!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_JeongParkDo_2018_PdAl__MO_616482358807_000 Supported species : Al Pd random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 157.89301824979896 2^p V(r_1,...,r_N) = 157.8930182497988 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 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 1 -2.13285355e+01 9.29450323e+00 -6.44641543e+00 | -2.13285355e+01 9.29450323e+00 -6.44641543e+00 2 -3.20842912e+00 -1.52798222e+00 -2.80594823e+00 | -3.20842912e+00 -1.52798222e+00 -2.80594823e+00 3 1.16464231e+01 5.97552361e+00 1.13406435e+01 | 1.16464231e+01 5.97552361e+00 1.13406435e+01 4 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 5 -2.13285355e+01 9.29450323e+00 -6.44641543e+00 | -2.13285355e+01 9.29450323e+00 -6.44641543e+00 6 -3.20842912e+00 -1.52798222e+00 -2.80594823e+00 | -3.20842912e+00 -1.52798222e+00 -2.80594823e+00 7 1.16464231e+01 5.97552361e+00 1.13406435e+01 | 1.16464231e+01 5.97552361e+00 1.13406435e+01 8 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 9 -2.13285355e+01 9.29450323e+00 -6.44641543e+00 | -2.13285355e+01 9.29450323e+00 -6.44641543e+00 10 -3.20842912e+00 -1.52798222e+00 -2.80594823e+00 | -3.20842912e+00 -1.52798222e+00 -2.80594823e+00 11 1.16464231e+01 5.97552361e+00 1.13406435e+01 | 1.16464231e+01 5.97552361e+00 1.13406435e+01 12 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 13 -2.13285355e+01 9.29450323e+00 -6.44641543e+00 | -2.13285355e+01 9.29450323e+00 -6.44641543e+00 14 -3.20842912e+00 -1.52798222e+00 -2.80594823e+00 | -3.20842912e+00 -1.52798222e+00 -2.80594823e+00 15 1.16464231e+01 5.97552361e+00 1.13406435e+01 | 1.16464231e+01 5.97552361e+00 1.13406435e+01 16 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 17 -2.13285355e+01 9.29450323e+00 -6.44641543e+00 | -2.13285355e+01 9.29450323e+00 -6.44641543e+00 18 -3.20842912e+00 -1.52798222e+00 -2.80594823e+00 | -3.20842912e+00 -1.52798222e+00 -2.80594823e+00 19 1.16464231e+01 5.97552361e+00 1.13406435e+01 | 1.16464231e+01 5.97552361e+00 1.13406435e+01 20 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 21 -2.13285355e+01 9.29450323e+00 -6.44641543e+00 | -2.13285355e+01 9.29450323e+00 -6.44641543e+00 22 -3.20842912e+00 -1.52798222e+00 -2.80594823e+00 | -3.20842912e+00 -1.52798222e+00 -2.80594823e+00 23 1.16464231e+01 5.97552361e+00 1.13406435e+01 | 1.16464231e+01 5.97552361e+00 1.13406435e+01 24 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 25 -2.13285355e+01 9.29450323e+00 -6.44641543e+00 | -2.13285355e+01 9.29450323e+00 -6.44641543e+00 26 -3.20842912e+00 -1.52798222e+00 -2.80594823e+00 | -3.20842912e+00 -1.52798222e+00 -2.80594823e+00 27 1.16464231e+01 5.97552361e+00 1.13406435e+01 | 1.16464231e+01 5.97552361e+00 1.13406435e+01 28 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 29 -2.13285355e+01 9.29450323e+00 -6.44641543e+00 | -2.13285355e+01 9.29450323e+00 -6.44641543e+00 30 -3.20842912e+00 -1.52798222e+00 -2.80594823e+00 | -3.20842912e+00 -1.52798222e+00 -2.80594823e+00 31 1.16464231e+01 5.97552361e+00 1.13406435e+01 | 1.16464231e+01 5.97552361e+00 1.13406435e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 82.49583715741895 2^p V(r_1,...,r_N) = 82.49583715741916 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 2.11313137e+01 2.32806444e+01 -2.02860716e+01 | 2.11313137e+01 2.32806444e+01 -2.02860716e+01 1 -2.86912555e+01 -1.66407961e+01 -2.42802363e+01 | -2.86912555e+01 -1.66407961e+01 -2.42802363e+01 2 -1.30962658e+01 -6.78993980e+00 1.69304141e+01 | -1.30962658e+01 -6.78993980e+00 1.69304141e+01 3 2.06562076e+01 1.50091551e-01 2.76358938e+01 | 2.06562076e+01 1.50091551e-01 2.76358938e+01 4 2.11313137e+01 2.32806444e+01 -2.02860716e+01 | 2.11313137e+01 2.32806444e+01 -2.02860716e+01 5 -2.86912555e+01 -1.66407961e+01 -2.42802363e+01 | -2.86912555e+01 -1.66407961e+01 -2.42802363e+01 6 -1.30962658e+01 -6.78993980e+00 1.69304141e+01 | -1.30962658e+01 -6.78993980e+00 1.69304141e+01 7 2.06562076e+01 1.50091551e-01 2.76358938e+01 | 2.06562076e+01 1.50091551e-01 2.76358938e+01 8 2.11313137e+01 2.32806444e+01 -2.02860716e+01 | 2.11313137e+01 2.32806444e+01 -2.02860716e+01 9 -2.86912555e+01 -1.66407961e+01 -2.42802363e+01 | -2.86912555e+01 -1.66407961e+01 -2.42802363e+01 10 -1.30962658e+01 -6.78993980e+00 1.69304141e+01 | -1.30962658e+01 -6.78993980e+00 1.69304141e+01 11 2.06562076e+01 1.50091551e-01 2.76358938e+01 | 2.06562076e+01 1.50091551e-01 2.76358938e+01 12 2.11313137e+01 2.32806444e+01 -2.02860716e+01 | 2.11313137e+01 2.32806444e+01 -2.02860716e+01 13 -2.86912555e+01 -1.66407961e+01 -2.42802363e+01 | -2.86912555e+01 -1.66407961e+01 -2.42802363e+01 14 -1.30962658e+01 -6.78993980e+00 1.69304141e+01 | -1.30962658e+01 -6.78993980e+00 1.69304141e+01 15 2.06562076e+01 1.50091551e-01 2.76358938e+01 | 2.06562076e+01 1.50091551e-01 2.76358938e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 70.9209904926296 2^p V(r_1,...,r_N) = 70.92099049262947 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 1.32877072e+01 -2.15583151e+01 -1.17334531e+01 | 1.32877072e+01 -2.15583151e+01 -1.17334531e+01 1 -1.55247025e+01 2.12418955e+01 -3.49418546e+00 | -1.55247025e+01 2.12418955e+01 -3.49418546e+00 2 -1.50706744e+01 -2.43378327e+01 6.93570089e+00 | -1.50706744e+01 -2.43378327e+01 6.93570089e+00 3 1.73076697e+01 2.46542523e+01 8.29193765e+00 | 1.73076697e+01 2.46542523e+01 8.29193765e+00 4 1.32877072e+01 -2.15583151e+01 -1.17334531e+01 | 1.32877072e+01 -2.15583151e+01 -1.17334531e+01 5 -1.55247025e+01 2.12418955e+01 -3.49418546e+00 | -1.55247025e+01 2.12418955e+01 -3.49418546e+00 6 -1.50706744e+01 -2.43378327e+01 6.93570089e+00 | -1.50706744e+01 -2.43378327e+01 6.93570089e+00 7 1.73076697e+01 2.46542523e+01 8.29193765e+00 | 1.73076697e+01 2.46542523e+01 8.29193765e+00 8 1.32877072e+01 -2.15583151e+01 -1.17334531e+01 | 1.32877072e+01 -2.15583151e+01 -1.17334531e+01 9 -1.55247025e+01 2.12418955e+01 -3.49418546e+00 | -1.55247025e+01 2.12418955e+01 -3.49418546e+00 10 -1.50706744e+01 -2.43378327e+01 6.93570089e+00 | -1.50706744e+01 -2.43378327e+01 6.93570089e+00 11 1.73076697e+01 2.46542523e+01 8.29193765e+00 | 1.73076697e+01 2.46542523e+01 8.29193765e+00 12 1.32877072e+01 -2.15583151e+01 -1.17334531e+01 | 1.32877072e+01 -2.15583151e+01 -1.17334531e+01 13 -1.55247025e+01 2.12418955e+01 -3.49418546e+00 | -1.55247025e+01 2.12418955e+01 -3.49418546e+00 14 -1.50706744e+01 -2.43378327e+01 6.93570089e+00 | -1.50706744e+01 -2.43378327e+01 6.93570089e+00 15 1.73076697e+01 2.46542523e+01 8.29193765e+00 | 1.73076697e+01 2.46542523e+01 8.29193765e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 24.10691158460211 2^p V(r_1,...,r_N) = 24.106911584602134 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 1.08409693e+01 -2.23078815e+01 -1.68401897e+01 | 1.08409693e+01 -2.23078815e+01 -1.68401897e+01 1 -1.34555284e+01 2.05549928e+01 -1.58813703e+01 | -1.34555284e+01 2.05549928e+01 -1.58813703e+01 2 -1.13895207e+01 -1.78687081e+01 1.78967125e+01 | -1.13895207e+01 -1.78687081e+01 1.78967125e+01 3 1.40040798e+01 1.96215968e+01 1.48248474e+01 | 1.40040798e+01 1.96215968e+01 1.48248474e+01 4 1.08409693e+01 -2.23078815e+01 -1.68401897e+01 | 1.08409693e+01 -2.23078815e+01 -1.68401897e+01 5 -1.34555284e+01 2.05549928e+01 -1.58813703e+01 | -1.34555284e+01 2.05549928e+01 -1.58813703e+01 6 -1.13895207e+01 -1.78687081e+01 1.78967125e+01 | -1.13895207e+01 -1.78687081e+01 1.78967125e+01 7 1.40040798e+01 1.96215968e+01 1.48248474e+01 | 1.40040798e+01 1.96215968e+01 1.48248474e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 71.1289836670308 2^p V(r_1,...,r_N) = 71.12898366703074 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 -1.75945992e+01 2.36651831e-01 -4.79310876e+00 | -1.75945992e+01 2.36651831e-01 -4.79310876e+00 1 1.78149199e+01 -1.70812115e+01 1.10231242e+01 | 1.78149199e+01 -1.70812115e+01 1.10231242e+01 2 1.93131692e+01 1.85043381e+01 -1.72580807e+01 | 1.93131692e+01 1.85043381e+01 -1.72580807e+01 3 -1.95334899e+01 -1.65977848e+00 1.10280652e+01 | -1.95334899e+01 -1.65977848e+00 1.10280652e+01 4 -1.75945992e+01 2.36651831e-01 -4.79310876e+00 | -1.75945992e+01 2.36651831e-01 -4.79310876e+00 5 1.78149199e+01 -1.70812115e+01 1.10231242e+01 | 1.78149199e+01 -1.70812115e+01 1.10231242e+01 6 1.93131692e+01 1.85043381e+01 -1.72580807e+01 | 1.93131692e+01 1.85043381e+01 -1.72580807e+01 7 -1.95334899e+01 -1.65977848e+00 1.10280652e+01 | -1.95334899e+01 -1.65977848e+00 1.10280652e+01 8 -1.75945992e+01 2.36651831e-01 -4.79310876e+00 | -1.75945992e+01 2.36651831e-01 -4.79310876e+00 9 1.78149199e+01 -1.70812115e+01 1.10231242e+01 | 1.78149199e+01 -1.70812115e+01 1.10231242e+01 10 1.93131692e+01 1.85043381e+01 -1.72580807e+01 | 1.93131692e+01 1.85043381e+01 -1.72580807e+01 11 -1.95334899e+01 -1.65977848e+00 1.10280652e+01 | -1.95334899e+01 -1.65977848e+00 1.10280652e+01 12 -1.75945992e+01 2.36651831e-01 -4.79310876e+00 | -1.75945992e+01 2.36651831e-01 -4.79310876e+00 13 1.78149199e+01 -1.70812115e+01 1.10231242e+01 | 1.78149199e+01 -1.70812115e+01 1.10231242e+01 14 1.93131692e+01 1.85043381e+01 -1.72580807e+01 | 1.93131692e+01 1.85043381e+01 -1.72580807e+01 15 -1.95334899e+01 -1.65977848e+00 1.10280652e+01 | -1.95334899e+01 -1.65977848e+00 1.10280652e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31.698695462596966 2^p V(r_1,...,r_N) = 31.698695462596977 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 -2.63495689e+01 -5.88460228e-01 -2.22191707e+01 | -2.63495689e+01 -5.88460228e-01 -2.22191707e+01 1 1.90733671e+01 6.37043183e+00 -1.87738103e+01 | 1.90733671e+01 6.37043183e+00 -1.87738103e+01 2 2.51677524e+01 -1.58683321e-01 2.23247310e+01 | 2.51677524e+01 -1.58683321e-01 2.23247310e+01 3 -1.78915507e+01 -5.62328828e+00 1.86682500e+01 | -1.78915507e+01 -5.62328828e+00 1.86682500e+01 4 -2.63495689e+01 -5.88460228e-01 -2.22191707e+01 | -2.63495689e+01 -5.88460228e-01 -2.22191707e+01 5 1.90733671e+01 6.37043183e+00 -1.87738103e+01 | 1.90733671e+01 6.37043183e+00 -1.87738103e+01 6 2.51677524e+01 -1.58683321e-01 2.23247310e+01 | 2.51677524e+01 -1.58683321e-01 2.23247310e+01 7 -1.78915507e+01 -5.62328828e+00 1.86682500e+01 | -1.78915507e+01 -5.62328828e+00 1.86682500e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 51.46600571177518 2^p V(r_1,...,r_N) = 51.46600571177517 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 -2.49645913e+01 -2.28675376e+01 1.34835458e+01 | -2.49645913e+01 -2.28675376e+01 1.34835458e+01 1 2.54102277e+01 2.14912052e+01 -1.39774678e+01 | 2.54102277e+01 2.14912052e+01 -1.39774678e+01 2 3.30996400e+01 -2.48918000e+01 -3.46026821e+00 | 3.30996400e+01 -2.48918000e+01 -3.46026821e+00 3 -3.35452763e+01 2.62681324e+01 3.95419017e+00 | -3.35452763e+01 2.62681324e+01 3.95419017e+00 4 -2.49645913e+01 -2.28675376e+01 1.34835458e+01 | -2.49645913e+01 -2.28675376e+01 1.34835458e+01 5 2.54102277e+01 2.14912052e+01 -1.39774678e+01 | 2.54102277e+01 2.14912052e+01 -1.39774678e+01 6 3.30996400e+01 -2.48918000e+01 -3.46026821e+00 | 3.30996400e+01 -2.48918000e+01 -3.46026821e+00 7 -3.35452763e+01 2.62681324e+01 3.95419017e+00 | -3.35452763e+01 2.62681324e+01 3.95419017e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTT (Configuration in file "config-Pd-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)) = 479.46370791139907 2^p V(r_1,...,r_N) = 479.46370791139884 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 | 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 1 7.83598545e+00 3.29141200e+01 -1.45284578e+01 | 7.83598545e+00 3.29141200e+01 -1.45284578e+01 2 3.39591919e+00 -3.34640729e+01 2.01043331e+01 | 3.39591919e+00 -3.34640729e+01 2.01043331e+01 3 -1.68055927e+01 5.25946489e+01 4.89735842e+01 | -1.68055927e+01 5.25946489e+01 4.89735842e+01 4 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 | 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 5 7.83598545e+00 3.29141200e+01 -1.45284578e+01 | 7.83598545e+00 3.29141200e+01 -1.45284578e+01 6 3.39591919e+00 -3.34640729e+01 2.01043331e+01 | 3.39591919e+00 -3.34640729e+01 2.01043331e+01 7 -1.68055927e+01 5.25946489e+01 4.89735842e+01 | -1.68055927e+01 5.25946489e+01 4.89735842e+01 8 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 | 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 9 7.83598545e+00 3.29141200e+01 -1.45284578e+01 | 7.83598545e+00 3.29141200e+01 -1.45284578e+01 10 3.39591919e+00 -3.34640729e+01 2.01043331e+01 | 3.39591919e+00 -3.34640729e+01 2.01043331e+01 11 -1.68055927e+01 5.25946489e+01 4.89735842e+01 | -1.68055927e+01 5.25946489e+01 4.89735842e+01 12 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 | 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 13 7.83598545e+00 3.29141200e+01 -1.45284578e+01 | 7.83598545e+00 3.29141200e+01 -1.45284578e+01 14 3.39591919e+00 -3.34640729e+01 2.01043331e+01 | 3.39591919e+00 -3.34640729e+01 2.01043331e+01 15 -1.68055927e+01 5.25946489e+01 4.89735842e+01 | -1.68055927e+01 5.25946489e+01 4.89735842e+01 16 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 | 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 17 7.83598545e+00 3.29141200e+01 -1.45284578e+01 | 7.83598545e+00 3.29141200e+01 -1.45284578e+01 18 3.39591919e+00 -3.34640729e+01 2.01043331e+01 | 3.39591919e+00 -3.34640729e+01 2.01043331e+01 19 -1.68055927e+01 5.25946489e+01 4.89735842e+01 | -1.68055927e+01 5.25946489e+01 4.89735842e+01 20 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 | 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 21 7.83598545e+00 3.29141200e+01 -1.45284578e+01 | 7.83598545e+00 3.29141200e+01 -1.45284578e+01 22 3.39591919e+00 -3.34640729e+01 2.01043331e+01 | 3.39591919e+00 -3.34640729e+01 2.01043331e+01 23 -1.68055927e+01 5.25946489e+01 4.89735842e+01 | -1.68055927e+01 5.25946489e+01 4.89735842e+01 24 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 | 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 25 7.83598545e+00 3.29141200e+01 -1.45284578e+01 | 7.83598545e+00 3.29141200e+01 -1.45284578e+01 26 3.39591919e+00 -3.34640729e+01 2.01043331e+01 | 3.39591919e+00 -3.34640729e+01 2.01043331e+01 27 -1.68055927e+01 5.25946489e+01 4.89735842e+01 | -1.68055927e+01 5.25946489e+01 4.89735842e+01 28 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 | 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 29 7.83598545e+00 3.29141200e+01 -1.45284578e+01 | 7.83598545e+00 3.29141200e+01 -1.45284578e+01 30 3.39591919e+00 -3.34640729e+01 2.01043331e+01 | 3.39591919e+00 -3.34640729e+01 2.01043331e+01 31 -1.68055927e+01 5.25946489e+01 4.89735842e+01 | -1.68055927e+01 5.25946489e+01 4.89735842e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTF (Configuration in file "config-Pd-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)) = 176.67057453434805 2^p V(r_1,...,r_N) = 176.67057453434805 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 4.07347681e+01 -5.08289279e+01 -5.37854772e+01 | 4.07347681e+01 -5.08289279e+01 -5.37854772e+01 1 -3.00777387e+01 3.54196947e+01 -4.12146421e+01 | -3.00777387e+01 3.54196947e+01 -4.12146421e+01 2 -2.39821943e+01 -1.15302694e+01 4.63277943e+01 | -2.39821943e+01 -1.15302694e+01 4.63277943e+01 3 1.33251649e+01 2.69395025e+01 4.86723250e+01 | 1.33251649e+01 2.69395025e+01 4.86723250e+01 4 4.07347681e+01 -5.08289279e+01 -5.37854772e+01 | 4.07347681e+01 -5.08289279e+01 -5.37854772e+01 5 -3.00777387e+01 3.54196947e+01 -4.12146421e+01 | -3.00777387e+01 3.54196947e+01 -4.12146421e+01 6 -2.39821943e+01 -1.15302694e+01 4.63277943e+01 | -2.39821943e+01 -1.15302694e+01 4.63277943e+01 7 1.33251649e+01 2.69395025e+01 4.86723250e+01 | 1.33251649e+01 2.69395025e+01 4.86723250e+01 8 4.07347681e+01 -5.08289279e+01 -5.37854772e+01 | 4.07347681e+01 -5.08289279e+01 -5.37854772e+01 9 -3.00777387e+01 3.54196947e+01 -4.12146421e+01 | -3.00777387e+01 3.54196947e+01 -4.12146421e+01 10 -2.39821943e+01 -1.15302694e+01 4.63277943e+01 | -2.39821943e+01 -1.15302694e+01 4.63277943e+01 11 1.33251649e+01 2.69395025e+01 4.86723250e+01 | 1.33251649e+01 2.69395025e+01 4.86723250e+01 12 4.07347681e+01 -5.08289279e+01 -5.37854772e+01 | 4.07347681e+01 -5.08289279e+01 -5.37854772e+01 13 -3.00777387e+01 3.54196947e+01 -4.12146421e+01 | -3.00777387e+01 3.54196947e+01 -4.12146421e+01 14 -2.39821943e+01 -1.15302694e+01 4.63277943e+01 | -2.39821943e+01 -1.15302694e+01 4.63277943e+01 15 1.33251649e+01 2.69395025e+01 4.86723250e+01 | 1.33251649e+01 2.69395025e+01 4.86723250e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFT (Configuration in file "config-Pd-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)) = 388.8159420215704 2^p V(r_1,...,r_N) = 388.81594202157004 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 1.25318378e+02 -1.15295293e+02 9.28638606e+01 | 1.25318378e+02 -1.15295293e+02 9.28638606e+01 1 -7.89557146e+01 1.44674009e+02 5.99658149e+01 | -7.89557146e+01 1.44674009e+02 5.99658149e+01 2 -9.81048833e+01 -1.20200731e+02 -1.12841444e+02 | -9.81048833e+01 -1.20200731e+02 -1.12841444e+02 3 5.17422199e+01 9.08220151e+01 -3.99882312e+01 | 5.17422199e+01 9.08220151e+01 -3.99882312e+01 4 1.25318378e+02 -1.15295293e+02 9.28638606e+01 | 1.25318378e+02 -1.15295293e+02 9.28638606e+01 5 -7.89557146e+01 1.44674009e+02 5.99658149e+01 | -7.89557146e+01 1.44674009e+02 5.99658149e+01 6 -9.81048833e+01 -1.20200731e+02 -1.12841444e+02 | -9.81048833e+01 -1.20200731e+02 -1.12841444e+02 7 5.17422199e+01 9.08220151e+01 -3.99882312e+01 | 5.17422199e+01 9.08220151e+01 -3.99882312e+01 8 1.25318378e+02 -1.15295293e+02 9.28638606e+01 | 1.25318378e+02 -1.15295293e+02 9.28638606e+01 9 -7.89557146e+01 1.44674009e+02 5.99658149e+01 | -7.89557146e+01 1.44674009e+02 5.99658149e+01 10 -9.81048833e+01 -1.20200731e+02 -1.12841444e+02 | -9.81048833e+01 -1.20200731e+02 -1.12841444e+02 11 5.17422199e+01 9.08220151e+01 -3.99882312e+01 | 5.17422199e+01 9.08220151e+01 -3.99882312e+01 12 1.25318378e+02 -1.15295293e+02 9.28638606e+01 | 1.25318378e+02 -1.15295293e+02 9.28638606e+01 13 -7.89557146e+01 1.44674009e+02 5.99658149e+01 | -7.89557146e+01 1.44674009e+02 5.99658149e+01 14 -9.81048833e+01 -1.20200731e+02 -1.12841444e+02 | -9.81048833e+01 -1.20200731e+02 -1.12841444e+02 15 5.17422199e+01 9.08220151e+01 -3.99882312e+01 | 5.17422199e+01 9.08220151e+01 -3.99882312e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFF (Configuration in file "config-Pd-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)) = 106.83854769469438 2^p V(r_1,...,r_N) = 106.83854769469441 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 -3.56591348e+01 -3.19265660e+01 -4.87883025e+01 | -3.56591348e+01 -3.19265660e+01 -4.87883025e+01 1 4.17160296e+01 9.93328264e+01 -1.11367359e+02 | 4.17160296e+01 9.93328264e+01 -1.11367359e+02 2 2.15704640e+01 -8.39342497e+01 1.21278502e+02 | 2.15704640e+01 -8.39342497e+01 1.21278502e+02 3 -2.76273588e+01 1.65279893e+01 3.88771593e+01 | -2.76273588e+01 1.65279893e+01 3.88771593e+01 4 -3.56591348e+01 -3.19265660e+01 -4.87883025e+01 | -3.56591348e+01 -3.19265660e+01 -4.87883025e+01 5 4.17160296e+01 9.93328264e+01 -1.11367359e+02 | 4.17160296e+01 9.93328264e+01 -1.11367359e+02 6 2.15704640e+01 -8.39342497e+01 1.21278502e+02 | 2.15704640e+01 -8.39342497e+01 1.21278502e+02 7 -2.76273588e+01 1.65279893e+01 3.88771593e+01 | -2.76273588e+01 1.65279893e+01 3.88771593e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTT (Configuration in file "config-Pd-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)) = 152.43852064519166 2^p V(r_1,...,r_N) = 152.43852064519157 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 -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 | -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 1 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 | 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 2 3.22318740e+01 5.98979233e+01 6.18279978e+01 | 3.22318740e+01 5.98979233e+01 6.18279978e+01 3 -2.03617018e+01 9.07381634e-01 3.79472397e+01 | -2.03617018e+01 9.07381634e-01 3.79472397e+01 4 -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 | -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 5 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 | 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 6 3.22318740e+01 5.98979233e+01 6.18279978e+01 | 3.22318740e+01 5.98979233e+01 6.18279978e+01 7 -2.03617018e+01 9.07381634e-01 3.79472397e+01 | -2.03617018e+01 9.07381634e-01 3.79472397e+01 8 -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 | -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 9 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 | 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 10 3.22318740e+01 5.98979233e+01 6.18279978e+01 | 3.22318740e+01 5.98979233e+01 6.18279978e+01 11 -2.03617018e+01 9.07381634e-01 3.79472397e+01 | -2.03617018e+01 9.07381634e-01 3.79472397e+01 12 -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 | -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 13 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 | 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 14 3.22318740e+01 5.98979233e+01 6.18279978e+01 | 3.22318740e+01 5.98979233e+01 6.18279978e+01 15 -2.03617018e+01 9.07381634e-01 3.79472397e+01 | -2.03617018e+01 9.07381634e-01 3.79472397e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTF (Configuration in file "config-Pd-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)) = 29.395478456863994 2^p V(r_1,...,r_N) = 29.395478456863994 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 -3.35879034e+01 1.10952325e+01 -2.30098541e+01 | -3.35879034e+01 1.10952325e+01 -2.30098541e+01 1 3.75256207e+01 -1.91497823e+01 -2.39396633e+01 | 3.75256207e+01 -1.91497823e+01 -2.39396633e+01 2 3.28784910e+01 -6.28248125e+00 2.69437433e+01 | 3.28784910e+01 -6.28248125e+00 2.69437433e+01 3 -3.68162083e+01 1.43370311e+01 2.00057742e+01 | -3.68162083e+01 1.43370311e+01 2.00057742e+01 4 -3.35879034e+01 1.10952325e+01 -2.30098541e+01 | -3.35879034e+01 1.10952325e+01 -2.30098541e+01 5 3.75256207e+01 -1.91497823e+01 -2.39396633e+01 | 3.75256207e+01 -1.91497823e+01 -2.39396633e+01 6 3.28784910e+01 -6.28248125e+00 2.69437433e+01 | 3.28784910e+01 -6.28248125e+00 2.69437433e+01 7 -3.68162083e+01 1.43370311e+01 2.00057742e+01 | -3.68162083e+01 1.43370311e+01 2.00057742e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FFT (Configuration in file "config-Pd-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)) = 193.7118824777665 2^p V(r_1,...,r_N) = 193.71188247776647 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 -1.35508836e+02 -1.37980930e+02 -3.28738636e+01 | -1.35508836e+02 -1.37980930e+02 -3.28738636e+01 1 1.10381818e+02 1.50264051e+02 -5.85463396e+01 | 1.10381818e+02 1.50264051e+02 -5.85463396e+01 2 7.58040500e+01 -7.78998973e+01 7.60734688e+01 | 7.58040500e+01 -7.78998973e+01 7.60734688e+01 3 -5.06770315e+01 6.56167766e+01 1.53467344e+01 | -5.06770315e+01 6.56167766e+01 1.53467344e+01 4 -1.35508836e+02 -1.37980930e+02 -3.28738636e+01 | -1.35508836e+02 -1.37980930e+02 -3.28738636e+01 5 1.10381818e+02 1.50264051e+02 -5.85463396e+01 | 1.10381818e+02 1.50264051e+02 -5.85463396e+01 6 7.58040500e+01 -7.78998973e+01 7.60734688e+01 | 7.58040500e+01 -7.78998973e+01 7.60734688e+01 7 -5.06770315e+01 6.56167766e+01 1.53467344e+01 | -5.06770315e+01 6.56167766e+01 1.53467344e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Pd, PBC = TTT (Configuration in file "config-AlPd-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)) = 131.40849767053928 2^p V(r_1,...,r_N) = 131.4084976705394 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 8.46884879e+00 1.07632699e+01 1.47512424e-01 | 8.46884879e+00 1.07632699e+01 1.47512424e-01 1 1.25191503e+01 -1.11702195e+01 1.39545128e+01 | 1.25191503e+01 -1.11702195e+01 1.39545128e+01 2 -1.02981928e+01 4.32535758e+00 4.52445256e+00 | -1.02981928e+01 4.32535758e+00 4.52445256e+00 3 -1.06898063e+01 -3.91840796e+00 -1.86264778e+01 | -1.06898063e+01 -3.91840796e+00 -1.86264778e+01 4 8.46884879e+00 1.07632699e+01 1.47512424e-01 | 8.46884879e+00 1.07632699e+01 1.47512424e-01 5 1.25191503e+01 -1.11702195e+01 1.39545128e+01 | 1.25191503e+01 -1.11702195e+01 1.39545128e+01 6 -1.02981928e+01 4.32535758e+00 4.52445256e+00 | -1.02981928e+01 4.32535758e+00 4.52445256e+00 7 -1.06898063e+01 -3.91840796e+00 -1.86264778e+01 | -1.06898063e+01 -3.91840796e+00 -1.86264778e+01 8 8.46884879e+00 1.07632699e+01 1.47512424e-01 | 8.46884879e+00 1.07632699e+01 1.47512424e-01 9 1.25191503e+01 -1.11702195e+01 1.39545128e+01 | 1.25191503e+01 -1.11702195e+01 1.39545128e+01 10 -1.02981928e+01 4.32535758e+00 4.52445256e+00 | -1.02981928e+01 4.32535758e+00 4.52445256e+00 11 -1.06898063e+01 -3.91840796e+00 -1.86264778e+01 | -1.06898063e+01 -3.91840796e+00 -1.86264778e+01 12 8.46884879e+00 1.07632699e+01 1.47512424e-01 | 8.46884879e+00 1.07632699e+01 1.47512424e-01 13 1.25191503e+01 -1.11702195e+01 1.39545128e+01 | 1.25191503e+01 -1.11702195e+01 1.39545128e+01 14 -1.02981928e+01 4.32535758e+00 4.52445256e+00 | -1.02981928e+01 4.32535758e+00 4.52445256e+00 15 -1.06898063e+01 -3.91840796e+00 -1.86264778e+01 | -1.06898063e+01 -3.91840796e+00 -1.86264778e+01 16 8.46884879e+00 1.07632699e+01 1.47512424e-01 | 8.46884879e+00 1.07632699e+01 1.47512424e-01 17 1.25191503e+01 -1.11702195e+01 1.39545128e+01 | 1.25191503e+01 -1.11702195e+01 1.39545128e+01 18 -1.02981928e+01 4.32535758e+00 4.52445256e+00 | -1.02981928e+01 4.32535758e+00 4.52445256e+00 19 -1.06898063e+01 -3.91840796e+00 -1.86264778e+01 | -1.06898063e+01 -3.91840796e+00 -1.86264778e+01 20 8.46884879e+00 1.07632699e+01 1.47512424e-01 | 8.46884879e+00 1.07632699e+01 1.47512424e-01 21 1.25191503e+01 -1.11702195e+01 1.39545128e+01 | 1.25191503e+01 -1.11702195e+01 1.39545128e+01 22 -1.02981928e+01 4.32535758e+00 4.52445256e+00 | -1.02981928e+01 4.32535758e+00 4.52445256e+00 23 -1.06898063e+01 -3.91840796e+00 -1.86264778e+01 | -1.06898063e+01 -3.91840796e+00 -1.86264778e+01 24 8.46884879e+00 1.07632699e+01 1.47512424e-01 | 8.46884879e+00 1.07632699e+01 1.47512424e-01 25 1.25191503e+01 -1.11702195e+01 1.39545128e+01 | 1.25191503e+01 -1.11702195e+01 1.39545128e+01 26 -1.02981928e+01 4.32535758e+00 4.52445256e+00 | -1.02981928e+01 4.32535758e+00 4.52445256e+00 27 -1.06898063e+01 -3.91840796e+00 -1.86264778e+01 | -1.06898063e+01 -3.91840796e+00 -1.86264778e+01 28 8.46884879e+00 1.07632699e+01 1.47512424e-01 | 8.46884879e+00 1.07632699e+01 1.47512424e-01 29 1.25191503e+01 -1.11702195e+01 1.39545128e+01 | 1.25191503e+01 -1.11702195e+01 1.39545128e+01 30 -1.02981928e+01 4.32535758e+00 4.52445256e+00 | -1.02981928e+01 4.32535758e+00 4.52445256e+00 31 -1.06898063e+01 -3.91840796e+00 -1.86264778e+01 | -1.06898063e+01 -3.91840796e+00 -1.86264778e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Pd, PBC = TTF (Configuration in file "config-AlPd-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)) = 75.3694545413544 2^p V(r_1,...,r_N) = 75.36945454135453 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 -4.14917206e+01 3.14768058e+01 -1.70834917e+01 | -4.14917206e+01 3.14768058e+01 -1.70834917e+01 1 3.31850681e+01 -4.47873849e+01 -3.83981249e+01 | 3.31850681e+01 -4.47873849e+01 -3.83981249e+01 2 1.86872073e+01 1.42316903e+01 3.80434966e+01 | 1.86872073e+01 1.42316903e+01 3.80434966e+01 3 -1.03805548e+01 -9.21111242e-01 1.74381201e+01 | -1.03805548e+01 -9.21111242e-01 1.74381201e+01 4 -4.14917206e+01 3.14768058e+01 -1.70834917e+01 | -4.14917206e+01 3.14768058e+01 -1.70834917e+01 5 3.31850681e+01 -4.47873849e+01 -3.83981249e+01 | 3.31850681e+01 -4.47873849e+01 -3.83981249e+01 6 1.86872073e+01 1.42316903e+01 3.80434966e+01 | 1.86872073e+01 1.42316903e+01 3.80434966e+01 7 -1.03805548e+01 -9.21111242e-01 1.74381201e+01 | -1.03805548e+01 -9.21111242e-01 1.74381201e+01 8 -4.14917206e+01 3.14768058e+01 -1.70834917e+01 | -4.14917206e+01 3.14768058e+01 -1.70834917e+01 9 3.31850681e+01 -4.47873849e+01 -3.83981249e+01 | 3.31850681e+01 -4.47873849e+01 -3.83981249e+01 10 1.86872073e+01 1.42316903e+01 3.80434966e+01 | 1.86872073e+01 1.42316903e+01 3.80434966e+01 11 -1.03805548e+01 -9.21111242e-01 1.74381201e+01 | -1.03805548e+01 -9.21111242e-01 1.74381201e+01 12 -4.14917206e+01 3.14768058e+01 -1.70834917e+01 | -4.14917206e+01 3.14768058e+01 -1.70834917e+01 13 3.31850681e+01 -4.47873849e+01 -3.83981249e+01 | 3.31850681e+01 -4.47873849e+01 -3.83981249e+01 14 1.86872073e+01 1.42316903e+01 3.80434966e+01 | 1.86872073e+01 1.42316903e+01 3.80434966e+01 15 -1.03805548e+01 -9.21111242e-01 1.74381201e+01 | -1.03805548e+01 -9.21111242e-01 1.74381201e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Pd, PBC = TFT (Configuration in file "config-AlPd-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)) = 67.82460234963038 2^p V(r_1,...,r_N) = 67.82460234963051 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 -1.74157061e+00 -1.71507618e+01 -2.79718972e+00 | -1.74157061e+00 -1.71507618e+01 -2.79718972e+00 1 -2.52709668e+00 2.34924030e+01 -1.39392202e+01 | -2.52709668e+00 2.34924030e+01 -1.39392202e+01 2 -1.37224872e+01 -5.37078997e+01 8.57853442e+00 | -1.37224872e+01 -5.37078997e+01 8.57853442e+00 3 1.79911545e+01 4.73662586e+01 8.15787553e+00 | 1.79911545e+01 4.73662586e+01 8.15787553e+00 4 -1.74157061e+00 -1.71507618e+01 -2.79718972e+00 | -1.74157061e+00 -1.71507618e+01 -2.79718972e+00 5 -2.52709668e+00 2.34924030e+01 -1.39392202e+01 | -2.52709668e+00 2.34924030e+01 -1.39392202e+01 6 -1.37224872e+01 -5.37078997e+01 8.57853442e+00 | -1.37224872e+01 -5.37078997e+01 8.57853442e+00 7 1.79911545e+01 4.73662586e+01 8.15787553e+00 | 1.79911545e+01 4.73662586e+01 8.15787553e+00 8 -1.74157061e+00 -1.71507618e+01 -2.79718972e+00 | -1.74157061e+00 -1.71507618e+01 -2.79718972e+00 9 -2.52709668e+00 2.34924030e+01 -1.39392202e+01 | -2.52709668e+00 2.34924030e+01 -1.39392202e+01 10 -1.37224872e+01 -5.37078997e+01 8.57853442e+00 | -1.37224872e+01 -5.37078997e+01 8.57853442e+00 11 1.79911545e+01 4.73662586e+01 8.15787553e+00 | 1.79911545e+01 4.73662586e+01 8.15787553e+00 12 -1.74157061e+00 -1.71507618e+01 -2.79718972e+00 | -1.74157061e+00 -1.71507618e+01 -2.79718972e+00 13 -2.52709668e+00 2.34924030e+01 -1.39392202e+01 | -2.52709668e+00 2.34924030e+01 -1.39392202e+01 14 -1.37224872e+01 -5.37078997e+01 8.57853442e+00 | -1.37224872e+01 -5.37078997e+01 8.57853442e+00 15 1.79911545e+01 4.73662586e+01 8.15787553e+00 | 1.79911545e+01 4.73662586e+01 8.15787553e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Pd, PBC = TFF (Configuration in file "config-AlPd-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)) = 28.77855231543937 2^p V(r_1,...,r_N) = 28.77855231543938 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 -1.47365743e+01 -2.03163218e+01 -3.84696746e+01 | -1.47365743e+01 -2.03163218e+01 -3.84696746e+01 1 -1.39788895e+01 1.14518356e+01 -2.48276355e+01 | -1.39788895e+01 1.14518356e+01 -2.48276355e+01 2 1.80178994e+01 -9.38377458e+00 4.04042663e+01 | 1.80178994e+01 -9.38377458e+00 4.04042663e+01 3 1.06975644e+01 1.82482608e+01 2.28930438e+01 | 1.06975644e+01 1.82482608e+01 2.28930438e+01 4 -1.47365743e+01 -2.03163218e+01 -3.84696746e+01 | -1.47365743e+01 -2.03163218e+01 -3.84696746e+01 5 -1.39788895e+01 1.14518356e+01 -2.48276355e+01 | -1.39788895e+01 1.14518356e+01 -2.48276355e+01 6 1.80178994e+01 -9.38377458e+00 4.04042663e+01 | 1.80178994e+01 -9.38377458e+00 4.04042663e+01 7 1.06975644e+01 1.82482608e+01 2.28930438e+01 | 1.06975644e+01 1.82482608e+01 2.28930438e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Pd, PBC = FTT (Configuration in file "config-AlPd-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)) = 53.61972329023602 2^p V(r_1,...,r_N) = 53.61972329023594 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 -2.12165146e+01 -1.85044672e+01 9.35986069e+00 | -2.12165146e+01 -1.85044672e+01 9.35986069e+00 1 1.79173594e+01 7.11143069e+00 9.12609295e+00 | 1.79173594e+01 7.11143069e+00 9.12609295e+00 2 2.25764997e+01 -7.23352423e+00 -7.15858110e+00 | 2.25764997e+01 -7.23352423e+00 -7.15858110e+00 3 -1.92773444e+01 1.86265607e+01 -1.13273725e+01 | -1.92773444e+01 1.86265607e+01 -1.13273725e+01 4 -2.12165146e+01 -1.85044672e+01 9.35986069e+00 | -2.12165146e+01 -1.85044672e+01 9.35986069e+00 5 1.79173594e+01 7.11143069e+00 9.12609295e+00 | 1.79173594e+01 7.11143069e+00 9.12609295e+00 6 2.25764997e+01 -7.23352423e+00 -7.15858110e+00 | 2.25764997e+01 -7.23352423e+00 -7.15858110e+00 7 -1.92773444e+01 1.86265607e+01 -1.13273725e+01 | -1.92773444e+01 1.86265607e+01 -1.13273725e+01 8 -2.12165146e+01 -1.85044672e+01 9.35986069e+00 | -2.12165146e+01 -1.85044672e+01 9.35986069e+00 9 1.79173594e+01 7.11143069e+00 9.12609295e+00 | 1.79173594e+01 7.11143069e+00 9.12609295e+00 10 2.25764997e+01 -7.23352423e+00 -7.15858110e+00 | 2.25764997e+01 -7.23352423e+00 -7.15858110e+00 11 -1.92773444e+01 1.86265607e+01 -1.13273725e+01 | -1.92773444e+01 1.86265607e+01 -1.13273725e+01 12 -2.12165146e+01 -1.85044672e+01 9.35986069e+00 | -2.12165146e+01 -1.85044672e+01 9.35986069e+00 13 1.79173594e+01 7.11143069e+00 9.12609295e+00 | 1.79173594e+01 7.11143069e+00 9.12609295e+00 14 2.25764997e+01 -7.23352423e+00 -7.15858110e+00 | 2.25764997e+01 -7.23352423e+00 -7.15858110e+00 15 -1.92773444e+01 1.86265607e+01 -1.13273725e+01 | -1.92773444e+01 1.86265607e+01 -1.13273725e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Pd, PBC = FTF (Configuration in file "config-AlPd-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)) = -6.380332122891891 2^p V(r_1,...,r_N) = -6.3803321228918835 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 -3.73086764e+00 5.61807687e+00 -1.08860556e+01 | -3.73086764e+00 5.61807687e+00 -1.08860556e+01 1 6.60160530e+00 6.60712007e+00 -1.61724494e+01 | 6.60160530e+00 6.60712007e+00 -1.61724494e+01 2 3.91308102e+00 -9.84271955e+00 1.57836332e+01 | 3.91308102e+00 -9.84271955e+00 1.57836332e+01 3 -6.78381868e+00 -2.38247738e+00 1.12748717e+01 | -6.78381868e+00 -2.38247738e+00 1.12748717e+01 4 -3.73086764e+00 5.61807687e+00 -1.08860556e+01 | -3.73086764e+00 5.61807687e+00 -1.08860556e+01 5 6.60160530e+00 6.60712007e+00 -1.61724494e+01 | 6.60160530e+00 6.60712007e+00 -1.61724494e+01 6 3.91308102e+00 -9.84271955e+00 1.57836332e+01 | 3.91308102e+00 -9.84271955e+00 1.57836332e+01 7 -6.78381868e+00 -2.38247738e+00 1.12748717e+01 | -6.78381868e+00 -2.38247738e+00 1.12748717e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Pd, PBC = FFT (Configuration in file "config-AlPd-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)) = 11.498192452501067 2^p V(r_1,...,r_N) = 11.498192452501074 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 -1.38983599e+01 -3.04543926e+01 -1.14512954e+01 | -1.38983599e+01 -3.04543926e+01 -1.14512954e+01 1 1.37295444e+01 2.39682467e+01 3.40853087e+00 | 1.37295444e+01 2.39682467e+01 3.40853087e+00 2 1.15191155e+01 -1.65487321e+01 -4.12622889e+00 | 1.15191155e+01 -1.65487321e+01 -4.12622889e+00 3 -1.13503001e+01 2.30348780e+01 1.21689934e+01 | -1.13503001e+01 2.30348780e+01 1.21689934e+01 4 -1.38983599e+01 -3.04543926e+01 -1.14512954e+01 | -1.38983599e+01 -3.04543926e+01 -1.14512954e+01 5 1.37295444e+01 2.39682467e+01 3.40853087e+00 | 1.37295444e+01 2.39682467e+01 3.40853087e+00 6 1.15191155e+01 -1.65487321e+01 -4.12622889e+00 | 1.15191155e+01 -1.65487321e+01 -4.12622889e+00 7 -1.13503001e+01 2.30348780e+01 1.21689934e+01 | -1.13503001e+01 2.30348780e+01 1.21689934e+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.