!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimLee_2008_CuZr__MO_407917731909_000 Supported species : Cu Zr 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)) = 12.68941481664278 2^p V(r_1,...,r_N) = 12.689414816642927 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 1.38667919e+01 -1.45951146e+01 2.41161849e+00 | 1.38667919e+01 -1.45951146e+01 2.41161849e+00 1 -1.87015092e+01 9.70518337e+00 -1.32896383e-01 | -1.87015092e+01 9.70518337e+00 -1.32896383e-01 2 -2.59831822e+00 1.73356414e+00 -5.72749296e+00 | -2.59831822e+00 1.73356414e+00 -5.72749296e+00 3 7.43303548e+00 3.15636706e+00 3.44877085e+00 | 7.43303548e+00 3.15636706e+00 3.44877085e+00 4 1.38667919e+01 -1.45951146e+01 2.41161849e+00 | 1.38667919e+01 -1.45951146e+01 2.41161849e+00 5 -1.87015092e+01 9.70518337e+00 -1.32896383e-01 | -1.87015092e+01 9.70518337e+00 -1.32896383e-01 6 -2.59831822e+00 1.73356414e+00 -5.72749296e+00 | -2.59831822e+00 1.73356414e+00 -5.72749296e+00 7 7.43303548e+00 3.15636706e+00 3.44877085e+00 | 7.43303548e+00 3.15636706e+00 3.44877085e+00 8 1.38667919e+01 -1.45951146e+01 2.41161849e+00 | 1.38667919e+01 -1.45951146e+01 2.41161849e+00 9 -1.87015092e+01 9.70518337e+00 -1.32896383e-01 | -1.87015092e+01 9.70518337e+00 -1.32896383e-01 10 -2.59831822e+00 1.73356414e+00 -5.72749296e+00 | -2.59831822e+00 1.73356414e+00 -5.72749296e+00 11 7.43303548e+00 3.15636706e+00 3.44877085e+00 | 7.43303548e+00 3.15636706e+00 3.44877085e+00 12 1.38667919e+01 -1.45951146e+01 2.41161849e+00 | 1.38667919e+01 -1.45951146e+01 2.41161849e+00 13 -1.87015092e+01 9.70518337e+00 -1.32896383e-01 | -1.87015092e+01 9.70518337e+00 -1.32896383e-01 14 -2.59831822e+00 1.73356414e+00 -5.72749296e+00 | -2.59831822e+00 1.73356414e+00 -5.72749296e+00 15 7.43303548e+00 3.15636706e+00 3.44877085e+00 | 7.43303548e+00 3.15636706e+00 3.44877085e+00 16 1.38667919e+01 -1.45951146e+01 2.41161849e+00 | 1.38667919e+01 -1.45951146e+01 2.41161849e+00 17 -1.87015092e+01 9.70518337e+00 -1.32896383e-01 | -1.87015092e+01 9.70518337e+00 -1.32896383e-01 18 -2.59831822e+00 1.73356414e+00 -5.72749296e+00 | -2.59831822e+00 1.73356414e+00 -5.72749296e+00 19 7.43303548e+00 3.15636706e+00 3.44877085e+00 | 7.43303548e+00 3.15636706e+00 3.44877085e+00 20 1.38667919e+01 -1.45951146e+01 2.41161849e+00 | 1.38667919e+01 -1.45951146e+01 2.41161849e+00 21 -1.87015092e+01 9.70518337e+00 -1.32896383e-01 | -1.87015092e+01 9.70518337e+00 -1.32896383e-01 22 -2.59831822e+00 1.73356414e+00 -5.72749296e+00 | -2.59831822e+00 1.73356414e+00 -5.72749296e+00 23 7.43303548e+00 3.15636706e+00 3.44877085e+00 | 7.43303548e+00 3.15636706e+00 3.44877085e+00 24 1.38667919e+01 -1.45951146e+01 2.41161849e+00 | 1.38667919e+01 -1.45951146e+01 2.41161849e+00 25 -1.87015092e+01 9.70518337e+00 -1.32896383e-01 | -1.87015092e+01 9.70518337e+00 -1.32896383e-01 26 -2.59831822e+00 1.73356414e+00 -5.72749296e+00 | -2.59831822e+00 1.73356414e+00 -5.72749296e+00 27 7.43303548e+00 3.15636706e+00 3.44877085e+00 | 7.43303548e+00 3.15636706e+00 3.44877085e+00 28 1.38667919e+01 -1.45951146e+01 2.41161849e+00 | 1.38667919e+01 -1.45951146e+01 2.41161849e+00 29 -1.87015092e+01 9.70518337e+00 -1.32896383e-01 | -1.87015092e+01 9.70518337e+00 -1.32896383e-01 30 -2.59831822e+00 1.73356414e+00 -5.72749296e+00 | -2.59831822e+00 1.73356414e+00 -5.72749296e+00 31 7.43303548e+00 3.15636706e+00 3.44877085e+00 | 7.43303548e+00 3.15636706e+00 3.44877085e+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)) = -8.904943537738365 2^p V(r_1,...,r_N) = -8.90494353773838 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 -1.04916739e+01 -1.21615903e+01 -6.16091664e+00 | -1.04916739e+01 -1.21615903e+01 -6.16091664e+00 1 1.24801119e+01 1.46928726e+01 -1.37491134e+01 | 1.24801119e+01 1.46928726e+01 -1.37491134e+01 2 5.68844692e+00 -8.80949382e+00 1.10142258e+01 | 5.68844692e+00 -8.80949382e+00 1.10142258e+01 3 -7.67688485e+00 6.27821159e+00 8.89580427e+00 | -7.67688485e+00 6.27821159e+00 8.89580427e+00 4 -1.04916739e+01 -1.21615903e+01 -6.16091664e+00 | -1.04916739e+01 -1.21615903e+01 -6.16091664e+00 5 1.24801119e+01 1.46928726e+01 -1.37491134e+01 | 1.24801119e+01 1.46928726e+01 -1.37491134e+01 6 5.68844692e+00 -8.80949382e+00 1.10142258e+01 | 5.68844692e+00 -8.80949382e+00 1.10142258e+01 7 -7.67688485e+00 6.27821159e+00 8.89580427e+00 | -7.67688485e+00 6.27821159e+00 8.89580427e+00 8 -1.04916739e+01 -1.21615903e+01 -6.16091664e+00 | -1.04916739e+01 -1.21615903e+01 -6.16091664e+00 9 1.24801119e+01 1.46928726e+01 -1.37491134e+01 | 1.24801119e+01 1.46928726e+01 -1.37491134e+01 10 5.68844692e+00 -8.80949382e+00 1.10142258e+01 | 5.68844692e+00 -8.80949382e+00 1.10142258e+01 11 -7.67688485e+00 6.27821159e+00 8.89580427e+00 | -7.67688485e+00 6.27821159e+00 8.89580427e+00 12 -1.04916739e+01 -1.21615903e+01 -6.16091664e+00 | -1.04916739e+01 -1.21615903e+01 -6.16091664e+00 13 1.24801119e+01 1.46928726e+01 -1.37491134e+01 | 1.24801119e+01 1.46928726e+01 -1.37491134e+01 14 5.68844692e+00 -8.80949382e+00 1.10142258e+01 | 5.68844692e+00 -8.80949382e+00 1.10142258e+01 15 -7.67688485e+00 6.27821159e+00 8.89580427e+00 | -7.67688485e+00 6.27821159e+00 8.89580427e+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)) = 15.93534476449378 2^p V(r_1,...,r_N) = 15.93534476449372 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 -1.73180000e+01 -1.27496135e+01 1.25925906e+01 | -1.73180000e+01 -1.27496135e+01 1.25925906e+01 1 1.73409789e+01 1.80358055e+01 1.57588166e+01 | 1.73409789e+01 1.80358055e+01 1.57588166e+01 2 1.78089422e+01 -2.21054172e+01 -1.67993238e+01 | 1.78089422e+01 -2.21054172e+01 -1.67993238e+01 3 -1.78319211e+01 1.68192252e+01 -1.15520834e+01 | -1.78319211e+01 1.68192252e+01 -1.15520834e+01 4 -1.73180000e+01 -1.27496135e+01 1.25925906e+01 | -1.73180000e+01 -1.27496135e+01 1.25925906e+01 5 1.73409789e+01 1.80358055e+01 1.57588166e+01 | 1.73409789e+01 1.80358055e+01 1.57588166e+01 6 1.78089422e+01 -2.21054172e+01 -1.67993238e+01 | 1.78089422e+01 -2.21054172e+01 -1.67993238e+01 7 -1.78319211e+01 1.68192252e+01 -1.15520834e+01 | -1.78319211e+01 1.68192252e+01 -1.15520834e+01 8 -1.73180000e+01 -1.27496135e+01 1.25925906e+01 | -1.73180000e+01 -1.27496135e+01 1.25925906e+01 9 1.73409789e+01 1.80358055e+01 1.57588166e+01 | 1.73409789e+01 1.80358055e+01 1.57588166e+01 10 1.78089422e+01 -2.21054172e+01 -1.67993238e+01 | 1.78089422e+01 -2.21054172e+01 -1.67993238e+01 11 -1.78319211e+01 1.68192252e+01 -1.15520834e+01 | -1.78319211e+01 1.68192252e+01 -1.15520834e+01 12 -1.73180000e+01 -1.27496135e+01 1.25925906e+01 | -1.73180000e+01 -1.27496135e+01 1.25925906e+01 13 1.73409789e+01 1.80358055e+01 1.57588166e+01 | 1.73409789e+01 1.80358055e+01 1.57588166e+01 14 1.78089422e+01 -2.21054172e+01 -1.67993238e+01 | 1.78089422e+01 -2.21054172e+01 -1.67993238e+01 15 -1.78319211e+01 1.68192252e+01 -1.15520834e+01 | -1.78319211e+01 1.68192252e+01 -1.15520834e+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)) = -13.21216692523699 2^p V(r_1,...,r_N) = -13.212166925236989 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 -8.25704083e+00 -1.02546642e+01 -3.13555750e+00 | -8.25704083e+00 -1.02546642e+01 -3.13555750e+00 1 8.26447021e+00 1.00524232e+01 -2.78164353e+00 | 8.26447021e+00 1.00524232e+01 -2.78164353e+00 2 3.46788255e+00 -4.38168909e+00 2.86724160e+00 | 3.46788255e+00 -4.38168909e+00 2.86724160e+00 3 -3.47531193e+00 4.58393015e+00 3.04995943e+00 | -3.47531193e+00 4.58393015e+00 3.04995943e+00 4 -8.25704083e+00 -1.02546642e+01 -3.13555750e+00 | -8.25704083e+00 -1.02546642e+01 -3.13555750e+00 5 8.26447021e+00 1.00524232e+01 -2.78164353e+00 | 8.26447021e+00 1.00524232e+01 -2.78164353e+00 6 3.46788255e+00 -4.38168909e+00 2.86724160e+00 | 3.46788255e+00 -4.38168909e+00 2.86724160e+00 7 -3.47531193e+00 4.58393015e+00 3.04995943e+00 | -3.47531193e+00 4.58393015e+00 3.04995943e+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)) = 18.74372673731212 2^p V(r_1,...,r_N) = 18.743726737312127 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 -1.20832428e+01 -2.15853182e+01 2.96672133e+01 | -1.20832428e+01 -2.15853182e+01 2.96672133e+01 1 1.00970814e+01 -1.40777683e+01 -8.89635416e-01 | 1.00970814e+01 -1.40777683e+01 -8.89635416e-01 2 1.23039307e+01 1.20801080e+01 -3.93297326e-01 | 1.23039307e+01 1.20801080e+01 -3.93297326e-01 3 -1.03177693e+01 2.35829785e+01 -2.83842805e+01 | -1.03177693e+01 2.35829785e+01 -2.83842805e+01 4 -1.20832428e+01 -2.15853182e+01 2.96672133e+01 | -1.20832428e+01 -2.15853182e+01 2.96672133e+01 5 1.00970814e+01 -1.40777683e+01 -8.89635416e-01 | 1.00970814e+01 -1.40777683e+01 -8.89635416e-01 6 1.23039307e+01 1.20801080e+01 -3.93297326e-01 | 1.23039307e+01 1.20801080e+01 -3.93297326e-01 7 -1.03177693e+01 2.35829785e+01 -2.83842805e+01 | -1.03177693e+01 2.35829785e+01 -2.83842805e+01 8 -1.20832428e+01 -2.15853182e+01 2.96672133e+01 | -1.20832428e+01 -2.15853182e+01 2.96672133e+01 9 1.00970814e+01 -1.40777683e+01 -8.89635416e-01 | 1.00970814e+01 -1.40777683e+01 -8.89635416e-01 10 1.23039307e+01 1.20801080e+01 -3.93297326e-01 | 1.23039307e+01 1.20801080e+01 -3.93297326e-01 11 -1.03177693e+01 2.35829785e+01 -2.83842805e+01 | -1.03177693e+01 2.35829785e+01 -2.83842805e+01 12 -1.20832428e+01 -2.15853182e+01 2.96672133e+01 | -1.20832428e+01 -2.15853182e+01 2.96672133e+01 13 1.00970814e+01 -1.40777683e+01 -8.89635416e-01 | 1.00970814e+01 -1.40777683e+01 -8.89635416e-01 14 1.23039307e+01 1.20801080e+01 -3.93297326e-01 | 1.23039307e+01 1.20801080e+01 -3.93297326e-01 15 -1.03177693e+01 2.35829785e+01 -2.83842805e+01 | -1.03177693e+01 2.35829785e+01 -2.83842805e+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)) = 6.395769057471971 2^p V(r_1,...,r_N) = 6.395769057471978 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 -1.81964246e+01 2.49040218e+00 -1.80899026e+01 | -1.81964246e+01 2.49040218e+00 -1.80899026e+01 1 1.46357777e+01 -1.12358755e+01 -1.65665928e+01 | 1.46357777e+01 -1.12358755e+01 -1.65665928e+01 2 1.88749872e+01 6.47155499e+00 2.24252577e+01 | 1.88749872e+01 6.47155499e+00 2.24252577e+01 3 -1.53143404e+01 2.27391831e+00 1.22312377e+01 | -1.53143404e+01 2.27391831e+00 1.22312377e+01 4 -1.81964246e+01 2.49040218e+00 -1.80899026e+01 | -1.81964246e+01 2.49040218e+00 -1.80899026e+01 5 1.46357777e+01 -1.12358755e+01 -1.65665928e+01 | 1.46357777e+01 -1.12358755e+01 -1.65665928e+01 6 1.88749872e+01 6.47155499e+00 2.24252577e+01 | 1.88749872e+01 6.47155499e+00 2.24252577e+01 7 -1.53143404e+01 2.27391831e+00 1.22312377e+01 | -1.53143404e+01 2.27391831e+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)) = 24.397643679087267 2^p V(r_1,...,r_N) = 24.397643679087288 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 -1.88450590e+01 -2.33969474e+01 -1.25715248e+01 | -1.88450590e+01 -2.33969474e+01 -1.25715248e+01 1 1.81206470e+01 2.22811332e+01 -4.47199589e+00 | 1.81206470e+01 2.22811332e+01 -4.47199589e+00 2 3.68358486e+01 -2.79176055e+01 3.86488947e+00 | 3.68358486e+01 -2.79176055e+01 3.86488947e+00 3 -3.61114366e+01 2.90334197e+01 1.31786312e+01 | -3.61114366e+01 2.90334197e+01 1.31786312e+01 4 -1.88450590e+01 -2.33969474e+01 -1.25715248e+01 | -1.88450590e+01 -2.33969474e+01 -1.25715248e+01 5 1.81206470e+01 2.22811332e+01 -4.47199589e+00 | 1.81206470e+01 2.22811332e+01 -4.47199589e+00 6 3.68358486e+01 -2.79176055e+01 3.86488947e+00 | 3.68358486e+01 -2.79176055e+01 3.86488947e+00 7 -3.61114366e+01 2.90334197e+01 1.31786312e+01 | -3.61114366e+01 2.90334197e+01 1.31786312e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTT (Configuration in file "config-Zr-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)) = 521.866179512006 2^p V(r_1,...,r_N) = 521.8661795120057 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 4.86328242e-01 -1.53753530e+01 1.69345240e+01 | 4.86328242e-01 -1.53753530e+01 1.69345240e+01 1 4.18976775e+00 7.44411208e+00 -5.63367659e+00 | 4.18976775e+00 7.44411208e+00 -5.63367659e+00 2 -4.42944432e+00 -9.59432330e+00 -3.92290097e+00 | -4.42944432e+00 -9.59432330e+00 -3.92290097e+00 3 -2.46651671e-01 1.75255642e+01 -7.37794643e+00 | -2.46651671e-01 1.75255642e+01 -7.37794643e+00 4 4.86328242e-01 -1.53753530e+01 1.69345240e+01 | 4.86328242e-01 -1.53753530e+01 1.69345240e+01 5 4.18976775e+00 7.44411208e+00 -5.63367659e+00 | 4.18976775e+00 7.44411208e+00 -5.63367659e+00 6 -4.42944432e+00 -9.59432330e+00 -3.92290097e+00 | -4.42944432e+00 -9.59432330e+00 -3.92290097e+00 7 -2.46651671e-01 1.75255642e+01 -7.37794643e+00 | -2.46651671e-01 1.75255642e+01 -7.37794643e+00 8 4.86328242e-01 -1.53753530e+01 1.69345240e+01 | 4.86328242e-01 -1.53753530e+01 1.69345240e+01 9 4.18976775e+00 7.44411208e+00 -5.63367659e+00 | 4.18976775e+00 7.44411208e+00 -5.63367659e+00 10 -4.42944432e+00 -9.59432330e+00 -3.92290097e+00 | -4.42944432e+00 -9.59432330e+00 -3.92290097e+00 11 -2.46651671e-01 1.75255642e+01 -7.37794643e+00 | -2.46651671e-01 1.75255642e+01 -7.37794643e+00 12 4.86328242e-01 -1.53753530e+01 1.69345240e+01 | 4.86328242e-01 -1.53753530e+01 1.69345240e+01 13 4.18976775e+00 7.44411208e+00 -5.63367659e+00 | 4.18976775e+00 7.44411208e+00 -5.63367659e+00 14 -4.42944432e+00 -9.59432330e+00 -3.92290097e+00 | -4.42944432e+00 -9.59432330e+00 -3.92290097e+00 15 -2.46651671e-01 1.75255642e+01 -7.37794643e+00 | -2.46651671e-01 1.75255642e+01 -7.37794643e+00 16 4.86328242e-01 -1.53753530e+01 1.69345240e+01 | 4.86328242e-01 -1.53753530e+01 1.69345240e+01 17 4.18976775e+00 7.44411208e+00 -5.63367659e+00 | 4.18976775e+00 7.44411208e+00 -5.63367659e+00 18 -4.42944432e+00 -9.59432330e+00 -3.92290097e+00 | -4.42944432e+00 -9.59432330e+00 -3.92290097e+00 19 -2.46651671e-01 1.75255642e+01 -7.37794643e+00 | -2.46651671e-01 1.75255642e+01 -7.37794643e+00 20 4.86328242e-01 -1.53753530e+01 1.69345240e+01 | 4.86328242e-01 -1.53753530e+01 1.69345240e+01 21 4.18976775e+00 7.44411208e+00 -5.63367659e+00 | 4.18976775e+00 7.44411208e+00 -5.63367659e+00 22 -4.42944432e+00 -9.59432330e+00 -3.92290097e+00 | -4.42944432e+00 -9.59432330e+00 -3.92290097e+00 23 -2.46651671e-01 1.75255642e+01 -7.37794643e+00 | -2.46651671e-01 1.75255642e+01 -7.37794643e+00 24 4.86328242e-01 -1.53753530e+01 1.69345240e+01 | 4.86328242e-01 -1.53753530e+01 1.69345240e+01 25 4.18976775e+00 7.44411208e+00 -5.63367659e+00 | 4.18976775e+00 7.44411208e+00 -5.63367659e+00 26 -4.42944432e+00 -9.59432330e+00 -3.92290097e+00 | -4.42944432e+00 -9.59432330e+00 -3.92290097e+00 27 -2.46651671e-01 1.75255642e+01 -7.37794643e+00 | -2.46651671e-01 1.75255642e+01 -7.37794643e+00 28 4.86328242e-01 -1.53753530e+01 1.69345240e+01 | 4.86328242e-01 -1.53753530e+01 1.69345240e+01 29 4.18976775e+00 7.44411208e+00 -5.63367659e+00 | 4.18976775e+00 7.44411208e+00 -5.63367659e+00 30 -4.42944432e+00 -9.59432330e+00 -3.92290097e+00 | -4.42944432e+00 -9.59432330e+00 -3.92290097e+00 31 -2.46651671e-01 1.75255642e+01 -7.37794643e+00 | -2.46651671e-01 1.75255642e+01 -7.37794643e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTF (Configuration in file "config-Zr-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)) = 143.30531325683964 2^p V(r_1,...,r_N) = 143.30531325683958 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 -4.85492737e+00 -1.01955601e+01 -2.24741960e+01 | -4.85492737e+00 -1.01955601e+01 -2.24741960e+01 1 3.48164949e+00 5.72954224e+00 -2.26897988e+01 | 3.48164949e+00 5.72954224e+00 -2.26897988e+01 2 -5.59276676e+00 7.75521093e+00 2.24590148e+01 | -5.59276676e+00 7.75521093e+00 2.24590148e+01 3 6.96604463e+00 -3.28919311e+00 2.27049800e+01 | 6.96604463e+00 -3.28919311e+00 2.27049800e+01 4 -4.85492737e+00 -1.01955601e+01 -2.24741960e+01 | -4.85492737e+00 -1.01955601e+01 -2.24741960e+01 5 3.48164949e+00 5.72954224e+00 -2.26897988e+01 | 3.48164949e+00 5.72954224e+00 -2.26897988e+01 6 -5.59276676e+00 7.75521093e+00 2.24590148e+01 | -5.59276676e+00 7.75521093e+00 2.24590148e+01 7 6.96604463e+00 -3.28919311e+00 2.27049800e+01 | 6.96604463e+00 -3.28919311e+00 2.27049800e+01 8 -4.85492737e+00 -1.01955601e+01 -2.24741960e+01 | -4.85492737e+00 -1.01955601e+01 -2.24741960e+01 9 3.48164949e+00 5.72954224e+00 -2.26897988e+01 | 3.48164949e+00 5.72954224e+00 -2.26897988e+01 10 -5.59276676e+00 7.75521093e+00 2.24590148e+01 | -5.59276676e+00 7.75521093e+00 2.24590148e+01 11 6.96604463e+00 -3.28919311e+00 2.27049800e+01 | 6.96604463e+00 -3.28919311e+00 2.27049800e+01 12 -4.85492737e+00 -1.01955601e+01 -2.24741960e+01 | -4.85492737e+00 -1.01955601e+01 -2.24741960e+01 13 3.48164949e+00 5.72954224e+00 -2.26897988e+01 | 3.48164949e+00 5.72954224e+00 -2.26897988e+01 14 -5.59276676e+00 7.75521093e+00 2.24590148e+01 | -5.59276676e+00 7.75521093e+00 2.24590148e+01 15 6.96604463e+00 -3.28919311e+00 2.27049800e+01 | 6.96604463e+00 -3.28919311e+00 2.27049800e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFT (Configuration in file "config-Zr-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)) = 230.29455128688969 2^p V(r_1,...,r_N) = 230.29455128688966 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 1.52946103e+01 -3.28172244e+01 1.46044343e+01 | 1.52946103e+01 -3.28172244e+01 1.46044343e+01 1 -1.61039275e+01 3.58590097e+01 2.00353750e+01 | -1.61039275e+01 3.58590097e+01 2.00353750e+01 2 -1.26464597e+01 -3.42848384e+01 -2.21732669e+01 | -1.26464597e+01 -3.42848384e+01 -2.21732669e+01 3 1.34557769e+01 3.12430530e+01 -1.24665424e+01 | 1.34557769e+01 3.12430530e+01 -1.24665424e+01 4 1.52946103e+01 -3.28172244e+01 1.46044343e+01 | 1.52946103e+01 -3.28172244e+01 1.46044343e+01 5 -1.61039275e+01 3.58590097e+01 2.00353750e+01 | -1.61039275e+01 3.58590097e+01 2.00353750e+01 6 -1.26464597e+01 -3.42848384e+01 -2.21732669e+01 | -1.26464597e+01 -3.42848384e+01 -2.21732669e+01 7 1.34557769e+01 3.12430530e+01 -1.24665424e+01 | 1.34557769e+01 3.12430530e+01 -1.24665424e+01 8 1.52946103e+01 -3.28172244e+01 1.46044343e+01 | 1.52946103e+01 -3.28172244e+01 1.46044343e+01 9 -1.61039275e+01 3.58590097e+01 2.00353750e+01 | -1.61039275e+01 3.58590097e+01 2.00353750e+01 10 -1.26464597e+01 -3.42848384e+01 -2.21732669e+01 | -1.26464597e+01 -3.42848384e+01 -2.21732669e+01 11 1.34557769e+01 3.12430530e+01 -1.24665424e+01 | 1.34557769e+01 3.12430530e+01 -1.24665424e+01 12 1.52946103e+01 -3.28172244e+01 1.46044343e+01 | 1.52946103e+01 -3.28172244e+01 1.46044343e+01 13 -1.61039275e+01 3.58590097e+01 2.00353750e+01 | -1.61039275e+01 3.58590097e+01 2.00353750e+01 14 -1.26464597e+01 -3.42848384e+01 -2.21732669e+01 | -1.26464597e+01 -3.42848384e+01 -2.21732669e+01 15 1.34557769e+01 3.12430530e+01 -1.24665424e+01 | 1.34557769e+01 3.12430530e+01 -1.24665424e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFF (Configuration in file "config-Zr-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)) = 69.71102024104934 2^p V(r_1,...,r_N) = 69.71102024104935 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 -9.13419108e+00 -1.93884258e+01 -2.32301334e+01 | -9.13419108e+00 -1.93884258e+01 -2.32301334e+01 1 9.40390159e+00 3.34966718e+01 -3.22118508e+01 | 9.40390159e+00 3.34966718e+01 -3.22118508e+01 2 8.16493584e+00 -3.57413010e+01 3.31125854e+01 | 8.16493584e+00 -3.57413010e+01 3.31125854e+01 3 -8.43464634e+00 2.16330550e+01 2.23293987e+01 | -8.43464634e+00 2.16330550e+01 2.23293987e+01 4 -9.13419108e+00 -1.93884258e+01 -2.32301334e+01 | -9.13419108e+00 -1.93884258e+01 -2.32301334e+01 5 9.40390159e+00 3.34966718e+01 -3.22118508e+01 | 9.40390159e+00 3.34966718e+01 -3.22118508e+01 6 8.16493584e+00 -3.57413010e+01 3.31125854e+01 | 8.16493584e+00 -3.57413010e+01 3.31125854e+01 7 -8.43464634e+00 2.16330550e+01 2.23293987e+01 | -8.43464634e+00 2.16330550e+01 2.23293987e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTT (Configuration in file "config-Zr-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)) = 128.18797230058547 2^p V(r_1,...,r_N) = 128.18797230058547 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 -2.19048639e+01 -5.49022200e-01 -8.22375166e+00 | -2.19048639e+01 -5.49022200e-01 -8.22375166e+00 1 1.95996257e+01 -1.02698059e+01 -1.49801349e+01 | 1.95996257e+01 -1.02698059e+01 -1.49801349e+01 2 2.39504494e+01 1.17310455e+01 1.41191950e+01 | 2.39504494e+01 1.17310455e+01 1.41191950e+01 3 -2.16452113e+01 -9.12217481e-01 9.08469155e+00 | -2.16452113e+01 -9.12217481e-01 9.08469155e+00 4 -2.19048639e+01 -5.49022200e-01 -8.22375166e+00 | -2.19048639e+01 -5.49022200e-01 -8.22375166e+00 5 1.95996257e+01 -1.02698059e+01 -1.49801349e+01 | 1.95996257e+01 -1.02698059e+01 -1.49801349e+01 6 2.39504494e+01 1.17310455e+01 1.41191950e+01 | 2.39504494e+01 1.17310455e+01 1.41191950e+01 7 -2.16452113e+01 -9.12217481e-01 9.08469155e+00 | -2.16452113e+01 -9.12217481e-01 9.08469155e+00 8 -2.19048639e+01 -5.49022200e-01 -8.22375166e+00 | -2.19048639e+01 -5.49022200e-01 -8.22375166e+00 9 1.95996257e+01 -1.02698059e+01 -1.49801349e+01 | 1.95996257e+01 -1.02698059e+01 -1.49801349e+01 10 2.39504494e+01 1.17310455e+01 1.41191950e+01 | 2.39504494e+01 1.17310455e+01 1.41191950e+01 11 -2.16452113e+01 -9.12217481e-01 9.08469155e+00 | -2.16452113e+01 -9.12217481e-01 9.08469155e+00 12 -2.19048639e+01 -5.49022200e-01 -8.22375166e+00 | -2.19048639e+01 -5.49022200e-01 -8.22375166e+00 13 1.95996257e+01 -1.02698059e+01 -1.49801349e+01 | 1.95996257e+01 -1.02698059e+01 -1.49801349e+01 14 2.39504494e+01 1.17310455e+01 1.41191950e+01 | 2.39504494e+01 1.17310455e+01 1.41191950e+01 15 -2.16452113e+01 -9.12217481e-01 9.08469155e+00 | -2.16452113e+01 -9.12217481e-01 9.08469155e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTF (Configuration in file "config-Zr-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)) = 34.830796457652426 2^p V(r_1,...,r_N) = 34.830796457652426 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 -2.07123355e+01 5.68817576e+00 -2.10495245e+01 | -2.07123355e+01 5.68817576e+00 -2.10495245e+01 1 2.19465092e+01 -9.34648383e+00 -2.06562178e+01 | 2.19465092e+01 -9.34648383e+00 -2.06562178e+01 2 1.59094853e+01 3.68239673e+00 2.49078779e+01 | 1.59094853e+01 3.68239673e+00 2.49078779e+01 3 -1.71436589e+01 -2.40886508e-02 1.67978644e+01 | -1.71436589e+01 -2.40886508e-02 1.67978644e+01 4 -2.07123355e+01 5.68817576e+00 -2.10495245e+01 | -2.07123355e+01 5.68817576e+00 -2.10495245e+01 5 2.19465092e+01 -9.34648383e+00 -2.06562178e+01 | 2.19465092e+01 -9.34648383e+00 -2.06562178e+01 6 1.59094853e+01 3.68239673e+00 2.49078779e+01 | 1.59094853e+01 3.68239673e+00 2.49078779e+01 7 -1.71436589e+01 -2.40886508e-02 1.67978644e+01 | -1.71436589e+01 -2.40886508e-02 1.67978644e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FFT (Configuration in file "config-Zr-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)) = 97.6745406115521 2^p V(r_1,...,r_N) = 97.67454061155212 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 -3.41595702e+01 -4.84666932e+01 7.60760397e+00 | -3.41595702e+01 -4.84666932e+01 7.60760397e+00 1 2.20222475e+01 3.68405439e+01 -1.79372401e+01 | 2.20222475e+01 3.68405439e+01 -1.79372401e+01 2 2.81892092e+01 -2.64193150e+01 6.40979047e+00 | 2.81892092e+01 -2.64193150e+01 6.40979047e+00 3 -1.60518865e+01 3.80454643e+01 3.91984566e+00 | -1.60518865e+01 3.80454643e+01 3.91984566e+00 4 -3.41595702e+01 -4.84666932e+01 7.60760397e+00 | -3.41595702e+01 -4.84666932e+01 7.60760397e+00 5 2.20222475e+01 3.68405439e+01 -1.79372401e+01 | 2.20222475e+01 3.68405439e+01 -1.79372401e+01 6 2.81892092e+01 -2.64193150e+01 6.40979047e+00 | 2.81892092e+01 -2.64193150e+01 6.40979047e+00 7 -1.60518865e+01 3.80454643e+01 3.91984566e+00 | -1.60518865e+01 3.80454643e+01 3.91984566e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TTT (Configuration in file "config-CuZr-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)) = 248.9841901437174 2^p V(r_1,...,r_N) = 248.9841901437179 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 -9.16695363e+00 1.71629969e+00 -1.24830018e+01 | -9.16695363e+00 1.71629969e+00 -1.24830018e+01 1 3.61276796e+00 -1.34172174e+01 -1.32934843e+01 | 3.61276796e+00 -1.34172174e+01 -1.32934843e+01 2 6.67916310e+00 6.38192502e+00 1.70215025e+01 | 6.67916310e+00 6.38192502e+00 1.70215025e+01 3 -1.12497743e+00 5.31899273e+00 8.75498365e+00 | -1.12497743e+00 5.31899273e+00 8.75498365e+00 4 -9.16695363e+00 1.71629969e+00 -1.24830018e+01 | -9.16695363e+00 1.71629969e+00 -1.24830018e+01 5 3.61276796e+00 -1.34172174e+01 -1.32934843e+01 | 3.61276796e+00 -1.34172174e+01 -1.32934843e+01 6 6.67916310e+00 6.38192502e+00 1.70215025e+01 | 6.67916310e+00 6.38192502e+00 1.70215025e+01 7 -1.12497743e+00 5.31899273e+00 8.75498365e+00 | -1.12497743e+00 5.31899273e+00 8.75498365e+00 8 -9.16695363e+00 1.71629969e+00 -1.24830018e+01 | -9.16695363e+00 1.71629969e+00 -1.24830018e+01 9 3.61276796e+00 -1.34172174e+01 -1.32934843e+01 | 3.61276796e+00 -1.34172174e+01 -1.32934843e+01 10 6.67916310e+00 6.38192502e+00 1.70215025e+01 | 6.67916310e+00 6.38192502e+00 1.70215025e+01 11 -1.12497743e+00 5.31899273e+00 8.75498365e+00 | -1.12497743e+00 5.31899273e+00 8.75498365e+00 12 -9.16695363e+00 1.71629969e+00 -1.24830018e+01 | -9.16695363e+00 1.71629969e+00 -1.24830018e+01 13 3.61276796e+00 -1.34172174e+01 -1.32934843e+01 | 3.61276796e+00 -1.34172174e+01 -1.32934843e+01 14 6.67916310e+00 6.38192502e+00 1.70215025e+01 | 6.67916310e+00 6.38192502e+00 1.70215025e+01 15 -1.12497743e+00 5.31899273e+00 8.75498365e+00 | -1.12497743e+00 5.31899273e+00 8.75498365e+00 16 -9.16695363e+00 1.71629969e+00 -1.24830018e+01 | -9.16695363e+00 1.71629969e+00 -1.24830018e+01 17 3.61276796e+00 -1.34172174e+01 -1.32934843e+01 | 3.61276796e+00 -1.34172174e+01 -1.32934843e+01 18 6.67916310e+00 6.38192502e+00 1.70215025e+01 | 6.67916310e+00 6.38192502e+00 1.70215025e+01 19 -1.12497743e+00 5.31899273e+00 8.75498365e+00 | -1.12497743e+00 5.31899273e+00 8.75498365e+00 20 -9.16695363e+00 1.71629969e+00 -1.24830018e+01 | -9.16695363e+00 1.71629969e+00 -1.24830018e+01 21 3.61276796e+00 -1.34172174e+01 -1.32934843e+01 | 3.61276796e+00 -1.34172174e+01 -1.32934843e+01 22 6.67916310e+00 6.38192502e+00 1.70215025e+01 | 6.67916310e+00 6.38192502e+00 1.70215025e+01 23 -1.12497743e+00 5.31899273e+00 8.75498365e+00 | -1.12497743e+00 5.31899273e+00 8.75498365e+00 24 -9.16695363e+00 1.71629969e+00 -1.24830018e+01 | -9.16695363e+00 1.71629969e+00 -1.24830018e+01 25 3.61276796e+00 -1.34172174e+01 -1.32934843e+01 | 3.61276796e+00 -1.34172174e+01 -1.32934843e+01 26 6.67916310e+00 6.38192502e+00 1.70215025e+01 | 6.67916310e+00 6.38192502e+00 1.70215025e+01 27 -1.12497743e+00 5.31899273e+00 8.75498365e+00 | -1.12497743e+00 5.31899273e+00 8.75498365e+00 28 -9.16695363e+00 1.71629969e+00 -1.24830018e+01 | -9.16695363e+00 1.71629969e+00 -1.24830018e+01 29 3.61276796e+00 -1.34172174e+01 -1.32934843e+01 | 3.61276796e+00 -1.34172174e+01 -1.32934843e+01 30 6.67916310e+00 6.38192502e+00 1.70215025e+01 | 6.67916310e+00 6.38192502e+00 1.70215025e+01 31 -1.12497743e+00 5.31899273e+00 8.75498365e+00 | -1.12497743e+00 5.31899273e+00 8.75498365e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TTF (Configuration in file "config-CuZr-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)) = 88.24593342387631 2^p V(r_1,...,r_N) = 88.2459334238763 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 7.48151529e+00 -8.14618462e+00 -2.25568379e+01 | 7.48151529e+00 -8.14618462e+00 -2.25568379e+01 1 -7.95468486e+00 3.29354765e-01 -2.16061318e+01 | -7.95468486e+00 3.29354765e-01 -2.16061318e+01 2 -2.38967186e+00 1.13032780e+01 2.02701105e+01 | -2.38967186e+00 1.13032780e+01 2.02701105e+01 3 2.86284142e+00 -3.48644819e+00 2.38928591e+01 | 2.86284142e+00 -3.48644819e+00 2.38928591e+01 4 7.48151529e+00 -8.14618462e+00 -2.25568379e+01 | 7.48151529e+00 -8.14618462e+00 -2.25568379e+01 5 -7.95468486e+00 3.29354765e-01 -2.16061318e+01 | -7.95468486e+00 3.29354765e-01 -2.16061318e+01 6 -2.38967186e+00 1.13032780e+01 2.02701105e+01 | -2.38967186e+00 1.13032780e+01 2.02701105e+01 7 2.86284142e+00 -3.48644819e+00 2.38928591e+01 | 2.86284142e+00 -3.48644819e+00 2.38928591e+01 8 7.48151529e+00 -8.14618462e+00 -2.25568379e+01 | 7.48151529e+00 -8.14618462e+00 -2.25568379e+01 9 -7.95468486e+00 3.29354765e-01 -2.16061318e+01 | -7.95468486e+00 3.29354765e-01 -2.16061318e+01 10 -2.38967186e+00 1.13032780e+01 2.02701105e+01 | -2.38967186e+00 1.13032780e+01 2.02701105e+01 11 2.86284142e+00 -3.48644819e+00 2.38928591e+01 | 2.86284142e+00 -3.48644819e+00 2.38928591e+01 12 7.48151529e+00 -8.14618462e+00 -2.25568379e+01 | 7.48151529e+00 -8.14618462e+00 -2.25568379e+01 13 -7.95468486e+00 3.29354765e-01 -2.16061318e+01 | -7.95468486e+00 3.29354765e-01 -2.16061318e+01 14 -2.38967186e+00 1.13032780e+01 2.02701105e+01 | -2.38967186e+00 1.13032780e+01 2.02701105e+01 15 2.86284142e+00 -3.48644819e+00 2.38928591e+01 | 2.86284142e+00 -3.48644819e+00 2.38928591e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TFT (Configuration in file "config-CuZr-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)) = 169.45241210899812 2^p V(r_1,...,r_N) = 169.4524121089981 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 -2.41287293e+01 -3.34592926e+01 6.11109373e+00 | -2.41287293e+01 -3.34592926e+01 6.11109373e+00 1 2.56106562e+01 4.03544578e+01 1.30203852e+00 | 2.56106562e+01 4.03544578e+01 1.30203852e+00 2 1.49369759e+01 -3.73542419e+01 1.16223411e+00 | 1.49369759e+01 -3.73542419e+01 1.16223411e+00 3 -1.64189028e+01 3.04590767e+01 -8.57536635e+00 | -1.64189028e+01 3.04590767e+01 -8.57536635e+00 4 -2.41287293e+01 -3.34592926e+01 6.11109373e+00 | -2.41287293e+01 -3.34592926e+01 6.11109373e+00 5 2.56106562e+01 4.03544578e+01 1.30203852e+00 | 2.56106562e+01 4.03544578e+01 1.30203852e+00 6 1.49369759e+01 -3.73542419e+01 1.16223411e+00 | 1.49369759e+01 -3.73542419e+01 1.16223411e+00 7 -1.64189028e+01 3.04590767e+01 -8.57536635e+00 | -1.64189028e+01 3.04590767e+01 -8.57536635e+00 8 -2.41287293e+01 -3.34592926e+01 6.11109373e+00 | -2.41287293e+01 -3.34592926e+01 6.11109373e+00 9 2.56106562e+01 4.03544578e+01 1.30203852e+00 | 2.56106562e+01 4.03544578e+01 1.30203852e+00 10 1.49369759e+01 -3.73542419e+01 1.16223411e+00 | 1.49369759e+01 -3.73542419e+01 1.16223411e+00 11 -1.64189028e+01 3.04590767e+01 -8.57536635e+00 | -1.64189028e+01 3.04590767e+01 -8.57536635e+00 12 -2.41287293e+01 -3.34592926e+01 6.11109373e+00 | -2.41287293e+01 -3.34592926e+01 6.11109373e+00 13 2.56106562e+01 4.03544578e+01 1.30203852e+00 | 2.56106562e+01 4.03544578e+01 1.30203852e+00 14 1.49369759e+01 -3.73542419e+01 1.16223411e+00 | 1.49369759e+01 -3.73542419e+01 1.16223411e+00 15 -1.64189028e+01 3.04590767e+01 -8.57536635e+00 | -1.64189028e+01 3.04590767e+01 -8.57536635e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TFF (Configuration in file "config-CuZr-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)) = 31.825856864558745 2^p V(r_1,...,r_N) = 31.825856864558755 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 1.14413761e+01 -2.34586130e+01 -1.79714408e+01 | 1.14413761e+01 -2.34586130e+01 -1.79714408e+01 1 -9.63343338e+00 2.46308754e+01 -2.30490962e+01 | -9.63343338e+00 2.46308754e+01 -2.30490962e+01 2 -1.13662817e+01 -1.83561173e+01 2.26001767e+01 | -1.13662817e+01 -1.83561173e+01 2.26001767e+01 3 9.55833901e+00 1.71838548e+01 1.84203603e+01 | 9.55833901e+00 1.71838548e+01 1.84203603e+01 4 1.14413761e+01 -2.34586130e+01 -1.79714408e+01 | 1.14413761e+01 -2.34586130e+01 -1.79714408e+01 5 -9.63343338e+00 2.46308754e+01 -2.30490962e+01 | -9.63343338e+00 2.46308754e+01 -2.30490962e+01 6 -1.13662817e+01 -1.83561173e+01 2.26001767e+01 | -1.13662817e+01 -1.83561173e+01 2.26001767e+01 7 9.55833901e+00 1.71838548e+01 1.84203603e+01 | 9.55833901e+00 1.71838548e+01 1.84203603e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = FTT (Configuration in file "config-CuZr-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)) = 177.46384522683203 2^p V(r_1,...,r_N) = 177.46384522683212 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 -3.94369277e+01 -1.40753525e+01 -3.48205482e+01 | -3.94369277e+01 -1.40753525e+01 -3.48205482e+01 1 3.67762824e+01 2.01118525e+01 -3.03259058e+01 | 3.67762824e+01 2.01118525e+01 -3.03259058e+01 2 3.96739593e+01 -1.87829589e+01 4.20146426e+01 | 3.96739593e+01 -1.87829589e+01 4.20146426e+01 3 -3.70133140e+01 1.27464589e+01 2.31318114e+01 | -3.70133140e+01 1.27464589e+01 2.31318114e+01 4 -3.94369277e+01 -1.40753525e+01 -3.48205482e+01 | -3.94369277e+01 -1.40753525e+01 -3.48205482e+01 5 3.67762824e+01 2.01118525e+01 -3.03259058e+01 | 3.67762824e+01 2.01118525e+01 -3.03259058e+01 6 3.96739593e+01 -1.87829589e+01 4.20146426e+01 | 3.96739593e+01 -1.87829589e+01 4.20146426e+01 7 -3.70133140e+01 1.27464589e+01 2.31318114e+01 | -3.70133140e+01 1.27464589e+01 2.31318114e+01 8 -3.94369277e+01 -1.40753525e+01 -3.48205482e+01 | -3.94369277e+01 -1.40753525e+01 -3.48205482e+01 9 3.67762824e+01 2.01118525e+01 -3.03259058e+01 | 3.67762824e+01 2.01118525e+01 -3.03259058e+01 10 3.96739593e+01 -1.87829589e+01 4.20146426e+01 | 3.96739593e+01 -1.87829589e+01 4.20146426e+01 11 -3.70133140e+01 1.27464589e+01 2.31318114e+01 | -3.70133140e+01 1.27464589e+01 2.31318114e+01 12 -3.94369277e+01 -1.40753525e+01 -3.48205482e+01 | -3.94369277e+01 -1.40753525e+01 -3.48205482e+01 13 3.67762824e+01 2.01118525e+01 -3.03259058e+01 | 3.67762824e+01 2.01118525e+01 -3.03259058e+01 14 3.96739593e+01 -1.87829589e+01 4.20146426e+01 | 3.96739593e+01 -1.87829589e+01 4.20146426e+01 15 -3.70133140e+01 1.27464589e+01 2.31318114e+01 | -3.70133140e+01 1.27464589e+01 2.31318114e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = FTF (Configuration in file "config-CuZr-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)) = 30.524428756262967 2^p V(r_1,...,r_N) = 30.524428756262964 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 -1.93144479e+01 -1.02231661e+01 -2.08624840e+01 | -1.93144479e+01 -1.02231661e+01 -2.08624840e+01 1 1.86994962e+01 7.32922880e+00 -1.87958548e+01 | 1.86994962e+01 7.32922880e+00 -1.87958548e+01 2 2.26648248e+01 -9.26414283e+00 2.35580911e+01 | 2.26648248e+01 -9.26414283e+00 2.35580911e+01 3 -2.20498731e+01 1.21580801e+01 1.61002477e+01 | -2.20498731e+01 1.21580801e+01 1.61002477e+01 4 -1.93144479e+01 -1.02231661e+01 -2.08624840e+01 | -1.93144479e+01 -1.02231661e+01 -2.08624840e+01 5 1.86994962e+01 7.32922880e+00 -1.87958548e+01 | 1.86994962e+01 7.32922880e+00 -1.87958548e+01 6 2.26648248e+01 -9.26414283e+00 2.35580911e+01 | 2.26648248e+01 -9.26414283e+00 2.35580911e+01 7 -2.20498731e+01 1.21580801e+01 1.61002477e+01 | -2.20498731e+01 1.21580801e+01 1.61002477e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = FFT (Configuration in file "config-CuZr-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)) = 24.113959874155743 2^p V(r_1,...,r_N) = 24.113959874155736 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 -1.90695277e+01 -9.96638167e+00 -3.50544149e+00 | -1.90695277e+01 -9.96638167e+00 -3.50544149e+00 1 2.04254439e+01 1.90791985e+01 -6.17732932e+00 | 2.04254439e+01 1.90791985e+01 -6.17732932e+00 2 1.51084330e+01 -2.09771421e+01 7.26359517e+00 | 1.51084330e+01 -2.09771421e+01 7.26359517e+00 3 -1.64643492e+01 1.18643253e+01 2.41917563e+00 | -1.64643492e+01 1.18643253e+01 2.41917563e+00 4 -1.90695277e+01 -9.96638167e+00 -3.50544149e+00 | -1.90695277e+01 -9.96638167e+00 -3.50544149e+00 5 2.04254439e+01 1.90791985e+01 -6.17732932e+00 | 2.04254439e+01 1.90791985e+01 -6.17732932e+00 6 1.51084330e+01 -2.09771421e+01 7.26359517e+00 | 1.51084330e+01 -2.09771421e+01 7.26359517e+00 7 -1.64643492e+01 1.18643253e+01 2.41917563e+00 | -1.64643492e+01 1.18643253e+01 2.41917563e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.