!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_001 Supported species : Cu Mo random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-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)) = 12.689414775087304 2^p V(r_1,...,r_N) = 12.689414775087357 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 1.38667925e+01 -1.45951152e+01 2.41161800e+00 | 1.38667925e+01 -1.45951152e+01 2.41161800e+00 1 -1.87015099e+01 9.70518385e+00 -1.32896075e-01 | -1.87015099e+01 9.70518385e+00 -1.32896075e-01 2 -2.59831762e+00 1.73356494e+00 -5.72749240e+00 | -2.59831762e+00 1.73356494e+00 -5.72749240e+00 3 7.43303500e+00 3.15636644e+00 3.44877048e+00 | 7.43303500e+00 3.15636644e+00 3.44877048e+00 4 1.38667925e+01 -1.45951152e+01 2.41161800e+00 | 1.38667925e+01 -1.45951152e+01 2.41161800e+00 5 -1.87015099e+01 9.70518385e+00 -1.32896075e-01 | -1.87015099e+01 9.70518385e+00 -1.32896075e-01 6 -2.59831762e+00 1.73356494e+00 -5.72749240e+00 | -2.59831762e+00 1.73356494e+00 -5.72749240e+00 7 7.43303500e+00 3.15636644e+00 3.44877048e+00 | 7.43303500e+00 3.15636644e+00 3.44877048e+00 8 1.38667925e+01 -1.45951152e+01 2.41161800e+00 | 1.38667925e+01 -1.45951152e+01 2.41161800e+00 9 -1.87015099e+01 9.70518385e+00 -1.32896075e-01 | -1.87015099e+01 9.70518385e+00 -1.32896075e-01 10 -2.59831762e+00 1.73356494e+00 -5.72749240e+00 | -2.59831762e+00 1.73356494e+00 -5.72749240e+00 11 7.43303500e+00 3.15636644e+00 3.44877048e+00 | 7.43303500e+00 3.15636644e+00 3.44877048e+00 12 1.38667925e+01 -1.45951152e+01 2.41161800e+00 | 1.38667925e+01 -1.45951152e+01 2.41161800e+00 13 -1.87015099e+01 9.70518385e+00 -1.32896075e-01 | -1.87015099e+01 9.70518385e+00 -1.32896075e-01 14 -2.59831762e+00 1.73356494e+00 -5.72749240e+00 | -2.59831762e+00 1.73356494e+00 -5.72749240e+00 15 7.43303500e+00 3.15636644e+00 3.44877048e+00 | 7.43303500e+00 3.15636644e+00 3.44877048e+00 16 1.38667925e+01 -1.45951152e+01 2.41161800e+00 | 1.38667925e+01 -1.45951152e+01 2.41161800e+00 17 -1.87015099e+01 9.70518385e+00 -1.32896075e-01 | -1.87015099e+01 9.70518385e+00 -1.32896075e-01 18 -2.59831762e+00 1.73356494e+00 -5.72749240e+00 | -2.59831762e+00 1.73356494e+00 -5.72749240e+00 19 7.43303500e+00 3.15636644e+00 3.44877048e+00 | 7.43303500e+00 3.15636644e+00 3.44877048e+00 20 1.38667925e+01 -1.45951152e+01 2.41161800e+00 | 1.38667925e+01 -1.45951152e+01 2.41161800e+00 21 -1.87015099e+01 9.70518385e+00 -1.32896075e-01 | -1.87015099e+01 9.70518385e+00 -1.32896075e-01 22 -2.59831762e+00 1.73356494e+00 -5.72749240e+00 | -2.59831762e+00 1.73356494e+00 -5.72749240e+00 23 7.43303500e+00 3.15636644e+00 3.44877048e+00 | 7.43303500e+00 3.15636644e+00 3.44877048e+00 24 1.38667925e+01 -1.45951152e+01 2.41161800e+00 | 1.38667925e+01 -1.45951152e+01 2.41161800e+00 25 -1.87015099e+01 9.70518385e+00 -1.32896075e-01 | -1.87015099e+01 9.70518385e+00 -1.32896075e-01 26 -2.59831762e+00 1.73356494e+00 -5.72749240e+00 | -2.59831762e+00 1.73356494e+00 -5.72749240e+00 27 7.43303500e+00 3.15636644e+00 3.44877048e+00 | 7.43303500e+00 3.15636644e+00 3.44877048e+00 28 1.38667925e+01 -1.45951152e+01 2.41161800e+00 | 1.38667925e+01 -1.45951152e+01 2.41161800e+00 29 -1.87015099e+01 9.70518385e+00 -1.32896075e-01 | -1.87015099e+01 9.70518385e+00 -1.32896075e-01 30 -2.59831762e+00 1.73356494e+00 -5.72749240e+00 | -2.59831762e+00 1.73356494e+00 -5.72749240e+00 31 7.43303500e+00 3.15636644e+00 3.44877048e+00 | 7.43303500e+00 3.15636644e+00 3.44877048e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-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)) = -8.904943545304148 2^p V(r_1,...,r_N) = -8.90494354530416 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 -1.04916735e+01 -1.21615901e+01 -6.16091618e+00 | -1.04916735e+01 -1.21615901e+01 -6.16091618e+00 1 1.24801115e+01 1.46928723e+01 -1.37491140e+01 | 1.24801115e+01 1.46928723e+01 -1.37491140e+01 2 5.68844690e+00 -8.80949344e+00 1.10142259e+01 | 5.68844690e+00 -8.80949344e+00 1.10142259e+01 3 -7.67688493e+00 6.27821125e+00 8.89580433e+00 | -7.67688493e+00 6.27821125e+00 8.89580433e+00 4 -1.04916735e+01 -1.21615901e+01 -6.16091618e+00 | -1.04916735e+01 -1.21615901e+01 -6.16091618e+00 5 1.24801115e+01 1.46928723e+01 -1.37491140e+01 | 1.24801115e+01 1.46928723e+01 -1.37491140e+01 6 5.68844690e+00 -8.80949344e+00 1.10142259e+01 | 5.68844690e+00 -8.80949344e+00 1.10142259e+01 7 -7.67688493e+00 6.27821125e+00 8.89580433e+00 | -7.67688493e+00 6.27821125e+00 8.89580433e+00 8 -1.04916735e+01 -1.21615901e+01 -6.16091618e+00 | -1.04916735e+01 -1.21615901e+01 -6.16091618e+00 9 1.24801115e+01 1.46928723e+01 -1.37491140e+01 | 1.24801115e+01 1.46928723e+01 -1.37491140e+01 10 5.68844690e+00 -8.80949344e+00 1.10142259e+01 | 5.68844690e+00 -8.80949344e+00 1.10142259e+01 11 -7.67688493e+00 6.27821125e+00 8.89580433e+00 | -7.67688493e+00 6.27821125e+00 8.89580433e+00 12 -1.04916735e+01 -1.21615901e+01 -6.16091618e+00 | -1.04916735e+01 -1.21615901e+01 -6.16091618e+00 13 1.24801115e+01 1.46928723e+01 -1.37491140e+01 | 1.24801115e+01 1.46928723e+01 -1.37491140e+01 14 5.68844690e+00 -8.80949344e+00 1.10142259e+01 | 5.68844690e+00 -8.80949344e+00 1.10142259e+01 15 -7.67688493e+00 6.27821125e+00 8.89580433e+00 | -7.67688493e+00 6.27821125e+00 8.89580433e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-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)) = 15.935344740782062 2^p V(r_1,...,r_N) = 15.93534474078201 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 -1.73180007e+01 -1.27496140e+01 1.25925915e+01 | -1.73180007e+01 -1.27496140e+01 1.25925915e+01 1 1.73409804e+01 1.80358065e+01 1.57588184e+01 | 1.73409804e+01 1.80358065e+01 1.57588184e+01 2 1.78089416e+01 -2.21054170e+01 -1.67993255e+01 | 1.78089416e+01 -2.21054170e+01 -1.67993255e+01 3 -1.78319213e+01 1.68192244e+01 -1.15520843e+01 | -1.78319213e+01 1.68192244e+01 -1.15520843e+01 4 -1.73180007e+01 -1.27496140e+01 1.25925915e+01 | -1.73180007e+01 -1.27496140e+01 1.25925915e+01 5 1.73409804e+01 1.80358065e+01 1.57588184e+01 | 1.73409804e+01 1.80358065e+01 1.57588184e+01 6 1.78089416e+01 -2.21054170e+01 -1.67993255e+01 | 1.78089416e+01 -2.21054170e+01 -1.67993255e+01 7 -1.78319213e+01 1.68192244e+01 -1.15520843e+01 | -1.78319213e+01 1.68192244e+01 -1.15520843e+01 8 -1.73180007e+01 -1.27496140e+01 1.25925915e+01 | -1.73180007e+01 -1.27496140e+01 1.25925915e+01 9 1.73409804e+01 1.80358065e+01 1.57588184e+01 | 1.73409804e+01 1.80358065e+01 1.57588184e+01 10 1.78089416e+01 -2.21054170e+01 -1.67993255e+01 | 1.78089416e+01 -2.21054170e+01 -1.67993255e+01 11 -1.78319213e+01 1.68192244e+01 -1.15520843e+01 | -1.78319213e+01 1.68192244e+01 -1.15520843e+01 12 -1.73180007e+01 -1.27496140e+01 1.25925915e+01 | -1.73180007e+01 -1.27496140e+01 1.25925915e+01 13 1.73409804e+01 1.80358065e+01 1.57588184e+01 | 1.73409804e+01 1.80358065e+01 1.57588184e+01 14 1.78089416e+01 -2.21054170e+01 -1.67993255e+01 | 1.78089416e+01 -2.21054170e+01 -1.67993255e+01 15 -1.78319213e+01 1.68192244e+01 -1.15520843e+01 | -1.78319213e+01 1.68192244e+01 -1.15520843e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-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)) = -13.212166930261478 2^p V(r_1,...,r_N) = -13.212166930261477 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 -8.25704147e+00 -1.02546651e+01 -3.13555763e+00 | -8.25704147e+00 -1.02546651e+01 -3.13555763e+00 1 8.26447057e+00 1.00524239e+01 -2.78164302e+00 | 8.26447057e+00 1.00524239e+01 -2.78164302e+00 2 3.46788299e+00 -4.38168942e+00 2.86724147e+00 | 3.46788299e+00 -4.38168942e+00 2.86724147e+00 3 -3.47531209e+00 4.58393064e+00 3.04995918e+00 | -3.47531209e+00 4.58393064e+00 3.04995918e+00 4 -8.25704147e+00 -1.02546651e+01 -3.13555763e+00 | -8.25704147e+00 -1.02546651e+01 -3.13555763e+00 5 8.26447057e+00 1.00524239e+01 -2.78164302e+00 | 8.26447057e+00 1.00524239e+01 -2.78164302e+00 6 3.46788299e+00 -4.38168942e+00 2.86724147e+00 | 3.46788299e+00 -4.38168942e+00 2.86724147e+00 7 -3.47531209e+00 4.58393064e+00 3.04995918e+00 | -3.47531209e+00 4.58393064e+00 3.04995918e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-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)) = 18.743726724201455 2^p V(r_1,...,r_N) = 18.74372672420149 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 -1.20832425e+01 -2.15853192e+01 2.96672149e+01 | -1.20832425e+01 -2.15853192e+01 2.96672149e+01 1 1.00970806e+01 -1.40777689e+01 -8.89634961e-01 | 1.00970806e+01 -1.40777689e+01 -8.89634961e-01 2 1.23039311e+01 1.20801086e+01 -3.93297828e-01 | 1.23039311e+01 1.20801086e+01 -3.93297828e-01 3 -1.03177692e+01 2.35829794e+01 -2.83842821e+01 | -1.03177692e+01 2.35829794e+01 -2.83842821e+01 4 -1.20832425e+01 -2.15853192e+01 2.96672149e+01 | -1.20832425e+01 -2.15853192e+01 2.96672149e+01 5 1.00970806e+01 -1.40777689e+01 -8.89634961e-01 | 1.00970806e+01 -1.40777689e+01 -8.89634961e-01 6 1.23039311e+01 1.20801086e+01 -3.93297828e-01 | 1.23039311e+01 1.20801086e+01 -3.93297828e-01 7 -1.03177692e+01 2.35829794e+01 -2.83842821e+01 | -1.03177692e+01 2.35829794e+01 -2.83842821e+01 8 -1.20832425e+01 -2.15853192e+01 2.96672149e+01 | -1.20832425e+01 -2.15853192e+01 2.96672149e+01 9 1.00970806e+01 -1.40777689e+01 -8.89634961e-01 | 1.00970806e+01 -1.40777689e+01 -8.89634961e-01 10 1.23039311e+01 1.20801086e+01 -3.93297828e-01 | 1.23039311e+01 1.20801086e+01 -3.93297828e-01 11 -1.03177692e+01 2.35829794e+01 -2.83842821e+01 | -1.03177692e+01 2.35829794e+01 -2.83842821e+01 12 -1.20832425e+01 -2.15853192e+01 2.96672149e+01 | -1.20832425e+01 -2.15853192e+01 2.96672149e+01 13 1.00970806e+01 -1.40777689e+01 -8.89634961e-01 | 1.00970806e+01 -1.40777689e+01 -8.89634961e-01 14 1.23039311e+01 1.20801086e+01 -3.93297828e-01 | 1.23039311e+01 1.20801086e+01 -3.93297828e-01 15 -1.03177692e+01 2.35829794e+01 -2.83842821e+01 | -1.03177692e+01 2.35829794e+01 -2.83842821e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-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)) = 6.395769052777382 2^p V(r_1,...,r_N) = 6.395769052777384 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 -1.81964239e+01 2.49040205e+00 -1.80899025e+01 | -1.81964239e+01 2.49040205e+00 -1.80899025e+01 1 1.46357771e+01 -1.12358746e+01 -1.65665917e+01 | 1.46357771e+01 -1.12358746e+01 -1.65665917e+01 2 1.88749865e+01 6.47155492e+00 2.24252566e+01 | 1.88749865e+01 6.47155492e+00 2.24252566e+01 3 -1.53143397e+01 2.27391764e+00 1.22312377e+01 | -1.53143397e+01 2.27391764e+00 1.22312377e+01 4 -1.81964239e+01 2.49040205e+00 -1.80899025e+01 | -1.81964239e+01 2.49040205e+00 -1.80899025e+01 5 1.46357771e+01 -1.12358746e+01 -1.65665917e+01 | 1.46357771e+01 -1.12358746e+01 -1.65665917e+01 6 1.88749865e+01 6.47155492e+00 2.24252566e+01 | 1.88749865e+01 6.47155492e+00 2.24252566e+01 7 -1.53143397e+01 2.27391764e+00 1.22312377e+01 | -1.53143397e+01 2.27391764e+00 1.22312377e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-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)) = 24.397643667248385 2^p V(r_1,...,r_N) = 24.39764366724839 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 -1.88450599e+01 -2.33969484e+01 -1.25715263e+01 | -1.88450599e+01 -2.33969484e+01 -1.25715263e+01 1 1.81206471e+01 2.22811346e+01 -4.47199663e+00 | 1.81206471e+01 2.22811346e+01 -4.47199663e+00 2 3.68358481e+01 -2.79176055e+01 3.86489156e+00 | 3.68358481e+01 -2.79176055e+01 3.86489156e+00 3 -3.61114353e+01 2.90334194e+01 1.31786313e+01 | -3.61114353e+01 2.90334194e+01 1.31786313e+01 4 -1.88450599e+01 -2.33969484e+01 -1.25715263e+01 | -1.88450599e+01 -2.33969484e+01 -1.25715263e+01 5 1.81206471e+01 2.22811346e+01 -4.47199663e+00 | 1.81206471e+01 2.22811346e+01 -4.47199663e+00 6 3.68358481e+01 -2.79176055e+01 3.86489156e+00 | 3.68358481e+01 -2.79176055e+01 3.86489156e+00 7 -3.61114353e+01 2.90334194e+01 1.31786313e+01 | -3.61114353e+01 2.90334194e+01 1.31786313e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTT (Configuration in file "config-Mo-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)) = 1319.3020815659142 2^p V(r_1,...,r_N) = 1319.3020815659193 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 8.89738752e+01 -2.15249083e+02 2.98116124e+02 | 8.89738752e+01 -2.15249083e+02 2.98116124e+02 1 -6.51599639e+01 1.22540307e+02 -9.18239211e+01 | -6.51599639e+01 1.22540307e+02 -9.18239211e+01 2 -1.30507635e+02 -2.04841738e+02 1.61894604e+01 | -1.30507635e+02 -2.04841738e+02 1.61894604e+01 3 1.06693724e+02 2.97550514e+02 -2.22481663e+02 | 1.06693724e+02 2.97550514e+02 -2.22481663e+02 4 8.89738752e+01 -2.15249083e+02 2.98116124e+02 | 8.89738752e+01 -2.15249083e+02 2.98116124e+02 5 -6.51599639e+01 1.22540307e+02 -9.18239211e+01 | -6.51599639e+01 1.22540307e+02 -9.18239211e+01 6 -1.30507635e+02 -2.04841738e+02 1.61894604e+01 | -1.30507635e+02 -2.04841738e+02 1.61894604e+01 7 1.06693724e+02 2.97550514e+02 -2.22481663e+02 | 1.06693724e+02 2.97550514e+02 -2.22481663e+02 8 8.89738752e+01 -2.15249083e+02 2.98116124e+02 | 8.89738752e+01 -2.15249083e+02 2.98116124e+02 9 -6.51599639e+01 1.22540307e+02 -9.18239211e+01 | -6.51599639e+01 1.22540307e+02 -9.18239211e+01 10 -1.30507635e+02 -2.04841738e+02 1.61894604e+01 | -1.30507635e+02 -2.04841738e+02 1.61894604e+01 11 1.06693724e+02 2.97550514e+02 -2.22481663e+02 | 1.06693724e+02 2.97550514e+02 -2.22481663e+02 12 8.89738752e+01 -2.15249083e+02 2.98116124e+02 | 8.89738752e+01 -2.15249083e+02 2.98116124e+02 13 -6.51599639e+01 1.22540307e+02 -9.18239211e+01 | -6.51599639e+01 1.22540307e+02 -9.18239211e+01 14 -1.30507635e+02 -2.04841738e+02 1.61894604e+01 | -1.30507635e+02 -2.04841738e+02 1.61894604e+01 15 1.06693724e+02 2.97550514e+02 -2.22481663e+02 | 1.06693724e+02 2.97550514e+02 -2.22481663e+02 16 8.89738752e+01 -2.15249083e+02 2.98116124e+02 | 8.89738752e+01 -2.15249083e+02 2.98116124e+02 17 -6.51599639e+01 1.22540307e+02 -9.18239211e+01 | -6.51599639e+01 1.22540307e+02 -9.18239211e+01 18 -1.30507635e+02 -2.04841738e+02 1.61894604e+01 | -1.30507635e+02 -2.04841738e+02 1.61894604e+01 19 1.06693724e+02 2.97550514e+02 -2.22481663e+02 | 1.06693724e+02 2.97550514e+02 -2.22481663e+02 20 8.89738752e+01 -2.15249083e+02 2.98116124e+02 | 8.89738752e+01 -2.15249083e+02 2.98116124e+02 21 -6.51599639e+01 1.22540307e+02 -9.18239211e+01 | -6.51599639e+01 1.22540307e+02 -9.18239211e+01 22 -1.30507635e+02 -2.04841738e+02 1.61894604e+01 | -1.30507635e+02 -2.04841738e+02 1.61894604e+01 23 1.06693724e+02 2.97550514e+02 -2.22481663e+02 | 1.06693724e+02 2.97550514e+02 -2.22481663e+02 24 8.89738752e+01 -2.15249083e+02 2.98116124e+02 | 8.89738752e+01 -2.15249083e+02 2.98116124e+02 25 -6.51599639e+01 1.22540307e+02 -9.18239211e+01 | -6.51599639e+01 1.22540307e+02 -9.18239211e+01 26 -1.30507635e+02 -2.04841738e+02 1.61894604e+01 | -1.30507635e+02 -2.04841738e+02 1.61894604e+01 27 1.06693724e+02 2.97550514e+02 -2.22481663e+02 | 1.06693724e+02 2.97550514e+02 -2.22481663e+02 28 8.89738752e+01 -2.15249083e+02 2.98116124e+02 | 8.89738752e+01 -2.15249083e+02 2.98116124e+02 29 -6.51599639e+01 1.22540307e+02 -9.18239211e+01 | -6.51599639e+01 1.22540307e+02 -9.18239211e+01 30 -1.30507635e+02 -2.04841738e+02 1.61894604e+01 | -1.30507635e+02 -2.04841738e+02 1.61894604e+01 31 1.06693724e+02 2.97550514e+02 -2.22481663e+02 | 1.06693724e+02 2.97550514e+02 -2.22481663e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTF (Configuration in file "config-Mo-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)) = 714.6606699694189 2^p V(r_1,...,r_N) = 714.6606699694189 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 -2.00480003e+01 -1.79227044e+01 -1.42815960e+02 | -2.00480003e+01 -1.79227044e+01 -1.42815960e+02 1 -9.29880836e+01 2.81604022e+01 -2.15791103e+02 | -9.29880836e+01 2.81604022e+01 -2.15791103e+02 2 3.02588252e+01 -3.91407369e+01 1.66435029e+02 | 3.02588252e+01 -3.91407369e+01 1.66435029e+02 3 8.27772587e+01 2.89030390e+01 1.92172033e+02 | 8.27772587e+01 2.89030390e+01 1.92172033e+02 4 -2.00480003e+01 -1.79227044e+01 -1.42815960e+02 | -2.00480003e+01 -1.79227044e+01 -1.42815960e+02 5 -9.29880836e+01 2.81604022e+01 -2.15791103e+02 | -9.29880836e+01 2.81604022e+01 -2.15791103e+02 6 3.02588252e+01 -3.91407369e+01 1.66435029e+02 | 3.02588252e+01 -3.91407369e+01 1.66435029e+02 7 8.27772587e+01 2.89030390e+01 1.92172033e+02 | 8.27772587e+01 2.89030390e+01 1.92172033e+02 8 -2.00480003e+01 -1.79227044e+01 -1.42815960e+02 | -2.00480003e+01 -1.79227044e+01 -1.42815960e+02 9 -9.29880836e+01 2.81604022e+01 -2.15791103e+02 | -9.29880836e+01 2.81604022e+01 -2.15791103e+02 10 3.02588252e+01 -3.91407369e+01 1.66435029e+02 | 3.02588252e+01 -3.91407369e+01 1.66435029e+02 11 8.27772587e+01 2.89030390e+01 1.92172033e+02 | 8.27772587e+01 2.89030390e+01 1.92172033e+02 12 -2.00480003e+01 -1.79227044e+01 -1.42815960e+02 | -2.00480003e+01 -1.79227044e+01 -1.42815960e+02 13 -9.29880836e+01 2.81604022e+01 -2.15791103e+02 | -9.29880836e+01 2.81604022e+01 -2.15791103e+02 14 3.02588252e+01 -3.91407369e+01 1.66435029e+02 | 3.02588252e+01 -3.91407369e+01 1.66435029e+02 15 8.27772587e+01 2.89030390e+01 1.92172033e+02 | 8.27772587e+01 2.89030390e+01 1.92172033e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFT (Configuration in file "config-Mo-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)) = 951.2256181932657 2^p V(r_1,...,r_N) = 951.2256181932645 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 -9.52756898e+01 -1.75877384e+02 -1.13723454e+02 | -9.52756898e+01 -1.75877384e+02 -1.13723454e+02 1 6.12835550e+01 1.76021178e+02 -9.17370042e+01 | 6.12835550e+01 1.76021178e+02 -9.17370042e+01 2 1.01400703e+02 -1.84954190e+02 7.93010428e+01 | 1.01400703e+02 -1.84954190e+02 7.93010428e+01 3 -6.74085678e+01 1.84810396e+02 1.26159415e+02 | -6.74085678e+01 1.84810396e+02 1.26159415e+02 4 -9.52756898e+01 -1.75877384e+02 -1.13723454e+02 | -9.52756898e+01 -1.75877384e+02 -1.13723454e+02 5 6.12835550e+01 1.76021178e+02 -9.17370042e+01 | 6.12835550e+01 1.76021178e+02 -9.17370042e+01 6 1.01400703e+02 -1.84954190e+02 7.93010428e+01 | 1.01400703e+02 -1.84954190e+02 7.93010428e+01 7 -6.74085678e+01 1.84810396e+02 1.26159415e+02 | -6.74085678e+01 1.84810396e+02 1.26159415e+02 8 -9.52756898e+01 -1.75877384e+02 -1.13723454e+02 | -9.52756898e+01 -1.75877384e+02 -1.13723454e+02 9 6.12835550e+01 1.76021178e+02 -9.17370042e+01 | 6.12835550e+01 1.76021178e+02 -9.17370042e+01 10 1.01400703e+02 -1.84954190e+02 7.93010428e+01 | 1.01400703e+02 -1.84954190e+02 7.93010428e+01 11 -6.74085678e+01 1.84810396e+02 1.26159415e+02 | -6.74085678e+01 1.84810396e+02 1.26159415e+02 12 -9.52756898e+01 -1.75877384e+02 -1.13723454e+02 | -9.52756898e+01 -1.75877384e+02 -1.13723454e+02 13 6.12835550e+01 1.76021178e+02 -9.17370042e+01 | 6.12835550e+01 1.76021178e+02 -9.17370042e+01 14 1.01400703e+02 -1.84954190e+02 7.93010428e+01 | 1.01400703e+02 -1.84954190e+02 7.93010428e+01 15 -6.74085678e+01 1.84810396e+02 1.26159415e+02 | -6.74085678e+01 1.84810396e+02 1.26159415e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFF (Configuration in file "config-Mo-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)) = 310.6907098282241 2^p V(r_1,...,r_N) = 310.6907098282243 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 -1.12899291e+02 -1.26413978e+02 -1.49502626e+02 | -1.12899291e+02 -1.26413978e+02 -1.49502626e+02 1 8.42002884e+01 1.77980607e+02 -1.13158370e+02 | 8.42002884e+01 1.77980607e+02 -1.13158370e+02 2 5.14355195e+01 -1.31645206e+02 1.73967423e+02 | 5.14355195e+01 -1.31645206e+02 1.73967423e+02 3 -2.27365170e+01 8.00785775e+01 8.86935724e+01 | -2.27365170e+01 8.00785775e+01 8.86935724e+01 4 -1.12899291e+02 -1.26413978e+02 -1.49502626e+02 | -1.12899291e+02 -1.26413978e+02 -1.49502626e+02 5 8.42002884e+01 1.77980607e+02 -1.13158370e+02 | 8.42002884e+01 1.77980607e+02 -1.13158370e+02 6 5.14355195e+01 -1.31645206e+02 1.73967423e+02 | 5.14355195e+01 -1.31645206e+02 1.73967423e+02 7 -2.27365170e+01 8.00785775e+01 8.86935724e+01 | -2.27365170e+01 8.00785775e+01 8.86935724e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTT (Configuration in file "config-Mo-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)) = 354.0966977653311 2^p V(r_1,...,r_N) = 354.0966977653311 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 -6.95967230e+01 -4.39632391e+01 -1.81908591e+01 | -6.95967230e+01 -4.39632391e+01 -1.81908591e+01 1 6.49755272e+01 -9.65110801e+01 -1.23939849e+02 | 6.49755272e+01 -9.65110801e+01 -1.23939849e+02 2 9.94681687e+01 1.20181811e+02 1.06843695e+02 | 9.94681687e+01 1.20181811e+02 1.06843695e+02 3 -9.48469730e+01 2.02925084e+01 3.52870128e+01 | -9.48469730e+01 2.02925084e+01 3.52870128e+01 4 -6.95967230e+01 -4.39632391e+01 -1.81908591e+01 | -6.95967230e+01 -4.39632391e+01 -1.81908591e+01 5 6.49755272e+01 -9.65110801e+01 -1.23939849e+02 | 6.49755272e+01 -9.65110801e+01 -1.23939849e+02 6 9.94681687e+01 1.20181811e+02 1.06843695e+02 | 9.94681687e+01 1.20181811e+02 1.06843695e+02 7 -9.48469730e+01 2.02925084e+01 3.52870128e+01 | -9.48469730e+01 2.02925084e+01 3.52870128e+01 8 -6.95967230e+01 -4.39632391e+01 -1.81908591e+01 | -6.95967230e+01 -4.39632391e+01 -1.81908591e+01 9 6.49755272e+01 -9.65110801e+01 -1.23939849e+02 | 6.49755272e+01 -9.65110801e+01 -1.23939849e+02 10 9.94681687e+01 1.20181811e+02 1.06843695e+02 | 9.94681687e+01 1.20181811e+02 1.06843695e+02 11 -9.48469730e+01 2.02925084e+01 3.52870128e+01 | -9.48469730e+01 2.02925084e+01 3.52870128e+01 12 -6.95967230e+01 -4.39632391e+01 -1.81908591e+01 | -6.95967230e+01 -4.39632391e+01 -1.81908591e+01 13 6.49755272e+01 -9.65110801e+01 -1.23939849e+02 | 6.49755272e+01 -9.65110801e+01 -1.23939849e+02 14 9.94681687e+01 1.20181811e+02 1.06843695e+02 | 9.94681687e+01 1.20181811e+02 1.06843695e+02 15 -9.48469730e+01 2.02925084e+01 3.52870128e+01 | -9.48469730e+01 2.02925084e+01 3.52870128e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTF (Configuration in file "config-Mo-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)) = 197.07550030896306 2^p V(r_1,...,r_N) = 197.07550030896311 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 -1.12885505e+02 6.33780425e+01 -8.38114708e+01 | -1.12885505e+02 6.33780425e+01 -8.38114708e+01 1 9.96582759e+01 -5.63295847e+01 -6.92073168e+01 | 9.96582759e+01 -5.63295847e+01 -6.92073168e+01 2 8.24823030e+01 1.00911267e+01 6.55466384e+01 | 8.24823030e+01 1.00911267e+01 6.55466384e+01 3 -6.92550735e+01 -1.71395845e+01 8.74721491e+01 | -6.92550735e+01 -1.71395845e+01 8.74721491e+01 4 -1.12885505e+02 6.33780425e+01 -8.38114708e+01 | -1.12885505e+02 6.33780425e+01 -8.38114708e+01 5 9.96582759e+01 -5.63295847e+01 -6.92073168e+01 | 9.96582759e+01 -5.63295847e+01 -6.92073168e+01 6 8.24823030e+01 1.00911267e+01 6.55466384e+01 | 8.24823030e+01 1.00911267e+01 6.55466384e+01 7 -6.92550735e+01 -1.71395845e+01 8.74721491e+01 | -6.92550735e+01 -1.71395845e+01 8.74721491e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FFT (Configuration in file "config-Mo-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)) = 382.459079357958 2^p V(r_1,...,r_N) = 382.45907935795805 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 -1.77958055e+02 -1.45782620e+02 -2.57600694e+01 | -1.77958055e+02 -1.45782620e+02 -2.57600694e+01 1 1.28197170e+02 1.45058856e+02 -7.66759679e+01 | 1.28197170e+02 1.45058856e+02 -7.66759679e+01 2 1.54177514e+02 -1.20925163e+02 8.18255416e+01 | 1.54177514e+02 -1.20925163e+02 8.18255416e+01 3 -1.04416629e+02 1.21648927e+02 2.06104957e+01 | -1.04416629e+02 1.21648927e+02 2.06104957e+01 4 -1.77958055e+02 -1.45782620e+02 -2.57600694e+01 | -1.77958055e+02 -1.45782620e+02 -2.57600694e+01 5 1.28197170e+02 1.45058856e+02 -7.66759679e+01 | 1.28197170e+02 1.45058856e+02 -7.66759679e+01 6 1.54177514e+02 -1.20925163e+02 8.18255416e+01 | 1.54177514e+02 -1.20925163e+02 8.18255416e+01 7 -1.04416629e+02 1.21648927e+02 2.06104957e+01 | -1.04416629e+02 1.21648927e+02 2.06104957e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Mo, PBC = TTT (Configuration in file "config-CuMo-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)) = 993.3913044586828 2^p V(r_1,...,r_N) = 993.3913044586837 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 1.05754921e+02 3.72067959e+00 -5.41696982e+01 | 1.05754921e+02 3.72067959e+00 -5.41696982e+01 1 8.70491137e+01 -1.31719667e+01 8.23079873e+01 | 8.70491137e+01 -1.31719667e+01 8.23079873e+01 2 -9.60424802e+01 5.23275915e+00 1.33477065e+02 | -9.60424802e+01 5.23275915e+00 1.33477065e+02 3 -9.67615542e+01 4.21852796e+00 -1.61615354e+02 | -9.67615542e+01 4.21852796e+00 -1.61615354e+02 4 1.05754921e+02 3.72067959e+00 -5.41696982e+01 | 1.05754921e+02 3.72067959e+00 -5.41696982e+01 5 8.70491137e+01 -1.31719667e+01 8.23079873e+01 | 8.70491137e+01 -1.31719667e+01 8.23079873e+01 6 -9.60424802e+01 5.23275915e+00 1.33477065e+02 | -9.60424802e+01 5.23275915e+00 1.33477065e+02 7 -9.67615542e+01 4.21852796e+00 -1.61615354e+02 | -9.67615542e+01 4.21852796e+00 -1.61615354e+02 8 1.05754921e+02 3.72067959e+00 -5.41696982e+01 | 1.05754921e+02 3.72067959e+00 -5.41696982e+01 9 8.70491137e+01 -1.31719667e+01 8.23079873e+01 | 8.70491137e+01 -1.31719667e+01 8.23079873e+01 10 -9.60424802e+01 5.23275915e+00 1.33477065e+02 | -9.60424802e+01 5.23275915e+00 1.33477065e+02 11 -9.67615542e+01 4.21852796e+00 -1.61615354e+02 | -9.67615542e+01 4.21852796e+00 -1.61615354e+02 12 1.05754921e+02 3.72067959e+00 -5.41696982e+01 | 1.05754921e+02 3.72067959e+00 -5.41696982e+01 13 8.70491137e+01 -1.31719667e+01 8.23079873e+01 | 8.70491137e+01 -1.31719667e+01 8.23079873e+01 14 -9.60424802e+01 5.23275915e+00 1.33477065e+02 | -9.60424802e+01 5.23275915e+00 1.33477065e+02 15 -9.67615542e+01 4.21852796e+00 -1.61615354e+02 | -9.67615542e+01 4.21852796e+00 -1.61615354e+02 16 1.05754921e+02 3.72067959e+00 -5.41696982e+01 | 1.05754921e+02 3.72067959e+00 -5.41696982e+01 17 8.70491137e+01 -1.31719667e+01 8.23079873e+01 | 8.70491137e+01 -1.31719667e+01 8.23079873e+01 18 -9.60424802e+01 5.23275915e+00 1.33477065e+02 | -9.60424802e+01 5.23275915e+00 1.33477065e+02 19 -9.67615542e+01 4.21852796e+00 -1.61615354e+02 | -9.67615542e+01 4.21852796e+00 -1.61615354e+02 20 1.05754921e+02 3.72067959e+00 -5.41696982e+01 | 1.05754921e+02 3.72067959e+00 -5.41696982e+01 21 8.70491137e+01 -1.31719667e+01 8.23079873e+01 | 8.70491137e+01 -1.31719667e+01 8.23079873e+01 22 -9.60424802e+01 5.23275915e+00 1.33477065e+02 | -9.60424802e+01 5.23275915e+00 1.33477065e+02 23 -9.67615542e+01 4.21852796e+00 -1.61615354e+02 | -9.67615542e+01 4.21852796e+00 -1.61615354e+02 24 1.05754921e+02 3.72067959e+00 -5.41696982e+01 | 1.05754921e+02 3.72067959e+00 -5.41696982e+01 25 8.70491137e+01 -1.31719667e+01 8.23079873e+01 | 8.70491137e+01 -1.31719667e+01 8.23079873e+01 26 -9.60424802e+01 5.23275915e+00 1.33477065e+02 | -9.60424802e+01 5.23275915e+00 1.33477065e+02 27 -9.67615542e+01 4.21852796e+00 -1.61615354e+02 | -9.67615542e+01 4.21852796e+00 -1.61615354e+02 28 1.05754921e+02 3.72067959e+00 -5.41696982e+01 | 1.05754921e+02 3.72067959e+00 -5.41696982e+01 29 8.70491137e+01 -1.31719667e+01 8.23079873e+01 | 8.70491137e+01 -1.31719667e+01 8.23079873e+01 30 -9.60424802e+01 5.23275915e+00 1.33477065e+02 | -9.60424802e+01 5.23275915e+00 1.33477065e+02 31 -9.67615542e+01 4.21852796e+00 -1.61615354e+02 | -9.67615542e+01 4.21852796e+00 -1.61615354e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Mo, PBC = TTF (Configuration in file "config-CuMo-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)) = 433.02583353835416 2^p V(r_1,...,r_N) = 433.0258335383544 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 -3.46679412e+00 2.73632462e+01 -9.97282744e+01 | -3.46679412e+00 2.73632462e+01 -9.97282744e+01 1 5.72343072e+00 -9.03627576e+01 -1.07257489e+02 | 5.72343072e+00 -9.03627576e+01 -1.07257489e+02 2 4.40161282e+01 1.17814466e+02 1.43320918e+02 | 4.40161282e+01 1.17814466e+02 1.43320918e+02 3 -4.62727648e+01 -5.48149545e+01 6.36648456e+01 | -4.62727648e+01 -5.48149545e+01 6.36648456e+01 4 -3.46679412e+00 2.73632462e+01 -9.97282744e+01 | -3.46679412e+00 2.73632462e+01 -9.97282744e+01 5 5.72343072e+00 -9.03627576e+01 -1.07257489e+02 | 5.72343072e+00 -9.03627576e+01 -1.07257489e+02 6 4.40161282e+01 1.17814466e+02 1.43320918e+02 | 4.40161282e+01 1.17814466e+02 1.43320918e+02 7 -4.62727648e+01 -5.48149545e+01 6.36648456e+01 | -4.62727648e+01 -5.48149545e+01 6.36648456e+01 8 -3.46679412e+00 2.73632462e+01 -9.97282744e+01 | -3.46679412e+00 2.73632462e+01 -9.97282744e+01 9 5.72343072e+00 -9.03627576e+01 -1.07257489e+02 | 5.72343072e+00 -9.03627576e+01 -1.07257489e+02 10 4.40161282e+01 1.17814466e+02 1.43320918e+02 | 4.40161282e+01 1.17814466e+02 1.43320918e+02 11 -4.62727648e+01 -5.48149545e+01 6.36648456e+01 | -4.62727648e+01 -5.48149545e+01 6.36648456e+01 12 -3.46679412e+00 2.73632462e+01 -9.97282744e+01 | -3.46679412e+00 2.73632462e+01 -9.97282744e+01 13 5.72343072e+00 -9.03627576e+01 -1.07257489e+02 | 5.72343072e+00 -9.03627576e+01 -1.07257489e+02 14 4.40161282e+01 1.17814466e+02 1.43320918e+02 | 4.40161282e+01 1.17814466e+02 1.43320918e+02 15 -4.62727648e+01 -5.48149545e+01 6.36648456e+01 | -4.62727648e+01 -5.48149545e+01 6.36648456e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Mo, PBC = TFT (Configuration in file "config-CuMo-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)) = 312.1993081553079 2^p V(r_1,...,r_N) = 312.1993081553077 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 -2.49131120e-01 -4.76131448e+01 7.11150700e+00 | -2.49131120e-01 -4.76131448e+01 7.11150700e+00 1 1.94805314e+01 6.21753144e+01 -4.56740822e+01 | 1.94805314e+01 6.21753144e+01 -4.56740822e+01 2 4.87327728e+01 -1.43664437e+02 2.03654176e+01 | 4.87327728e+01 -1.43664437e+02 2.03654176e+01 3 -6.79641731e+01 1.29102268e+02 1.81971576e+01 | -6.79641731e+01 1.29102268e+02 1.81971576e+01 4 -2.49131120e-01 -4.76131448e+01 7.11150700e+00 | -2.49131120e-01 -4.76131448e+01 7.11150700e+00 5 1.94805314e+01 6.21753144e+01 -4.56740822e+01 | 1.94805314e+01 6.21753144e+01 -4.56740822e+01 6 4.87327728e+01 -1.43664437e+02 2.03654176e+01 | 4.87327728e+01 -1.43664437e+02 2.03654176e+01 7 -6.79641731e+01 1.29102268e+02 1.81971576e+01 | -6.79641731e+01 1.29102268e+02 1.81971576e+01 8 -2.49131120e-01 -4.76131448e+01 7.11150700e+00 | -2.49131120e-01 -4.76131448e+01 7.11150700e+00 9 1.94805314e+01 6.21753144e+01 -4.56740822e+01 | 1.94805314e+01 6.21753144e+01 -4.56740822e+01 10 4.87327728e+01 -1.43664437e+02 2.03654176e+01 | 4.87327728e+01 -1.43664437e+02 2.03654176e+01 11 -6.79641731e+01 1.29102268e+02 1.81971576e+01 | -6.79641731e+01 1.29102268e+02 1.81971576e+01 12 -2.49131120e-01 -4.76131448e+01 7.11150700e+00 | -2.49131120e-01 -4.76131448e+01 7.11150700e+00 13 1.94805314e+01 6.21753144e+01 -4.56740822e+01 | 1.94805314e+01 6.21753144e+01 -4.56740822e+01 14 4.87327728e+01 -1.43664437e+02 2.03654176e+01 | 4.87327728e+01 -1.43664437e+02 2.03654176e+01 15 -6.79641731e+01 1.29102268e+02 1.81971576e+01 | -6.79641731e+01 1.29102268e+02 1.81971576e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Mo, PBC = TFF (Configuration in file "config-CuMo-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)) = 265.06465050253473 2^p V(r_1,...,r_N) = 265.0646505025348 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 -6.68817046e+01 -9.61851372e+01 -7.45453977e+01 | -6.68817046e+01 -9.61851372e+01 -7.45453977e+01 1 6.05281191e+01 1.12648043e+02 -1.38334311e+02 | 6.05281191e+01 1.12648043e+02 -1.38334311e+02 2 7.04838727e+01 -1.10926783e+02 1.15020268e+02 | 7.04838727e+01 -1.10926783e+02 1.15020268e+02 3 -6.41302872e+01 9.44638779e+01 9.78594403e+01 | -6.41302872e+01 9.44638779e+01 9.78594403e+01 4 -6.68817046e+01 -9.61851372e+01 -7.45453977e+01 | -6.68817046e+01 -9.61851372e+01 -7.45453977e+01 5 6.05281191e+01 1.12648043e+02 -1.38334311e+02 | 6.05281191e+01 1.12648043e+02 -1.38334311e+02 6 7.04838727e+01 -1.10926783e+02 1.15020268e+02 | 7.04838727e+01 -1.10926783e+02 1.15020268e+02 7 -6.41302872e+01 9.44638779e+01 9.78594403e+01 | -6.41302872e+01 9.44638779e+01 9.78594403e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Mo, PBC = FTT (Configuration in file "config-CuMo-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)) = 678.8022934058234 2^p V(r_1,...,r_N) = 678.8022934058238 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 -8.96275367e+01 -9.02900168e+00 -2.94791987e+01 | -8.96275367e+01 -9.02900168e+00 -2.94791987e+01 1 1.08946542e+02 -4.88640204e+01 1.18155883e+02 | 1.08946542e+02 -4.88640204e+01 1.18155883e+02 2 1.41274445e+02 1.15225547e+02 -4.63918237e+01 | 1.41274445e+02 1.15225547e+02 -4.63918237e+01 3 -1.60593451e+02 -5.73325252e+01 -4.22848608e+01 | -1.60593451e+02 -5.73325252e+01 -4.22848608e+01 4 -8.96275367e+01 -9.02900168e+00 -2.94791987e+01 | -8.96275367e+01 -9.02900168e+00 -2.94791987e+01 5 1.08946542e+02 -4.88640204e+01 1.18155883e+02 | 1.08946542e+02 -4.88640204e+01 1.18155883e+02 6 1.41274445e+02 1.15225547e+02 -4.63918237e+01 | 1.41274445e+02 1.15225547e+02 -4.63918237e+01 7 -1.60593451e+02 -5.73325252e+01 -4.22848608e+01 | -1.60593451e+02 -5.73325252e+01 -4.22848608e+01 8 -8.96275367e+01 -9.02900168e+00 -2.94791987e+01 | -8.96275367e+01 -9.02900168e+00 -2.94791987e+01 9 1.08946542e+02 -4.88640204e+01 1.18155883e+02 | 1.08946542e+02 -4.88640204e+01 1.18155883e+02 10 1.41274445e+02 1.15225547e+02 -4.63918237e+01 | 1.41274445e+02 1.15225547e+02 -4.63918237e+01 11 -1.60593451e+02 -5.73325252e+01 -4.22848608e+01 | -1.60593451e+02 -5.73325252e+01 -4.22848608e+01 12 -8.96275367e+01 -9.02900168e+00 -2.94791987e+01 | -8.96275367e+01 -9.02900168e+00 -2.94791987e+01 13 1.08946542e+02 -4.88640204e+01 1.18155883e+02 | 1.08946542e+02 -4.88640204e+01 1.18155883e+02 14 1.41274445e+02 1.15225547e+02 -4.63918237e+01 | 1.41274445e+02 1.15225547e+02 -4.63918237e+01 15 -1.60593451e+02 -5.73325252e+01 -4.22848608e+01 | -1.60593451e+02 -5.73325252e+01 -4.22848608e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Mo, PBC = FTF (Configuration in file "config-CuMo-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)) = 75.13166668684403 2^p V(r_1,...,r_N) = 75.13166668684403 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 -3.89337379e+01 1.24526413e+00 -4.65341903e+01 | -3.89337379e+01 1.24526413e+00 -4.65341903e+01 1 3.65265819e+01 2.97381453e+01 -6.68620518e+01 | 3.65265819e+01 2.97381453e+01 -6.68620518e+01 2 4.72016835e+01 -2.35253360e+01 7.03433760e+01 | 4.72016835e+01 -2.35253360e+01 7.03433760e+01 3 -4.47945275e+01 -7.45807345e+00 4.30528660e+01 | -4.47945275e+01 -7.45807345e+00 4.30528660e+01 4 -3.89337379e+01 1.24526413e+00 -4.65341903e+01 | -3.89337379e+01 1.24526413e+00 -4.65341903e+01 5 3.65265819e+01 2.97381453e+01 -6.68620518e+01 | 3.65265819e+01 2.97381453e+01 -6.68620518e+01 6 4.72016835e+01 -2.35253360e+01 7.03433760e+01 | 4.72016835e+01 -2.35253360e+01 7.03433760e+01 7 -4.47945275e+01 -7.45807345e+00 4.30528660e+01 | -4.47945275e+01 -7.45807345e+00 4.30528660e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Mo, PBC = FFT (Configuration in file "config-CuMo-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)) = 353.9940599722516 2^p V(r_1,...,r_N) = 353.99405997225153 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 -9.50734441e+01 -8.18485123e+01 -7.43451114e+01 | -9.50734441e+01 -8.18485123e+01 -7.43451114e+01 1 8.90890824e+01 1.24693358e+02 -5.99538687e+01 | 8.90890824e+01 1.24693358e+02 -5.99538687e+01 2 1.64223438e+02 -1.89503834e+02 6.47837458e+01 | 1.64223438e+02 -1.89503834e+02 6.47837458e+01 3 -1.58239077e+02 1.46658988e+02 6.95152344e+01 | -1.58239077e+02 1.46658988e+02 6.95152344e+01 4 -9.50734441e+01 -8.18485123e+01 -7.43451114e+01 | -9.50734441e+01 -8.18485123e+01 -7.43451114e+01 5 8.90890824e+01 1.24693358e+02 -5.99538687e+01 | 8.90890824e+01 1.24693358e+02 -5.99538687e+01 6 1.64223438e+02 -1.89503834e+02 6.47837458e+01 | 1.64223438e+02 -1.89503834e+02 6.47837458e+01 7 -1.58239077e+02 1.46658988e+02 6.95152344e+01 | -1.58239077e+02 1.46658988e+02 6.95152344e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.