!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimJungLee_2015_NiAlCo__MO_876687166519_001 Supported species : Al Co Ni 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) = 157.89301824979873 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) = 70.92099049262949 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) = 24.10691158460213 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) = 31.698695462596984 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) = 51.466005711775196 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 = Co, PBC = TTT (Configuration in file "config-Co-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)) = -15.431410756367823 2^p V(r_1,...,r_N) = -15.431410756367622 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 -5.69343932e+00 -1.10350545e+01 -1.34116085e+01 | -5.69343932e+00 -1.10350545e+01 -1.34116085e+01 1 6.68363628e+00 2.97393408e+00 -1.15842084e+01 | 6.68363628e+00 2.97393408e+00 -1.15842084e+01 2 5.80999754e+00 -3.14704996e+00 9.62692309e+00 | 5.80999754e+00 -3.14704996e+00 9.62692309e+00 3 -6.80019450e+00 1.12081704e+01 1.53688938e+01 | -6.80019450e+00 1.12081704e+01 1.53688938e+01 4 -5.69343932e+00 -1.10350545e+01 -1.34116085e+01 | -5.69343932e+00 -1.10350545e+01 -1.34116085e+01 5 6.68363628e+00 2.97393408e+00 -1.15842084e+01 | 6.68363628e+00 2.97393408e+00 -1.15842084e+01 6 5.80999754e+00 -3.14704996e+00 9.62692309e+00 | 5.80999754e+00 -3.14704996e+00 9.62692309e+00 7 -6.80019450e+00 1.12081704e+01 1.53688938e+01 | -6.80019450e+00 1.12081704e+01 1.53688938e+01 8 -5.69343932e+00 -1.10350545e+01 -1.34116085e+01 | -5.69343932e+00 -1.10350545e+01 -1.34116085e+01 9 6.68363628e+00 2.97393408e+00 -1.15842084e+01 | 6.68363628e+00 2.97393408e+00 -1.15842084e+01 10 5.80999754e+00 -3.14704996e+00 9.62692309e+00 | 5.80999754e+00 -3.14704996e+00 9.62692309e+00 11 -6.80019450e+00 1.12081704e+01 1.53688938e+01 | -6.80019450e+00 1.12081704e+01 1.53688938e+01 12 -5.69343932e+00 -1.10350545e+01 -1.34116085e+01 | -5.69343932e+00 -1.10350545e+01 -1.34116085e+01 13 6.68363628e+00 2.97393408e+00 -1.15842084e+01 | 6.68363628e+00 2.97393408e+00 -1.15842084e+01 14 5.80999754e+00 -3.14704996e+00 9.62692309e+00 | 5.80999754e+00 -3.14704996e+00 9.62692309e+00 15 -6.80019450e+00 1.12081704e+01 1.53688938e+01 | -6.80019450e+00 1.12081704e+01 1.53688938e+01 16 -5.69343932e+00 -1.10350545e+01 -1.34116085e+01 | -5.69343932e+00 -1.10350545e+01 -1.34116085e+01 17 6.68363628e+00 2.97393408e+00 -1.15842084e+01 | 6.68363628e+00 2.97393408e+00 -1.15842084e+01 18 5.80999754e+00 -3.14704996e+00 9.62692309e+00 | 5.80999754e+00 -3.14704996e+00 9.62692309e+00 19 -6.80019450e+00 1.12081704e+01 1.53688938e+01 | -6.80019450e+00 1.12081704e+01 1.53688938e+01 20 -5.69343932e+00 -1.10350545e+01 -1.34116085e+01 | -5.69343932e+00 -1.10350545e+01 -1.34116085e+01 21 6.68363628e+00 2.97393408e+00 -1.15842084e+01 | 6.68363628e+00 2.97393408e+00 -1.15842084e+01 22 5.80999754e+00 -3.14704996e+00 9.62692309e+00 | 5.80999754e+00 -3.14704996e+00 9.62692309e+00 23 -6.80019450e+00 1.12081704e+01 1.53688938e+01 | -6.80019450e+00 1.12081704e+01 1.53688938e+01 24 -5.69343932e+00 -1.10350545e+01 -1.34116085e+01 | -5.69343932e+00 -1.10350545e+01 -1.34116085e+01 25 6.68363628e+00 2.97393408e+00 -1.15842084e+01 | 6.68363628e+00 2.97393408e+00 -1.15842084e+01 26 5.80999754e+00 -3.14704996e+00 9.62692309e+00 | 5.80999754e+00 -3.14704996e+00 9.62692309e+00 27 -6.80019450e+00 1.12081704e+01 1.53688938e+01 | -6.80019450e+00 1.12081704e+01 1.53688938e+01 28 -5.69343932e+00 -1.10350545e+01 -1.34116085e+01 | -5.69343932e+00 -1.10350545e+01 -1.34116085e+01 29 6.68363628e+00 2.97393408e+00 -1.15842084e+01 | 6.68363628e+00 2.97393408e+00 -1.15842084e+01 30 5.80999754e+00 -3.14704996e+00 9.62692309e+00 | 5.80999754e+00 -3.14704996e+00 9.62692309e+00 31 -6.80019450e+00 1.12081704e+01 1.53688938e+01 | -6.80019450e+00 1.12081704e+01 1.53688938e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTF (Configuration in file "config-Co-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)) = 2.620653275436492 2^p V(r_1,...,r_N) = 2.6206532754365144 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 -9.65365850e+00 1.89583482e+01 -2.35631544e+01 | -9.65365850e+00 1.89583482e+01 -2.35631544e+01 1 9.06084953e+00 -8.21621635e+00 -1.10311190e+01 | 9.06084953e+00 -8.21621635e+00 -1.10311190e+01 2 1.16131832e+01 9.56162723e+00 1.25832874e+01 | 1.16131832e+01 9.56162723e+00 1.25832874e+01 3 -1.10203742e+01 -2.03037590e+01 2.20109860e+01 | -1.10203742e+01 -2.03037590e+01 2.20109860e+01 4 -9.65365850e+00 1.89583482e+01 -2.35631544e+01 | -9.65365850e+00 1.89583482e+01 -2.35631544e+01 5 9.06084953e+00 -8.21621635e+00 -1.10311190e+01 | 9.06084953e+00 -8.21621635e+00 -1.10311190e+01 6 1.16131832e+01 9.56162723e+00 1.25832874e+01 | 1.16131832e+01 9.56162723e+00 1.25832874e+01 7 -1.10203742e+01 -2.03037590e+01 2.20109860e+01 | -1.10203742e+01 -2.03037590e+01 2.20109860e+01 8 -9.65365850e+00 1.89583482e+01 -2.35631544e+01 | -9.65365850e+00 1.89583482e+01 -2.35631544e+01 9 9.06084953e+00 -8.21621635e+00 -1.10311190e+01 | 9.06084953e+00 -8.21621635e+00 -1.10311190e+01 10 1.16131832e+01 9.56162723e+00 1.25832874e+01 | 1.16131832e+01 9.56162723e+00 1.25832874e+01 11 -1.10203742e+01 -2.03037590e+01 2.20109860e+01 | -1.10203742e+01 -2.03037590e+01 2.20109860e+01 12 -9.65365850e+00 1.89583482e+01 -2.35631544e+01 | -9.65365850e+00 1.89583482e+01 -2.35631544e+01 13 9.06084953e+00 -8.21621635e+00 -1.10311190e+01 | 9.06084953e+00 -8.21621635e+00 -1.10311190e+01 14 1.16131832e+01 9.56162723e+00 1.25832874e+01 | 1.16131832e+01 9.56162723e+00 1.25832874e+01 15 -1.10203742e+01 -2.03037590e+01 2.20109860e+01 | -1.10203742e+01 -2.03037590e+01 2.20109860e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFT (Configuration in file "config-Co-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.900186412920688 2^p V(r_1,...,r_N) = -10.900186412920668 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 -8.40394234e+00 -8.86642958e+00 -6.08243696e+00 | -8.40394234e+00 -8.86642958e+00 -6.08243696e+00 1 -1.14734897e-01 1.47189417e+01 -1.41743033e+01 | -1.14734897e-01 1.47189417e+01 -1.41743033e+01 2 7.29973964e+00 -1.58399712e+01 1.28948782e+01 | 7.29973964e+00 -1.58399712e+01 1.28948782e+01 3 1.21893760e+00 9.98745902e+00 7.36186208e+00 | 1.21893760e+00 9.98745902e+00 7.36186208e+00 4 -8.40394234e+00 -8.86642958e+00 -6.08243696e+00 | -8.40394234e+00 -8.86642958e+00 -6.08243696e+00 5 -1.14734897e-01 1.47189417e+01 -1.41743033e+01 | -1.14734897e-01 1.47189417e+01 -1.41743033e+01 6 7.29973964e+00 -1.58399712e+01 1.28948782e+01 | 7.29973964e+00 -1.58399712e+01 1.28948782e+01 7 1.21893760e+00 9.98745902e+00 7.36186208e+00 | 1.21893760e+00 9.98745902e+00 7.36186208e+00 8 -8.40394234e+00 -8.86642958e+00 -6.08243696e+00 | -8.40394234e+00 -8.86642958e+00 -6.08243696e+00 9 -1.14734897e-01 1.47189417e+01 -1.41743033e+01 | -1.14734897e-01 1.47189417e+01 -1.41743033e+01 10 7.29973964e+00 -1.58399712e+01 1.28948782e+01 | 7.29973964e+00 -1.58399712e+01 1.28948782e+01 11 1.21893760e+00 9.98745902e+00 7.36186208e+00 | 1.21893760e+00 9.98745902e+00 7.36186208e+00 12 -8.40394234e+00 -8.86642958e+00 -6.08243696e+00 | -8.40394234e+00 -8.86642958e+00 -6.08243696e+00 13 -1.14734897e-01 1.47189417e+01 -1.41743033e+01 | -1.14734897e-01 1.47189417e+01 -1.41743033e+01 14 7.29973964e+00 -1.58399712e+01 1.28948782e+01 | 7.29973964e+00 -1.58399712e+01 1.28948782e+01 15 1.21893760e+00 9.98745902e+00 7.36186208e+00 | 1.21893760e+00 9.98745902e+00 7.36186208e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFF (Configuration in file "config-Co-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -14.836843335473572 2^p V(r_1,...,r_N) = -14.836843335473567 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 -1.28195778e+00 -5.44627153e+00 -6.93405137e+00 | -1.28195778e+00 -5.44627153e+00 -6.93405137e+00 1 -3.85714932e-01 2.08454762e+00 -2.47192329e+00 | -3.85714932e-01 2.08454762e+00 -2.47192329e+00 2 -5.66083319e+00 -8.87336491e+00 4.81527068e+00 | -5.66083319e+00 -8.87336491e+00 4.81527068e+00 3 7.32850590e+00 1.22350888e+01 4.59070398e+00 | 7.32850590e+00 1.22350888e+01 4.59070398e+00 4 -1.28195778e+00 -5.44627153e+00 -6.93405137e+00 | -1.28195778e+00 -5.44627153e+00 -6.93405137e+00 5 -3.85714932e-01 2.08454762e+00 -2.47192329e+00 | -3.85714932e-01 2.08454762e+00 -2.47192329e+00 6 -5.66083319e+00 -8.87336491e+00 4.81527068e+00 | -5.66083319e+00 -8.87336491e+00 4.81527068e+00 7 7.32850590e+00 1.22350888e+01 4.59070398e+00 | 7.32850590e+00 1.22350888e+01 4.59070398e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTT (Configuration in file "config-Co-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)) = 29.268286776688203 2^p V(r_1,...,r_N) = 29.26828677668823 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 -2.16194860e+01 -4.52774405e+00 1.68156134e+01 | -2.16194860e+01 -4.52774405e+00 1.68156134e+01 1 1.45574362e+01 9.67491163e+00 1.01486744e+00 | 1.45574362e+01 9.67491163e+00 1.01486744e+00 2 2.33012953e+01 -7.26637225e+00 -1.17585927e+01 | 2.33012953e+01 -7.26637225e+00 -1.17585927e+01 3 -1.62392455e+01 2.11920468e+00 -6.07188810e+00 | -1.62392455e+01 2.11920468e+00 -6.07188810e+00 4 -2.16194860e+01 -4.52774405e+00 1.68156134e+01 | -2.16194860e+01 -4.52774405e+00 1.68156134e+01 5 1.45574362e+01 9.67491163e+00 1.01486744e+00 | 1.45574362e+01 9.67491163e+00 1.01486744e+00 6 2.33012953e+01 -7.26637225e+00 -1.17585927e+01 | 2.33012953e+01 -7.26637225e+00 -1.17585927e+01 7 -1.62392455e+01 2.11920468e+00 -6.07188810e+00 | -1.62392455e+01 2.11920468e+00 -6.07188810e+00 8 -2.16194860e+01 -4.52774405e+00 1.68156134e+01 | -2.16194860e+01 -4.52774405e+00 1.68156134e+01 9 1.45574362e+01 9.67491163e+00 1.01486744e+00 | 1.45574362e+01 9.67491163e+00 1.01486744e+00 10 2.33012953e+01 -7.26637225e+00 -1.17585927e+01 | 2.33012953e+01 -7.26637225e+00 -1.17585927e+01 11 -1.62392455e+01 2.11920468e+00 -6.07188810e+00 | -1.62392455e+01 2.11920468e+00 -6.07188810e+00 12 -2.16194860e+01 -4.52774405e+00 1.68156134e+01 | -2.16194860e+01 -4.52774405e+00 1.68156134e+01 13 1.45574362e+01 9.67491163e+00 1.01486744e+00 | 1.45574362e+01 9.67491163e+00 1.01486744e+00 14 2.33012953e+01 -7.26637225e+00 -1.17585927e+01 | 2.33012953e+01 -7.26637225e+00 -1.17585927e+01 15 -1.62392455e+01 2.11920468e+00 -6.07188810e+00 | -1.62392455e+01 2.11920468e+00 -6.07188810e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTF (Configuration in file "config-Co-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)) = -8.388122852841992 2^p V(r_1,...,r_N) = -8.388122852841997 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 -1.58488394e+01 2.89147170e+00 -1.05864868e+01 | -1.58488394e+01 2.89147170e+00 -1.05864868e+01 1 6.24559242e+00 -6.09203920e+00 -1.13593056e+01 | 6.24559242e+00 -6.09203920e+00 -1.13593056e+01 2 1.58567758e+01 6.32226015e+00 1.46648843e+01 | 1.58567758e+01 6.32226015e+00 1.46648843e+01 3 -6.25352881e+00 -3.12169265e+00 7.28090810e+00 | -6.25352881e+00 -3.12169265e+00 7.28090810e+00 4 -1.58488394e+01 2.89147170e+00 -1.05864868e+01 | -1.58488394e+01 2.89147170e+00 -1.05864868e+01 5 6.24559242e+00 -6.09203920e+00 -1.13593056e+01 | 6.24559242e+00 -6.09203920e+00 -1.13593056e+01 6 1.58567758e+01 6.32226015e+00 1.46648843e+01 | 1.58567758e+01 6.32226015e+00 1.46648843e+01 7 -6.25352881e+00 -3.12169265e+00 7.28090810e+00 | -6.25352881e+00 -3.12169265e+00 7.28090810e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FFT (Configuration in file "config-Co-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)) = -9.144632955485974 2^p V(r_1,...,r_N) = -9.144632955485973 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 -1.10592654e+01 -1.47795043e+01 -3.31881705e+00 | -1.10592654e+01 -1.47795043e+01 -3.31881705e+00 1 1.06202877e+01 1.31778742e+01 -5.15561951e+00 | 1.06202877e+01 1.31778742e+01 -5.15561951e+00 2 5.92949445e+00 -7.07471530e+00 7.22468583e+00 | 5.92949445e+00 -7.07471530e+00 7.22468583e+00 3 -5.49051684e+00 8.67634539e+00 1.24975072e+00 | -5.49051684e+00 8.67634539e+00 1.24975072e+00 4 -1.10592654e+01 -1.47795043e+01 -3.31881705e+00 | -1.10592654e+01 -1.47795043e+01 -3.31881705e+00 5 1.06202877e+01 1.31778742e+01 -5.15561951e+00 | 1.06202877e+01 1.31778742e+01 -5.15561951e+00 6 5.92949445e+00 -7.07471530e+00 7.22468583e+00 | 5.92949445e+00 -7.07471530e+00 7.22468583e+00 7 -5.49051684e+00 8.67634539e+00 1.24975072e+00 | -5.49051684e+00 8.67634539e+00 1.24975072e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17.2907507047439 2^p V(r_1,...,r_N) = 17.290750704743846 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 -7.31558528e+00 -5.75672291e+00 -1.34053681e+01 | -7.31558528e+00 -5.75672291e+00 -1.34053681e+01 1 1.37830212e+01 4.62741969e+00 -7.53357629e+00 | 1.37830212e+01 4.62741969e+00 -7.53357629e+00 2 1.49704822e+01 -1.59602462e+01 1.64059030e+01 | 1.49704822e+01 -1.59602462e+01 1.64059030e+01 3 -2.14379181e+01 1.70895494e+01 4.53304143e+00 | -2.14379181e+01 1.70895494e+01 4.53304143e+00 4 -7.31558528e+00 -5.75672291e+00 -1.34053681e+01 | -7.31558528e+00 -5.75672291e+00 -1.34053681e+01 5 1.37830212e+01 4.62741969e+00 -7.53357629e+00 | 1.37830212e+01 4.62741969e+00 -7.53357629e+00 6 1.49704822e+01 -1.59602462e+01 1.64059030e+01 | 1.49704822e+01 -1.59602462e+01 1.64059030e+01 7 -2.14379181e+01 1.70895494e+01 4.53304143e+00 | -2.14379181e+01 1.70895494e+01 4.53304143e+00 8 -7.31558528e+00 -5.75672291e+00 -1.34053681e+01 | -7.31558528e+00 -5.75672291e+00 -1.34053681e+01 9 1.37830212e+01 4.62741969e+00 -7.53357629e+00 | 1.37830212e+01 4.62741969e+00 -7.53357629e+00 10 1.49704822e+01 -1.59602462e+01 1.64059030e+01 | 1.49704822e+01 -1.59602462e+01 1.64059030e+01 11 -2.14379181e+01 1.70895494e+01 4.53304143e+00 | -2.14379181e+01 1.70895494e+01 4.53304143e+00 12 -7.31558528e+00 -5.75672291e+00 -1.34053681e+01 | -7.31558528e+00 -5.75672291e+00 -1.34053681e+01 13 1.37830212e+01 4.62741969e+00 -7.53357629e+00 | 1.37830212e+01 4.62741969e+00 -7.53357629e+00 14 1.49704822e+01 -1.59602462e+01 1.64059030e+01 | 1.49704822e+01 -1.59602462e+01 1.64059030e+01 15 -2.14379181e+01 1.70895494e+01 4.53304143e+00 | -2.14379181e+01 1.70895494e+01 4.53304143e+00 16 -7.31558528e+00 -5.75672291e+00 -1.34053681e+01 | -7.31558528e+00 -5.75672291e+00 -1.34053681e+01 17 1.37830212e+01 4.62741969e+00 -7.53357629e+00 | 1.37830212e+01 4.62741969e+00 -7.53357629e+00 18 1.49704822e+01 -1.59602462e+01 1.64059030e+01 | 1.49704822e+01 -1.59602462e+01 1.64059030e+01 19 -2.14379181e+01 1.70895494e+01 4.53304143e+00 | -2.14379181e+01 1.70895494e+01 4.53304143e+00 20 -7.31558528e+00 -5.75672291e+00 -1.34053681e+01 | -7.31558528e+00 -5.75672291e+00 -1.34053681e+01 21 1.37830212e+01 4.62741969e+00 -7.53357629e+00 | 1.37830212e+01 4.62741969e+00 -7.53357629e+00 22 1.49704822e+01 -1.59602462e+01 1.64059030e+01 | 1.49704822e+01 -1.59602462e+01 1.64059030e+01 23 -2.14379181e+01 1.70895494e+01 4.53304143e+00 | -2.14379181e+01 1.70895494e+01 4.53304143e+00 24 -7.31558528e+00 -5.75672291e+00 -1.34053681e+01 | -7.31558528e+00 -5.75672291e+00 -1.34053681e+01 25 1.37830212e+01 4.62741969e+00 -7.53357629e+00 | 1.37830212e+01 4.62741969e+00 -7.53357629e+00 26 1.49704822e+01 -1.59602462e+01 1.64059030e+01 | 1.49704822e+01 -1.59602462e+01 1.64059030e+01 27 -2.14379181e+01 1.70895494e+01 4.53304143e+00 | -2.14379181e+01 1.70895494e+01 4.53304143e+00 28 -7.31558528e+00 -5.75672291e+00 -1.34053681e+01 | -7.31558528e+00 -5.75672291e+00 -1.34053681e+01 29 1.37830212e+01 4.62741969e+00 -7.53357629e+00 | 1.37830212e+01 4.62741969e+00 -7.53357629e+00 30 1.49704822e+01 -1.59602462e+01 1.64059030e+01 | 1.49704822e+01 -1.59602462e+01 1.64059030e+01 31 -2.14379181e+01 1.70895494e+01 4.53304143e+00 | -2.14379181e+01 1.70895494e+01 4.53304143e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 23.681479445538987 2^p V(r_1,...,r_N) = 23.681479445538983 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 1.18160852e+01 1.67596840e+01 -2.34439257e+01 | 1.18160852e+01 1.67596840e+01 -2.34439257e+01 1 -1.90881246e+01 -1.22503854e+01 -1.44453371e+01 | -1.90881246e+01 -1.22503854e+01 -1.44453371e+01 2 1.74155615e+01 2.24553927e+01 1.43837054e+01 | 1.74155615e+01 2.24553927e+01 1.43837054e+01 3 -1.01435221e+01 -2.69646913e+01 2.35055574e+01 | -1.01435221e+01 -2.69646913e+01 2.35055574e+01 4 1.18160852e+01 1.67596840e+01 -2.34439257e+01 | 1.18160852e+01 1.67596840e+01 -2.34439257e+01 5 -1.90881246e+01 -1.22503854e+01 -1.44453371e+01 | -1.90881246e+01 -1.22503854e+01 -1.44453371e+01 6 1.74155615e+01 2.24553927e+01 1.43837054e+01 | 1.74155615e+01 2.24553927e+01 1.43837054e+01 7 -1.01435221e+01 -2.69646913e+01 2.35055574e+01 | -1.01435221e+01 -2.69646913e+01 2.35055574e+01 8 1.18160852e+01 1.67596840e+01 -2.34439257e+01 | 1.18160852e+01 1.67596840e+01 -2.34439257e+01 9 -1.90881246e+01 -1.22503854e+01 -1.44453371e+01 | -1.90881246e+01 -1.22503854e+01 -1.44453371e+01 10 1.74155615e+01 2.24553927e+01 1.43837054e+01 | 1.74155615e+01 2.24553927e+01 1.43837054e+01 11 -1.01435221e+01 -2.69646913e+01 2.35055574e+01 | -1.01435221e+01 -2.69646913e+01 2.35055574e+01 12 1.18160852e+01 1.67596840e+01 -2.34439257e+01 | 1.18160852e+01 1.67596840e+01 -2.34439257e+01 13 -1.90881246e+01 -1.22503854e+01 -1.44453371e+01 | -1.90881246e+01 -1.22503854e+01 -1.44453371e+01 14 1.74155615e+01 2.24553927e+01 1.43837054e+01 | 1.74155615e+01 2.24553927e+01 1.43837054e+01 15 -1.01435221e+01 -2.69646913e+01 2.35055574e+01 | -1.01435221e+01 -2.69646913e+01 2.35055574e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -17.59820743736647 2^p V(r_1,...,r_N) = -17.598207437366447 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 -2.42212898e+00 -1.34407806e+01 -3.80416914e+00 | -2.42212898e+00 -1.34407806e+01 -3.80416914e+00 1 1.79559929e+01 1.08105139e+01 -1.19704634e+01 | 1.79559929e+01 1.08105139e+01 -1.19704634e+01 2 -2.01201424e+00 -7.77331469e+00 2.20951968e+00 | -2.01201424e+00 -7.77331469e+00 2.20951968e+00 3 -1.35218497e+01 1.04035813e+01 1.35651128e+01 | -1.35218497e+01 1.04035813e+01 1.35651128e+01 4 -2.42212898e+00 -1.34407806e+01 -3.80416914e+00 | -2.42212898e+00 -1.34407806e+01 -3.80416914e+00 5 1.79559929e+01 1.08105139e+01 -1.19704634e+01 | 1.79559929e+01 1.08105139e+01 -1.19704634e+01 6 -2.01201424e+00 -7.77331469e+00 2.20951968e+00 | -2.01201424e+00 -7.77331469e+00 2.20951968e+00 7 -1.35218497e+01 1.04035813e+01 1.35651128e+01 | -1.35218497e+01 1.04035813e+01 1.35651128e+01 8 -2.42212898e+00 -1.34407806e+01 -3.80416914e+00 | -2.42212898e+00 -1.34407806e+01 -3.80416914e+00 9 1.79559929e+01 1.08105139e+01 -1.19704634e+01 | 1.79559929e+01 1.08105139e+01 -1.19704634e+01 10 -2.01201424e+00 -7.77331469e+00 2.20951968e+00 | -2.01201424e+00 -7.77331469e+00 2.20951968e+00 11 -1.35218497e+01 1.04035813e+01 1.35651128e+01 | -1.35218497e+01 1.04035813e+01 1.35651128e+01 12 -2.42212898e+00 -1.34407806e+01 -3.80416914e+00 | -2.42212898e+00 -1.34407806e+01 -3.80416914e+00 13 1.79559929e+01 1.08105139e+01 -1.19704634e+01 | 1.79559929e+01 1.08105139e+01 -1.19704634e+01 14 -2.01201424e+00 -7.77331469e+00 2.20951968e+00 | -2.01201424e+00 -7.77331469e+00 2.20951968e+00 15 -1.35218497e+01 1.04035813e+01 1.35651128e+01 | -1.35218497e+01 1.04035813e+01 1.35651128e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -17.534024851574728 2^p V(r_1,...,r_N) = -17.534024851574728 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 -1.13767437e+00 -7.00531321e+00 -4.07378197e+00 | -1.13767437e+00 -7.00531321e+00 -4.07378197e+00 1 5.43719261e+00 5.45981253e+00 -7.19457305e+00 | 5.43719261e+00 5.45981253e+00 -7.19457305e+00 2 -1.79374756e+00 -4.21072152e+00 3.77616501e+00 | -1.79374756e+00 -4.21072152e+00 3.77616501e+00 3 -2.50577067e+00 5.75622221e+00 7.49219000e+00 | -2.50577067e+00 5.75622221e+00 7.49219000e+00 4 -1.13767437e+00 -7.00531321e+00 -4.07378197e+00 | -1.13767437e+00 -7.00531321e+00 -4.07378197e+00 5 5.43719261e+00 5.45981253e+00 -7.19457305e+00 | 5.43719261e+00 5.45981253e+00 -7.19457305e+00 6 -1.79374756e+00 -4.21072152e+00 3.77616501e+00 | -1.79374756e+00 -4.21072152e+00 3.77616501e+00 7 -2.50577067e+00 5.75622221e+00 7.49219000e+00 | -2.50577067e+00 5.75622221e+00 7.49219000e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -15.459462536733119 2^p V(r_1,...,r_N) = -15.459462536733112 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 -9.97897318e+00 1.02606730e+01 2.54339675e+00 | -9.97897318e+00 1.02606730e+01 2.54339675e+00 1 2.11093412e+01 -4.05451115e+00 1.48848082e+01 | 2.11093412e+01 -4.05451115e+00 1.48848082e+01 2 8.61023758e+00 1.36691251e+00 -5.28197209e+00 | 8.61023758e+00 1.36691251e+00 -5.28197209e+00 3 -1.97406056e+01 -7.57307440e+00 -1.21462328e+01 | -1.97406056e+01 -7.57307440e+00 -1.21462328e+01 4 -9.97897318e+00 1.02606730e+01 2.54339675e+00 | -9.97897318e+00 1.02606730e+01 2.54339675e+00 5 2.11093412e+01 -4.05451115e+00 1.48848082e+01 | 2.11093412e+01 -4.05451115e+00 1.48848082e+01 6 8.61023758e+00 1.36691251e+00 -5.28197209e+00 | 8.61023758e+00 1.36691251e+00 -5.28197209e+00 7 -1.97406056e+01 -7.57307440e+00 -1.21462328e+01 | -1.97406056e+01 -7.57307440e+00 -1.21462328e+01 8 -9.97897318e+00 1.02606730e+01 2.54339675e+00 | -9.97897318e+00 1.02606730e+01 2.54339675e+00 9 2.11093412e+01 -4.05451115e+00 1.48848082e+01 | 2.11093412e+01 -4.05451115e+00 1.48848082e+01 10 8.61023758e+00 1.36691251e+00 -5.28197209e+00 | 8.61023758e+00 1.36691251e+00 -5.28197209e+00 11 -1.97406056e+01 -7.57307440e+00 -1.21462328e+01 | -1.97406056e+01 -7.57307440e+00 -1.21462328e+01 12 -9.97897318e+00 1.02606730e+01 2.54339675e+00 | -9.97897318e+00 1.02606730e+01 2.54339675e+00 13 2.11093412e+01 -4.05451115e+00 1.48848082e+01 | 2.11093412e+01 -4.05451115e+00 1.48848082e+01 14 8.61023758e+00 1.36691251e+00 -5.28197209e+00 | 8.61023758e+00 1.36691251e+00 -5.28197209e+00 15 -1.97406056e+01 -7.57307440e+00 -1.21462328e+01 | -1.97406056e+01 -7.57307440e+00 -1.21462328e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 51.01227819705083 2^p V(r_1,...,r_N) = 51.012278197050826 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 -2.66866379e+01 -1.39360512e+01 -3.78224880e+01 | -2.66866379e+01 -1.39360512e+01 -3.78224880e+01 1 2.19101223e+01 -3.32165575e+01 -4.44024704e+01 | 2.19101223e+01 -3.32165575e+01 -4.44024704e+01 2 2.47380227e+01 2.69697049e+01 4.76860796e+01 | 2.47380227e+01 2.69697049e+01 4.76860796e+01 3 -1.99615070e+01 2.01829038e+01 3.45388788e+01 | -1.99615070e+01 2.01829038e+01 3.45388788e+01 4 -2.66866379e+01 -1.39360512e+01 -3.78224880e+01 | -2.66866379e+01 -1.39360512e+01 -3.78224880e+01 5 2.19101223e+01 -3.32165575e+01 -4.44024704e+01 | 2.19101223e+01 -3.32165575e+01 -4.44024704e+01 6 2.47380227e+01 2.69697049e+01 4.76860796e+01 | 2.47380227e+01 2.69697049e+01 4.76860796e+01 7 -1.99615070e+01 2.01829038e+01 3.45388788e+01 | -1.99615070e+01 2.01829038e+01 3.45388788e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -16.88725392119913 2^p V(r_1,...,r_N) = -16.88725392119912 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 -3.79301142e+00 -9.24802353e+00 -6.32232913e+00 | -3.79301142e+00 -9.24802353e+00 -6.32232913e+00 1 6.83818768e+00 5.27010457e+00 -5.28058361e+00 | 6.83818768e+00 5.27010457e+00 -5.28058361e+00 2 2.53133461e+00 -4.21904795e+00 2.70317479e+00 | 2.53133461e+00 -4.21904795e+00 2.70317479e+00 3 -5.57651087e+00 8.19696691e+00 8.89973795e+00 | -5.57651087e+00 8.19696691e+00 8.89973795e+00 4 -3.79301142e+00 -9.24802353e+00 -6.32232913e+00 | -3.79301142e+00 -9.24802353e+00 -6.32232913e+00 5 6.83818768e+00 5.27010457e+00 -5.28058361e+00 | 6.83818768e+00 5.27010457e+00 -5.28058361e+00 6 2.53133461e+00 -4.21904795e+00 2.70317479e+00 | 2.53133461e+00 -4.21904795e+00 2.70317479e+00 7 -5.57651087e+00 8.19696691e+00 8.89973795e+00 | -5.57651087e+00 8.19696691e+00 8.89973795e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = TTT (Configuration in file "config-AlCoNi-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)) = 167.05221443392026 2^p V(r_1,...,r_N) = 167.05221443392017 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 1.34887511e+01 3.55298054e+01 1.85744684e+01 | 1.34887511e+01 3.55298054e+01 1.85744684e+01 1 -1.94137866e+01 -3.37455861e+01 3.39896695e+01 | -1.94137866e+01 -3.37455861e+01 3.39896695e+01 2 -2.98310390e+01 4.02265006e+01 -2.17312418e+01 | -2.98310390e+01 4.02265006e+01 -2.17312418e+01 3 3.57560745e+01 -4.20107199e+01 -3.08328961e+01 | 3.57560745e+01 -4.20107199e+01 -3.08328961e+01 4 1.34887511e+01 3.55298054e+01 1.85744684e+01 | 1.34887511e+01 3.55298054e+01 1.85744684e+01 5 -1.94137866e+01 -3.37455861e+01 3.39896695e+01 | -1.94137866e+01 -3.37455861e+01 3.39896695e+01 6 -2.98310390e+01 4.02265006e+01 -2.17312418e+01 | -2.98310390e+01 4.02265006e+01 -2.17312418e+01 7 3.57560745e+01 -4.20107199e+01 -3.08328961e+01 | 3.57560745e+01 -4.20107199e+01 -3.08328961e+01 8 1.34887511e+01 3.55298054e+01 1.85744684e+01 | 1.34887511e+01 3.55298054e+01 1.85744684e+01 9 -1.94137866e+01 -3.37455861e+01 3.39896695e+01 | -1.94137866e+01 -3.37455861e+01 3.39896695e+01 10 -2.98310390e+01 4.02265006e+01 -2.17312418e+01 | -2.98310390e+01 4.02265006e+01 -2.17312418e+01 11 3.57560745e+01 -4.20107199e+01 -3.08328961e+01 | 3.57560745e+01 -4.20107199e+01 -3.08328961e+01 12 1.34887511e+01 3.55298054e+01 1.85744684e+01 | 1.34887511e+01 3.55298054e+01 1.85744684e+01 13 -1.94137866e+01 -3.37455861e+01 3.39896695e+01 | -1.94137866e+01 -3.37455861e+01 3.39896695e+01 14 -2.98310390e+01 4.02265006e+01 -2.17312418e+01 | -2.98310390e+01 4.02265006e+01 -2.17312418e+01 15 3.57560745e+01 -4.20107199e+01 -3.08328961e+01 | 3.57560745e+01 -4.20107199e+01 -3.08328961e+01 16 1.34887511e+01 3.55298054e+01 1.85744684e+01 | 1.34887511e+01 3.55298054e+01 1.85744684e+01 17 -1.94137866e+01 -3.37455861e+01 3.39896695e+01 | -1.94137866e+01 -3.37455861e+01 3.39896695e+01 18 -2.98310390e+01 4.02265006e+01 -2.17312418e+01 | -2.98310390e+01 4.02265006e+01 -2.17312418e+01 19 3.57560745e+01 -4.20107199e+01 -3.08328961e+01 | 3.57560745e+01 -4.20107199e+01 -3.08328961e+01 20 1.34887511e+01 3.55298054e+01 1.85744684e+01 | 1.34887511e+01 3.55298054e+01 1.85744684e+01 21 -1.94137866e+01 -3.37455861e+01 3.39896695e+01 | -1.94137866e+01 -3.37455861e+01 3.39896695e+01 22 -2.98310390e+01 4.02265006e+01 -2.17312418e+01 | -2.98310390e+01 4.02265006e+01 -2.17312418e+01 23 3.57560745e+01 -4.20107199e+01 -3.08328961e+01 | 3.57560745e+01 -4.20107199e+01 -3.08328961e+01 24 1.34887511e+01 3.55298054e+01 1.85744684e+01 | 1.34887511e+01 3.55298054e+01 1.85744684e+01 25 -1.94137866e+01 -3.37455861e+01 3.39896695e+01 | -1.94137866e+01 -3.37455861e+01 3.39896695e+01 26 -2.98310390e+01 4.02265006e+01 -2.17312418e+01 | -2.98310390e+01 4.02265006e+01 -2.17312418e+01 27 3.57560745e+01 -4.20107199e+01 -3.08328961e+01 | 3.57560745e+01 -4.20107199e+01 -3.08328961e+01 28 1.34887511e+01 3.55298054e+01 1.85744684e+01 | 1.34887511e+01 3.55298054e+01 1.85744684e+01 29 -1.94137866e+01 -3.37455861e+01 3.39896695e+01 | -1.94137866e+01 -3.37455861e+01 3.39896695e+01 30 -2.98310390e+01 4.02265006e+01 -2.17312418e+01 | -2.98310390e+01 4.02265006e+01 -2.17312418e+01 31 3.57560745e+01 -4.20107199e+01 -3.08328961e+01 | 3.57560745e+01 -4.20107199e+01 -3.08328961e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = TTF (Configuration in file "config-AlCoNi-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)) = 2.8760567642963926 2^p V(r_1,...,r_N) = 2.8760567642963806 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 -2.40079938e+00 5.46458009e+00 -8.99135661e+00 | -2.40079938e+00 5.46458009e+00 -8.99135661e+00 1 4.36814234e+00 -9.63388163e+00 -1.31474597e+01 | 4.36814234e+00 -9.63388163e+00 -1.31474597e+01 2 1.88346048e+01 -7.68256571e+00 1.27789510e+01 | 1.88346048e+01 -7.68256571e+00 1.27789510e+01 3 -2.08019478e+01 1.18518672e+01 9.35986537e+00 | -2.08019478e+01 1.18518672e+01 9.35986537e+00 4 -2.40079938e+00 5.46458009e+00 -8.99135661e+00 | -2.40079938e+00 5.46458009e+00 -8.99135661e+00 5 4.36814234e+00 -9.63388163e+00 -1.31474597e+01 | 4.36814234e+00 -9.63388163e+00 -1.31474597e+01 6 1.88346048e+01 -7.68256571e+00 1.27789510e+01 | 1.88346048e+01 -7.68256571e+00 1.27789510e+01 7 -2.08019478e+01 1.18518672e+01 9.35986537e+00 | -2.08019478e+01 1.18518672e+01 9.35986537e+00 8 -2.40079938e+00 5.46458009e+00 -8.99135661e+00 | -2.40079938e+00 5.46458009e+00 -8.99135661e+00 9 4.36814234e+00 -9.63388163e+00 -1.31474597e+01 | 4.36814234e+00 -9.63388163e+00 -1.31474597e+01 10 1.88346048e+01 -7.68256571e+00 1.27789510e+01 | 1.88346048e+01 -7.68256571e+00 1.27789510e+01 11 -2.08019478e+01 1.18518672e+01 9.35986537e+00 | -2.08019478e+01 1.18518672e+01 9.35986537e+00 12 -2.40079938e+00 5.46458009e+00 -8.99135661e+00 | -2.40079938e+00 5.46458009e+00 -8.99135661e+00 13 4.36814234e+00 -9.63388163e+00 -1.31474597e+01 | 4.36814234e+00 -9.63388163e+00 -1.31474597e+01 14 1.88346048e+01 -7.68256571e+00 1.27789510e+01 | 1.88346048e+01 -7.68256571e+00 1.27789510e+01 15 -2.08019478e+01 1.18518672e+01 9.35986537e+00 | -2.08019478e+01 1.18518672e+01 9.35986537e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = TFT (Configuration in file "config-AlCoNi-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.777843897235297 2^p V(r_1,...,r_N) = -10.777843897235291 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 -2.84525206e+00 -4.36269837e+00 9.50810028e+00 | -2.84525206e+00 -4.36269837e+00 9.50810028e+00 1 -2.62953064e+00 8.26095945e+00 1.41129030e+01 | -2.62953064e+00 8.26095945e+00 1.41129030e+01 2 1.86989165e+00 -1.36996604e+01 -1.15296463e+01 | 1.86989165e+00 -1.36996604e+01 -1.15296463e+01 3 3.60489105e+00 9.80139934e+00 -1.20913570e+01 | 3.60489105e+00 9.80139934e+00 -1.20913570e+01 4 -2.84525206e+00 -4.36269837e+00 9.50810028e+00 | -2.84525206e+00 -4.36269837e+00 9.50810028e+00 5 -2.62953064e+00 8.26095945e+00 1.41129030e+01 | -2.62953064e+00 8.26095945e+00 1.41129030e+01 6 1.86989165e+00 -1.36996604e+01 -1.15296463e+01 | 1.86989165e+00 -1.36996604e+01 -1.15296463e+01 7 3.60489105e+00 9.80139934e+00 -1.20913570e+01 | 3.60489105e+00 9.80139934e+00 -1.20913570e+01 8 -2.84525206e+00 -4.36269837e+00 9.50810028e+00 | -2.84525206e+00 -4.36269837e+00 9.50810028e+00 9 -2.62953064e+00 8.26095945e+00 1.41129030e+01 | -2.62953064e+00 8.26095945e+00 1.41129030e+01 10 1.86989165e+00 -1.36996604e+01 -1.15296463e+01 | 1.86989165e+00 -1.36996604e+01 -1.15296463e+01 11 3.60489105e+00 9.80139934e+00 -1.20913570e+01 | 3.60489105e+00 9.80139934e+00 -1.20913570e+01 12 -2.84525206e+00 -4.36269837e+00 9.50810028e+00 | -2.84525206e+00 -4.36269837e+00 9.50810028e+00 13 -2.62953064e+00 8.26095945e+00 1.41129030e+01 | -2.62953064e+00 8.26095945e+00 1.41129030e+01 14 1.86989165e+00 -1.36996604e+01 -1.15296463e+01 | 1.86989165e+00 -1.36996604e+01 -1.15296463e+01 15 3.60489105e+00 9.80139934e+00 -1.20913570e+01 | 3.60489105e+00 9.80139934e+00 -1.20913570e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = TFF (Configuration in file "config-AlCoNi-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)) = 1.7484507871980506 2^p V(r_1,...,r_N) = 1.7484507871980484 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 -9.76984164e+00 -9.28760993e+00 -1.40469870e+01 | -9.76984164e+00 -9.28760993e+00 -1.40469870e+01 1 6.99674876e+00 1.37219810e+01 -1.90633212e+01 | 6.99674876e+00 1.37219810e+01 -1.90633212e+01 2 1.18391979e+01 -1.56352180e+01 1.87964211e+01 | 1.18391979e+01 -1.56352180e+01 1.87964211e+01 3 -9.06610498e+00 1.12008469e+01 1.43138871e+01 | -9.06610498e+00 1.12008469e+01 1.43138871e+01 4 -9.76984164e+00 -9.28760993e+00 -1.40469870e+01 | -9.76984164e+00 -9.28760993e+00 -1.40469870e+01 5 6.99674876e+00 1.37219810e+01 -1.90633212e+01 | 6.99674876e+00 1.37219810e+01 -1.90633212e+01 6 1.18391979e+01 -1.56352180e+01 1.87964211e+01 | 1.18391979e+01 -1.56352180e+01 1.87964211e+01 7 -9.06610498e+00 1.12008469e+01 1.43138871e+01 | -9.06610498e+00 1.12008469e+01 1.43138871e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = FTT (Configuration in file "config-AlCoNi-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)) = 52.02045818981421 2^p V(r_1,...,r_N) = 52.02045818981441 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 -3.45896144e+01 -1.39502118e+01 5.02493861e+00 | -3.45896144e+01 -1.39502118e+01 5.02493861e+00 1 3.86830841e+01 2.87789242e+01 -9.41264228e+00 | 3.86830841e+01 2.87789242e+01 -9.41264228e+00 2 1.96840442e+01 -2.17630683e+01 1.92309891e+01 | 1.96840442e+01 -2.17630683e+01 1.92309891e+01 3 -2.37775139e+01 6.93435588e+00 -1.48432854e+01 | -2.37775139e+01 6.93435588e+00 -1.48432854e+01 4 -3.45896144e+01 -1.39502118e+01 5.02493861e+00 | -3.45896144e+01 -1.39502118e+01 5.02493861e+00 5 3.86830841e+01 2.87789242e+01 -9.41264228e+00 | 3.86830841e+01 2.87789242e+01 -9.41264228e+00 6 1.96840442e+01 -2.17630683e+01 1.92309891e+01 | 1.96840442e+01 -2.17630683e+01 1.92309891e+01 7 -2.37775139e+01 6.93435588e+00 -1.48432854e+01 | -2.37775139e+01 6.93435588e+00 -1.48432854e+01 8 -3.45896144e+01 -1.39502118e+01 5.02493861e+00 | -3.45896144e+01 -1.39502118e+01 5.02493861e+00 9 3.86830841e+01 2.87789242e+01 -9.41264228e+00 | 3.86830841e+01 2.87789242e+01 -9.41264228e+00 10 1.96840442e+01 -2.17630683e+01 1.92309891e+01 | 1.96840442e+01 -2.17630683e+01 1.92309891e+01 11 -2.37775139e+01 6.93435588e+00 -1.48432854e+01 | -2.37775139e+01 6.93435588e+00 -1.48432854e+01 12 -3.45896144e+01 -1.39502118e+01 5.02493861e+00 | -3.45896144e+01 -1.39502118e+01 5.02493861e+00 13 3.86830841e+01 2.87789242e+01 -9.41264228e+00 | 3.86830841e+01 2.87789242e+01 -9.41264228e+00 14 1.96840442e+01 -2.17630683e+01 1.92309891e+01 | 1.96840442e+01 -2.17630683e+01 1.92309891e+01 15 -2.37775139e+01 6.93435588e+00 -1.48432854e+01 | -2.37775139e+01 6.93435588e+00 -1.48432854e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = FTF (Configuration in file "config-AlCoNi-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.7426647732780658 2^p V(r_1,...,r_N) = 0.7426647732780818 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 -2.02798855e+01 2.04411006e+01 -1.10204862e+01 | -2.02798855e+01 2.04411006e+01 -1.10204862e+01 1 2.68383245e+01 -1.65333654e+01 -1.13884458e+01 | 2.68383245e+01 -1.65333654e+01 -1.13884458e+01 2 5.67764795e+00 5.26568875e+00 4.31295222e+00 | 5.67764795e+00 5.26568875e+00 4.31295222e+00 3 -1.22360869e+01 -9.17342399e+00 1.80959798e+01 | -1.22360869e+01 -9.17342399e+00 1.80959798e+01 4 -2.02798855e+01 2.04411006e+01 -1.10204862e+01 | -2.02798855e+01 2.04411006e+01 -1.10204862e+01 5 2.68383245e+01 -1.65333654e+01 -1.13884458e+01 | 2.68383245e+01 -1.65333654e+01 -1.13884458e+01 6 5.67764795e+00 5.26568875e+00 4.31295222e+00 | 5.67764795e+00 5.26568875e+00 4.31295222e+00 7 -1.22360869e+01 -9.17342399e+00 1.80959798e+01 | -1.22360869e+01 -9.17342399e+00 1.80959798e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = FFT (Configuration in file "config-AlCoNi-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)) = 26.338017106348328 2^p V(r_1,...,r_N) = 26.338017106348342 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 -1.63921053e+01 -2.32211196e+01 1.65029608e+01 | -1.63921053e+01 -2.32211196e+01 1.65029608e+01 1 1.27613071e+01 1.69369805e+01 5.47915948e+00 | 1.27613071e+01 1.69369805e+01 5.47915948e+00 2 3.81495215e+01 -2.65610130e+01 -1.07593120e+01 | 3.81495215e+01 -2.65610130e+01 -1.07593120e+01 3 -3.45187233e+01 3.28451521e+01 -1.12228082e+01 | -3.45187233e+01 3.28451521e+01 -1.12228082e+01 4 -1.63921053e+01 -2.32211196e+01 1.65029608e+01 | -1.63921053e+01 -2.32211196e+01 1.65029608e+01 5 1.27613071e+01 1.69369805e+01 5.47915948e+00 | 1.27613071e+01 1.69369805e+01 5.47915948e+00 6 3.81495215e+01 -2.65610130e+01 -1.07593120e+01 | 3.81495215e+01 -2.65610130e+01 -1.07593120e+01 7 -3.45187233e+01 3.28451521e+01 -1.12228082e+01 | -3.45187233e+01 3.28451521e+01 -1.12228082e+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.