!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MendelevFangYe_2015_AlSm__MO_338600200739_000 Supported species : Al Sm 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)) = 671.417438368504 2^p V(r_1,...,r_N) = 671.417438368499 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 1.80287591e+01 -2.17706192e+01 -3.78316368e+00 | 1.80287591e+01 -2.17706192e+01 -3.78316368e+00 1 -2.80596287e+01 2.39545307e+01 5.07814293e+00 | -2.80596287e+01 2.39545307e+01 5.07814293e+00 2 -6.60226458e+00 -1.35672343e+01 -9.23206882e+00 | -6.60226458e+00 -1.35672343e+01 -9.23206882e+00 3 1.66331341e+01 1.13833228e+01 7.93708957e+00 | 1.66331341e+01 1.13833228e+01 7.93708957e+00 4 1.80287591e+01 -2.17706192e+01 -3.78316368e+00 | 1.80287591e+01 -2.17706192e+01 -3.78316368e+00 5 -2.80596287e+01 2.39545307e+01 5.07814293e+00 | -2.80596287e+01 2.39545307e+01 5.07814293e+00 6 -6.60226458e+00 -1.35672343e+01 -9.23206882e+00 | -6.60226458e+00 -1.35672343e+01 -9.23206882e+00 7 1.66331341e+01 1.13833228e+01 7.93708957e+00 | 1.66331341e+01 1.13833228e+01 7.93708957e+00 8 1.80287591e+01 -2.17706192e+01 -3.78316368e+00 | 1.80287591e+01 -2.17706192e+01 -3.78316368e+00 9 -2.80596287e+01 2.39545307e+01 5.07814293e+00 | -2.80596287e+01 2.39545307e+01 5.07814293e+00 10 -6.60226458e+00 -1.35672343e+01 -9.23206882e+00 | -6.60226458e+00 -1.35672343e+01 -9.23206882e+00 11 1.66331341e+01 1.13833228e+01 7.93708957e+00 | 1.66331341e+01 1.13833228e+01 7.93708957e+00 12 1.80287591e+01 -2.17706192e+01 -3.78316368e+00 | 1.80287591e+01 -2.17706192e+01 -3.78316368e+00 13 -2.80596287e+01 2.39545307e+01 5.07814293e+00 | -2.80596287e+01 2.39545307e+01 5.07814293e+00 14 -6.60226458e+00 -1.35672343e+01 -9.23206882e+00 | -6.60226458e+00 -1.35672343e+01 -9.23206882e+00 15 1.66331341e+01 1.13833228e+01 7.93708957e+00 | 1.66331341e+01 1.13833228e+01 7.93708957e+00 16 1.80287591e+01 -2.17706192e+01 -3.78316368e+00 | 1.80287591e+01 -2.17706192e+01 -3.78316368e+00 17 -2.80596287e+01 2.39545307e+01 5.07814293e+00 | -2.80596287e+01 2.39545307e+01 5.07814293e+00 18 -6.60226458e+00 -1.35672343e+01 -9.23206882e+00 | -6.60226458e+00 -1.35672343e+01 -9.23206882e+00 19 1.66331341e+01 1.13833228e+01 7.93708957e+00 | 1.66331341e+01 1.13833228e+01 7.93708957e+00 20 1.80287591e+01 -2.17706192e+01 -3.78316368e+00 | 1.80287591e+01 -2.17706192e+01 -3.78316368e+00 21 -2.80596287e+01 2.39545307e+01 5.07814293e+00 | -2.80596287e+01 2.39545307e+01 5.07814293e+00 22 -6.60226458e+00 -1.35672343e+01 -9.23206882e+00 | -6.60226458e+00 -1.35672343e+01 -9.23206882e+00 23 1.66331341e+01 1.13833228e+01 7.93708957e+00 | 1.66331341e+01 1.13833228e+01 7.93708957e+00 24 1.80287591e+01 -2.17706192e+01 -3.78316368e+00 | 1.80287591e+01 -2.17706192e+01 -3.78316368e+00 25 -2.80596287e+01 2.39545307e+01 5.07814293e+00 | -2.80596287e+01 2.39545307e+01 5.07814293e+00 26 -6.60226458e+00 -1.35672343e+01 -9.23206882e+00 | -6.60226458e+00 -1.35672343e+01 -9.23206882e+00 27 1.66331341e+01 1.13833228e+01 7.93708957e+00 | 1.66331341e+01 1.13833228e+01 7.93708957e+00 28 1.80287591e+01 -2.17706192e+01 -3.78316368e+00 | 1.80287591e+01 -2.17706192e+01 -3.78316368e+00 29 -2.80596287e+01 2.39545307e+01 5.07814293e+00 | -2.80596287e+01 2.39545307e+01 5.07814293e+00 30 -6.60226458e+00 -1.35672343e+01 -9.23206882e+00 | -6.60226458e+00 -1.35672343e+01 -9.23206882e+00 31 1.66331341e+01 1.13833228e+01 7.93708957e+00 | 1.66331341e+01 1.13833228e+01 7.93708957e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 64.74071275433658 2^p V(r_1,...,r_N) = 64.74071275433663 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 9.76230528e+00 2.10972682e+01 -2.37675422e+01 | 9.76230528e+00 2.10972682e+01 -2.37675422e+01 1 -1.31397063e+01 -9.31795800e+00 -2.26955781e+01 | -1.31397063e+01 -9.31795800e+00 -2.26955781e+01 2 -9.25141873e+00 -7.60911389e+00 1.62320528e+01 | -9.25141873e+00 -7.60911389e+00 1.62320528e+01 3 1.26288198e+01 -4.17019635e+00 3.02310675e+01 | 1.26288198e+01 -4.17019635e+00 3.02310675e+01 4 9.76230528e+00 2.10972682e+01 -2.37675422e+01 | 9.76230528e+00 2.10972682e+01 -2.37675422e+01 5 -1.31397063e+01 -9.31795800e+00 -2.26955781e+01 | -1.31397063e+01 -9.31795800e+00 -2.26955781e+01 6 -9.25141873e+00 -7.60911389e+00 1.62320528e+01 | -9.25141873e+00 -7.60911389e+00 1.62320528e+01 7 1.26288198e+01 -4.17019635e+00 3.02310675e+01 | 1.26288198e+01 -4.17019635e+00 3.02310675e+01 8 9.76230528e+00 2.10972682e+01 -2.37675422e+01 | 9.76230528e+00 2.10972682e+01 -2.37675422e+01 9 -1.31397063e+01 -9.31795800e+00 -2.26955781e+01 | -1.31397063e+01 -9.31795800e+00 -2.26955781e+01 10 -9.25141873e+00 -7.60911389e+00 1.62320528e+01 | -9.25141873e+00 -7.60911389e+00 1.62320528e+01 11 1.26288198e+01 -4.17019635e+00 3.02310675e+01 | 1.26288198e+01 -4.17019635e+00 3.02310675e+01 12 9.76230528e+00 2.10972682e+01 -2.37675422e+01 | 9.76230528e+00 2.10972682e+01 -2.37675422e+01 13 -1.31397063e+01 -9.31795800e+00 -2.26955781e+01 | -1.31397063e+01 -9.31795800e+00 -2.26955781e+01 14 -9.25141873e+00 -7.60911389e+00 1.62320528e+01 | -9.25141873e+00 -7.60911389e+00 1.62320528e+01 15 1.26288198e+01 -4.17019635e+00 3.02310675e+01 | 1.26288198e+01 -4.17019635e+00 3.02310675e+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)) = 63.851103935948686 2^p V(r_1,...,r_N) = 63.85110393594862 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 9.59966282e+00 -2.22204019e+01 -1.00024299e+01 | 9.59966282e+00 -2.22204019e+01 -1.00024299e+01 1 -1.37107397e+01 2.07426534e+01 -2.58133587e+00 | -1.37107397e+01 2.07426534e+01 -2.58133587e+00 2 -1.35367453e+01 -2.43178773e+01 5.61027239e+00 | -1.35367453e+01 -2.43178773e+01 5.61027239e+00 3 1.76478222e+01 2.57956258e+01 6.97349337e+00 | 1.76478222e+01 2.57956258e+01 6.97349337e+00 4 9.59966282e+00 -2.22204019e+01 -1.00024299e+01 | 9.59966282e+00 -2.22204019e+01 -1.00024299e+01 5 -1.37107397e+01 2.07426534e+01 -2.58133587e+00 | -1.37107397e+01 2.07426534e+01 -2.58133587e+00 6 -1.35367453e+01 -2.43178773e+01 5.61027239e+00 | -1.35367453e+01 -2.43178773e+01 5.61027239e+00 7 1.76478222e+01 2.57956258e+01 6.97349337e+00 | 1.76478222e+01 2.57956258e+01 6.97349337e+00 8 9.59966282e+00 -2.22204019e+01 -1.00024299e+01 | 9.59966282e+00 -2.22204019e+01 -1.00024299e+01 9 -1.37107397e+01 2.07426534e+01 -2.58133587e+00 | -1.37107397e+01 2.07426534e+01 -2.58133587e+00 10 -1.35367453e+01 -2.43178773e+01 5.61027239e+00 | -1.35367453e+01 -2.43178773e+01 5.61027239e+00 11 1.76478222e+01 2.57956258e+01 6.97349337e+00 | 1.76478222e+01 2.57956258e+01 6.97349337e+00 12 9.59966282e+00 -2.22204019e+01 -1.00024299e+01 | 9.59966282e+00 -2.22204019e+01 -1.00024299e+01 13 -1.37107397e+01 2.07426534e+01 -2.58133587e+00 | -1.37107397e+01 2.07426534e+01 -2.58133587e+00 14 -1.35367453e+01 -2.43178773e+01 5.61027239e+00 | -1.35367453e+01 -2.43178773e+01 5.61027239e+00 15 1.76478222e+01 2.57956258e+01 6.97349337e+00 | 1.76478222e+01 2.57956258e+01 6.97349337e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18.432506997196036 2^p V(r_1,...,r_N) = 18.432506997196032 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 9.22137507e+00 -2.02227839e+01 -1.52877199e+01 | 9.22137507e+00 -2.02227839e+01 -1.52877199e+01 1 -1.08842403e+01 1.77086078e+01 -1.43978730e+01 | -1.08842403e+01 1.77086078e+01 -1.43978730e+01 2 -9.27309546e+00 -1.59824089e+01 1.51029090e+01 | -9.27309546e+00 -1.59824089e+01 1.51029090e+01 3 1.09359607e+01 1.84965850e+01 1.45826839e+01 | 1.09359607e+01 1.84965850e+01 1.45826839e+01 4 9.22137507e+00 -2.02227839e+01 -1.52877199e+01 | 9.22137507e+00 -2.02227839e+01 -1.52877199e+01 5 -1.08842403e+01 1.77086078e+01 -1.43978730e+01 | -1.08842403e+01 1.77086078e+01 -1.43978730e+01 6 -9.27309546e+00 -1.59824089e+01 1.51029090e+01 | -9.27309546e+00 -1.59824089e+01 1.51029090e+01 7 1.09359607e+01 1.84965850e+01 1.45826839e+01 | 1.09359607e+01 1.84965850e+01 1.45826839e+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)) = 62.851012858018116 2^p V(r_1,...,r_N) = 62.85101285801801 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 -1.81455221e+01 4.91346029e-01 -4.24601787e+00 | -1.81455221e+01 4.91346029e-01 -4.24601787e+00 1 1.79193337e+01 -1.44869027e+01 9.71936554e+00 | 1.79193337e+01 -1.44869027e+01 9.71936554e+00 2 2.07373881e+01 1.63682430e+01 -1.41779158e+01 | 2.07373881e+01 1.63682430e+01 -1.41779158e+01 3 -2.05111997e+01 -2.37268632e+00 8.70456813e+00 | -2.05111997e+01 -2.37268632e+00 8.70456813e+00 4 -1.81455221e+01 4.91346029e-01 -4.24601787e+00 | -1.81455221e+01 4.91346029e-01 -4.24601787e+00 5 1.79193337e+01 -1.44869027e+01 9.71936554e+00 | 1.79193337e+01 -1.44869027e+01 9.71936554e+00 6 2.07373881e+01 1.63682430e+01 -1.41779158e+01 | 2.07373881e+01 1.63682430e+01 -1.41779158e+01 7 -2.05111997e+01 -2.37268632e+00 8.70456813e+00 | -2.05111997e+01 -2.37268632e+00 8.70456813e+00 8 -1.81455221e+01 4.91346029e-01 -4.24601787e+00 | -1.81455221e+01 4.91346029e-01 -4.24601787e+00 9 1.79193337e+01 -1.44869027e+01 9.71936554e+00 | 1.79193337e+01 -1.44869027e+01 9.71936554e+00 10 2.07373881e+01 1.63682430e+01 -1.41779158e+01 | 2.07373881e+01 1.63682430e+01 -1.41779158e+01 11 -2.05111997e+01 -2.37268632e+00 8.70456813e+00 | -2.05111997e+01 -2.37268632e+00 8.70456813e+00 12 -1.81455221e+01 4.91346029e-01 -4.24601787e+00 | -1.81455221e+01 4.91346029e-01 -4.24601787e+00 13 1.79193337e+01 -1.44869027e+01 9.71936554e+00 | 1.79193337e+01 -1.44869027e+01 9.71936554e+00 14 2.07373881e+01 1.63682430e+01 -1.41779158e+01 | 2.07373881e+01 1.63682430e+01 -1.41779158e+01 15 -2.05111997e+01 -2.37268632e+00 8.70456813e+00 | -2.05111997e+01 -2.37268632e+00 8.70456813e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 26.084539615298947 2^p V(r_1,...,r_N) = 26.084539615298937 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 -2.41311910e+01 -1.87073393e+00 -2.05201915e+01 | -2.41311910e+01 -1.87073393e+00 -2.05201915e+01 1 1.63438912e+01 4.97119727e+00 -1.72124654e+01 | 1.63438912e+01 4.97119727e+00 -1.72124654e+01 2 2.42350041e+01 1.52600036e+00 2.15221224e+01 | 2.42350041e+01 1.52600036e+00 2.15221224e+01 3 -1.64477043e+01 -4.62646369e+00 1.62105345e+01 | -1.64477043e+01 -4.62646369e+00 1.62105345e+01 4 -2.41311910e+01 -1.87073393e+00 -2.05201915e+01 | -2.41311910e+01 -1.87073393e+00 -2.05201915e+01 5 1.63438912e+01 4.97119727e+00 -1.72124654e+01 | 1.63438912e+01 4.97119727e+00 -1.72124654e+01 6 2.42350041e+01 1.52600036e+00 2.15221224e+01 | 2.42350041e+01 1.52600036e+00 2.15221224e+01 7 -1.64477043e+01 -4.62646369e+00 1.62105345e+01 | -1.64477043e+01 -4.62646369e+00 1.62105345e+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)) = 44.59944401803174 2^p V(r_1,...,r_N) = 44.59944401803177 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 -2.41207414e+01 -2.06136575e+01 1.28460815e+01 | -2.41207414e+01 -2.06136575e+01 1.28460815e+01 1 2.32103680e+01 1.99352073e+01 -1.13354228e+01 | 2.32103680e+01 1.99352073e+01 -1.13354228e+01 2 3.30197502e+01 -2.43608376e+01 -5.52062021e+00 | 3.30197502e+01 -2.43608376e+01 -5.52062021e+00 3 -3.21093767e+01 2.50392878e+01 4.00996145e+00 | -3.21093767e+01 2.50392878e+01 4.00996145e+00 4 -2.41207414e+01 -2.06136575e+01 1.28460815e+01 | -2.41207414e+01 -2.06136575e+01 1.28460815e+01 5 2.32103680e+01 1.99352073e+01 -1.13354228e+01 | 2.32103680e+01 1.99352073e+01 -1.13354228e+01 6 3.30197502e+01 -2.43608376e+01 -5.52062021e+00 | 3.30197502e+01 -2.43608376e+01 -5.52062021e+00 7 -3.21093767e+01 2.50392878e+01 4.00996145e+00 | -3.21093767e+01 2.50392878e+01 4.00996145e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = TTT (Configuration in file "config-Sm-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)) = 1321.012880659724 2^p V(r_1,...,r_N) = 1321.0128806597133 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 -2.50974281e+01 -5.15850335e+01 -6.50664377e+01 | -2.50974281e+01 -5.15850335e+01 -6.50664377e+01 1 3.05618921e+01 1.39371894e+01 -5.06192367e+01 | 3.05618921e+01 1.39371894e+01 -5.06192367e+01 2 2.58711211e+01 -1.42248206e+01 4.30798121e+01 | 2.58711211e+01 -1.42248206e+01 4.30798121e+01 3 -3.13355851e+01 5.18726647e+01 7.26058623e+01 | -3.13355851e+01 5.18726647e+01 7.26058623e+01 4 -2.50974281e+01 -5.15850335e+01 -6.50664377e+01 | -2.50974281e+01 -5.15850335e+01 -6.50664377e+01 5 3.05618921e+01 1.39371894e+01 -5.06192367e+01 | 3.05618921e+01 1.39371894e+01 -5.06192367e+01 6 2.58711211e+01 -1.42248206e+01 4.30798121e+01 | 2.58711211e+01 -1.42248206e+01 4.30798121e+01 7 -3.13355851e+01 5.18726647e+01 7.26058623e+01 | -3.13355851e+01 5.18726647e+01 7.26058623e+01 8 -2.50974281e+01 -5.15850335e+01 -6.50664377e+01 | -2.50974281e+01 -5.15850335e+01 -6.50664377e+01 9 3.05618921e+01 1.39371894e+01 -5.06192367e+01 | 3.05618921e+01 1.39371894e+01 -5.06192367e+01 10 2.58711211e+01 -1.42248206e+01 4.30798121e+01 | 2.58711211e+01 -1.42248206e+01 4.30798121e+01 11 -3.13355851e+01 5.18726647e+01 7.26058623e+01 | -3.13355851e+01 5.18726647e+01 7.26058623e+01 12 -2.50974281e+01 -5.15850335e+01 -6.50664377e+01 | -2.50974281e+01 -5.15850335e+01 -6.50664377e+01 13 3.05618921e+01 1.39371894e+01 -5.06192367e+01 | 3.05618921e+01 1.39371894e+01 -5.06192367e+01 14 2.58711211e+01 -1.42248206e+01 4.30798121e+01 | 2.58711211e+01 -1.42248206e+01 4.30798121e+01 15 -3.13355851e+01 5.18726647e+01 7.26058623e+01 | -3.13355851e+01 5.18726647e+01 7.26058623e+01 16 -2.50974281e+01 -5.15850335e+01 -6.50664377e+01 | -2.50974281e+01 -5.15850335e+01 -6.50664377e+01 17 3.05618921e+01 1.39371894e+01 -5.06192367e+01 | 3.05618921e+01 1.39371894e+01 -5.06192367e+01 18 2.58711211e+01 -1.42248206e+01 4.30798121e+01 | 2.58711211e+01 -1.42248206e+01 4.30798121e+01 19 -3.13355851e+01 5.18726647e+01 7.26058623e+01 | -3.13355851e+01 5.18726647e+01 7.26058623e+01 20 -2.50974281e+01 -5.15850335e+01 -6.50664377e+01 | -2.50974281e+01 -5.15850335e+01 -6.50664377e+01 21 3.05618921e+01 1.39371894e+01 -5.06192367e+01 | 3.05618921e+01 1.39371894e+01 -5.06192367e+01 22 2.58711211e+01 -1.42248206e+01 4.30798121e+01 | 2.58711211e+01 -1.42248206e+01 4.30798121e+01 23 -3.13355851e+01 5.18726647e+01 7.26058623e+01 | -3.13355851e+01 5.18726647e+01 7.26058623e+01 24 -2.50974281e+01 -5.15850335e+01 -6.50664377e+01 | -2.50974281e+01 -5.15850335e+01 -6.50664377e+01 25 3.05618921e+01 1.39371894e+01 -5.06192367e+01 | 3.05618921e+01 1.39371894e+01 -5.06192367e+01 26 2.58711211e+01 -1.42248206e+01 4.30798121e+01 | 2.58711211e+01 -1.42248206e+01 4.30798121e+01 27 -3.13355851e+01 5.18726647e+01 7.26058623e+01 | -3.13355851e+01 5.18726647e+01 7.26058623e+01 28 -2.50974281e+01 -5.15850335e+01 -6.50664377e+01 | -2.50974281e+01 -5.15850335e+01 -6.50664377e+01 29 3.05618921e+01 1.39371894e+01 -5.06192367e+01 | 3.05618921e+01 1.39371894e+01 -5.06192367e+01 30 2.58711211e+01 -1.42248206e+01 4.30798121e+01 | 2.58711211e+01 -1.42248206e+01 4.30798121e+01 31 -3.13355851e+01 5.18726647e+01 7.26058623e+01 | -3.13355851e+01 5.18726647e+01 7.26058623e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = TTF (Configuration in file "config-Sm-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)) = 627.4643515134893 2^p V(r_1,...,r_N) = 627.4643515134895 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 -4.48309129e+01 1.03130227e+02 -1.45261665e+02 | -4.48309129e+01 1.03130227e+02 -1.45261665e+02 1 4.33940204e+01 -3.94604318e+01 -7.38239905e+01 | 4.33940204e+01 -3.94604318e+01 -7.38239905e+01 2 5.56658604e+01 4.61729377e+01 8.31995595e+01 | 5.56658604e+01 4.61729377e+01 8.31995595e+01 3 -5.42289680e+01 -1.09842733e+02 1.35886096e+02 | -5.42289680e+01 -1.09842733e+02 1.35886096e+02 4 -4.48309129e+01 1.03130227e+02 -1.45261665e+02 | -4.48309129e+01 1.03130227e+02 -1.45261665e+02 5 4.33940204e+01 -3.94604318e+01 -7.38239905e+01 | 4.33940204e+01 -3.94604318e+01 -7.38239905e+01 6 5.56658604e+01 4.61729377e+01 8.31995595e+01 | 5.56658604e+01 4.61729377e+01 8.31995595e+01 7 -5.42289680e+01 -1.09842733e+02 1.35886096e+02 | -5.42289680e+01 -1.09842733e+02 1.35886096e+02 8 -4.48309129e+01 1.03130227e+02 -1.45261665e+02 | -4.48309129e+01 1.03130227e+02 -1.45261665e+02 9 4.33940204e+01 -3.94604318e+01 -7.38239905e+01 | 4.33940204e+01 -3.94604318e+01 -7.38239905e+01 10 5.56658604e+01 4.61729377e+01 8.31995595e+01 | 5.56658604e+01 4.61729377e+01 8.31995595e+01 11 -5.42289680e+01 -1.09842733e+02 1.35886096e+02 | -5.42289680e+01 -1.09842733e+02 1.35886096e+02 12 -4.48309129e+01 1.03130227e+02 -1.45261665e+02 | -4.48309129e+01 1.03130227e+02 -1.45261665e+02 13 4.33940204e+01 -3.94604318e+01 -7.38239905e+01 | 4.33940204e+01 -3.94604318e+01 -7.38239905e+01 14 5.56658604e+01 4.61729377e+01 8.31995595e+01 | 5.56658604e+01 4.61729377e+01 8.31995595e+01 15 -5.42289680e+01 -1.09842733e+02 1.35886096e+02 | -5.42289680e+01 -1.09842733e+02 1.35886096e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = TFT (Configuration in file "config-Sm-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)) = 533.7825498995336 2^p V(r_1,...,r_N) = 533.7825498995348 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 -2.12277641e+01 -6.86810164e+01 -2.11222612e+01 | -2.12277641e+01 -6.86810164e+01 -2.11222612e+01 1 3.43499803e+00 1.07491296e+02 -6.91553826e+01 | 3.43499803e+00 1.07491296e+02 -6.91553826e+01 2 3.22722417e+00 -1.08594531e+02 6.01840820e+01 | 3.22722417e+00 -1.08594531e+02 6.01840820e+01 3 1.45655419e+01 6.97842519e+01 3.00935618e+01 | 1.45655419e+01 6.97842519e+01 3.00935618e+01 4 -2.12277641e+01 -6.86810164e+01 -2.11222612e+01 | -2.12277641e+01 -6.86810164e+01 -2.11222612e+01 5 3.43499803e+00 1.07491296e+02 -6.91553826e+01 | 3.43499803e+00 1.07491296e+02 -6.91553826e+01 6 3.22722417e+00 -1.08594531e+02 6.01840820e+01 | 3.22722417e+00 -1.08594531e+02 6.01840820e+01 7 1.45655419e+01 6.97842519e+01 3.00935618e+01 | 1.45655419e+01 6.97842519e+01 3.00935618e+01 8 -2.12277641e+01 -6.86810164e+01 -2.11222612e+01 | -2.12277641e+01 -6.86810164e+01 -2.11222612e+01 9 3.43499803e+00 1.07491296e+02 -6.91553826e+01 | 3.43499803e+00 1.07491296e+02 -6.91553826e+01 10 3.22722417e+00 -1.08594531e+02 6.01840820e+01 | 3.22722417e+00 -1.08594531e+02 6.01840820e+01 11 1.45655419e+01 6.97842519e+01 3.00935618e+01 | 1.45655419e+01 6.97842519e+01 3.00935618e+01 12 -2.12277641e+01 -6.86810164e+01 -2.11222612e+01 | -2.12277641e+01 -6.86810164e+01 -2.11222612e+01 13 3.43499803e+00 1.07491296e+02 -6.91553826e+01 | 3.43499803e+00 1.07491296e+02 -6.91553826e+01 14 3.22722417e+00 -1.08594531e+02 6.01840820e+01 | 3.22722417e+00 -1.08594531e+02 6.01840820e+01 15 1.45655419e+01 6.97842519e+01 3.00935618e+01 | 1.45655419e+01 6.97842519e+01 3.00935618e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = TFF (Configuration in file "config-Sm-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)) = 179.40130115070494 2^p V(r_1,...,r_N) = 179.40130115070494 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 1.96845138e+01 -5.98227711e+01 -4.78696045e+01 | 1.96845138e+01 -5.98227711e+01 -4.78696045e+01 1 -3.17833476e+01 5.49460246e+01 -5.17949314e+01 | -3.17833476e+01 5.49460246e+01 -5.17949314e+01 2 -4.30028100e+01 -7.07925946e+01 4.24523436e+01 | -4.30028100e+01 -7.07925946e+01 4.24523436e+01 3 5.51016438e+01 7.56693412e+01 5.72121923e+01 | 5.51016438e+01 7.56693412e+01 5.72121923e+01 4 1.96845138e+01 -5.98227711e+01 -4.78696045e+01 | 1.96845138e+01 -5.98227711e+01 -4.78696045e+01 5 -3.17833476e+01 5.49460246e+01 -5.17949314e+01 | -3.17833476e+01 5.49460246e+01 -5.17949314e+01 6 -4.30028100e+01 -7.07925946e+01 4.24523436e+01 | -4.30028100e+01 -7.07925946e+01 4.24523436e+01 7 5.51016438e+01 7.56693412e+01 5.72121923e+01 | 5.51016438e+01 7.56693412e+01 5.72121923e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = FTT (Configuration in file "config-Sm-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)) = 587.3272431313601 2^p V(r_1,...,r_N) = 587.3272431313594 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 -7.49633393e+01 4.06451794e+01 7.67681411e+01 | -7.49633393e+01 4.06451794e+01 7.67681411e+01 1 7.07418222e+01 -1.56824801e+01 3.19716137e+01 | 7.07418222e+01 -1.56824801e+01 3.19716137e+01 2 1.34996841e+02 7.54838234e+01 -7.35710080e+01 | 1.34996841e+02 7.54838234e+01 -7.35710080e+01 3 -1.30775323e+02 -1.00446523e+02 -3.51687467e+01 | -1.30775323e+02 -1.00446523e+02 -3.51687467e+01 4 -7.49633393e+01 4.06451794e+01 7.67681411e+01 | -7.49633393e+01 4.06451794e+01 7.67681411e+01 5 7.07418222e+01 -1.56824801e+01 3.19716137e+01 | 7.07418222e+01 -1.56824801e+01 3.19716137e+01 6 1.34996841e+02 7.54838234e+01 -7.35710080e+01 | 1.34996841e+02 7.54838234e+01 -7.35710080e+01 7 -1.30775323e+02 -1.00446523e+02 -3.51687467e+01 | -1.30775323e+02 -1.00446523e+02 -3.51687467e+01 8 -7.49633393e+01 4.06451794e+01 7.67681411e+01 | -7.49633393e+01 4.06451794e+01 7.67681411e+01 9 7.07418222e+01 -1.56824801e+01 3.19716137e+01 | 7.07418222e+01 -1.56824801e+01 3.19716137e+01 10 1.34996841e+02 7.54838234e+01 -7.35710080e+01 | 1.34996841e+02 7.54838234e+01 -7.35710080e+01 11 -1.30775323e+02 -1.00446523e+02 -3.51687467e+01 | -1.30775323e+02 -1.00446523e+02 -3.51687467e+01 12 -7.49633393e+01 4.06451794e+01 7.67681411e+01 | -7.49633393e+01 4.06451794e+01 7.67681411e+01 13 7.07418222e+01 -1.56824801e+01 3.19716137e+01 | 7.07418222e+01 -1.56824801e+01 3.19716137e+01 14 1.34996841e+02 7.54838234e+01 -7.35710080e+01 | 1.34996841e+02 7.54838234e+01 -7.35710080e+01 15 -1.30775323e+02 -1.00446523e+02 -3.51687467e+01 | -1.30775323e+02 -1.00446523e+02 -3.51687467e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = FTF (Configuration in file "config-Sm-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)) = 155.4174971008585 2^p V(r_1,...,r_N) = 155.41749710085844 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 -3.55532503e+01 8.46514326e+00 -5.99216328e+01 | -3.55532503e+01 8.46514326e+00 -5.99216328e+01 1 5.92624910e+01 -7.97484130e+00 -3.74901712e+01 | 5.92624910e+01 -7.97484130e+00 -3.74901712e+01 2 3.75371902e+01 1.10607950e+01 5.36689851e+01 | 3.75371902e+01 1.10607950e+01 5.36689851e+01 3 -6.12464309e+01 -1.15510970e+01 4.37428189e+01 | -6.12464309e+01 -1.15510970e+01 4.37428189e+01 4 -3.55532503e+01 8.46514326e+00 -5.99216328e+01 | -3.55532503e+01 8.46514326e+00 -5.99216328e+01 5 5.92624910e+01 -7.97484130e+00 -3.74901712e+01 | 5.92624910e+01 -7.97484130e+00 -3.74901712e+01 6 3.75371902e+01 1.10607950e+01 5.36689851e+01 | 3.75371902e+01 1.10607950e+01 5.36689851e+01 7 -6.12464309e+01 -1.15510970e+01 4.37428189e+01 | -6.12464309e+01 -1.15510970e+01 4.37428189e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = FFT (Configuration in file "config-Sm-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)) = 187.2282371846279 2^p V(r_1,...,r_N) = 187.2282371846279 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 -4.48945162e+01 -6.96035331e+01 -3.87231679e+01 | -4.48945162e+01 -6.96035331e+01 -3.87231679e+01 1 3.65556839e+01 5.25649026e+01 -1.03114541e+01 | 3.65556839e+01 5.25649026e+01 -1.03114541e+01 2 8.34644824e+01 -5.11684572e+01 2.12260193e+01 | 8.34644824e+01 -5.11684572e+01 2.12260193e+01 3 -7.51256501e+01 6.82070877e+01 2.78086027e+01 | -7.51256501e+01 6.82070877e+01 2.78086027e+01 4 -4.48945162e+01 -6.96035331e+01 -3.87231679e+01 | -4.48945162e+01 -6.96035331e+01 -3.87231679e+01 5 3.65556839e+01 5.25649026e+01 -1.03114541e+01 | 3.65556839e+01 5.25649026e+01 -1.03114541e+01 6 8.34644824e+01 -5.11684572e+01 2.12260193e+01 | 8.34644824e+01 -5.11684572e+01 2.12260193e+01 7 -7.51256501e+01 6.82070877e+01 2.78086027e+01 | -7.51256501e+01 6.82070877e+01 2.78086027e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Sm, PBC = TTT (Configuration in file "config-AlSm-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)) = 1761.2515290325637 2^p V(r_1,...,r_N) = 1761.2515290325746 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 -2.86321844e+01 -3.66111467e+01 -2.17242783e+01 | -2.86321844e+01 -3.66111467e+01 -2.17242783e+01 1 4.68647330e+01 1.54946874e+01 -2.36127510e+01 | 4.68647330e+01 1.54946874e+01 -2.36127510e+01 2 8.66850370e+00 3.80361476e+00 1.29830336e+01 | 8.66850370e+00 3.80361476e+00 1.29830336e+01 3 -2.69010523e+01 1.73128445e+01 3.23539958e+01 | -2.69010523e+01 1.73128445e+01 3.23539958e+01 4 -2.86321844e+01 -3.66111467e+01 -2.17242783e+01 | -2.86321844e+01 -3.66111467e+01 -2.17242783e+01 5 4.68647330e+01 1.54946874e+01 -2.36127510e+01 | 4.68647330e+01 1.54946874e+01 -2.36127510e+01 6 8.66850370e+00 3.80361476e+00 1.29830336e+01 | 8.66850370e+00 3.80361476e+00 1.29830336e+01 7 -2.69010523e+01 1.73128445e+01 3.23539958e+01 | -2.69010523e+01 1.73128445e+01 3.23539958e+01 8 -2.86321844e+01 -3.66111467e+01 -2.17242783e+01 | -2.86321844e+01 -3.66111467e+01 -2.17242783e+01 9 4.68647330e+01 1.54946874e+01 -2.36127510e+01 | 4.68647330e+01 1.54946874e+01 -2.36127510e+01 10 8.66850370e+00 3.80361476e+00 1.29830336e+01 | 8.66850370e+00 3.80361476e+00 1.29830336e+01 11 -2.69010523e+01 1.73128445e+01 3.23539958e+01 | -2.69010523e+01 1.73128445e+01 3.23539958e+01 12 -2.86321844e+01 -3.66111467e+01 -2.17242783e+01 | -2.86321844e+01 -3.66111467e+01 -2.17242783e+01 13 4.68647330e+01 1.54946874e+01 -2.36127510e+01 | 4.68647330e+01 1.54946874e+01 -2.36127510e+01 14 8.66850370e+00 3.80361476e+00 1.29830336e+01 | 8.66850370e+00 3.80361476e+00 1.29830336e+01 15 -2.69010523e+01 1.73128445e+01 3.23539958e+01 | -2.69010523e+01 1.73128445e+01 3.23539958e+01 16 -2.86321844e+01 -3.66111467e+01 -2.17242783e+01 | -2.86321844e+01 -3.66111467e+01 -2.17242783e+01 17 4.68647330e+01 1.54946874e+01 -2.36127510e+01 | 4.68647330e+01 1.54946874e+01 -2.36127510e+01 18 8.66850370e+00 3.80361476e+00 1.29830336e+01 | 8.66850370e+00 3.80361476e+00 1.29830336e+01 19 -2.69010523e+01 1.73128445e+01 3.23539958e+01 | -2.69010523e+01 1.73128445e+01 3.23539958e+01 20 -2.86321844e+01 -3.66111467e+01 -2.17242783e+01 | -2.86321844e+01 -3.66111467e+01 -2.17242783e+01 21 4.68647330e+01 1.54946874e+01 -2.36127510e+01 | 4.68647330e+01 1.54946874e+01 -2.36127510e+01 22 8.66850370e+00 3.80361476e+00 1.29830336e+01 | 8.66850370e+00 3.80361476e+00 1.29830336e+01 23 -2.69010523e+01 1.73128445e+01 3.23539958e+01 | -2.69010523e+01 1.73128445e+01 3.23539958e+01 24 -2.86321844e+01 -3.66111467e+01 -2.17242783e+01 | -2.86321844e+01 -3.66111467e+01 -2.17242783e+01 25 4.68647330e+01 1.54946874e+01 -2.36127510e+01 | 4.68647330e+01 1.54946874e+01 -2.36127510e+01 26 8.66850370e+00 3.80361476e+00 1.29830336e+01 | 8.66850370e+00 3.80361476e+00 1.29830336e+01 27 -2.69010523e+01 1.73128445e+01 3.23539958e+01 | -2.69010523e+01 1.73128445e+01 3.23539958e+01 28 -2.86321844e+01 -3.66111467e+01 -2.17242783e+01 | -2.86321844e+01 -3.66111467e+01 -2.17242783e+01 29 4.68647330e+01 1.54946874e+01 -2.36127510e+01 | 4.68647330e+01 1.54946874e+01 -2.36127510e+01 30 8.66850370e+00 3.80361476e+00 1.29830336e+01 | 8.66850370e+00 3.80361476e+00 1.29830336e+01 31 -2.69010523e+01 1.73128445e+01 3.23539958e+01 | -2.69010523e+01 1.73128445e+01 3.23539958e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Sm, PBC = TTF (Configuration in file "config-AlSm-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)) = 216.32810048433856 2^p V(r_1,...,r_N) = 216.32810048433782 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 1.38634901e+01 9.22866400e+00 -3.39590585e+01 | 1.38634901e+01 9.22866400e+00 -3.39590585e+01 1 -3.21435189e+01 -4.30345432e+00 -4.55502917e+01 | -3.21435189e+01 -4.30345432e+00 -4.55502917e+01 2 -1.49880763e+01 -6.76774393e+00 4.03023096e+01 | -1.49880763e+01 -6.76774393e+00 4.03023096e+01 3 3.32681051e+01 1.84253425e+00 3.92070406e+01 | 3.32681051e+01 1.84253425e+00 3.92070406e+01 4 1.38634901e+01 9.22866400e+00 -3.39590585e+01 | 1.38634901e+01 9.22866400e+00 -3.39590585e+01 5 -3.21435189e+01 -4.30345432e+00 -4.55502917e+01 | -3.21435189e+01 -4.30345432e+00 -4.55502917e+01 6 -1.49880763e+01 -6.76774393e+00 4.03023096e+01 | -1.49880763e+01 -6.76774393e+00 4.03023096e+01 7 3.32681051e+01 1.84253425e+00 3.92070406e+01 | 3.32681051e+01 1.84253425e+00 3.92070406e+01 8 1.38634901e+01 9.22866400e+00 -3.39590585e+01 | 1.38634901e+01 9.22866400e+00 -3.39590585e+01 9 -3.21435189e+01 -4.30345432e+00 -4.55502917e+01 | -3.21435189e+01 -4.30345432e+00 -4.55502917e+01 10 -1.49880763e+01 -6.76774393e+00 4.03023096e+01 | -1.49880763e+01 -6.76774393e+00 4.03023096e+01 11 3.32681051e+01 1.84253425e+00 3.92070406e+01 | 3.32681051e+01 1.84253425e+00 3.92070406e+01 12 1.38634901e+01 9.22866400e+00 -3.39590585e+01 | 1.38634901e+01 9.22866400e+00 -3.39590585e+01 13 -3.21435189e+01 -4.30345432e+00 -4.55502917e+01 | -3.21435189e+01 -4.30345432e+00 -4.55502917e+01 14 -1.49880763e+01 -6.76774393e+00 4.03023096e+01 | -1.49880763e+01 -6.76774393e+00 4.03023096e+01 15 3.32681051e+01 1.84253425e+00 3.92070406e+01 | 3.32681051e+01 1.84253425e+00 3.92070406e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Sm, PBC = TFT (Configuration in file "config-AlSm-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)) = 237.19041848526976 2^p V(r_1,...,r_N) = 237.19041848526908 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 1.05085496e+01 -3.04463084e+01 -2.33863693e+01 | 1.05085496e+01 -3.04463084e+01 -2.33863693e+01 1 3.53179165e+00 3.91348998e+01 -1.36568853e+01 | 3.53179165e+00 3.91348998e+01 -1.36568853e+01 2 -1.48035653e+00 -5.37208929e+01 2.21825668e+01 | -1.48035653e+00 -5.37208929e+01 2.21825668e+01 3 -1.25599847e+01 4.50323016e+01 1.48606878e+01 | -1.25599847e+01 4.50323016e+01 1.48606878e+01 4 1.05085496e+01 -3.04463084e+01 -2.33863693e+01 | 1.05085496e+01 -3.04463084e+01 -2.33863693e+01 5 3.53179165e+00 3.91348998e+01 -1.36568853e+01 | 3.53179165e+00 3.91348998e+01 -1.36568853e+01 6 -1.48035653e+00 -5.37208929e+01 2.21825668e+01 | -1.48035653e+00 -5.37208929e+01 2.21825668e+01 7 -1.25599847e+01 4.50323016e+01 1.48606878e+01 | -1.25599847e+01 4.50323016e+01 1.48606878e+01 8 1.05085496e+01 -3.04463084e+01 -2.33863693e+01 | 1.05085496e+01 -3.04463084e+01 -2.33863693e+01 9 3.53179165e+00 3.91348998e+01 -1.36568853e+01 | 3.53179165e+00 3.91348998e+01 -1.36568853e+01 10 -1.48035653e+00 -5.37208929e+01 2.21825668e+01 | -1.48035653e+00 -5.37208929e+01 2.21825668e+01 11 -1.25599847e+01 4.50323016e+01 1.48606878e+01 | -1.25599847e+01 4.50323016e+01 1.48606878e+01 12 1.05085496e+01 -3.04463084e+01 -2.33863693e+01 | 1.05085496e+01 -3.04463084e+01 -2.33863693e+01 13 3.53179165e+00 3.91348998e+01 -1.36568853e+01 | 3.53179165e+00 3.91348998e+01 -1.36568853e+01 14 -1.48035653e+00 -5.37208929e+01 2.21825668e+01 | -1.48035653e+00 -5.37208929e+01 2.21825668e+01 15 -1.25599847e+01 4.50323016e+01 1.48606878e+01 | -1.25599847e+01 4.50323016e+01 1.48606878e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Sm, PBC = TFF (Configuration in file "config-AlSm-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)) = 50.10501048827466 2^p V(r_1,...,r_N) = 50.10501048827467 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 1.08333606e+01 -1.61984338e+01 -2.16342565e+01 | 1.08333606e+01 -1.61984338e+01 -2.16342565e+01 1 -4.17159772e+00 3.35135199e+01 -2.28249800e+01 | -4.17159772e+00 3.35135199e+01 -2.28249800e+01 2 -4.11889567e+00 -2.96934990e+01 2.83123104e+01 | -4.11889567e+00 -2.96934990e+01 2.83123104e+01 3 -2.54286725e+00 1.23784129e+01 1.61469261e+01 | -2.54286725e+00 1.23784129e+01 1.61469261e+01 4 1.08333606e+01 -1.61984338e+01 -2.16342565e+01 | 1.08333606e+01 -1.61984338e+01 -2.16342565e+01 5 -4.17159772e+00 3.35135199e+01 -2.28249800e+01 | -4.17159772e+00 3.35135199e+01 -2.28249800e+01 6 -4.11889567e+00 -2.96934990e+01 2.83123104e+01 | -4.11889567e+00 -2.96934990e+01 2.83123104e+01 7 -2.54286725e+00 1.23784129e+01 1.61469261e+01 | -2.54286725e+00 1.23784129e+01 1.61469261e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Sm, PBC = FTT (Configuration in file "config-AlSm-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)) = 211.66875377640704 2^p V(r_1,...,r_N) = 211.66875377640633 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 -4.09040854e+01 9.70925657e+00 -3.78565850e+00 | -4.09040854e+01 9.70925657e+00 -3.78565850e+00 1 4.32832862e+01 -1.31436232e+01 -7.52860107e-01 | 4.32832862e+01 -1.31436232e+01 -7.52860107e-01 2 3.60657850e+01 5.60203296e+00 -4.97918516e+00 | 3.60657850e+01 5.60203296e+00 -4.97918516e+00 3 -3.84449858e+01 -2.16766636e+00 9.51770377e+00 | -3.84449858e+01 -2.16766636e+00 9.51770377e+00 4 -4.09040854e+01 9.70925657e+00 -3.78565850e+00 | -4.09040854e+01 9.70925657e+00 -3.78565850e+00 5 4.32832862e+01 -1.31436232e+01 -7.52860107e-01 | 4.32832862e+01 -1.31436232e+01 -7.52860107e-01 6 3.60657850e+01 5.60203296e+00 -4.97918516e+00 | 3.60657850e+01 5.60203296e+00 -4.97918516e+00 7 -3.84449858e+01 -2.16766636e+00 9.51770377e+00 | -3.84449858e+01 -2.16766636e+00 9.51770377e+00 8 -4.09040854e+01 9.70925657e+00 -3.78565850e+00 | -4.09040854e+01 9.70925657e+00 -3.78565850e+00 9 4.32832862e+01 -1.31436232e+01 -7.52860107e-01 | 4.32832862e+01 -1.31436232e+01 -7.52860107e-01 10 3.60657850e+01 5.60203296e+00 -4.97918516e+00 | 3.60657850e+01 5.60203296e+00 -4.97918516e+00 11 -3.84449858e+01 -2.16766636e+00 9.51770377e+00 | -3.84449858e+01 -2.16766636e+00 9.51770377e+00 12 -4.09040854e+01 9.70925657e+00 -3.78565850e+00 | -4.09040854e+01 9.70925657e+00 -3.78565850e+00 13 4.32832862e+01 -1.31436232e+01 -7.52860107e-01 | 4.32832862e+01 -1.31436232e+01 -7.52860107e-01 14 3.60657850e+01 5.60203296e+00 -4.97918516e+00 | 3.60657850e+01 5.60203296e+00 -4.97918516e+00 15 -3.84449858e+01 -2.16766636e+00 9.51770377e+00 | -3.84449858e+01 -2.16766636e+00 9.51770377e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Sm, PBC = FTF (Configuration in file "config-AlSm-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)) = 87.86810184512747 2^p V(r_1,...,r_N) = 87.86810184512748 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 -3.53321587e+01 -1.54714185e+01 -3.98252323e+01 | -3.53321587e+01 -1.54714185e+01 -3.98252323e+01 1 2.70573205e+01 7.49786807e+00 -2.40301121e+01 | 2.70573205e+01 7.49786807e+00 -2.40301121e+01 2 4.28192891e+01 -1.90380707e+01 4.06634551e+01 | 4.28192891e+01 -1.90380707e+01 4.06634551e+01 3 -3.45444510e+01 2.70116211e+01 2.31918893e+01 | -3.45444510e+01 2.70116211e+01 2.31918893e+01 4 -3.53321587e+01 -1.54714185e+01 -3.98252323e+01 | -3.53321587e+01 -1.54714185e+01 -3.98252323e+01 5 2.70573205e+01 7.49786807e+00 -2.40301121e+01 | 2.70573205e+01 7.49786807e+00 -2.40301121e+01 6 4.28192891e+01 -1.90380707e+01 4.06634551e+01 | 4.28192891e+01 -1.90380707e+01 4.06634551e+01 7 -3.45444510e+01 2.70116211e+01 2.31918893e+01 | -3.45444510e+01 2.70116211e+01 2.31918893e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Sm, PBC = FFT (Configuration in file "config-AlSm-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)) = 84.44136683834003 2^p V(r_1,...,r_N) = 84.44136683834002 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 -2.81980745e+01 -1.59007420e+01 -5.83970371e+00 | -2.81980745e+01 -1.59007420e+01 -5.83970371e+00 1 3.09280947e+01 4.85745943e+01 -1.76929058e+01 | 3.09280947e+01 4.85745943e+01 -1.76929058e+01 2 1.99147067e+01 -5.21973358e+01 2.24649074e+01 | 1.99147067e+01 -5.21973358e+01 2.24649074e+01 3 -2.26447268e+01 1.95234835e+01 1.06770218e+00 | -2.26447268e+01 1.95234835e+01 1.06770218e+00 4 -2.81980745e+01 -1.59007420e+01 -5.83970371e+00 | -2.81980745e+01 -1.59007420e+01 -5.83970371e+00 5 3.09280947e+01 4.85745943e+01 -1.76929058e+01 | 3.09280947e+01 4.85745943e+01 -1.76929058e+01 6 1.99147067e+01 -5.21973358e+01 2.24649074e+01 | 1.99147067e+01 -5.21973358e+01 2.24649074e+01 7 -2.26447268e+01 1.95234835e+01 1.06770218e+00 | -2.26447268e+01 1.95234835e+01 1.06770218e+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.