e+03 -3.14642780e+03 1.02098028e+03 7 -2.56832757e+03 2.15493310e+03 -6.68724877e+02 | -2.56832757e+03 2.15493310e+03 -6.68724877e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Zn, PBC = TTT (Configuration in file "config-MgZn-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)) = 220.54604927385915 2^p V(r_1,...,r_N) = 220.54604927385793 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 -3.72264583e+03 -4.54149198e+03 -5.28334780e+03 | -3.72264583e+03 -4.54149198e+03 -5.28334780e+03 1 4.93989058e+03 3.72928037e+03 -5.68297393e+03 | 4.93989058e+03 3.72928037e+03 -5.68297393e+03 2 3.95387688e+03 -3.28102841e+03 7.89366860e+03 | 3.95387688e+03 -3.28102841e+03 7.89366860e+03 3 -5.17112163e+03 4.09324002e+03 3.07265312e+03 | -5.17112163e+03 4.09324002e+03 3.07265312e+03 4 -3.72264583e+03 -4.54149198e+03 -5.28334780e+03 | -3.72264583e+03 -4.54149198e+03 -5.28334780e+03 5 4.93989058e+03 3.72928037e+03 -5.68297393e+03 | 4.93989058e+03 3.72928037e+03 -5.68297393e+03 6 3.95387688e+03 -3.28102841e+03 7.89366860e+03 | 3.95387688e+03 -3.28102841e+03 7.89366860e+03 7 -5.17112163e+03 4.09324002e+03 3.07265312e+03 | -5.17112163e+03 4.09324002e+03 3.07265312e+03 8 -3.72264583e+03 -4.54149198e+03 -5.28334780e+03 | -3.72264583e+03 -4.54149198e+03 -5.28334780e+03 9 4.93989058e+03 3.72928037e+03 -5.68297393e+03 | 4.93989058e+03 3.72928037e+03 -5.68297393e+03 10 3.95387688e+03 -3.28102841e+03 7.89366860e+03 | 3.95387688e+03 -3.28102841e+03 7.89366860e+03 11 -5.17112163e+03 4.09324002e+03 3.07265312e+03 | -5.17112163e+03 4.09324002e+03 3.07265312e+03 12 -3.72264583e+03 -4.54149198e+03 -5.28334780e+03 | -3.72264583e+03 -4.54149198e+03 -5.28334780e+03 13 4.93989058e+03 3.72928037e+03 -5.68297393e+03 | 4.93989058e+03 3.72928037e+03 -5.68297393e+03 14 3.95387688e+03 -3.28102841e+03 7.89366860e+03 | 3.95387688e+03 -3.28102841e+03 7.89366860e+03 15 -5.17112163e+03 4.09324002e+03 3.07265312e+03 | -5.17112163e+03 4.09324002e+03 3.07265312e+03 16 -3.72264583e+03 -4.54149198e+03 -5.28334780e+03 | -3.72264583e+03 -4.54149198e+03 -5.28334780e+03 17 4.93989058e+03 3.72928037e+03 -5.68297393e+03 | 4.93989058e+03 3.72928037e+03 -5.68297393e+03 18 3.95387688e+03 -3.28102841e+03 7.89366860e+03 | 3.95387688e+03 -3.28102841e+03 7.89366860e+03 19 -5.17112163e+03 4.09324002e+03 3.07265312e+03 | -5.17112163e+03 4.09324002e+03 3.07265312e+03 20 -3.72264583e+03 -4.54149198e+03 -5.28334780e+03 | -3.72264583e+03 -4.54149198e+03 -5.28334780e+03 21 4.93989058e+03 3.72928037e+03 -5.68297393e+03 | 4.93989058e+03 3.72928037e+03 -5.68297393e+03 22 3.95387688e+03 -3.28102841e+03 7.89366860e+03 | 3.95387688e+03 -3.28102841e+03 7.89366860e+03 23 -5.17112163e+03 4.09324002e+03 3.07265312e+03 | -5.17112163e+03 4.09324002e+03 3.07265312e+03 24 -3.72264583e+03 -4.54149198e+03 -5.28334780e+03 | -3.72264583e+03 -4.54149198e+03 -5.28334780e+03 25 4.93989058e+03 3.72928037e+03 -5.68297393e+03 | 4.93989058e+03 3.72928037e+03 -5.68297393e+03 26 3.95387688e+03 -3.28102841e+03 7.89366860e+03 | 3.95387688e+03 -3.28102841e+03 7.89366860e+03 27 -5.17112163e+03 4.09324002e+03 3.07265312e+03 | -5.17112163e+03 4.09324002e+03 3.07265312e+03 28 -3.72264583e+03 -4.54149198e+03 -5.28334780e+03 | -3.72264583e+03 -4.54149198e+03 -5.28334780e+03 29 4.93989058e+03 3.72928037e+03 -5.68297393e+03 | 4.93989058e+03 3.72928037e+03 -5.68297393e+03 30 3.95387688e+03 -3.28102841e+03 7.89366860e+03 | 3.95387688e+03 -3.28102841e+03 7.89366860e+03 31 -5.17112163e+03 4.09324002e+03 3.07265312e+03 | -5.17112163e+03 4.09324002e+03 3.07265312e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Zn, PBC = TTF (Configuration in file "config-MgZn-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)) = 99.96262739416153 2^p V(r_1,...,r_N) = 99.96262739416125 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 2.30698033e+03 -3.24942792e+03 -7.43363887e+03 | 2.30698033e+03 -3.24942792e+03 -7.43363887e+03 1 -1.84832359e+03 4.15258677e+03 -6.60650684e+03 | -1.84832359e+03 4.15258677e+03 -6.60650684e+03 2 -2.08020803e+03 -2.72433946e+03 9.04361843e+03 | -2.08020803e+03 -2.72433946e+03 9.04361843e+03 3 1.62155129e+03 1.82118061e+03 4.99652727e+03 | 1.62155129e+03 1.82118061e+03 4.99652727e+03 4 2.30698033e+03 -3.24942792e+03 -7.43363887e+03 | 2.30698033e+03 -3.24942792e+03 -7.43363887e+03 5 -1.84832359e+03 4.15258677e+03 -6.60650684e+03 | -1.84832359e+03 4.15258677e+03 -6.60650684e+03 6 -2.08020803e+03 -2.72433946e+03 9.04361843e+03 | -2.08020803e+03 -2.72433946e+03 9.04361843e+03 7 1.62155129e+03 1.82118061e+03 4.99652727e+03 | 1.62155129e+03 1.82118061e+03 4.99652727e+03 8 2.30698033e+03 -3.24942792e+03 -7.43363887e+03 | 2.30698033e+03 -3.24942792e+03 -7.43363887e+03 9 -1.84832359e+03 4.15258677e+03 -6.60650684e+03 | -1.84832359e+03 4.15258677e+03 -6.60650684e+03 10 -2.08020803e+03 -2.72433946e+03 9.04361843e+03 | -2.08020803e+03 -2.72433946e+03 9.04361843e+03 11 1.62155129e+03 1.82118061e+03 4.99652727e+03 | 1.62155129e+03 1.82118061e+03 4.99652727e+03 12 2.30698033e+03 -3.24942792e+03 -7.43363887e+03 | 2.30698033e+03 -3.24942792e+03 -7.43363887e+03 13 -1.84832359e+03 4.15258677e+03 -6.60650684e+03 | -1.84832359e+03 4.15258677e+03 -6.60650684e+03 14 -2.08020803e+03 -2.72433946e+03 9.04361843e+03 | -2.08020803e+03 -2.72433946e+03 9.04361843e+03 15 1.62155129e+03 1.82118061e+03 4.99652727e+03 | 1.62155129e+03 1.82118061e+03 4.99652727e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Zn, PBC = TFT (Configuration in file "config-MgZn-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)) = 101.45123120992847 2^p V(r_1,...,r_N) = 101.45123120992818 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 -1.80109336e+03 -8.92927547e+03 -1.80504420e+02 | -1.80109336e+03 -8.92927547e+03 -1.80504420e+02 1 2.79337308e+03 7.58867278e+03 -2.29989174e+03 | 2.79337308e+03 7.58867278e+03 -2.29989174e+03 2 2.58818170e+03 -7.50203381e+03 1.60598330e+03 | 2.58818170e+03 -7.50203381e+03 1.60598330e+03 3 -3.58046142e+03 8.84263650e+03 8.74412860e+02 | -3.58046142e+03 8.84263650e+03 8.74412860e+02 4 -1.80109336e+03 -8.92927547e+03 -1.80504420e+02 | -1.80109336e+03 -8.92927547e+03 -1.80504420e+02 5 2.79337308e+03 7.58867278e+03 -2.29989174e+03 | 2.79337308e+03 7.58867278e+03 -2.29989174e+03 6 2.58818170e+03 -7.50203381e+03 1.60598330e+03 | 2.58818170e+03 -7.50203381e+03 1.60598330e+03 7 -3.58046142e+03 8.84263650e+03 8.74412860e+02 | -3.58046142e+03 8.84263650e+03 8.74412860e+02 8 -1.80109336e+03 -8.92927547e+03 -1.80504420e+02 | -1.80109336e+03 -8.92927547e+03 -1.80504420e+02 9 2.79337308e+03 7.58867278e+03 -2.29989174e+03 | 2.79337308e+03 7.58867278e+03 -2.29989174e+03 10 2.58818170e+03 -7.50203381e+03 1.60598330e+03 | 2.58818170e+03 -7.50203381e+03 1.60598330e+03 11 -3.58046142e+03 8.84263650e+03 8.74412860e+02 | -3.58046142e+03 8.84263650e+03 8.74412860e+02 12 -1.80109336e+03 -8.92927547e+03 -1.80504420e+02 | -1.80109336e+03 -8.92927547e+03 -1.80504420e+02 13 2.79337308e+03 7.58867278e+03 -2.29989174e+03 | 2.79337308e+03 7.58867278e+03 -2.29989174e+03 14 2.58818170e+03 -7.50203381e+03 1.60598330e+03 | 2.58818170e+03 -7.50203381e+03 1.60598330e+03 15 -3.58046142e+03 8.84263650e+03 8.74412860e+02 | -3.58046142e+03 8.84263650e+03 8.74412860e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Zn, PBC = TFF (Configuration in file "config-MgZn-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)) = 41.36072756078688 2^p V(r_1,...,r_N) = 41.36072756078689 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 4.13669467e+02 -5.96524121e+03 -5.64870420e+03 | 4.13669467e+02 -5.96524121e+03 -5.64870420e+03 1 -2.75833228e+03 3.84003252e+03 -4.89105943e+03 | -2.75833228e+03 3.84003252e+03 -4.89105943e+03 2 3.04461346e+03 -3.53184133e+03 5.79070168e+03 | 3.04461346e+03 -3.53184133e+03 5.79070168e+03 3 -6.99950656e+02 5.65705002e+03 4.74906194e+03 | -6.99950656e+02 5.65705002e+03 4.74906194e+03 4 4.13669467e+02 -5.96524121e+03 -5.64870420e+03 | 4.13669467e+02 -5.96524121e+03 -5.64870420e+03 5 -2.75833228e+03 3.84003252e+03 -4.89105943e+03 | -2.75833228e+03 3.84003252e+03 -4.89105943e+03 6 3.04461346e+03 -3.53184133e+03 5.79070168e+03 | 3.04461346e+03 -3.53184133e+03 5.79070168e+03 7 -6.99950656e+02 5.65705002e+03 4.74906194e+03 | -6.99950656e+02 5.65705002e+03 4.74906194e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Zn, PBC = FTT (Configuration in file "config-MgZn-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)) = 100.20215377491104 2^p V(r_1,...,r_N) = 100.20215377491097 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 -5.28832205e+03 -4.10392803e+03 -4.97658480e+02 | -5.28832205e+03 -4.10392803e+03 -4.97658480e+02 1 4.51049191e+03 4.33234948e+03 2.46431489e+03 | 4.51049191e+03 4.33234948e+03 2.46431489e+03 2 5.68758883e+03 -4.41034196e+03 -2.00884462e+03 | 5.68758883e+03 -4.41034196e+03 -2.00884462e+03 3 -4.90975869e+03 4.18192051e+03 4.21882127e+01 | -4.90975869e+03 4.18192051e+03 4.21882127e+01 4 -5.28832205e+03 -4.10392803e+03 -4.97658480e+02 | -5.28832205e+03 -4.10392803e+03 -4.97658480e+02 5 4.51049191e+03 4.33234948e+03 2.46431489e+03 | 4.51049191e+03 4.33234948e+03 2.46431489e+03 6 5.68758883e+03 -4.41034196e+03 -2.00884462e+03 | 5.68758883e+03 -4.41034196e+03 -2.00884462e+03 7 -4.90975869e+03 4.18192051e+03 4.21882127e+01 | -4.90975869e+03 4.18192051e+03 4.21882127e+01 8 -5.28832205e+03 -4.10392803e+03 -4.97658480e+02 | -5.28832205e+03 -4.10392803e+03 -4.97658480e+02 9 4.51049191e+03 4.33234948e+03 2.46431489e+03 | 4.51049191e+03 4.33234948e+03 2.46431489e+03 10 5.68758883e+03 -4.41034196e+03 -2.00884462e+03 | 5.68758883e+03 -4.41034196e+03 -2.00884462e+03 11 -4.90975869e+03 4.18192051e+03 4.21882127e+01 | -4.90975869e+03 4.18192051e+03 4.21882127e+01 12 -5.28832205e+03 -4.10392803e+03 -4.97658480e+02 | -5.28832205e+03 -4.10392803e+03 -4.97658480e+02 13 4.51049191e+03 4.33234948e+03 2.46431489e+03 | 4.51049191e+03 4.33234948e+03 2.46431489e+03 14 5.68758883e+03 -4.41034196e+03 -2.00884462e+03 | 5.68758883e+03 -4.41034196e+03 -2.00884462e+03 15 -4.90975869e+03 4.18192051e+03 4.21882127e+01 | -4.90975869e+03 4.18192051e+03 4.21882127e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Zn, PBC = FTF (Configuration in file "config-MgZn-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)) = 39.64129558965292 2^p V(r_1,...,r_N) = 39.64129558965293 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 -6.93568786e+03 1.52731405e+03 -4.71136113e+03 | -6.93568786e+03 1.52731405e+03 -4.71136113e+03 1 5.48813861e+03 -1.32727850e+03 -1.93955984e+03 | 5.48813861e+03 -1.32727850e+03 -1.93955984e+03 2 6.75147930e+03 -1.69312314e+03 3.67346212e+03 | 6.75147930e+03 -1.69312314e+03 3.67346212e+03 3 -5.30393006e+03 1.49308760e+03 2.97745885e+03 | -5.30393006e+03 1.49308760e+03 2.97745885e+03 4 -6.93568786e+03 1.52731405e+03 -4.71136113e+03 | -6.93568786e+03 1.52731405e+03 -4.71136113e+03 5 5.48813861e+03 -1.32727850e+03 -1.93955984e+03 | 5.48813861e+03 -1.32727850e+03 -1.93955984e+03 6 6.75147930e+03 -1.69312314e+03 3.67346212e+03 | 6.75147930e+03 -1.69312314e+03 3.67346212e+03 7 -5.30393006e+03 1.49308760e+03 2.97745885e+03 | -5.30393006e+03 1.49308760e+03 2.97745885e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Zn, PBC = FFT (Configuration in file "config-MgZn-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)) = 51.89872904207988 2^p V(r_1,...,r_N) = 51.898729042079886 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 -7.77877602e+03 -5.03547989e+03 -2.45589279e+03 | -7.77877602e+03 -5.03547989e+03 -2.45589279e+03 1 6.71539219e+03 6.42558408e+03 -2.45160054e+03 | 6.71539219e+03 6.42558408e+03 -2.45160054e+03 2 7.37169803e+03 -5.49220541e+03 1.91555199e+03 | 7.37169803e+03 -5.49220541e+03 1.91555199e+03 3 -6.30831420e+03 4.10210122e+03 2.99194135e+03 | -6.30831420e+03 4.10210122e+03 2.99194135e+03 4 -7.77877602e+03 -5.03547989e+03 -2.45589279e+03 | -7.77877602e+03 -5.03547989e+03 -2.45589279e+03 5 6.71539219e+03 6.42558408e+03 -2.45160054e+03 | 6.71539219e+03 6.42558408e+03 -2.45160054e+03 6 7.37169803e+03 -5.49220541e+03 1.91555199e+03 | 7.37169803e+03 -5.49220541e+03 1.91555199e+03 7 -6.30831420e+03 4.10210122e+03 2.99194135e+03 | -6.30831420e+03 4.10210122e+03 2.99194135e+03 ------------------------------------------------------------------------------------------------------------------------ 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.