Model Extended KIM ID = === Verification check vc-periodicity-support start (2019-07-11 07:41:48) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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) = 235.38566770915278 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) = 116.77380285063278 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) = 102.72433623388739 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) = 53.410036730218486 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) = 101.85562010504592 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) = 63.72196082899124 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) = 96.09333291814349 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) = -183.36216949243627 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) = -1.179098398655949 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) = -4.016527036641822 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) = -3.664946060930018 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) = -0.4870666358632789 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) = -5.958552220662412 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) = 0.3622399916259518 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) = 154.89992053481248 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) = 62.32681827489405 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) = 30.331666579855373 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) = -2.651770940244685 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) = 63.66709407647693 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) = 32.26534215486666 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) = -1.6164419797444782 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) = -86.44030031363042 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) = -10.732554472542807 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) = -8.95939500400829 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) = -21.32499592432456 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) = 2.3566992969999645 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) = 1.5095799924112716 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. === Verification check vc-periodicity-support end (2019-07-11 07:42:20) ===