!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 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)) = 235.38566770914832 2^p V(r_1,...,r_N) = 235.38566770915287 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 1.50037825e+01 -3.20511078e+01 -1.00381509e+01 | 1.50037825e+01 -3.20511078e+01 -1.00381509e+01 1 -2.41009318e+01 2.52941272e+01 4.60310731e+00 | -2.41009318e+01 2.52941272e+01 4.60310731e+00 2 -3.61507035e+00 -1.90780219e+01 -7.51571817e+00 | -3.61507035e+00 -1.90780219e+01 -7.51571817e+00 3 1.27122197e+01 2.58350025e+01 1.29507617e+01 | 1.27122197e+01 2.58350025e+01 1.29507617e+01 4 1.50037825e+01 -3.20511078e+01 -1.00381509e+01 | 1.50037825e+01 -3.20511078e+01 -1.00381509e+01 5 -2.41009318e+01 2.52941272e+01 4.60310731e+00 | -2.41009318e+01 2.52941272e+01 4.60310731e+00 6 -3.61507035e+00 -1.90780219e+01 -7.51571817e+00 | -3.61507035e+00 -1.90780219e+01 -7.51571817e+00 7 1.27122197e+01 2.58350025e+01 1.29507617e+01 | 1.27122197e+01 2.58350025e+01 1.29507617e+01 8 1.50037825e+01 -3.20511078e+01 -1.00381509e+01 | 1.50037825e+01 -3.20511078e+01 -1.00381509e+01 9 -2.41009318e+01 2.52941272e+01 4.60310731e+00 | -2.41009318e+01 2.52941272e+01 4.60310731e+00 10 -3.61507035e+00 -1.90780219e+01 -7.51571817e+00 | -3.61507035e+00 -1.90780219e+01 -7.51571817e+00 11 1.27122197e+01 2.58350025e+01 1.29507617e+01 | 1.27122197e+01 2.58350025e+01 1.29507617e+01 12 1.50037825e+01 -3.20511078e+01 -1.00381509e+01 | 1.50037825e+01 -3.20511078e+01 -1.00381509e+01 13 -2.41009318e+01 2.52941272e+01 4.60310731e+00 | -2.41009318e+01 2.52941272e+01 4.60310731e+00 14 -3.61507035e+00 -1.90780219e+01 -7.51571817e+00 | -3.61507035e+00 -1.90780219e+01 -7.51571817e+00 15 1.27122197e+01 2.58350025e+01 1.29507617e+01 | 1.27122197e+01 2.58350025e+01 1.29507617e+01 16 1.50037825e+01 -3.20511078e+01 -1.00381509e+01 | 1.50037825e+01 -3.20511078e+01 -1.00381509e+01 17 -2.41009318e+01 2.52941272e+01 4.60310731e+00 | -2.41009318e+01 2.52941272e+01 4.60310731e+00 18 -3.61507035e+00 -1.90780219e+01 -7.51571817e+00 | -3.61507035e+00 -1.90780219e+01 -7.51571817e+00 19 1.27122197e+01 2.58350025e+01 1.29507617e+01 | 1.27122197e+01 2.58350025e+01 1.29507617e+01 20 1.50037825e+01 -3.20511078e+01 -1.00381509e+01 | 1.50037825e+01 -3.20511078e+01 -1.00381509e+01 21 -2.41009318e+01 2.52941272e+01 4.60310731e+00 | -2.41009318e+01 2.52941272e+01 4.60310731e+00 22 -3.61507035e+00 -1.90780219e+01 -7.51571817e+00 | -3.61507035e+00 -1.90780219e+01 -7.51571817e+00 23 1.27122197e+01 2.58350025e+01 1.29507617e+01 | 1.27122197e+01 2.58350025e+01 1.29507617e+01 24 1.50037825e+01 -3.20511078e+01 -1.00381509e+01 | 1.50037825e+01 -3.20511078e+01 -1.00381509e+01 25 -2.41009318e+01 2.52941272e+01 4.60310731e+00 | -2.41009318e+01 2.52941272e+01 4.60310731e+00 26 -3.61507035e+00 -1.90780219e+01 -7.51571817e+00 | -3.61507035e+00 -1.90780219e+01 -7.51571817e+00 27 1.27122197e+01 2.58350025e+01 1.29507617e+01 | 1.27122197e+01 2.58350025e+01 1.29507617e+01 28 1.50037825e+01 -3.20511078e+01 -1.00381509e+01 | 1.50037825e+01 -3.20511078e+01 -1.00381509e+01 29 -2.41009318e+01 2.52941272e+01 4.60310731e+00 | -2.41009318e+01 2.52941272e+01 4.60310731e+00 30 -3.61507035e+00 -1.90780219e+01 -7.51571817e+00 | -3.61507035e+00 -1.90780219e+01 -7.51571817e+00 31 1.27122197e+01 2.58350025e+01 1.29507617e+01 | 1.27122197e+01 2.58350025e+01 1.29507617e+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)) = 116.77380285063217 2^p V(r_1,...,r_N) = 116.77380285063276 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 2.73479301e+01 3.88366873e+01 -3.27767390e+01 | 2.73479301e+01 3.88366873e+01 -3.27767390e+01 1 -3.68643529e+01 -1.88249112e+01 -3.11715255e+01 | -3.68643529e+01 -1.88249112e+01 -3.11715255e+01 2 -1.86174514e+01 -1.40629274e+01 2.17346796e+01 | -1.86174514e+01 -1.40629274e+01 2.17346796e+01 3 2.81338743e+01 -5.94884868e+00 4.22135850e+01 | 2.81338743e+01 -5.94884868e+00 4.22135850e+01 4 2.73479301e+01 3.88366873e+01 -3.27767390e+01 | 2.73479301e+01 3.88366873e+01 -3.27767390e+01 5 -3.68643529e+01 -1.88249112e+01 -3.11715255e+01 | -3.68643529e+01 -1.88249112e+01 -3.11715255e+01 6 -1.86174514e+01 -1.40629274e+01 2.17346796e+01 | -1.86174514e+01 -1.40629274e+01 2.17346796e+01 7 2.81338743e+01 -5.94884868e+00 4.22135850e+01 | 2.81338743e+01 -5.94884868e+00 4.22135850e+01 8 2.73479301e+01 3.88366873e+01 -3.27767390e+01 | 2.73479301e+01 3.88366873e+01 -3.27767390e+01 9 -3.68643529e+01 -1.88249112e+01 -3.11715255e+01 | -3.68643529e+01 -1.88249112e+01 -3.11715255e+01 10 -1.86174514e+01 -1.40629274e+01 2.17346796e+01 | -1.86174514e+01 -1.40629274e+01 2.17346796e+01 11 2.81338743e+01 -5.94884868e+00 4.22135850e+01 | 2.81338743e+01 -5.94884868e+00 4.22135850e+01 12 2.73479301e+01 3.88366873e+01 -3.27767390e+01 | 2.73479301e+01 3.88366873e+01 -3.27767390e+01 13 -3.68643529e+01 -1.88249112e+01 -3.11715255e+01 | -3.68643529e+01 -1.88249112e+01 -3.11715255e+01 14 -1.86174514e+01 -1.40629274e+01 2.17346796e+01 | -1.86174514e+01 -1.40629274e+01 2.17346796e+01 15 2.81338743e+01 -5.94884868e+00 4.22135850e+01 | 2.81338743e+01 -5.94884868e+00 4.22135850e+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)) = 102.72433623388706 2^p V(r_1,...,r_N) = 102.72433623388741 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 1.61423726e+01 -2.98780083e+01 -1.83095450e+01 | 1.61423726e+01 -2.98780083e+01 -1.83095450e+01 1 -2.32411071e+01 2.52730735e+01 -4.20809657e+00 | -2.32411071e+01 2.52730735e+01 -4.20809657e+00 2 -2.36434215e+01 -3.15894044e+01 9.70571340e+00 | -2.36434215e+01 -3.15894044e+01 9.70571340e+00 3 3.07421560e+01 3.61943392e+01 1.28119282e+01 | 3.07421560e+01 3.61943392e+01 1.28119282e+01 4 1.61423726e+01 -2.98780083e+01 -1.83095450e+01 | 1.61423726e+01 -2.98780083e+01 -1.83095450e+01 5 -2.32411071e+01 2.52730735e+01 -4.20809657e+00 | -2.32411071e+01 2.52730735e+01 -4.20809657e+00 6 -2.36434215e+01 -3.15894044e+01 9.70571340e+00 | -2.36434215e+01 -3.15894044e+01 9.70571340e+00 7 3.07421560e+01 3.61943392e+01 1.28119282e+01 | 3.07421560e+01 3.61943392e+01 1.28119282e+01 8 1.61423726e+01 -2.98780083e+01 -1.83095450e+01 | 1.61423726e+01 -2.98780083e+01 -1.83095450e+01 9 -2.32411071e+01 2.52730735e+01 -4.20809657e+00 | -2.32411071e+01 2.52730735e+01 -4.20809657e+00 10 -2.36434215e+01 -3.15894044e+01 9.70571340e+00 | -2.36434215e+01 -3.15894044e+01 9.70571340e+00 11 3.07421560e+01 3.61943392e+01 1.28119282e+01 | 3.07421560e+01 3.61943392e+01 1.28119282e+01 12 1.61423726e+01 -2.98780083e+01 -1.83095450e+01 | 1.61423726e+01 -2.98780083e+01 -1.83095450e+01 13 -2.32411071e+01 2.52730735e+01 -4.20809657e+00 | -2.32411071e+01 2.52730735e+01 -4.20809657e+00 14 -2.36434215e+01 -3.15894044e+01 9.70571340e+00 | -2.36434215e+01 -3.15894044e+01 9.70571340e+00 15 3.07421560e+01 3.61943392e+01 1.28119282e+01 | 3.07421560e+01 3.61943392e+01 1.28119282e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 53.41003673021843 2^p V(r_1,...,r_N) = 53.41003673021848 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 1.71168446e+01 -3.42885766e+01 -2.48420909e+01 | 1.71168446e+01 -3.42885766e+01 -2.48420909e+01 1 -2.23505787e+01 2.87615372e+01 -2.13964967e+01 | -2.23505787e+01 2.87615372e+01 -2.13964967e+01 2 -1.78855902e+01 -2.56618881e+01 2.29602004e+01 | -1.78855902e+01 -2.56618881e+01 2.29602004e+01 3 2.31193243e+01 3.11889275e+01 2.32783872e+01 | 2.31193243e+01 3.11889275e+01 2.32783872e+01 4 1.71168446e+01 -3.42885766e+01 -2.48420909e+01 | 1.71168446e+01 -3.42885766e+01 -2.48420909e+01 5 -2.23505787e+01 2.87615372e+01 -2.13964967e+01 | -2.23505787e+01 2.87615372e+01 -2.13964967e+01 6 -1.78855902e+01 -2.56618881e+01 2.29602004e+01 | -1.78855902e+01 -2.56618881e+01 2.29602004e+01 7 2.31193243e+01 3.11889275e+01 2.32783872e+01 | 2.31193243e+01 3.11889275e+01 2.32783872e+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)) = 101.85562010504552 2^p V(r_1,...,r_N) = 101.85562010504597 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 -2.28055414e+01 -4.33305781e-01 -6.99216777e+00 | -2.28055414e+01 -4.33305781e-01 -6.99216777e+00 1 2.37261180e+01 -2.28275367e+01 1.52828459e+01 | 2.37261180e+01 -2.28275367e+01 1.52828459e+01 2 2.58534387e+01 2.66221279e+01 -2.36810075e+01 | 2.58534387e+01 2.66221279e+01 -2.36810075e+01 3 -2.67740153e+01 -3.36128540e+00 1.53903294e+01 | -2.67740153e+01 -3.36128540e+00 1.53903294e+01 4 -2.28055414e+01 -4.33305781e-01 -6.99216777e+00 | -2.28055414e+01 -4.33305781e-01 -6.99216777e+00 5 2.37261180e+01 -2.28275367e+01 1.52828459e+01 | 2.37261180e+01 -2.28275367e+01 1.52828459e+01 6 2.58534387e+01 2.66221279e+01 -2.36810075e+01 | 2.58534387e+01 2.66221279e+01 -2.36810075e+01 7 -2.67740153e+01 -3.36128540e+00 1.53903294e+01 | -2.67740153e+01 -3.36128540e+00 1.53903294e+01 8 -2.28055414e+01 -4.33305781e-01 -6.99216777e+00 | -2.28055414e+01 -4.33305781e-01 -6.99216777e+00 9 2.37261180e+01 -2.28275367e+01 1.52828459e+01 | 2.37261180e+01 -2.28275367e+01 1.52828459e+01 10 2.58534387e+01 2.66221279e+01 -2.36810075e+01 | 2.58534387e+01 2.66221279e+01 -2.36810075e+01 11 -2.67740153e+01 -3.36128540e+00 1.53903294e+01 | -2.67740153e+01 -3.36128540e+00 1.53903294e+01 12 -2.28055414e+01 -4.33305781e-01 -6.99216777e+00 | -2.28055414e+01 -4.33305781e-01 -6.99216777e+00 13 2.37261180e+01 -2.28275367e+01 1.52828459e+01 | 2.37261180e+01 -2.28275367e+01 1.52828459e+01 14 2.58534387e+01 2.66221279e+01 -2.36810075e+01 | 2.58534387e+01 2.66221279e+01 -2.36810075e+01 15 -2.67740153e+01 -3.36128540e+00 1.53903294e+01 | -2.67740153e+01 -3.36128540e+00 1.53903294e+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)) = 63.721960828991214 2^p V(r_1,...,r_N) = 63.72196082899126 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 -3.99107913e+01 -4.98641029e+00 -3.25152626e+01 | -3.99107913e+01 -4.98641029e+00 -3.25152626e+01 1 2.53695175e+01 1.14816833e+01 -2.80076531e+01 | 2.53695175e+01 1.14816833e+01 -2.80076531e+01 2 4.09369046e+01 4.19614936e+00 3.69128430e+01 | 4.09369046e+01 4.19614936e+00 3.69128430e+01 3 -2.63956307e+01 -1.06914224e+01 2.36100727e+01 | -2.63956307e+01 -1.06914224e+01 2.36100727e+01 4 -3.99107913e+01 -4.98641029e+00 -3.25152626e+01 | -3.99107913e+01 -4.98641029e+00 -3.25152626e+01 5 2.53695175e+01 1.14816833e+01 -2.80076531e+01 | 2.53695175e+01 1.14816833e+01 -2.80076531e+01 6 4.09369046e+01 4.19614936e+00 3.69128430e+01 | 4.09369046e+01 4.19614936e+00 3.69128430e+01 7 -2.63956307e+01 -1.06914224e+01 2.36100727e+01 | -2.63956307e+01 -1.06914224e+01 2.36100727e+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)) = 96.09333291814349 2^p V(r_1,...,r_N) = 96.09333291814347 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 -3.94833452e+01 -3.22678150e+01 2.14120388e+01 | -3.94833452e+01 -3.22678150e+01 2.14120388e+01 1 3.96000216e+01 3.32817180e+01 -2.32336028e+01 | 3.96000216e+01 3.32817180e+01 -2.32336028e+01 2 5.39384386e+01 -4.07815141e+01 -6.83999047e+00 | 5.39384386e+01 -4.07815141e+01 -6.83999047e+00 3 -5.40551150e+01 3.97676110e+01 8.66155440e+00 | -5.40551150e+01 3.97676110e+01 8.66155440e+00 4 -3.94833452e+01 -3.22678150e+01 2.14120388e+01 | -3.94833452e+01 -3.22678150e+01 2.14120388e+01 5 3.96000216e+01 3.32817180e+01 -2.32336028e+01 | 3.96000216e+01 3.32817180e+01 -2.32336028e+01 6 5.39384386e+01 -4.07815141e+01 -6.83999047e+00 | 5.39384386e+01 -4.07815141e+01 -6.83999047e+00 7 -5.40551150e+01 3.97676110e+01 8.66155440e+00 | -5.40551150e+01 3.97676110e+01 8.66155440e+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)) = -183.3621694924361 2^p V(r_1,...,r_N) = -183.36216949243624 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 -8.78703891e+00 -1.19776074e+01 -1.54125683e+01 | -8.78703891e+00 -1.19776074e+01 -1.54125683e+01 1 8.94809538e+00 4.29534228e+00 -1.68425700e+01 | 8.94809538e+00 4.29534228e+00 -1.68425700e+01 2 8.93335179e+00 -4.72897143e+00 1.51069093e+01 | 8.93335179e+00 -4.72897143e+00 1.51069093e+01 3 -9.09440826e+00 1.24112365e+01 1.71482290e+01 | -9.09440826e+00 1.24112365e+01 1.71482290e+01 4 -8.78703891e+00 -1.19776074e+01 -1.54125683e+01 | -8.78703891e+00 -1.19776074e+01 -1.54125683e+01 5 8.94809538e+00 4.29534228e+00 -1.68425700e+01 | 8.94809538e+00 4.29534228e+00 -1.68425700e+01 6 8.93335179e+00 -4.72897143e+00 1.51069093e+01 | 8.93335179e+00 -4.72897143e+00 1.51069093e+01 7 -9.09440826e+00 1.24112365e+01 1.71482290e+01 | -9.09440826e+00 1.24112365e+01 1.71482290e+01 8 -8.78703891e+00 -1.19776074e+01 -1.54125683e+01 | -8.78703891e+00 -1.19776074e+01 -1.54125683e+01 9 8.94809538e+00 4.29534228e+00 -1.68425700e+01 | 8.94809538e+00 4.29534228e+00 -1.68425700e+01 10 8.93335179e+00 -4.72897143e+00 1.51069093e+01 | 8.93335179e+00 -4.72897143e+00 1.51069093e+01 11 -9.09440826e+00 1.24112365e+01 1.71482290e+01 | -9.09440826e+00 1.24112365e+01 1.71482290e+01 12 -8.78703891e+00 -1.19776074e+01 -1.54125683e+01 | -8.78703891e+00 -1.19776074e+01 -1.54125683e+01 13 8.94809538e+00 4.29534228e+00 -1.68425700e+01 | 8.94809538e+00 4.29534228e+00 -1.68425700e+01 14 8.93335179e+00 -4.72897143e+00 1.51069093e+01 | 8.93335179e+00 -4.72897143e+00 1.51069093e+01 15 -9.09440826e+00 1.24112365e+01 1.71482290e+01 | -9.09440826e+00 1.24112365e+01 1.71482290e+01 16 -8.78703891e+00 -1.19776074e+01 -1.54125683e+01 | -8.78703891e+00 -1.19776074e+01 -1.54125683e+01 17 8.94809538e+00 4.29534228e+00 -1.68425700e+01 | 8.94809538e+00 4.29534228e+00 -1.68425700e+01 18 8.93335179e+00 -4.72897143e+00 1.51069093e+01 | 8.93335179e+00 -4.72897143e+00 1.51069093e+01 19 -9.09440826e+00 1.24112365e+01 1.71482290e+01 | -9.09440826e+00 1.24112365e+01 1.71482290e+01 20 -8.78703891e+00 -1.19776074e+01 -1.54125683e+01 | -8.78703891e+00 -1.19776074e+01 -1.54125683e+01 21 8.94809538e+00 4.29534228e+00 -1.68425700e+01 | 8.94809538e+00 4.29534228e+00 -1.68425700e+01 22 8.93335179e+00 -4.72897143e+00 1.51069093e+01 | 8.93335179e+00 -4.72897143e+00 1.51069093e+01 23 -9.09440826e+00 1.24112365e+01 1.71482290e+01 | -9.09440826e+00 1.24112365e+01 1.71482290e+01 24 -8.78703891e+00 -1.19776074e+01 -1.54125683e+01 | -8.78703891e+00 -1.19776074e+01 -1.54125683e+01 25 8.94809538e+00 4.29534228e+00 -1.68425700e+01 | 8.94809538e+00 4.29534228e+00 -1.68425700e+01 26 8.93335179e+00 -4.72897143e+00 1.51069093e+01 | 8.93335179e+00 -4.72897143e+00 1.51069093e+01 27 -9.09440826e+00 1.24112365e+01 1.71482290e+01 | -9.09440826e+00 1.24112365e+01 1.71482290e+01 28 -8.78703891e+00 -1.19776074e+01 -1.54125683e+01 | -8.78703891e+00 -1.19776074e+01 -1.54125683e+01 29 8.94809538e+00 4.29534228e+00 -1.68425700e+01 | 8.94809538e+00 4.29534228e+00 -1.68425700e+01 30 8.93335179e+00 -4.72897143e+00 1.51069093e+01 | 8.93335179e+00 -4.72897143e+00 1.51069093e+01 31 -9.09440826e+00 1.24112365e+01 1.71482290e+01 | -9.09440826e+00 1.24112365e+01 1.71482290e+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)) = -1.1790983986559453 2^p V(r_1,...,r_N) = -1.1790983986559667 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 -1.29891168e+01 1.91692889e+01 -2.66561111e+01 | -1.29891168e+01 1.91692889e+01 -2.66561111e+01 1 1.25332216e+01 -1.20153237e+01 -1.92085791e+01 | 1.25332216e+01 -1.20153237e+01 -1.92085791e+01 2 1.39678734e+01 1.23721407e+01 2.03935437e+01 | 1.39678734e+01 1.23721407e+01 2.03935437e+01 3 -1.35119782e+01 -1.95261060e+01 2.54711465e+01 | -1.35119782e+01 -1.95261060e+01 2.54711465e+01 4 -1.29891168e+01 1.91692889e+01 -2.66561111e+01 | -1.29891168e+01 1.91692889e+01 -2.66561111e+01 5 1.25332216e+01 -1.20153237e+01 -1.92085791e+01 | 1.25332216e+01 -1.20153237e+01 -1.92085791e+01 6 1.39678734e+01 1.23721407e+01 2.03935437e+01 | 1.39678734e+01 1.23721407e+01 2.03935437e+01 7 -1.35119782e+01 -1.95261060e+01 2.54711465e+01 | -1.35119782e+01 -1.95261060e+01 2.54711465e+01 8 -1.29891168e+01 1.91692889e+01 -2.66561111e+01 | -1.29891168e+01 1.91692889e+01 -2.66561111e+01 9 1.25332216e+01 -1.20153237e+01 -1.92085791e+01 | 1.25332216e+01 -1.20153237e+01 -1.92085791e+01 10 1.39678734e+01 1.23721407e+01 2.03935437e+01 | 1.39678734e+01 1.23721407e+01 2.03935437e+01 11 -1.35119782e+01 -1.95261060e+01 2.54711465e+01 | -1.35119782e+01 -1.95261060e+01 2.54711465e+01 12 -1.29891168e+01 1.91692889e+01 -2.66561111e+01 | -1.29891168e+01 1.91692889e+01 -2.66561111e+01 13 1.25332216e+01 -1.20153237e+01 -1.92085791e+01 | 1.25332216e+01 -1.20153237e+01 -1.92085791e+01 14 1.39678734e+01 1.23721407e+01 2.03935437e+01 | 1.39678734e+01 1.23721407e+01 2.03935437e+01 15 -1.35119782e+01 -1.95261060e+01 2.54711465e+01 | -1.35119782e+01 -1.95261060e+01 2.54711465e+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)) = -4.016527036641807 2^p V(r_1,...,r_N) = -4.016527036641818 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 -8.58699879e+00 -1.61143204e+01 -7.57507745e+00 | -8.58699879e+00 -1.61143204e+01 -7.57507745e+00 1 -2.25627875e+00 2.03033492e+01 -1.64043569e+01 | -2.25627875e+00 2.03033492e+01 -1.64043569e+01 2 4.66285137e+00 -2.20130351e+01 1.30296067e+01 | 4.66285137e+00 -2.20130351e+01 1.30296067e+01 3 6.18042617e+00 1.78240063e+01 1.09498277e+01 | 6.18042617e+00 1.78240063e+01 1.09498277e+01 4 -8.58699879e+00 -1.61143204e+01 -7.57507745e+00 | -8.58699879e+00 -1.61143204e+01 -7.57507745e+00 5 -2.25627875e+00 2.03033492e+01 -1.64043569e+01 | -2.25627875e+00 2.03033492e+01 -1.64043569e+01 6 4.66285137e+00 -2.20130351e+01 1.30296067e+01 | 4.66285137e+00 -2.20130351e+01 1.30296067e+01 7 6.18042617e+00 1.78240063e+01 1.09498277e+01 | 6.18042617e+00 1.78240063e+01 1.09498277e+01 8 -8.58699879e+00 -1.61143204e+01 -7.57507745e+00 | -8.58699879e+00 -1.61143204e+01 -7.57507745e+00 9 -2.25627875e+00 2.03033492e+01 -1.64043569e+01 | -2.25627875e+00 2.03033492e+01 -1.64043569e+01 10 4.66285137e+00 -2.20130351e+01 1.30296067e+01 | 4.66285137e+00 -2.20130351e+01 1.30296067e+01 11 6.18042617e+00 1.78240063e+01 1.09498277e+01 | 6.18042617e+00 1.78240063e+01 1.09498277e+01 12 -8.58699879e+00 -1.61143204e+01 -7.57507745e+00 | -8.58699879e+00 -1.61143204e+01 -7.57507745e+00 13 -2.25627875e+00 2.03033492e+01 -1.64043569e+01 | -2.25627875e+00 2.03033492e+01 -1.64043569e+01 14 4.66285137e+00 -2.20130351e+01 1.30296067e+01 | 4.66285137e+00 -2.20130351e+01 1.30296067e+01 15 6.18042617e+00 1.78240063e+01 1.09498277e+01 | 6.18042617e+00 1.78240063e+01 1.09498277e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -3.6649460609300104 2^p V(r_1,...,r_N) = -3.664946060930011 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.43078481e+00 -1.19099785e+01 -8.69604001e+00 | 6.43078481e+00 -1.19099785e+01 -8.69604001e+00 1 -1.00702044e+01 9.34635747e+00 -1.16866672e+01 | -1.00702044e+01 9.34635747e+00 -1.16866672e+01 2 -2.42890072e+00 -5.88057346e+00 8.25504795e+00 | -2.42890072e+00 -5.88057346e+00 8.25504795e+00 3 6.06832035e+00 8.44419447e+00 1.21276593e+01 | 6.06832035e+00 8.44419447e+00 1.21276593e+01 4 6.43078481e+00 -1.19099785e+01 -8.69604001e+00 | 6.43078481e+00 -1.19099785e+01 -8.69604001e+00 5 -1.00702044e+01 9.34635747e+00 -1.16866672e+01 | -1.00702044e+01 9.34635747e+00 -1.16866672e+01 6 -2.42890072e+00 -5.88057346e+00 8.25504795e+00 | -2.42890072e+00 -5.88057346e+00 8.25504795e+00 7 6.06832035e+00 8.44419447e+00 1.21276593e+01 | 6.06832035e+00 8.44419447e+00 1.21276593e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -0.4870666358633109 2^p V(r_1,...,r_N) = -0.487066635863286 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 -2.16010201e+01 -4.46379263e+00 -1.08760544e+01 | -2.16010201e+01 -4.46379263e+00 -1.08760544e+01 1 1.88094582e+01 -1.77732484e+01 -2.04180064e+01 | 1.88094582e+01 -1.77732484e+01 -2.04180064e+01 2 1.93341299e+01 1.57169778e+01 2.28464243e+01 | 1.93341299e+01 1.57169778e+01 2.28464243e+01 3 -1.65425680e+01 6.52006326e+00 8.44763652e+00 | -1.65425680e+01 6.52006326e+00 8.44763652e+00 4 -2.16010201e+01 -4.46379263e+00 -1.08760544e+01 | -2.16010201e+01 -4.46379263e+00 -1.08760544e+01 5 1.88094582e+01 -1.77732484e+01 -2.04180064e+01 | 1.88094582e+01 -1.77732484e+01 -2.04180064e+01 6 1.93341299e+01 1.57169778e+01 2.28464243e+01 | 1.93341299e+01 1.57169778e+01 2.28464243e+01 7 -1.65425680e+01 6.52006326e+00 8.44763652e+00 | -1.65425680e+01 6.52006326e+00 8.44763652e+00 8 -2.16010201e+01 -4.46379263e+00 -1.08760544e+01 | -2.16010201e+01 -4.46379263e+00 -1.08760544e+01 9 1.88094582e+01 -1.77732484e+01 -2.04180064e+01 | 1.88094582e+01 -1.77732484e+01 -2.04180064e+01 10 1.93341299e+01 1.57169778e+01 2.28464243e+01 | 1.93341299e+01 1.57169778e+01 2.28464243e+01 11 -1.65425680e+01 6.52006326e+00 8.44763652e+00 | -1.65425680e+01 6.52006326e+00 8.44763652e+00 12 -2.16010201e+01 -4.46379263e+00 -1.08760544e+01 | -2.16010201e+01 -4.46379263e+00 -1.08760544e+01 13 1.88094582e+01 -1.77732484e+01 -2.04180064e+01 | 1.88094582e+01 -1.77732484e+01 -2.04180064e+01 14 1.93341299e+01 1.57169778e+01 2.28464243e+01 | 1.93341299e+01 1.57169778e+01 2.28464243e+01 15 -1.65425680e+01 6.52006326e+00 8.44763652e+00 | -1.65425680e+01 6.52006326e+00 8.44763652e+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)) = -5.9585522206624155 2^p V(r_1,...,r_N) = -5.958552220662411 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.73198961e+00 2.48793659e+00 -1.28846117e+01 | -6.73198961e+00 2.48793659e+00 -1.28846117e+01 1 1.15229562e+01 -2.60522742e+00 -6.76226764e+00 | 1.15229562e+01 -2.60522742e+00 -6.76226764e+00 2 8.05476686e+00 3.06541534e+00 9.93993747e+00 | 8.05476686e+00 3.06541534e+00 9.93993747e+00 3 -1.28457334e+01 -2.94812451e+00 9.70694185e+00 | -1.28457334e+01 -2.94812451e+00 9.70694185e+00 4 -6.73198961e+00 2.48793659e+00 -1.28846117e+01 | -6.73198961e+00 2.48793659e+00 -1.28846117e+01 5 1.15229562e+01 -2.60522742e+00 -6.76226764e+00 | 1.15229562e+01 -2.60522742e+00 -6.76226764e+00 6 8.05476686e+00 3.06541534e+00 9.93993747e+00 | 8.05476686e+00 3.06541534e+00 9.93993747e+00 7 -1.28457334e+01 -2.94812451e+00 9.70694185e+00 | -1.28457334e+01 -2.94812451e+00 9.70694185e+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)) = 0.3622399916259522 2^p V(r_1,...,r_N) = 0.3622399916259553 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 -9.14653018e+00 -1.29537692e+01 -6.45281306e+00 | -9.14653018e+00 -1.29537692e+01 -6.45281306e+00 1 6.72622618e+00 9.75583009e+00 -3.24899237e+00 | 6.72622618e+00 9.75583009e+00 -3.24899237e+00 2 1.59017614e+01 -9.22400164e+00 5.25798172e+00 | 1.59017614e+01 -9.22400164e+00 5.25798172e+00 3 -1.34814574e+01 1.24219407e+01 4.44382371e+00 | -1.34814574e+01 1.24219407e+01 4.44382371e+00 4 -9.14653018e+00 -1.29537692e+01 -6.45281306e+00 | -9.14653018e+00 -1.29537692e+01 -6.45281306e+00 5 6.72622618e+00 9.75583009e+00 -3.24899237e+00 | 6.72622618e+00 9.75583009e+00 -3.24899237e+00 6 1.59017614e+01 -9.22400164e+00 5.25798172e+00 | 1.59017614e+01 -9.22400164e+00 5.25798172e+00 7 -1.34814574e+01 1.24219407e+01 4.44382371e+00 | -1.34814574e+01 1.24219407e+01 4.44382371e+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)) = 154.89992053481205 2^p V(r_1,...,r_N) = 154.89992053481242 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 -2.78657135e+00 -7.94487627e+00 1.90518982e+00 | -2.78657135e+00 -7.94487627e+00 1.90518982e+00 1 -9.68011557e+00 8.97167964e+00 -5.40070285e+00 | -9.68011557e+00 8.97167964e+00 -5.40070285e+00 2 -3.97592307e+00 1.28747942e+00 -6.79953117e+00 | -3.97592307e+00 1.28747942e+00 -6.79953117e+00 3 1.64426100e+01 -2.31428279e+00 1.02950442e+01 | 1.64426100e+01 -2.31428279e+00 1.02950442e+01 4 -2.78657135e+00 -7.94487627e+00 1.90518982e+00 | -2.78657135e+00 -7.94487627e+00 1.90518982e+00 5 -9.68011557e+00 8.97167964e+00 -5.40070285e+00 | -9.68011557e+00 8.97167964e+00 -5.40070285e+00 6 -3.97592307e+00 1.28747942e+00 -6.79953117e+00 | -3.97592307e+00 1.28747942e+00 -6.79953117e+00 7 1.64426100e+01 -2.31428279e+00 1.02950442e+01 | 1.64426100e+01 -2.31428279e+00 1.02950442e+01 8 -2.78657135e+00 -7.94487627e+00 1.90518982e+00 | -2.78657135e+00 -7.94487627e+00 1.90518982e+00 9 -9.68011557e+00 8.97167964e+00 -5.40070285e+00 | -9.68011557e+00 8.97167964e+00 -5.40070285e+00 10 -3.97592307e+00 1.28747942e+00 -6.79953117e+00 | -3.97592307e+00 1.28747942e+00 -6.79953117e+00 11 1.64426100e+01 -2.31428279e+00 1.02950442e+01 | 1.64426100e+01 -2.31428279e+00 1.02950442e+01 12 -2.78657135e+00 -7.94487627e+00 1.90518982e+00 | -2.78657135e+00 -7.94487627e+00 1.90518982e+00 13 -9.68011557e+00 8.97167964e+00 -5.40070285e+00 | -9.68011557e+00 8.97167964e+00 -5.40070285e+00 14 -3.97592307e+00 1.28747942e+00 -6.79953117e+00 | -3.97592307e+00 1.28747942e+00 -6.79953117e+00 15 1.64426100e+01 -2.31428279e+00 1.02950442e+01 | 1.64426100e+01 -2.31428279e+00 1.02950442e+01 16 -2.78657135e+00 -7.94487627e+00 1.90518982e+00 | -2.78657135e+00 -7.94487627e+00 1.90518982e+00 17 -9.68011557e+00 8.97167964e+00 -5.40070285e+00 | -9.68011557e+00 8.97167964e+00 -5.40070285e+00 18 -3.97592307e+00 1.28747942e+00 -6.79953117e+00 | -3.97592307e+00 1.28747942e+00 -6.79953117e+00 19 1.64426100e+01 -2.31428279e+00 1.02950442e+01 | 1.64426100e+01 -2.31428279e+00 1.02950442e+01 20 -2.78657135e+00 -7.94487627e+00 1.90518982e+00 | -2.78657135e+00 -7.94487627e+00 1.90518982e+00 21 -9.68011557e+00 8.97167964e+00 -5.40070285e+00 | -9.68011557e+00 8.97167964e+00 -5.40070285e+00 22 -3.97592307e+00 1.28747942e+00 -6.79953117e+00 | -3.97592307e+00 1.28747942e+00 -6.79953117e+00 23 1.64426100e+01 -2.31428279e+00 1.02950442e+01 | 1.64426100e+01 -2.31428279e+00 1.02950442e+01 24 -2.78657135e+00 -7.94487627e+00 1.90518982e+00 | -2.78657135e+00 -7.94487627e+00 1.90518982e+00 25 -9.68011557e+00 8.97167964e+00 -5.40070285e+00 | -9.68011557e+00 8.97167964e+00 -5.40070285e+00 26 -3.97592307e+00 1.28747942e+00 -6.79953117e+00 | -3.97592307e+00 1.28747942e+00 -6.79953117e+00 27 1.64426100e+01 -2.31428279e+00 1.02950442e+01 | 1.64426100e+01 -2.31428279e+00 1.02950442e+01 28 -2.78657135e+00 -7.94487627e+00 1.90518982e+00 | -2.78657135e+00 -7.94487627e+00 1.90518982e+00 29 -9.68011557e+00 8.97167964e+00 -5.40070285e+00 | -9.68011557e+00 8.97167964e+00 -5.40070285e+00 30 -3.97592307e+00 1.28747942e+00 -6.79953117e+00 | -3.97592307e+00 1.28747942e+00 -6.79953117e+00 31 1.64426100e+01 -2.31428279e+00 1.02950442e+01 | 1.64426100e+01 -2.31428279e+00 1.02950442e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 62.32681827489418 2^p V(r_1,...,r_N) = 62.32681827489402 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 4.69816303e+00 1.56235452e+00 -2.16199297e+01 | 4.69816303e+00 1.56235452e+00 -2.16199297e+01 1 -1.10895052e+01 6.74189106e+00 -1.79828002e+01 | -1.10895052e+01 6.74189106e+00 -1.79828002e+01 2 1.04529480e+01 -3.83480334e+00 1.77657337e+01 | 1.04529480e+01 -3.83480334e+00 1.77657337e+01 3 -4.06160591e+00 -4.46944224e+00 2.18369962e+01 | -4.06160591e+00 -4.46944224e+00 2.18369962e+01 4 4.69816303e+00 1.56235452e+00 -2.16199297e+01 | 4.69816303e+00 1.56235452e+00 -2.16199297e+01 5 -1.10895052e+01 6.74189106e+00 -1.79828002e+01 | -1.10895052e+01 6.74189106e+00 -1.79828002e+01 6 1.04529480e+01 -3.83480334e+00 1.77657337e+01 | 1.04529480e+01 -3.83480334e+00 1.77657337e+01 7 -4.06160591e+00 -4.46944224e+00 2.18369962e+01 | -4.06160591e+00 -4.46944224e+00 2.18369962e+01 8 4.69816303e+00 1.56235452e+00 -2.16199297e+01 | 4.69816303e+00 1.56235452e+00 -2.16199297e+01 9 -1.10895052e+01 6.74189106e+00 -1.79828002e+01 | -1.10895052e+01 6.74189106e+00 -1.79828002e+01 10 1.04529480e+01 -3.83480334e+00 1.77657337e+01 | 1.04529480e+01 -3.83480334e+00 1.77657337e+01 11 -4.06160591e+00 -4.46944224e+00 2.18369962e+01 | -4.06160591e+00 -4.46944224e+00 2.18369962e+01 12 4.69816303e+00 1.56235452e+00 -2.16199297e+01 | 4.69816303e+00 1.56235452e+00 -2.16199297e+01 13 -1.10895052e+01 6.74189106e+00 -1.79828002e+01 | -1.10895052e+01 6.74189106e+00 -1.79828002e+01 14 1.04529480e+01 -3.83480334e+00 1.77657337e+01 | 1.04529480e+01 -3.83480334e+00 1.77657337e+01 15 -4.06160591e+00 -4.46944224e+00 2.18369962e+01 | -4.06160591e+00 -4.46944224e+00 2.18369962e+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)) = 30.331666579855266 2^p V(r_1,...,r_N) = 30.33166657985534 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 3.50179943e+00 -1.45946568e+01 -3.85755393e+00 | 3.50179943e+00 -1.45946568e+01 -3.85755393e+00 1 1.30383342e+01 1.25823330e+01 -8.43189014e+00 | 1.30383342e+01 1.25823330e+01 -8.43189014e+00 2 -8.03682786e+00 -1.23839987e+01 2.84683448e+00 | -8.03682786e+00 -1.23839987e+01 2.84683448e+00 3 -8.50330578e+00 1.43963225e+01 9.44260959e+00 | -8.50330578e+00 1.43963225e+01 9.44260959e+00 4 3.50179943e+00 -1.45946568e+01 -3.85755393e+00 | 3.50179943e+00 -1.45946568e+01 -3.85755393e+00 5 1.30383342e+01 1.25823330e+01 -8.43189014e+00 | 1.30383342e+01 1.25823330e+01 -8.43189014e+00 6 -8.03682786e+00 -1.23839987e+01 2.84683448e+00 | -8.03682786e+00 -1.23839987e+01 2.84683448e+00 7 -8.50330578e+00 1.43963225e+01 9.44260959e+00 | -8.50330578e+00 1.43963225e+01 9.44260959e+00 8 3.50179943e+00 -1.45946568e+01 -3.85755393e+00 | 3.50179943e+00 -1.45946568e+01 -3.85755393e+00 9 1.30383342e+01 1.25823330e+01 -8.43189014e+00 | 1.30383342e+01 1.25823330e+01 -8.43189014e+00 10 -8.03682786e+00 -1.23839987e+01 2.84683448e+00 | -8.03682786e+00 -1.23839987e+01 2.84683448e+00 11 -8.50330578e+00 1.43963225e+01 9.44260959e+00 | -8.50330578e+00 1.43963225e+01 9.44260959e+00 12 3.50179943e+00 -1.45946568e+01 -3.85755393e+00 | 3.50179943e+00 -1.45946568e+01 -3.85755393e+00 13 1.30383342e+01 1.25823330e+01 -8.43189014e+00 | 1.30383342e+01 1.25823330e+01 -8.43189014e+00 14 -8.03682786e+00 -1.23839987e+01 2.84683448e+00 | -8.03682786e+00 -1.23839987e+01 2.84683448e+00 15 -8.50330578e+00 1.43963225e+01 9.44260959e+00 | -8.50330578e+00 1.43963225e+01 9.44260959e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -2.6517709402446834 2^p V(r_1,...,r_N) = -2.651770940244688 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 -1.88774071e-01 2.79811881e+00 2.18429889e+00 | -1.88774071e-01 2.79811881e+00 2.18429889e+00 1 -2.23619389e-01 -2.39171814e+00 2.59787968e+00 | -2.23619389e-01 -2.39171814e+00 2.59787968e+00 2 4.43107183e-01 2.29876146e+00 -2.34734891e+00 | 4.43107183e-01 2.29876146e+00 -2.34734891e+00 3 -3.07137235e-02 -2.70516213e+00 -2.43482965e+00 | -3.07137235e-02 -2.70516213e+00 -2.43482965e+00 4 -1.88774071e-01 2.79811881e+00 2.18429889e+00 | -1.88774071e-01 2.79811881e+00 2.18429889e+00 5 -2.23619389e-01 -2.39171814e+00 2.59787968e+00 | -2.23619389e-01 -2.39171814e+00 2.59787968e+00 6 4.43107183e-01 2.29876146e+00 -2.34734891e+00 | 4.43107183e-01 2.29876146e+00 -2.34734891e+00 7 -3.07137235e-02 -2.70516213e+00 -2.43482965e+00 | -3.07137235e-02 -2.70516213e+00 -2.43482965e+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)) = 63.66709407647721 2^p V(r_1,...,r_N) = 63.667094076476936 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 -2.45488013e+01 1.14261281e+01 -8.04657056e+00 | -2.45488013e+01 1.14261281e+01 -8.04657056e+00 1 2.02400398e+01 -1.15772896e+01 -1.16246274e+01 | 2.02400398e+01 -1.15772896e+01 -1.16246274e+01 2 2.18520014e+01 9.22396695e+00 1.74832167e+01 | 2.18520014e+01 9.22396695e+00 1.74832167e+01 3 -1.75432400e+01 -9.07280545e+00 2.18798128e+00 | -1.75432400e+01 -9.07280545e+00 2.18798128e+00 4 -2.45488013e+01 1.14261281e+01 -8.04657056e+00 | -2.45488013e+01 1.14261281e+01 -8.04657056e+00 5 2.02400398e+01 -1.15772896e+01 -1.16246274e+01 | 2.02400398e+01 -1.15772896e+01 -1.16246274e+01 6 2.18520014e+01 9.22396695e+00 1.74832167e+01 | 2.18520014e+01 9.22396695e+00 1.74832167e+01 7 -1.75432400e+01 -9.07280545e+00 2.18798128e+00 | -1.75432400e+01 -9.07280545e+00 2.18798128e+00 8 -2.45488013e+01 1.14261281e+01 -8.04657056e+00 | -2.45488013e+01 1.14261281e+01 -8.04657056e+00 9 2.02400398e+01 -1.15772896e+01 -1.16246274e+01 | 2.02400398e+01 -1.15772896e+01 -1.16246274e+01 10 2.18520014e+01 9.22396695e+00 1.74832167e+01 | 2.18520014e+01 9.22396695e+00 1.74832167e+01 11 -1.75432400e+01 -9.07280545e+00 2.18798128e+00 | -1.75432400e+01 -9.07280545e+00 2.18798128e+00 12 -2.45488013e+01 1.14261281e+01 -8.04657056e+00 | -2.45488013e+01 1.14261281e+01 -8.04657056e+00 13 2.02400398e+01 -1.15772896e+01 -1.16246274e+01 | 2.02400398e+01 -1.15772896e+01 -1.16246274e+01 14 2.18520014e+01 9.22396695e+00 1.74832167e+01 | 2.18520014e+01 9.22396695e+00 1.74832167e+01 15 -1.75432400e+01 -9.07280545e+00 2.18798128e+00 | -1.75432400e+01 -9.07280545e+00 2.18798128e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 32.265342154866666 2^p V(r_1,...,r_N) = 32.265342154866666 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 -2.22523970e+01 -5.88053699e+00 -2.59075290e+01 | -2.22523970e+01 -5.88053699e+00 -2.59075290e+01 1 2.07472194e+01 -1.99574912e+01 -3.21875560e+01 | 2.07472194e+01 -1.99574912e+01 -3.21875560e+01 2 2.18709725e+01 1.56398063e+01 3.26512569e+01 | 2.18709725e+01 1.56398063e+01 3.26512569e+01 3 -2.03657949e+01 1.01982219e+01 2.54438281e+01 | -2.03657949e+01 1.01982219e+01 2.54438281e+01 4 -2.22523970e+01 -5.88053699e+00 -2.59075290e+01 | -2.22523970e+01 -5.88053699e+00 -2.59075290e+01 5 2.07472194e+01 -1.99574912e+01 -3.21875560e+01 | 2.07472194e+01 -1.99574912e+01 -3.21875560e+01 6 2.18709725e+01 1.56398063e+01 3.26512569e+01 | 2.18709725e+01 1.56398063e+01 3.26512569e+01 7 -2.03657949e+01 1.01982219e+01 2.54438281e+01 | -2.03657949e+01 1.01982219e+01 2.54438281e+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)) = -1.616441979744475 2^p V(r_1,...,r_N) = -1.6164419797444771 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 2.25943953e+00 2.27282605e+00 -8.58467057e-01 | 2.25943953e+00 2.27282605e+00 -8.58467057e-01 1 -2.13621440e+00 -2.26033375e+00 -1.77312956e-01 | -2.13621440e+00 -2.26033375e+00 -1.77312956e-01 2 -1.54714482e+00 1.71109280e+00 5.92982789e-01 | -1.54714482e+00 1.71109280e+00 5.92982789e-01 3 1.42391969e+00 -1.72358510e+00 4.42797225e-01 | 1.42391969e+00 -1.72358510e+00 4.42797225e-01 4 2.25943953e+00 2.27282605e+00 -8.58467057e-01 | 2.25943953e+00 2.27282605e+00 -8.58467057e-01 5 -2.13621440e+00 -2.26033375e+00 -1.77312956e-01 | -2.13621440e+00 -2.26033375e+00 -1.77312956e-01 6 -1.54714482e+00 1.71109280e+00 5.92982789e-01 | -1.54714482e+00 1.71109280e+00 5.92982789e-01 7 1.42391969e+00 -1.72358510e+00 4.42797225e-01 | 1.42391969e+00 -1.72358510e+00 4.42797225e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -86.4403003136314 2^p V(r_1,...,r_N) = -86.44030031363013 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 1.04951158e+01 2.15700272e+01 1.45418730e+01 | 1.04951158e+01 2.15700272e+01 1.45418730e+01 1 -8.85225496e+00 -1.39401023e+01 1.03918134e+01 | -8.85225496e+00 -1.39401023e+01 1.03918134e+01 2 -1.15893045e+01 1.47253269e+01 -7.85976284e+00 | -1.15893045e+01 1.47253269e+01 -7.85976284e+00 3 9.94644372e+00 -2.23552518e+01 -1.70739236e+01 | 9.94644372e+00 -2.23552518e+01 -1.70739236e+01 4 1.04951158e+01 2.15700272e+01 1.45418730e+01 | 1.04951158e+01 2.15700272e+01 1.45418730e+01 5 -8.85225496e+00 -1.39401023e+01 1.03918134e+01 | -8.85225496e+00 -1.39401023e+01 1.03918134e+01 6 -1.15893045e+01 1.47253269e+01 -7.85976284e+00 | -1.15893045e+01 1.47253269e+01 -7.85976284e+00 7 9.94644372e+00 -2.23552518e+01 -1.70739236e+01 | 9.94644372e+00 -2.23552518e+01 -1.70739236e+01 8 1.04951158e+01 2.15700272e+01 1.45418730e+01 | 1.04951158e+01 2.15700272e+01 1.45418730e+01 9 -8.85225496e+00 -1.39401023e+01 1.03918134e+01 | -8.85225496e+00 -1.39401023e+01 1.03918134e+01 10 -1.15893045e+01 1.47253269e+01 -7.85976284e+00 | -1.15893045e+01 1.47253269e+01 -7.85976284e+00 11 9.94644372e+00 -2.23552518e+01 -1.70739236e+01 | 9.94644372e+00 -2.23552518e+01 -1.70739236e+01 12 1.04951158e+01 2.15700272e+01 1.45418730e+01 | 1.04951158e+01 2.15700272e+01 1.45418730e+01 13 -8.85225496e+00 -1.39401023e+01 1.03918134e+01 | -8.85225496e+00 -1.39401023e+01 1.03918134e+01 14 -1.15893045e+01 1.47253269e+01 -7.85976284e+00 | -1.15893045e+01 1.47253269e+01 -7.85976284e+00 15 9.94644372e+00 -2.23552518e+01 -1.70739236e+01 | 9.94644372e+00 -2.23552518e+01 -1.70739236e+01 16 1.04951158e+01 2.15700272e+01 1.45418730e+01 | 1.04951158e+01 2.15700272e+01 1.45418730e+01 17 -8.85225496e+00 -1.39401023e+01 1.03918134e+01 | -8.85225496e+00 -1.39401023e+01 1.03918134e+01 18 -1.15893045e+01 1.47253269e+01 -7.85976284e+00 | -1.15893045e+01 1.47253269e+01 -7.85976284e+00 19 9.94644372e+00 -2.23552518e+01 -1.70739236e+01 | 9.94644372e+00 -2.23552518e+01 -1.70739236e+01 20 1.04951158e+01 2.15700272e+01 1.45418730e+01 | 1.04951158e+01 2.15700272e+01 1.45418730e+01 21 -8.85225496e+00 -1.39401023e+01 1.03918134e+01 | -8.85225496e+00 -1.39401023e+01 1.03918134e+01 22 -1.15893045e+01 1.47253269e+01 -7.85976284e+00 | -1.15893045e+01 1.47253269e+01 -7.85976284e+00 23 9.94644372e+00 -2.23552518e+01 -1.70739236e+01 | 9.94644372e+00 -2.23552518e+01 -1.70739236e+01 24 1.04951158e+01 2.15700272e+01 1.45418730e+01 | 1.04951158e+01 2.15700272e+01 1.45418730e+01 25 -8.85225496e+00 -1.39401023e+01 1.03918134e+01 | -8.85225496e+00 -1.39401023e+01 1.03918134e+01 26 -1.15893045e+01 1.47253269e+01 -7.85976284e+00 | -1.15893045e+01 1.47253269e+01 -7.85976284e+00 27 9.94644372e+00 -2.23552518e+01 -1.70739236e+01 | 9.94644372e+00 -2.23552518e+01 -1.70739236e+01 28 1.04951158e+01 2.15700272e+01 1.45418730e+01 | 1.04951158e+01 2.15700272e+01 1.45418730e+01 29 -8.85225496e+00 -1.39401023e+01 1.03918134e+01 | -8.85225496e+00 -1.39401023e+01 1.03918134e+01 30 -1.15893045e+01 1.47253269e+01 -7.85976284e+00 | -1.15893045e+01 1.47253269e+01 -7.85976284e+00 31 9.94644372e+00 -2.23552518e+01 -1.70739236e+01 | 9.94644372e+00 -2.23552518e+01 -1.70739236e+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)) = -10.732554472542711 2^p V(r_1,...,r_N) = -10.732554472542784 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 -5.24088011e+00 3.83647393e+00 -4.11711771e+00 | -5.24088011e+00 3.83647393e+00 -4.11711771e+00 1 5.41615355e+00 -6.16805135e+00 -5.29931320e+00 | 5.41615355e+00 -6.16805135e+00 -5.29931320e+00 2 2.03640311e+01 -1.28779643e+01 2.63080666e+00 | 2.03640311e+01 -1.28779643e+01 2.63080666e+00 3 -2.05393046e+01 1.52095417e+01 6.78562425e+00 | -2.05393046e+01 1.52095417e+01 6.78562425e+00 4 -5.24088011e+00 3.83647393e+00 -4.11711771e+00 | -5.24088011e+00 3.83647393e+00 -4.11711771e+00 5 5.41615355e+00 -6.16805135e+00 -5.29931320e+00 | 5.41615355e+00 -6.16805135e+00 -5.29931320e+00 6 2.03640311e+01 -1.28779643e+01 2.63080666e+00 | 2.03640311e+01 -1.28779643e+01 2.63080666e+00 7 -2.05393046e+01 1.52095417e+01 6.78562425e+00 | -2.05393046e+01 1.52095417e+01 6.78562425e+00 8 -5.24088011e+00 3.83647393e+00 -4.11711771e+00 | -5.24088011e+00 3.83647393e+00 -4.11711771e+00 9 5.41615355e+00 -6.16805135e+00 -5.29931320e+00 | 5.41615355e+00 -6.16805135e+00 -5.29931320e+00 10 2.03640311e+01 -1.28779643e+01 2.63080666e+00 | 2.03640311e+01 -1.28779643e+01 2.63080666e+00 11 -2.05393046e+01 1.52095417e+01 6.78562425e+00 | -2.05393046e+01 1.52095417e+01 6.78562425e+00 12 -5.24088011e+00 3.83647393e+00 -4.11711771e+00 | -5.24088011e+00 3.83647393e+00 -4.11711771e+00 13 5.41615355e+00 -6.16805135e+00 -5.29931320e+00 | 5.41615355e+00 -6.16805135e+00 -5.29931320e+00 14 2.03640311e+01 -1.28779643e+01 2.63080666e+00 | 2.03640311e+01 -1.28779643e+01 2.63080666e+00 15 -2.05393046e+01 1.52095417e+01 6.78562425e+00 | -2.05393046e+01 1.52095417e+01 6.78562425e+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)) = -8.959395004008265 2^p V(r_1,...,r_N) = -8.959395004008293 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 -1.16241573e+01 -1.44319863e+01 -5.19441921e+00 | -1.16241573e+01 -1.44319863e+01 -5.19441921e+00 1 5.28712369e+00 1.62163649e+01 -3.66377212e+00 | 5.28712369e+00 1.62163649e+01 -3.66377212e+00 2 8.96075657e+00 -2.08176814e+01 4.20025608e+00 | 8.96075657e+00 -2.08176814e+01 4.20025608e+00 3 -2.62372296e+00 1.90333028e+01 4.65793524e+00 | -2.62372296e+00 1.90333028e+01 4.65793524e+00 4 -1.16241573e+01 -1.44319863e+01 -5.19441921e+00 | -1.16241573e+01 -1.44319863e+01 -5.19441921e+00 5 5.28712369e+00 1.62163649e+01 -3.66377212e+00 | 5.28712369e+00 1.62163649e+01 -3.66377212e+00 6 8.96075657e+00 -2.08176814e+01 4.20025608e+00 | 8.96075657e+00 -2.08176814e+01 4.20025608e+00 7 -2.62372296e+00 1.90333028e+01 4.65793524e+00 | -2.62372296e+00 1.90333028e+01 4.65793524e+00 8 -1.16241573e+01 -1.44319863e+01 -5.19441921e+00 | -1.16241573e+01 -1.44319863e+01 -5.19441921e+00 9 5.28712369e+00 1.62163649e+01 -3.66377212e+00 | 5.28712369e+00 1.62163649e+01 -3.66377212e+00 10 8.96075657e+00 -2.08176814e+01 4.20025608e+00 | 8.96075657e+00 -2.08176814e+01 4.20025608e+00 11 -2.62372296e+00 1.90333028e+01 4.65793524e+00 | -2.62372296e+00 1.90333028e+01 4.65793524e+00 12 -1.16241573e+01 -1.44319863e+01 -5.19441921e+00 | -1.16241573e+01 -1.44319863e+01 -5.19441921e+00 13 5.28712369e+00 1.62163649e+01 -3.66377212e+00 | 5.28712369e+00 1.62163649e+01 -3.66377212e+00 14 8.96075657e+00 -2.08176814e+01 4.20025608e+00 | 8.96075657e+00 -2.08176814e+01 4.20025608e+00 15 -2.62372296e+00 1.90333028e+01 4.65793524e+00 | -2.62372296e+00 1.90333028e+01 4.65793524e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -10.574062897560944 2^p V(r_1,...,r_N) = -10.57406289756094 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 -7.98836148e-01 -1.09281036e+00 2.40590934e+00 | -7.98836148e-01 -1.09281036e+00 2.40590934e+00 1 4.51600992e+00 7.82286241e-01 -9.48899881e+00 | 4.51600992e+00 7.82286241e-01 -9.48899881e+00 2 1.06480471e+00 -6.56135145e-01 -2.05227367e+00 | 1.06480471e+00 -6.56135145e-01 -2.05227367e+00 3 -4.78197848e+00 9.66659260e-01 9.13536314e+00 | -4.78197848e+00 9.66659260e-01 9.13536314e+00 4 -7.98836148e-01 -1.09281036e+00 2.40590934e+00 | -7.98836148e-01 -1.09281036e+00 2.40590934e+00 5 4.51600992e+00 7.82286241e-01 -9.48899881e+00 | 4.51600992e+00 7.82286241e-01 -9.48899881e+00 6 1.06480471e+00 -6.56135145e-01 -2.05227367e+00 | 1.06480471e+00 -6.56135145e-01 -2.05227367e+00 7 -4.78197848e+00 9.66659260e-01 9.13536314e+00 | -4.78197848e+00 9.66659260e-01 9.13536314e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -21.324995924324547 2^p V(r_1,...,r_N) = -21.324995924324597 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 -1.22124087e+01 -6.41047092e-01 -3.79957031e+00 | -1.22124087e+01 -6.41047092e-01 -3.79957031e+00 1 1.92379653e+01 4.67920051e+00 5.22384781e+00 | 1.92379653e+01 4.67920051e+00 5.22384781e+00 2 1.36929408e+01 -8.51512403e+00 3.62866355e+00 | 1.36929408e+01 -8.51512403e+00 3.62866355e+00 3 -2.07184973e+01 4.47697061e+00 -5.05294105e+00 | -2.07184973e+01 4.47697061e+00 -5.05294105e+00 4 -1.22124087e+01 -6.41047092e-01 -3.79957031e+00 | -1.22124087e+01 -6.41047092e-01 -3.79957031e+00 5 1.92379653e+01 4.67920051e+00 5.22384781e+00 | 1.92379653e+01 4.67920051e+00 5.22384781e+00 6 1.36929408e+01 -8.51512403e+00 3.62866355e+00 | 1.36929408e+01 -8.51512403e+00 3.62866355e+00 7 -2.07184973e+01 4.47697061e+00 -5.05294105e+00 | -2.07184973e+01 4.47697061e+00 -5.05294105e+00 8 -1.22124087e+01 -6.41047092e-01 -3.79957031e+00 | -1.22124087e+01 -6.41047092e-01 -3.79957031e+00 9 1.92379653e+01 4.67920051e+00 5.22384781e+00 | 1.92379653e+01 4.67920051e+00 5.22384781e+00 10 1.36929408e+01 -8.51512403e+00 3.62866355e+00 | 1.36929408e+01 -8.51512403e+00 3.62866355e+00 11 -2.07184973e+01 4.47697061e+00 -5.05294105e+00 | -2.07184973e+01 4.47697061e+00 -5.05294105e+00 12 -1.22124087e+01 -6.41047092e-01 -3.79957031e+00 | -1.22124087e+01 -6.41047092e-01 -3.79957031e+00 13 1.92379653e+01 4.67920051e+00 5.22384781e+00 | 1.92379653e+01 4.67920051e+00 5.22384781e+00 14 1.36929408e+01 -8.51512403e+00 3.62866355e+00 | 1.36929408e+01 -8.51512403e+00 3.62866355e+00 15 -2.07184973e+01 4.47697061e+00 -5.05294105e+00 | -2.07184973e+01 4.47697061e+00 -5.05294105e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2.3566992969999605 2^p V(r_1,...,r_N) = 2.35669929699997 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 -1.99092899e+01 -6.67223810e+00 -2.08560785e+01 | -1.99092899e+01 -6.67223810e+00 -2.08560785e+01 1 5.80046150e+00 -2.29641079e+00 -1.54444036e+00 | 5.80046150e+00 -2.29641079e+00 -1.54444036e+00 2 1.76083206e+01 -3.30620904e-01 1.72702624e+01 | 1.76083206e+01 -3.30620904e-01 1.72702624e+01 3 -3.49949217e+00 9.29926979e+00 5.13025648e+00 | -3.49949217e+00 9.29926979e+00 5.13025648e+00 4 -1.99092899e+01 -6.67223810e+00 -2.08560785e+01 | -1.99092899e+01 -6.67223810e+00 -2.08560785e+01 5 5.80046150e+00 -2.29641079e+00 -1.54444036e+00 | 5.80046150e+00 -2.29641079e+00 -1.54444036e+00 6 1.76083206e+01 -3.30620904e-01 1.72702624e+01 | 1.76083206e+01 -3.30620904e-01 1.72702624e+01 7 -3.49949217e+00 9.29926979e+00 5.13025648e+00 | -3.49949217e+00 9.29926979e+00 5.13025648e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1.5095799924112723 2^p V(r_1,...,r_N) = 1.5095799924112678 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 -1.16912651e+01 -1.81229131e+01 4.83265709e+00 | -1.16912651e+01 -1.81229131e+01 4.83265709e+00 1 1.03325986e+01 1.76710329e+01 -8.94075392e+00 | 1.03325986e+01 1.76710329e+01 -8.94075392e+00 2 5.69382927e+00 -5.09735473e+00 9.41229916e+00 | 5.69382927e+00 -5.09735473e+00 9.41229916e+00 3 -4.33516273e+00 5.54923494e+00 -5.30420234e+00 | -4.33516273e+00 5.54923494e+00 -5.30420234e+00 4 -1.16912651e+01 -1.81229131e+01 4.83265709e+00 | -1.16912651e+01 -1.81229131e+01 4.83265709e+00 5 1.03325986e+01 1.76710329e+01 -8.94075392e+00 | 1.03325986e+01 1.76710329e+01 -8.94075392e+00 6 5.69382927e+00 -5.09735473e+00 9.41229916e+00 | 5.69382927e+00 -5.09735473e+00 9.41229916e+00 7 -4.33516273e+00 5.54923494e+00 -5.30420234e+00 | -4.33516273e+00 5.54923494e+00 -5.30420234e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.