!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 Supported species : Nb Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TTT (Configuration in file "config-Nb-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)) = 6602.8983525557005 2^p V(r_1,...,r_N) = 6602.89835255577 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 4.55713731e+01 -9.13458783e+01 -1.94523119e+01 | 4.55713731e+01 -9.13458783e+01 -1.94523119e+01 1 -6.97684247e+01 7.80618929e+01 1.30427729e+01 | -6.97684247e+01 7.80618929e+01 1.30427729e+01 2 -1.98319323e+01 -6.80664873e+01 -1.93038229e+01 | -1.98319323e+01 -6.80664873e+01 -1.93038229e+01 3 4.40289839e+01 8.13504727e+01 2.57133620e+01 | 4.40289839e+01 8.13504727e+01 2.57133620e+01 4 4.55713731e+01 -9.13458783e+01 -1.94523119e+01 | 4.55713731e+01 -9.13458783e+01 -1.94523119e+01 5 -6.97684247e+01 7.80618929e+01 1.30427729e+01 | -6.97684247e+01 7.80618929e+01 1.30427729e+01 6 -1.98319323e+01 -6.80664873e+01 -1.93038229e+01 | -1.98319323e+01 -6.80664873e+01 -1.93038229e+01 7 4.40289839e+01 8.13504727e+01 2.57133620e+01 | 4.40289839e+01 8.13504727e+01 2.57133620e+01 8 4.55713731e+01 -9.13458783e+01 -1.94523119e+01 | 4.55713731e+01 -9.13458783e+01 -1.94523119e+01 9 -6.97684247e+01 7.80618929e+01 1.30427729e+01 | -6.97684247e+01 7.80618929e+01 1.30427729e+01 10 -1.98319323e+01 -6.80664873e+01 -1.93038229e+01 | -1.98319323e+01 -6.80664873e+01 -1.93038229e+01 11 4.40289839e+01 8.13504727e+01 2.57133620e+01 | 4.40289839e+01 8.13504727e+01 2.57133620e+01 12 4.55713731e+01 -9.13458783e+01 -1.94523119e+01 | 4.55713731e+01 -9.13458783e+01 -1.94523119e+01 13 -6.97684247e+01 7.80618929e+01 1.30427729e+01 | -6.97684247e+01 7.80618929e+01 1.30427729e+01 14 -1.98319323e+01 -6.80664873e+01 -1.93038229e+01 | -1.98319323e+01 -6.80664873e+01 -1.93038229e+01 15 4.40289839e+01 8.13504727e+01 2.57133620e+01 | 4.40289839e+01 8.13504727e+01 2.57133620e+01 16 4.55713731e+01 -9.13458783e+01 -1.94523119e+01 | 4.55713731e+01 -9.13458783e+01 -1.94523119e+01 17 -6.97684247e+01 7.80618929e+01 1.30427729e+01 | -6.97684247e+01 7.80618929e+01 1.30427729e+01 18 -1.98319323e+01 -6.80664873e+01 -1.93038229e+01 | -1.98319323e+01 -6.80664873e+01 -1.93038229e+01 19 4.40289839e+01 8.13504727e+01 2.57133620e+01 | 4.40289839e+01 8.13504727e+01 2.57133620e+01 20 4.55713731e+01 -9.13458783e+01 -1.94523119e+01 | 4.55713731e+01 -9.13458783e+01 -1.94523119e+01 21 -6.97684247e+01 7.80618929e+01 1.30427729e+01 | -6.97684247e+01 7.80618929e+01 1.30427729e+01 22 -1.98319323e+01 -6.80664873e+01 -1.93038229e+01 | -1.98319323e+01 -6.80664873e+01 -1.93038229e+01 23 4.40289839e+01 8.13504727e+01 2.57133620e+01 | 4.40289839e+01 8.13504727e+01 2.57133620e+01 24 4.55713731e+01 -9.13458783e+01 -1.94523119e+01 | 4.55713731e+01 -9.13458783e+01 -1.94523119e+01 25 -6.97684247e+01 7.80618929e+01 1.30427729e+01 | -6.97684247e+01 7.80618929e+01 1.30427729e+01 26 -1.98319323e+01 -6.80664873e+01 -1.93038229e+01 | -1.98319323e+01 -6.80664873e+01 -1.93038229e+01 27 4.40289839e+01 8.13504727e+01 2.57133620e+01 | 4.40289839e+01 8.13504727e+01 2.57133620e+01 28 4.55713731e+01 -9.13458783e+01 -1.94523119e+01 | 4.55713731e+01 -9.13458783e+01 -1.94523119e+01 29 -6.97684247e+01 7.80618929e+01 1.30427729e+01 | -6.97684247e+01 7.80618929e+01 1.30427729e+01 30 -1.98319323e+01 -6.80664873e+01 -1.93038229e+01 | -1.98319323e+01 -6.80664873e+01 -1.93038229e+01 31 4.40289839e+01 8.13504727e+01 2.57133620e+01 | 4.40289839e+01 8.13504727e+01 2.57133620e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TTF (Configuration in file "config-Nb-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)) = 908.0894832771794 2^p V(r_1,...,r_N) = 908.0894832771763 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 6.10837566e+01 7.98542145e+01 -2.44424209e+02 | 6.10837566e+01 7.98542145e+01 -2.44424209e+02 1 -7.64149105e+01 -4.26402378e+01 -2.45409874e+02 | -7.64149105e+01 -4.26402378e+01 -2.45409874e+02 2 -4.23364465e+01 -2.62086017e+01 2.30536785e+02 | -4.23364465e+01 -2.62086017e+01 2.30536785e+02 3 5.76676005e+01 -1.10053750e+01 2.59297297e+02 | 5.76676005e+01 -1.10053750e+01 2.59297297e+02 4 6.10837566e+01 7.98542145e+01 -2.44424209e+02 | 6.10837566e+01 7.98542145e+01 -2.44424209e+02 5 -7.64149105e+01 -4.26402378e+01 -2.45409874e+02 | -7.64149105e+01 -4.26402378e+01 -2.45409874e+02 6 -4.23364465e+01 -2.62086017e+01 2.30536785e+02 | -4.23364465e+01 -2.62086017e+01 2.30536785e+02 7 5.76676005e+01 -1.10053750e+01 2.59297297e+02 | 5.76676005e+01 -1.10053750e+01 2.59297297e+02 8 6.10837566e+01 7.98542145e+01 -2.44424209e+02 | 6.10837566e+01 7.98542145e+01 -2.44424209e+02 9 -7.64149105e+01 -4.26402378e+01 -2.45409874e+02 | -7.64149105e+01 -4.26402378e+01 -2.45409874e+02 10 -4.23364465e+01 -2.62086017e+01 2.30536785e+02 | -4.23364465e+01 -2.62086017e+01 2.30536785e+02 11 5.76676005e+01 -1.10053750e+01 2.59297297e+02 | 5.76676005e+01 -1.10053750e+01 2.59297297e+02 12 6.10837566e+01 7.98542145e+01 -2.44424209e+02 | 6.10837566e+01 7.98542145e+01 -2.44424209e+02 13 -7.64149105e+01 -4.26402378e+01 -2.45409874e+02 | -7.64149105e+01 -4.26402378e+01 -2.45409874e+02 14 -4.23364465e+01 -2.62086017e+01 2.30536785e+02 | -4.23364465e+01 -2.62086017e+01 2.30536785e+02 15 5.76676005e+01 -1.10053750e+01 2.59297297e+02 | 5.76676005e+01 -1.10053750e+01 2.59297297e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TFT (Configuration in file "config-Nb-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)) = 970.9253957031659 2^p V(r_1,...,r_N) = 970.9253957031634 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 3.87629885e+01 -2.46931314e+02 -4.58252152e+01 | 3.87629885e+01 -2.46931314e+02 -4.58252152e+01 1 -5.33631591e+01 2.61208235e+02 -2.40847278e+01 | -5.33631591e+01 2.61208235e+02 -2.40847278e+01 2 -5.25527638e+01 -2.64581230e+02 2.99724250e+01 | -5.25527638e+01 -2.64581230e+02 2.99724250e+01 3 6.71529344e+01 2.50304309e+02 3.99375180e+01 | 6.71529344e+01 2.50304309e+02 3.99375180e+01 4 3.87629885e+01 -2.46931314e+02 -4.58252152e+01 | 3.87629885e+01 -2.46931314e+02 -4.58252152e+01 5 -5.33631591e+01 2.61208235e+02 -2.40847278e+01 | -5.33631591e+01 2.61208235e+02 -2.40847278e+01 6 -5.25527638e+01 -2.64581230e+02 2.99724250e+01 | -5.25527638e+01 -2.64581230e+02 2.99724250e+01 7 6.71529344e+01 2.50304309e+02 3.99375180e+01 | 6.71529344e+01 2.50304309e+02 3.99375180e+01 8 3.87629885e+01 -2.46931314e+02 -4.58252152e+01 | 3.87629885e+01 -2.46931314e+02 -4.58252152e+01 9 -5.33631591e+01 2.61208235e+02 -2.40847278e+01 | -5.33631591e+01 2.61208235e+02 -2.40847278e+01 10 -5.25527638e+01 -2.64581230e+02 2.99724250e+01 | -5.25527638e+01 -2.64581230e+02 2.99724250e+01 11 6.71529344e+01 2.50304309e+02 3.99375180e+01 | 6.71529344e+01 2.50304309e+02 3.99375180e+01 12 3.87629885e+01 -2.46931314e+02 -4.58252152e+01 | 3.87629885e+01 -2.46931314e+02 -4.58252152e+01 13 -5.33631591e+01 2.61208235e+02 -2.40847278e+01 | -5.33631591e+01 2.61208235e+02 -2.40847278e+01 14 -5.25527638e+01 -2.64581230e+02 2.99724250e+01 | -5.25527638e+01 -2.64581230e+02 2.99724250e+01 15 6.71529344e+01 2.50304309e+02 3.99375180e+01 | 6.71529344e+01 2.50304309e+02 3.99375180e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TFF (Configuration in file "config-Nb-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)) = 66.8911726124778 2^p V(r_1,...,r_N) = 66.89117261247775 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 -1.42489377e+01 -5.00784880e+01 -5.55388526e+01 | -1.42489377e+01 -5.00784880e+01 -5.55388526e+01 1 1.36049761e+01 3.09533374e+01 -3.63837426e+01 | 1.36049761e+01 3.09533374e+01 -3.63837426e+01 2 4.47287892e+01 -5.56640693e+01 4.20813205e+01 | 4.47287892e+01 -5.56640693e+01 4.20813205e+01 3 -4.40848277e+01 7.47892199e+01 4.98412748e+01 | -4.40848277e+01 7.47892199e+01 4.98412748e+01 4 -1.42489377e+01 -5.00784880e+01 -5.55388526e+01 | -1.42489377e+01 -5.00784880e+01 -5.55388526e+01 5 1.36049761e+01 3.09533374e+01 -3.63837426e+01 | 1.36049761e+01 3.09533374e+01 -3.63837426e+01 6 4.47287892e+01 -5.56640693e+01 4.20813205e+01 | 4.47287892e+01 -5.56640693e+01 4.20813205e+01 7 -4.40848277e+01 7.47892199e+01 4.98412748e+01 | -4.40848277e+01 7.47892199e+01 4.98412748e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FTT (Configuration in file "config-Nb-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)) = 1018.4586553329966 2^p V(r_1,...,r_N) = 1018.4586553329902 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 -2.49170367e+02 -5.92088421e+01 6.84458092e+01 | -2.49170367e+02 -5.92088421e+01 6.84458092e+01 1 2.54724145e+02 4.25811036e+01 -1.01183698e+01 | 2.54724145e+02 4.25811036e+01 -1.01183698e+01 2 2.80757334e+02 -8.38279991e+01 -2.70341601e+01 | 2.80757334e+02 -8.38279991e+01 -2.70341601e+01 3 -2.86311112e+02 1.00455738e+02 -3.12932793e+01 | -2.86311112e+02 1.00455738e+02 -3.12932793e+01 4 -2.49170367e+02 -5.92088421e+01 6.84458092e+01 | -2.49170367e+02 -5.92088421e+01 6.84458092e+01 5 2.54724145e+02 4.25811036e+01 -1.01183698e+01 | 2.54724145e+02 4.25811036e+01 -1.01183698e+01 6 2.80757334e+02 -8.38279991e+01 -2.70341601e+01 | 2.80757334e+02 -8.38279991e+01 -2.70341601e+01 7 -2.86311112e+02 1.00455738e+02 -3.12932793e+01 | -2.86311112e+02 1.00455738e+02 -3.12932793e+01 8 -2.49170367e+02 -5.92088421e+01 6.84458092e+01 | -2.49170367e+02 -5.92088421e+01 6.84458092e+01 9 2.54724145e+02 4.25811036e+01 -1.01183698e+01 | 2.54724145e+02 4.25811036e+01 -1.01183698e+01 10 2.80757334e+02 -8.38279991e+01 -2.70341601e+01 | 2.80757334e+02 -8.38279991e+01 -2.70341601e+01 11 -2.86311112e+02 1.00455738e+02 -3.12932793e+01 | -2.86311112e+02 1.00455738e+02 -3.12932793e+01 12 -2.49170367e+02 -5.92088421e+01 6.84458092e+01 | -2.49170367e+02 -5.92088421e+01 6.84458092e+01 13 2.54724145e+02 4.25811036e+01 -1.01183698e+01 | 2.54724145e+02 4.25811036e+01 -1.01183698e+01 14 2.80757334e+02 -8.38279991e+01 -2.70341601e+01 | 2.80757334e+02 -8.38279991e+01 -2.70341601e+01 15 -2.86311112e+02 1.00455738e+02 -3.12932793e+01 | -2.86311112e+02 1.00455738e+02 -3.12932793e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FTF (Configuration in file "config-Nb-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)) = 72.08375371067359 2^p V(r_1,...,r_N) = 72.08375371067365 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 -6.44845426e+01 3.39359918e+00 -5.91813651e+01 | -6.44845426e+01 3.39359918e+00 -5.91813651e+01 1 3.83552233e+01 7.28596484e+00 -4.47801259e+01 | 3.83552233e+01 7.28596484e+00 -4.47801259e+01 2 6.92653950e+01 8.69720340e+00 6.16183219e+01 | 6.92653950e+01 8.69720340e+00 6.16183219e+01 3 -4.31360757e+01 -1.93767674e+01 4.23431691e+01 | -4.31360757e+01 -1.93767674e+01 4.23431691e+01 4 -6.44845426e+01 3.39359918e+00 -5.91813651e+01 | -6.44845426e+01 3.39359918e+00 -5.91813651e+01 5 3.83552233e+01 7.28596484e+00 -4.47801259e+01 | 3.83552233e+01 7.28596484e+00 -4.47801259e+01 6 6.92653950e+01 8.69720340e+00 6.16183219e+01 | 6.92653950e+01 8.69720340e+00 6.16183219e+01 7 -4.31360757e+01 -1.93767674e+01 4.23431691e+01 | -4.31360757e+01 -1.93767674e+01 4.23431691e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FFT (Configuration in file "config-Nb-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)) = 123.90019161320124 2^p V(r_1,...,r_N) = 123.90019161320124 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 -7.03082185e+01 -5.62890085e+01 4.10257193e+01 | -7.03082185e+01 -5.62890085e+01 4.10257193e+01 1 6.30663804e+01 5.51319597e+01 -3.30085212e+01 | 6.30663804e+01 5.51319597e+01 -3.30085212e+01 2 9.87267519e+01 -7.06005162e+01 -1.93452036e+01 | 9.87267519e+01 -7.06005162e+01 -1.93452036e+01 3 -9.14849139e+01 7.17575650e+01 1.13280055e+01 | -9.14849139e+01 7.17575650e+01 1.13280055e+01 4 -7.03082185e+01 -5.62890085e+01 4.10257193e+01 | -7.03082185e+01 -5.62890085e+01 4.10257193e+01 5 6.30663804e+01 5.51319597e+01 -3.30085212e+01 | 6.30663804e+01 5.51319597e+01 -3.30085212e+01 6 9.87267519e+01 -7.06005162e+01 -1.93452036e+01 | 9.87267519e+01 -7.06005162e+01 -1.93452036e+01 7 -9.14849139e+01 7.17575650e+01 1.13280055e+01 | -9.14849139e+01 7.17575650e+01 1.13280055e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 73.44482487815245 2^p V(r_1,...,r_N) = 73.44482487814994 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 -1.75214635e+01 -4.34277400e+01 -5.15163450e+01 | -1.75214635e+01 -4.34277400e+01 -5.15163450e+01 1 1.52231352e+01 2.41166159e+01 -3.56799283e+01 | 1.52231352e+01 2.41166159e+01 -3.56799283e+01 2 1.94858110e+01 -2.97293621e+01 3.23472384e+01 | 1.94858110e+01 -2.97293621e+01 3.23472384e+01 3 -1.71874827e+01 4.90404861e+01 5.48490349e+01 | -1.71874827e+01 4.90404861e+01 5.48490349e+01 4 -1.75214635e+01 -4.34277400e+01 -5.15163450e+01 | -1.75214635e+01 -4.34277400e+01 -5.15163450e+01 5 1.52231352e+01 2.41166159e+01 -3.56799283e+01 | 1.52231352e+01 2.41166159e+01 -3.56799283e+01 6 1.94858110e+01 -2.97293621e+01 3.23472384e+01 | 1.94858110e+01 -2.97293621e+01 3.23472384e+01 7 -1.71874827e+01 4.90404861e+01 5.48490349e+01 | -1.71874827e+01 4.90404861e+01 5.48490349e+01 8 -1.75214635e+01 -4.34277400e+01 -5.15163450e+01 | -1.75214635e+01 -4.34277400e+01 -5.15163450e+01 9 1.52231352e+01 2.41166159e+01 -3.56799283e+01 | 1.52231352e+01 2.41166159e+01 -3.56799283e+01 10 1.94858110e+01 -2.97293621e+01 3.23472384e+01 | 1.94858110e+01 -2.97293621e+01 3.23472384e+01 11 -1.71874827e+01 4.90404861e+01 5.48490349e+01 | -1.71874827e+01 4.90404861e+01 5.48490349e+01 12 -1.75214635e+01 -4.34277400e+01 -5.15163450e+01 | -1.75214635e+01 -4.34277400e+01 -5.15163450e+01 13 1.52231352e+01 2.41166159e+01 -3.56799283e+01 | 1.52231352e+01 2.41166159e+01 -3.56799283e+01 14 1.94858110e+01 -2.97293621e+01 3.23472384e+01 | 1.94858110e+01 -2.97293621e+01 3.23472384e+01 15 -1.71874827e+01 4.90404861e+01 5.48490349e+01 | -1.71874827e+01 4.90404861e+01 5.48490349e+01 16 -1.75214635e+01 -4.34277400e+01 -5.15163450e+01 | -1.75214635e+01 -4.34277400e+01 -5.15163450e+01 17 1.52231352e+01 2.41166159e+01 -3.56799283e+01 | 1.52231352e+01 2.41166159e+01 -3.56799283e+01 18 1.94858110e+01 -2.97293621e+01 3.23472384e+01 | 1.94858110e+01 -2.97293621e+01 3.23472384e+01 19 -1.71874827e+01 4.90404861e+01 5.48490349e+01 | -1.71874827e+01 4.90404861e+01 5.48490349e+01 20 -1.75214635e+01 -4.34277400e+01 -5.15163450e+01 | -1.75214635e+01 -4.34277400e+01 -5.15163450e+01 21 1.52231352e+01 2.41166159e+01 -3.56799283e+01 | 1.52231352e+01 2.41166159e+01 -3.56799283e+01 22 1.94858110e+01 -2.97293621e+01 3.23472384e+01 | 1.94858110e+01 -2.97293621e+01 3.23472384e+01 23 -1.71874827e+01 4.90404861e+01 5.48490349e+01 | -1.71874827e+01 4.90404861e+01 5.48490349e+01 24 -1.75214635e+01 -4.34277400e+01 -5.15163450e+01 | -1.75214635e+01 -4.34277400e+01 -5.15163450e+01 25 1.52231352e+01 2.41166159e+01 -3.56799283e+01 | 1.52231352e+01 2.41166159e+01 -3.56799283e+01 26 1.94858110e+01 -2.97293621e+01 3.23472384e+01 | 1.94858110e+01 -2.97293621e+01 3.23472384e+01 27 -1.71874827e+01 4.90404861e+01 5.48490349e+01 | -1.71874827e+01 4.90404861e+01 5.48490349e+01 28 -1.75214635e+01 -4.34277400e+01 -5.15163450e+01 | -1.75214635e+01 -4.34277400e+01 -5.15163450e+01 29 1.52231352e+01 2.41166159e+01 -3.56799283e+01 | 1.52231352e+01 2.41166159e+01 -3.56799283e+01 30 1.94858110e+01 -2.97293621e+01 3.23472384e+01 | 1.94858110e+01 -2.97293621e+01 3.23472384e+01 31 -1.71874827e+01 4.90404861e+01 5.48490349e+01 | -1.71874827e+01 4.90404861e+01 5.48490349e+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)) = 75.52754533187684 2^p V(r_1,...,r_N) = 75.52754533187688 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 5.13809867e+00 -4.22692037e+01 -4.32006344e+01 | 5.13809867e+00 -4.22692037e+01 -4.32006344e+01 1 -2.36392852e+01 4.90401771e+01 -5.92971911e+01 | -2.36392852e+01 4.90401771e+01 -5.92971911e+01 2 2.20547523e+01 -5.27626421e+01 4.94203682e+01 | 2.20547523e+01 -5.27626421e+01 4.94203682e+01 3 -3.55356582e+00 4.59916687e+01 5.30774573e+01 | -3.55356582e+00 4.59916687e+01 5.30774573e+01 4 5.13809867e+00 -4.22692037e+01 -4.32006344e+01 | 5.13809867e+00 -4.22692037e+01 -4.32006344e+01 5 -2.36392852e+01 4.90401771e+01 -5.92971911e+01 | -2.36392852e+01 4.90401771e+01 -5.92971911e+01 6 2.20547523e+01 -5.27626421e+01 4.94203682e+01 | 2.20547523e+01 -5.27626421e+01 4.94203682e+01 7 -3.55356582e+00 4.59916687e+01 5.30774573e+01 | -3.55356582e+00 4.59916687e+01 5.30774573e+01 8 5.13809867e+00 -4.22692037e+01 -4.32006344e+01 | 5.13809867e+00 -4.22692037e+01 -4.32006344e+01 9 -2.36392852e+01 4.90401771e+01 -5.92971911e+01 | -2.36392852e+01 4.90401771e+01 -5.92971911e+01 10 2.20547523e+01 -5.27626421e+01 4.94203682e+01 | 2.20547523e+01 -5.27626421e+01 4.94203682e+01 11 -3.55356582e+00 4.59916687e+01 5.30774573e+01 | -3.55356582e+00 4.59916687e+01 5.30774573e+01 12 5.13809867e+00 -4.22692037e+01 -4.32006344e+01 | 5.13809867e+00 -4.22692037e+01 -4.32006344e+01 13 -2.36392852e+01 4.90401771e+01 -5.92971911e+01 | -2.36392852e+01 4.90401771e+01 -5.92971911e+01 14 2.20547523e+01 -5.27626421e+01 4.94203682e+01 | 2.20547523e+01 -5.27626421e+01 4.94203682e+01 15 -3.55356582e+00 4.59916687e+01 5.30774573e+01 | -3.55356582e+00 4.59916687e+01 5.30774573e+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)) = 149.6891269107725 2^p V(r_1,...,r_N) = 149.6891269107725 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 3.12686853e+01 -7.15833705e+01 -8.41892011e+01 | 3.12686853e+01 -7.15833705e+01 -8.41892011e+01 1 -7.94935133e+00 2.00767404e+01 -3.25436800e+00 | -7.94935133e+00 2.00767404e+01 -3.25436800e+00 2 -8.07820954e+01 -6.87777945e+01 2.64592062e+01 | -8.07820954e+01 -6.87777945e+01 2.64592062e+01 3 5.74627614e+01 1.20284425e+02 6.09843629e+01 | 5.74627614e+01 1.20284425e+02 6.09843629e+01 4 3.12686853e+01 -7.15833705e+01 -8.41892011e+01 | 3.12686853e+01 -7.15833705e+01 -8.41892011e+01 5 -7.94935133e+00 2.00767404e+01 -3.25436800e+00 | -7.94935133e+00 2.00767404e+01 -3.25436800e+00 6 -8.07820954e+01 -6.87777945e+01 2.64592062e+01 | -8.07820954e+01 -6.87777945e+01 2.64592062e+01 7 5.74627614e+01 1.20284425e+02 6.09843629e+01 | 5.74627614e+01 1.20284425e+02 6.09843629e+01 8 3.12686853e+01 -7.15833705e+01 -8.41892011e+01 | 3.12686853e+01 -7.15833705e+01 -8.41892011e+01 9 -7.94935133e+00 2.00767404e+01 -3.25436800e+00 | -7.94935133e+00 2.00767404e+01 -3.25436800e+00 10 -8.07820954e+01 -6.87777945e+01 2.64592062e+01 | -8.07820954e+01 -6.87777945e+01 2.64592062e+01 11 5.74627614e+01 1.20284425e+02 6.09843629e+01 | 5.74627614e+01 1.20284425e+02 6.09843629e+01 12 3.12686853e+01 -7.15833705e+01 -8.41892011e+01 | 3.12686853e+01 -7.15833705e+01 -8.41892011e+01 13 -7.94935133e+00 2.00767404e+01 -3.25436800e+00 | -7.94935133e+00 2.00767404e+01 -3.25436800e+00 14 -8.07820954e+01 -6.87777945e+01 2.64592062e+01 | -8.07820954e+01 -6.87777945e+01 2.64592062e+01 15 5.74627614e+01 1.20284425e+02 6.09843629e+01 | 5.74627614e+01 1.20284425e+02 6.09843629e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.3171394634159592 2^p V(r_1,...,r_N) = -1.3171394634159515 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 1.67301985e+01 -2.95810153e+01 -1.00563865e+01 | 1.67301985e+01 -2.95810153e+01 -1.00563865e+01 1 -2.63137662e+01 2.30808564e+01 -2.62144690e+01 | -2.63137662e+01 2.30808564e+01 -2.62144690e+01 2 3.19584123e+00 -7.79220684e+00 7.87947262e+00 | 3.19584123e+00 -7.79220684e+00 7.87947262e+00 3 6.38772647e+00 1.42923657e+01 2.83913828e+01 | 6.38772647e+00 1.42923657e+01 2.83913828e+01 4 1.67301985e+01 -2.95810153e+01 -1.00563865e+01 | 1.67301985e+01 -2.95810153e+01 -1.00563865e+01 5 -2.63137662e+01 2.30808564e+01 -2.62144690e+01 | -2.63137662e+01 2.30808564e+01 -2.62144690e+01 6 3.19584123e+00 -7.79220684e+00 7.87947262e+00 | 3.19584123e+00 -7.79220684e+00 7.87947262e+00 7 6.38772647e+00 1.42923657e+01 2.83913828e+01 | 6.38772647e+00 1.42923657e+01 2.83913828e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 67.17218160735888 2^p V(r_1,...,r_N) = 67.17218160735877 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 -4.72048288e+01 -7.06665133e+00 -4.39445270e+01 | -4.72048288e+01 -7.06665133e+00 -4.39445270e+01 1 2.66381989e+01 -3.04620660e+01 -1.66621281e+01 | 2.66381989e+01 -3.04620660e+01 -1.66621281e+01 2 4.95820218e+01 2.44990678e+01 5.20143045e+01 | 4.95820218e+01 2.44990678e+01 5.20143045e+01 3 -2.90153919e+01 1.30296495e+01 8.59235055e+00 | -2.90153919e+01 1.30296495e+01 8.59235055e+00 4 -4.72048288e+01 -7.06665133e+00 -4.39445270e+01 | -4.72048288e+01 -7.06665133e+00 -4.39445270e+01 5 2.66381989e+01 -3.04620660e+01 -1.66621281e+01 | 2.66381989e+01 -3.04620660e+01 -1.66621281e+01 6 4.95820218e+01 2.44990678e+01 5.20143045e+01 | 4.95820218e+01 2.44990678e+01 5.20143045e+01 7 -2.90153919e+01 1.30296495e+01 8.59235055e+00 | -2.90153919e+01 1.30296495e+01 8.59235055e+00 8 -4.72048288e+01 -7.06665133e+00 -4.39445270e+01 | -4.72048288e+01 -7.06665133e+00 -4.39445270e+01 9 2.66381989e+01 -3.04620660e+01 -1.66621281e+01 | 2.66381989e+01 -3.04620660e+01 -1.66621281e+01 10 4.95820218e+01 2.44990678e+01 5.20143045e+01 | 4.95820218e+01 2.44990678e+01 5.20143045e+01 11 -2.90153919e+01 1.30296495e+01 8.59235055e+00 | -2.90153919e+01 1.30296495e+01 8.59235055e+00 12 -4.72048288e+01 -7.06665133e+00 -4.39445270e+01 | -4.72048288e+01 -7.06665133e+00 -4.39445270e+01 13 2.66381989e+01 -3.04620660e+01 -1.66621281e+01 | 2.66381989e+01 -3.04620660e+01 -1.66621281e+01 14 4.95820218e+01 2.44990678e+01 5.20143045e+01 | 4.95820218e+01 2.44990678e+01 5.20143045e+01 15 -2.90153919e+01 1.30296495e+01 8.59235055e+00 | -2.90153919e+01 1.30296495e+01 8.59235055e+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)) = 2.937849893731159 2^p V(r_1,...,r_N) = 2.9378498937311393 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 -1.85407382e+01 -3.83670066e+01 -3.36072857e+01 | -1.85407382e+01 -3.83670066e+01 -3.36072857e+01 1 3.53293336e+01 1.32475523e+01 -1.14947894e+01 | 3.53293336e+01 1.32475523e+01 -1.14947894e+01 2 1.54071826e+01 7.10066639e+00 1.37871510e+01 | 1.54071826e+01 7.10066639e+00 1.37871510e+01 3 -3.21957780e+01 1.80187879e+01 3.13149241e+01 | -3.21957780e+01 1.80187879e+01 3.13149241e+01 4 -1.85407382e+01 -3.83670066e+01 -3.36072857e+01 | -1.85407382e+01 -3.83670066e+01 -3.36072857e+01 5 3.53293336e+01 1.32475523e+01 -1.14947894e+01 | 3.53293336e+01 1.32475523e+01 -1.14947894e+01 6 1.54071826e+01 7.10066639e+00 1.37871510e+01 | 1.54071826e+01 7.10066639e+00 1.37871510e+01 7 -3.21957780e+01 1.80187879e+01 3.13149241e+01 | -3.21957780e+01 1.80187879e+01 3.13149241e+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)) = 6.296055648879553 2^p V(r_1,...,r_N) = 6.296055648879521 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 -1.88759837e+01 -3.27377224e+01 -1.97937959e+01 | -1.88759837e+01 -3.27377224e+01 -1.97937959e+01 1 7.33555015e+00 1.12581678e+01 -2.61137846e+00 | 7.33555015e+00 1.12581678e+01 -2.61137846e+00 2 4.66795131e+01 -2.14907737e+01 1.60603567e+01 | 4.66795131e+01 -2.14907737e+01 1.60603567e+01 3 -3.51390795e+01 4.29703283e+01 6.34481759e+00 | -3.51390795e+01 4.29703283e+01 6.34481759e+00 4 -1.88759837e+01 -3.27377224e+01 -1.97937959e+01 | -1.88759837e+01 -3.27377224e+01 -1.97937959e+01 5 7.33555015e+00 1.12581678e+01 -2.61137846e+00 | 7.33555015e+00 1.12581678e+01 -2.61137846e+00 6 4.66795131e+01 -2.14907737e+01 1.60603567e+01 | 4.66795131e+01 -2.14907737e+01 1.60603567e+01 7 -3.51390795e+01 4.29703283e+01 6.34481759e+00 | -3.51390795e+01 4.29703283e+01 6.34481759e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Ni, PBC = TTT (Configuration in file "config-NbNi-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)) = 6177.604566744606 2^p V(r_1,...,r_N) = 6177.604566744706 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 4.62062815e+01 -4.68968764e+01 3.88478154e+00 | 4.62062815e+01 -4.68968764e+01 3.88478154e+00 1 -6.24333100e+01 -6.18913872e+01 1.06859006e+02 | -6.24333100e+01 -6.18913872e+01 1.06859006e+02 2 -6.67208627e+01 5.86979352e+01 -8.98813240e+01 | -6.67208627e+01 5.86979352e+01 -8.98813240e+01 3 8.29478912e+01 5.00903285e+01 -2.08624634e+01 | 8.29478912e+01 5.00903285e+01 -2.08624634e+01 4 4.62062815e+01 -4.68968764e+01 3.88478154e+00 | 4.62062815e+01 -4.68968764e+01 3.88478154e+00 5 -6.24333100e+01 -6.18913872e+01 1.06859006e+02 | -6.24333100e+01 -6.18913872e+01 1.06859006e+02 6 -6.67208627e+01 5.86979352e+01 -8.98813240e+01 | -6.67208627e+01 5.86979352e+01 -8.98813240e+01 7 8.29478912e+01 5.00903285e+01 -2.08624634e+01 | 8.29478912e+01 5.00903285e+01 -2.08624634e+01 8 4.62062815e+01 -4.68968764e+01 3.88478154e+00 | 4.62062815e+01 -4.68968764e+01 3.88478154e+00 9 -6.24333100e+01 -6.18913872e+01 1.06859006e+02 | -6.24333100e+01 -6.18913872e+01 1.06859006e+02 10 -6.67208627e+01 5.86979352e+01 -8.98813240e+01 | -6.67208627e+01 5.86979352e+01 -8.98813240e+01 11 8.29478912e+01 5.00903285e+01 -2.08624634e+01 | 8.29478912e+01 5.00903285e+01 -2.08624634e+01 12 4.62062815e+01 -4.68968764e+01 3.88478154e+00 | 4.62062815e+01 -4.68968764e+01 3.88478154e+00 13 -6.24333100e+01 -6.18913872e+01 1.06859006e+02 | -6.24333100e+01 -6.18913872e+01 1.06859006e+02 14 -6.67208627e+01 5.86979352e+01 -8.98813240e+01 | -6.67208627e+01 5.86979352e+01 -8.98813240e+01 15 8.29478912e+01 5.00903285e+01 -2.08624634e+01 | 8.29478912e+01 5.00903285e+01 -2.08624634e+01 16 4.62062815e+01 -4.68968764e+01 3.88478154e+00 | 4.62062815e+01 -4.68968764e+01 3.88478154e+00 17 -6.24333100e+01 -6.18913872e+01 1.06859006e+02 | -6.24333100e+01 -6.18913872e+01 1.06859006e+02 18 -6.67208627e+01 5.86979352e+01 -8.98813240e+01 | -6.67208627e+01 5.86979352e+01 -8.98813240e+01 19 8.29478912e+01 5.00903285e+01 -2.08624634e+01 | 8.29478912e+01 5.00903285e+01 -2.08624634e+01 20 4.62062815e+01 -4.68968764e+01 3.88478154e+00 | 4.62062815e+01 -4.68968764e+01 3.88478154e+00 21 -6.24333100e+01 -6.18913872e+01 1.06859006e+02 | -6.24333100e+01 -6.18913872e+01 1.06859006e+02 22 -6.67208627e+01 5.86979352e+01 -8.98813240e+01 | -6.67208627e+01 5.86979352e+01 -8.98813240e+01 23 8.29478912e+01 5.00903285e+01 -2.08624634e+01 | 8.29478912e+01 5.00903285e+01 -2.08624634e+01 24 4.62062815e+01 -4.68968764e+01 3.88478154e+00 | 4.62062815e+01 -4.68968764e+01 3.88478154e+00 25 -6.24333100e+01 -6.18913872e+01 1.06859006e+02 | -6.24333100e+01 -6.18913872e+01 1.06859006e+02 26 -6.67208627e+01 5.86979352e+01 -8.98813240e+01 | -6.67208627e+01 5.86979352e+01 -8.98813240e+01 27 8.29478912e+01 5.00903285e+01 -2.08624634e+01 | 8.29478912e+01 5.00903285e+01 -2.08624634e+01 28 4.62062815e+01 -4.68968764e+01 3.88478154e+00 | 4.62062815e+01 -4.68968764e+01 3.88478154e+00 29 -6.24333100e+01 -6.18913872e+01 1.06859006e+02 | -6.24333100e+01 -6.18913872e+01 1.06859006e+02 30 -6.67208627e+01 5.86979352e+01 -8.98813240e+01 | -6.67208627e+01 5.86979352e+01 -8.98813240e+01 31 8.29478912e+01 5.00903285e+01 -2.08624634e+01 | 8.29478912e+01 5.00903285e+01 -2.08624634e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Ni, PBC = TTF (Configuration in file "config-NbNi-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)) = 93.84730021313798 2^p V(r_1,...,r_N) = 93.84730021313784 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 -3.23823688e+01 1.70411156e+01 -4.25014258e+01 | -3.23823688e+01 1.70411156e+01 -4.25014258e+01 1 2.32746838e+01 -2.95599685e+01 -5.02714064e+01 | 2.32746838e+01 -2.95599685e+01 -5.02714064e+01 2 2.78123171e+01 2.15439719e+01 4.34362886e+01 | 2.78123171e+01 2.15439719e+01 4.34362886e+01 3 -1.87046320e+01 -9.02511899e+00 4.93365436e+01 | -1.87046320e+01 -9.02511899e+00 4.93365436e+01 4 -3.23823688e+01 1.70411156e+01 -4.25014258e+01 | -3.23823688e+01 1.70411156e+01 -4.25014258e+01 5 2.32746838e+01 -2.95599685e+01 -5.02714064e+01 | 2.32746838e+01 -2.95599685e+01 -5.02714064e+01 6 2.78123171e+01 2.15439719e+01 4.34362886e+01 | 2.78123171e+01 2.15439719e+01 4.34362886e+01 7 -1.87046320e+01 -9.02511899e+00 4.93365436e+01 | -1.87046320e+01 -9.02511899e+00 4.93365436e+01 8 -3.23823688e+01 1.70411156e+01 -4.25014258e+01 | -3.23823688e+01 1.70411156e+01 -4.25014258e+01 9 2.32746838e+01 -2.95599685e+01 -5.02714064e+01 | 2.32746838e+01 -2.95599685e+01 -5.02714064e+01 10 2.78123171e+01 2.15439719e+01 4.34362886e+01 | 2.78123171e+01 2.15439719e+01 4.34362886e+01 11 -1.87046320e+01 -9.02511899e+00 4.93365436e+01 | -1.87046320e+01 -9.02511899e+00 4.93365436e+01 12 -3.23823688e+01 1.70411156e+01 -4.25014258e+01 | -3.23823688e+01 1.70411156e+01 -4.25014258e+01 13 2.32746838e+01 -2.95599685e+01 -5.02714064e+01 | 2.32746838e+01 -2.95599685e+01 -5.02714064e+01 14 2.78123171e+01 2.15439719e+01 4.34362886e+01 | 2.78123171e+01 2.15439719e+01 4.34362886e+01 15 -1.87046320e+01 -9.02511899e+00 4.93365436e+01 | -1.87046320e+01 -9.02511899e+00 4.93365436e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Ni, PBC = TFT (Configuration in file "config-NbNi-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)) = 52.68978924111361 2^p V(r_1,...,r_N) = 52.68978924111379 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 -1.28483681e+01 -4.86729256e+01 -1.35334658e+01 | -1.28483681e+01 -4.86729256e+01 -1.35334658e+01 1 -1.28846568e+01 2.98228361e+01 -5.40780576e+00 | -1.28846568e+01 2.98228361e+01 -5.40780576e+00 2 7.09363929e+00 -3.19112221e+01 1.05454283e+01 | 7.09363929e+00 -3.19112221e+01 1.05454283e+01 3 1.86393856e+01 5.07613116e+01 8.39584323e+00 | 1.86393856e+01 5.07613116e+01 8.39584323e+00 4 -1.28483681e+01 -4.86729256e+01 -1.35334658e+01 | -1.28483681e+01 -4.86729256e+01 -1.35334658e+01 5 -1.28846568e+01 2.98228361e+01 -5.40780576e+00 | -1.28846568e+01 2.98228361e+01 -5.40780576e+00 6 7.09363929e+00 -3.19112221e+01 1.05454283e+01 | 7.09363929e+00 -3.19112221e+01 1.05454283e+01 7 1.86393856e+01 5.07613116e+01 8.39584323e+00 | 1.86393856e+01 5.07613116e+01 8.39584323e+00 8 -1.28483681e+01 -4.86729256e+01 -1.35334658e+01 | -1.28483681e+01 -4.86729256e+01 -1.35334658e+01 9 -1.28846568e+01 2.98228361e+01 -5.40780576e+00 | -1.28846568e+01 2.98228361e+01 -5.40780576e+00 10 7.09363929e+00 -3.19112221e+01 1.05454283e+01 | 7.09363929e+00 -3.19112221e+01 1.05454283e+01 11 1.86393856e+01 5.07613116e+01 8.39584323e+00 | 1.86393856e+01 5.07613116e+01 8.39584323e+00 12 -1.28483681e+01 -4.86729256e+01 -1.35334658e+01 | -1.28483681e+01 -4.86729256e+01 -1.35334658e+01 13 -1.28846568e+01 2.98228361e+01 -5.40780576e+00 | -1.28846568e+01 2.98228361e+01 -5.40780576e+00 14 7.09363929e+00 -3.19112221e+01 1.05454283e+01 | 7.09363929e+00 -3.19112221e+01 1.05454283e+01 15 1.86393856e+01 5.07613116e+01 8.39584323e+00 | 1.86393856e+01 5.07613116e+01 8.39584323e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Ni, PBC = TFF (Configuration in file "config-NbNi-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)) = 6.280225569937256 2^p V(r_1,...,r_N) = 6.280225569937301 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 1.83220354e+01 -2.00103795e+01 -1.88545025e+01 | 1.83220354e+01 -2.00103795e+01 -1.88545025e+01 1 -1.93546972e+01 2.82478228e+01 -3.15542195e+01 | -1.93546972e+01 2.82478228e+01 -3.15542195e+01 2 -2.13278231e+01 -3.01648198e+01 2.12534311e+01 | -2.13278231e+01 -3.01648198e+01 2.12534311e+01 3 2.23604849e+01 2.19273765e+01 2.91552909e+01 | 2.23604849e+01 2.19273765e+01 2.91552909e+01 4 1.83220354e+01 -2.00103795e+01 -1.88545025e+01 | 1.83220354e+01 -2.00103795e+01 -1.88545025e+01 5 -1.93546972e+01 2.82478228e+01 -3.15542195e+01 | -1.93546972e+01 2.82478228e+01 -3.15542195e+01 6 -2.13278231e+01 -3.01648198e+01 2.12534311e+01 | -2.13278231e+01 -3.01648198e+01 2.12534311e+01 7 2.23604849e+01 2.19273765e+01 2.91552909e+01 | 2.23604849e+01 2.19273765e+01 2.91552909e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Ni, PBC = FTT (Configuration in file "config-NbNi-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)) = 138.1795679497577 2^p V(r_1,...,r_N) = 138.17956794975743 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 -5.71925268e+01 -1.31661463e+01 1.30471200e+01 | -5.71925268e+01 -1.31661463e+01 1.30471200e+01 1 5.34035810e+01 3.57460535e+01 4.34156865e+01 | 5.34035810e+01 3.57460535e+01 4.34156865e+01 2 5.33836749e+01 -2.75086687e+01 -4.23607934e+01 | 5.33836749e+01 -2.75086687e+01 -4.23607934e+01 3 -4.95947290e+01 4.92876147e+00 -1.41020132e+01 | -4.95947290e+01 4.92876147e+00 -1.41020132e+01 4 -5.71925268e+01 -1.31661463e+01 1.30471200e+01 | -5.71925268e+01 -1.31661463e+01 1.30471200e+01 5 5.34035810e+01 3.57460535e+01 4.34156865e+01 | 5.34035810e+01 3.57460535e+01 4.34156865e+01 6 5.33836749e+01 -2.75086687e+01 -4.23607934e+01 | 5.33836749e+01 -2.75086687e+01 -4.23607934e+01 7 -4.95947290e+01 4.92876147e+00 -1.41020132e+01 | -4.95947290e+01 4.92876147e+00 -1.41020132e+01 8 -5.71925268e+01 -1.31661463e+01 1.30471200e+01 | -5.71925268e+01 -1.31661463e+01 1.30471200e+01 9 5.34035810e+01 3.57460535e+01 4.34156865e+01 | 5.34035810e+01 3.57460535e+01 4.34156865e+01 10 5.33836749e+01 -2.75086687e+01 -4.23607934e+01 | 5.33836749e+01 -2.75086687e+01 -4.23607934e+01 11 -4.95947290e+01 4.92876147e+00 -1.41020132e+01 | -4.95947290e+01 4.92876147e+00 -1.41020132e+01 12 -5.71925268e+01 -1.31661463e+01 1.30471200e+01 | -5.71925268e+01 -1.31661463e+01 1.30471200e+01 13 5.34035810e+01 3.57460535e+01 4.34156865e+01 | 5.34035810e+01 3.57460535e+01 4.34156865e+01 14 5.33836749e+01 -2.75086687e+01 -4.23607934e+01 | 5.33836749e+01 -2.75086687e+01 -4.23607934e+01 15 -4.95947290e+01 4.92876147e+00 -1.41020132e+01 | -4.95947290e+01 4.92876147e+00 -1.41020132e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Ni, PBC = FTF (Configuration in file "config-NbNi-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)) = 64.73651641987632 2^p V(r_1,...,r_N) = 64.73651641987635 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 -9.88146330e+01 -7.88007435e+00 -8.88921005e+01 | -9.88146330e+01 -7.88007435e+00 -8.88921005e+01 1 2.70946594e+01 2.57341397e+01 -2.17641639e+01 | 2.70946594e+01 2.57341397e+01 -2.17641639e+01 2 9.83651511e+01 6.72826543e+00 9.06682738e+01 | 9.83651511e+01 6.72826543e+00 9.06682738e+01 3 -2.66451775e+01 -2.45823308e+01 1.99879906e+01 | -2.66451775e+01 -2.45823308e+01 1.99879906e+01 4 -9.88146330e+01 -7.88007435e+00 -8.88921005e+01 | -9.88146330e+01 -7.88007435e+00 -8.88921005e+01 5 2.70946594e+01 2.57341397e+01 -2.17641639e+01 | 2.70946594e+01 2.57341397e+01 -2.17641639e+01 6 9.83651511e+01 6.72826543e+00 9.06682738e+01 | 9.83651511e+01 6.72826543e+00 9.06682738e+01 7 -2.66451775e+01 -2.45823308e+01 1.99879906e+01 | -2.66451775e+01 -2.45823308e+01 1.99879906e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Ni, PBC = FFT (Configuration in file "config-NbNi-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)) = -4.691015047042325 2^p V(r_1,...,r_N) = -4.691015047042311 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 -1.51081322e+01 -1.88249782e+01 -7.54188599e+00 | -1.51081322e+01 -1.88249782e+01 -7.54188599e+00 1 2.70205817e+01 1.63754546e+01 -8.31957760e+00 | 2.70205817e+01 1.63754546e+01 -8.31957760e+00 2 1.87733074e+01 -1.61217892e+01 4.29184464e+00 | 1.87733074e+01 -1.61217892e+01 4.29184464e+00 3 -3.06857569e+01 1.85713128e+01 1.15696189e+01 | -3.06857569e+01 1.85713128e+01 1.15696189e+01 4 -1.51081322e+01 -1.88249782e+01 -7.54188599e+00 | -1.51081322e+01 -1.88249782e+01 -7.54188599e+00 5 2.70205817e+01 1.63754546e+01 -8.31957760e+00 | 2.70205817e+01 1.63754546e+01 -8.31957760e+00 6 1.87733074e+01 -1.61217892e+01 4.29184464e+00 | 1.87733074e+01 -1.61217892e+01 4.29184464e+00 7 -3.06857569e+01 1.85713128e+01 1.15696189e+01 | -3.06857569e+01 1.85713128e+01 1.15696189e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.