!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_WuTrinkle_2009_CuAg__MO_270337113239_005 Supported species : Ag Cu random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTT (Configuration in file "config-Ag-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)) = 356.040405145668 2^p V(r_1,...,r_N) = 356.04040514566714 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 9.82167968e+00 -1.15583153e+01 -1.84645220e+00 | 9.82167968e+00 -1.15583153e+01 -1.84645220e+00 1 -1.46287986e+01 1.26368028e+01 2.64056707e+00 | -1.46287986e+01 1.26368028e+01 2.64056707e+00 2 -4.52809811e+00 -7.88025861e+00 -4.57821936e+00 | -4.52809811e+00 -7.88025861e+00 -4.57821936e+00 3 9.33521701e+00 6.80177105e+00 3.78410449e+00 | 9.33521701e+00 6.80177105e+00 3.78410449e+00 4 9.82167968e+00 -1.15583153e+01 -1.84645220e+00 | 9.82167968e+00 -1.15583153e+01 -1.84645220e+00 5 -1.46287986e+01 1.26368028e+01 2.64056707e+00 | -1.46287986e+01 1.26368028e+01 2.64056707e+00 6 -4.52809811e+00 -7.88025861e+00 -4.57821936e+00 | -4.52809811e+00 -7.88025861e+00 -4.57821936e+00 7 9.33521701e+00 6.80177105e+00 3.78410449e+00 | 9.33521701e+00 6.80177105e+00 3.78410449e+00 8 9.82167968e+00 -1.15583153e+01 -1.84645220e+00 | 9.82167968e+00 -1.15583153e+01 -1.84645220e+00 9 -1.46287986e+01 1.26368028e+01 2.64056707e+00 | -1.46287986e+01 1.26368028e+01 2.64056707e+00 10 -4.52809811e+00 -7.88025861e+00 -4.57821936e+00 | -4.52809811e+00 -7.88025861e+00 -4.57821936e+00 11 9.33521701e+00 6.80177105e+00 3.78410449e+00 | 9.33521701e+00 6.80177105e+00 3.78410449e+00 12 9.82167968e+00 -1.15583153e+01 -1.84645220e+00 | 9.82167968e+00 -1.15583153e+01 -1.84645220e+00 13 -1.46287986e+01 1.26368028e+01 2.64056707e+00 | -1.46287986e+01 1.26368028e+01 2.64056707e+00 14 -4.52809811e+00 -7.88025861e+00 -4.57821936e+00 | -4.52809811e+00 -7.88025861e+00 -4.57821936e+00 15 9.33521701e+00 6.80177105e+00 3.78410449e+00 | 9.33521701e+00 6.80177105e+00 3.78410449e+00 16 9.82167968e+00 -1.15583153e+01 -1.84645220e+00 | 9.82167968e+00 -1.15583153e+01 -1.84645220e+00 17 -1.46287986e+01 1.26368028e+01 2.64056707e+00 | -1.46287986e+01 1.26368028e+01 2.64056707e+00 18 -4.52809811e+00 -7.88025861e+00 -4.57821936e+00 | -4.52809811e+00 -7.88025861e+00 -4.57821936e+00 19 9.33521701e+00 6.80177105e+00 3.78410449e+00 | 9.33521701e+00 6.80177105e+00 3.78410449e+00 20 9.82167968e+00 -1.15583153e+01 -1.84645220e+00 | 9.82167968e+00 -1.15583153e+01 -1.84645220e+00 21 -1.46287986e+01 1.26368028e+01 2.64056707e+00 | -1.46287986e+01 1.26368028e+01 2.64056707e+00 22 -4.52809811e+00 -7.88025861e+00 -4.57821936e+00 | -4.52809811e+00 -7.88025861e+00 -4.57821936e+00 23 9.33521701e+00 6.80177105e+00 3.78410449e+00 | 9.33521701e+00 6.80177105e+00 3.78410449e+00 24 9.82167968e+00 -1.15583153e+01 -1.84645220e+00 | 9.82167968e+00 -1.15583153e+01 -1.84645220e+00 25 -1.46287986e+01 1.26368028e+01 2.64056707e+00 | -1.46287986e+01 1.26368028e+01 2.64056707e+00 26 -4.52809811e+00 -7.88025861e+00 -4.57821936e+00 | -4.52809811e+00 -7.88025861e+00 -4.57821936e+00 27 9.33521701e+00 6.80177105e+00 3.78410449e+00 | 9.33521701e+00 6.80177105e+00 3.78410449e+00 28 9.82167968e+00 -1.15583153e+01 -1.84645220e+00 | 9.82167968e+00 -1.15583153e+01 -1.84645220e+00 29 -1.46287986e+01 1.26368028e+01 2.64056707e+00 | -1.46287986e+01 1.26368028e+01 2.64056707e+00 30 -4.52809811e+00 -7.88025861e+00 -4.57821936e+00 | -4.52809811e+00 -7.88025861e+00 -4.57821936e+00 31 9.33521701e+00 6.80177105e+00 3.78410449e+00 | 9.33521701e+00 6.80177105e+00 3.78410449e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTF (Configuration in file "config-Ag-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)) = 138.26057421892511 2^p V(r_1,...,r_N) = 138.2605742189253 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.86017526e+00 1.80936838e+01 -2.57061150e+01 | 8.86017526e+00 1.80936838e+01 -2.57061150e+01 1 -1.14763522e+01 -9.06562782e+00 -2.71406455e+01 | -1.14763522e+01 -9.06562782e+00 -2.71406455e+01 2 -9.40385629e+00 -6.36139316e+00 2.20937408e+01 | -9.40385629e+00 -6.36139316e+00 2.20937408e+01 3 1.20200332e+01 -2.66666286e+00 3.07530197e+01 | 1.20200332e+01 -2.66666286e+00 3.07530197e+01 4 8.86017526e+00 1.80936838e+01 -2.57061150e+01 | 8.86017526e+00 1.80936838e+01 -2.57061150e+01 5 -1.14763522e+01 -9.06562782e+00 -2.71406455e+01 | -1.14763522e+01 -9.06562782e+00 -2.71406455e+01 6 -9.40385629e+00 -6.36139316e+00 2.20937408e+01 | -9.40385629e+00 -6.36139316e+00 2.20937408e+01 7 1.20200332e+01 -2.66666286e+00 3.07530197e+01 | 1.20200332e+01 -2.66666286e+00 3.07530197e+01 8 8.86017526e+00 1.80936838e+01 -2.57061150e+01 | 8.86017526e+00 1.80936838e+01 -2.57061150e+01 9 -1.14763522e+01 -9.06562782e+00 -2.71406455e+01 | -1.14763522e+01 -9.06562782e+00 -2.71406455e+01 10 -9.40385629e+00 -6.36139316e+00 2.20937408e+01 | -9.40385629e+00 -6.36139316e+00 2.20937408e+01 11 1.20200332e+01 -2.66666286e+00 3.07530197e+01 | 1.20200332e+01 -2.66666286e+00 3.07530197e+01 12 8.86017526e+00 1.80936838e+01 -2.57061150e+01 | 8.86017526e+00 1.80936838e+01 -2.57061150e+01 13 -1.14763522e+01 -9.06562782e+00 -2.71406455e+01 | -1.14763522e+01 -9.06562782e+00 -2.71406455e+01 14 -9.40385629e+00 -6.36139316e+00 2.20937408e+01 | -9.40385629e+00 -6.36139316e+00 2.20937408e+01 15 1.20200332e+01 -2.66666286e+00 3.07530197e+01 | 1.20200332e+01 -2.66666286e+00 3.07530197e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFT (Configuration in file "config-Ag-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)) = 141.52731871615842 2^p V(r_1,...,r_N) = 141.5273187161583 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 1.02123285e+01 -2.60880577e+01 -9.20952614e+00 | 1.02123285e+01 -2.60880577e+01 -9.20952614e+00 1 -1.40843051e+01 2.70302099e+01 -2.84709999e+00 | -1.40843051e+01 2.70302099e+01 -2.84709999e+00 2 -1.24075580e+01 -2.80835269e+01 5.93852258e+00 | -1.24075580e+01 -2.80835269e+01 5.93852258e+00 3 1.62795347e+01 2.71413746e+01 6.11810354e+00 | 1.62795347e+01 2.71413746e+01 6.11810354e+00 4 1.02123285e+01 -2.60880577e+01 -9.20952614e+00 | 1.02123285e+01 -2.60880577e+01 -9.20952614e+00 5 -1.40843051e+01 2.70302099e+01 -2.84709999e+00 | -1.40843051e+01 2.70302099e+01 -2.84709999e+00 6 -1.24075580e+01 -2.80835269e+01 5.93852258e+00 | -1.24075580e+01 -2.80835269e+01 5.93852258e+00 7 1.62795347e+01 2.71413746e+01 6.11810354e+00 | 1.62795347e+01 2.71413746e+01 6.11810354e+00 8 1.02123285e+01 -2.60880577e+01 -9.20952614e+00 | 1.02123285e+01 -2.60880577e+01 -9.20952614e+00 9 -1.40843051e+01 2.70302099e+01 -2.84709999e+00 | -1.40843051e+01 2.70302099e+01 -2.84709999e+00 10 -1.24075580e+01 -2.80835269e+01 5.93852258e+00 | -1.24075580e+01 -2.80835269e+01 5.93852258e+00 11 1.62795347e+01 2.71413746e+01 6.11810354e+00 | 1.62795347e+01 2.71413746e+01 6.11810354e+00 12 1.02123285e+01 -2.60880577e+01 -9.20952614e+00 | 1.02123285e+01 -2.60880577e+01 -9.20952614e+00 13 -1.40843051e+01 2.70302099e+01 -2.84709999e+00 | -1.40843051e+01 2.70302099e+01 -2.84709999e+00 14 -1.24075580e+01 -2.80835269e+01 5.93852258e+00 | -1.24075580e+01 -2.80835269e+01 5.93852258e+00 15 1.62795347e+01 2.71413746e+01 6.11810354e+00 | 1.62795347e+01 2.71413746e+01 6.11810354e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFF (Configuration in file "config-Ag-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)) = 47.15011645472301 2^p V(r_1,...,r_N) = 47.15011645472303 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 9.66857254e+00 -2.46847924e+01 -2.03170921e+01 | 9.66857254e+00 -2.46847924e+01 -2.03170921e+01 1 -1.09942187e+01 2.21621426e+01 -1.97904265e+01 | -1.09942187e+01 2.21621426e+01 -1.97904265e+01 2 -9.36075541e+00 -2.02054253e+01 2.08022115e+01 | -9.36075541e+00 -2.02054253e+01 2.08022115e+01 3 1.06864015e+01 2.27280752e+01 1.93053071e+01 | 1.06864015e+01 2.27280752e+01 1.93053071e+01 4 9.66857254e+00 -2.46847924e+01 -2.03170921e+01 | 9.66857254e+00 -2.46847924e+01 -2.03170921e+01 5 -1.09942187e+01 2.21621426e+01 -1.97904265e+01 | -1.09942187e+01 2.21621426e+01 -1.97904265e+01 6 -9.36075541e+00 -2.02054253e+01 2.08022115e+01 | -9.36075541e+00 -2.02054253e+01 2.08022115e+01 7 1.06864015e+01 2.27280752e+01 1.93053071e+01 | 1.06864015e+01 2.27280752e+01 1.93053071e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTT (Configuration in file "config-Ag-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)) = 138.35583249101686 2^p V(r_1,...,r_N) = 138.355832491017 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 -2.19401530e+01 -3.43715896e+00 -4.44255763e+00 | -2.19401530e+01 -3.43715896e+00 -4.44255763e+00 1 2.24125506e+01 -1.00014864e+01 6.63431305e+00 | 2.24125506e+01 -1.00014864e+01 6.63431305e+00 2 2.54077730e+01 1.33744888e+01 -1.09036169e+01 | 2.54077730e+01 1.33744888e+01 -1.09036169e+01 3 -2.58801706e+01 6.41564716e-02 8.71186151e+00 | -2.58801706e+01 6.41564716e-02 8.71186151e+00 4 -2.19401530e+01 -3.43715896e+00 -4.44255763e+00 | -2.19401530e+01 -3.43715896e+00 -4.44255763e+00 5 2.24125506e+01 -1.00014864e+01 6.63431305e+00 | 2.24125506e+01 -1.00014864e+01 6.63431305e+00 6 2.54077730e+01 1.33744888e+01 -1.09036169e+01 | 2.54077730e+01 1.33744888e+01 -1.09036169e+01 7 -2.58801706e+01 6.41564716e-02 8.71186151e+00 | -2.58801706e+01 6.41564716e-02 8.71186151e+00 8 -2.19401530e+01 -3.43715896e+00 -4.44255763e+00 | -2.19401530e+01 -3.43715896e+00 -4.44255763e+00 9 2.24125506e+01 -1.00014864e+01 6.63431305e+00 | 2.24125506e+01 -1.00014864e+01 6.63431305e+00 10 2.54077730e+01 1.33744888e+01 -1.09036169e+01 | 2.54077730e+01 1.33744888e+01 -1.09036169e+01 11 -2.58801706e+01 6.41564716e-02 8.71186151e+00 | -2.58801706e+01 6.41564716e-02 8.71186151e+00 12 -2.19401530e+01 -3.43715896e+00 -4.44255763e+00 | -2.19401530e+01 -3.43715896e+00 -4.44255763e+00 13 2.24125506e+01 -1.00014864e+01 6.63431305e+00 | 2.24125506e+01 -1.00014864e+01 6.63431305e+00 14 2.54077730e+01 1.33744888e+01 -1.09036169e+01 | 2.54077730e+01 1.33744888e+01 -1.09036169e+01 15 -2.58801706e+01 6.41564716e-02 8.71186151e+00 | -2.58801706e+01 6.41564716e-02 8.71186151e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTF (Configuration in file "config-Ag-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)) = 58.16668224621546 2^p V(r_1,...,r_N) = 58.1666822462154 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 -2.75499459e+01 1.40677509e+00 -2.54121382e+01 | -2.75499459e+01 1.40677509e+00 -2.54121382e+01 1 2.11102677e+01 2.09862737e+00 -2.26569899e+01 | 2.11102677e+01 2.09862737e+00 -2.26569899e+01 2 2.77393369e+01 2.93078426e+00 2.50432702e+01 | 2.77393369e+01 2.93078426e+00 2.50432702e+01 3 -2.12996587e+01 -6.43618672e+00 2.30258578e+01 | -2.12996587e+01 -6.43618672e+00 2.30258578e+01 4 -2.75499459e+01 1.40677509e+00 -2.54121382e+01 | -2.75499459e+01 1.40677509e+00 -2.54121382e+01 5 2.11102677e+01 2.09862737e+00 -2.26569899e+01 | 2.11102677e+01 2.09862737e+00 -2.26569899e+01 6 2.77393369e+01 2.93078426e+00 2.50432702e+01 | 2.77393369e+01 2.93078426e+00 2.50432702e+01 7 -2.12996587e+01 -6.43618672e+00 2.30258578e+01 | -2.12996587e+01 -6.43618672e+00 2.30258578e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FFT (Configuration in file "config-Ag-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)) = 78.26541621362516 2^p V(r_1,...,r_N) = 78.26541621362516 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 -2.31144524e+01 -2.57326709e+01 1.42702533e+00 | -2.31144524e+01 -2.57326709e+01 1.42702533e+00 1 2.82899213e+01 2.68931032e+01 -1.36999295e+01 | 2.82899213e+01 2.68931032e+01 -1.36999295e+01 2 2.93615195e+01 -2.95338831e+01 6.07756723e+00 | 2.93615195e+01 -2.95338831e+01 6.07756723e+00 3 -3.45369885e+01 2.83734508e+01 6.19533693e+00 | -3.45369885e+01 2.83734508e+01 6.19533693e+00 4 -2.31144524e+01 -2.57326709e+01 1.42702533e+00 | -2.31144524e+01 -2.57326709e+01 1.42702533e+00 5 2.82899213e+01 2.68931032e+01 -1.36999295e+01 | 2.82899213e+01 2.68931032e+01 -1.36999295e+01 6 2.93615195e+01 -2.95338831e+01 6.07756723e+00 | 2.93615195e+01 -2.95338831e+01 6.07756723e+00 7 -3.45369885e+01 2.83734508e+01 6.19533693e+00 | -3.45369885e+01 2.83734508e+01 6.19533693e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-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)) = -50.72972546714822 2^p V(r_1,...,r_N) = -50.729725467148555 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 -6.02387212e-01 -6.27696139e+00 -9.72246876e-01 | -6.02387212e-01 -6.27696139e+00 -9.72246876e-01 1 -3.48405898e+00 2.72216890e+00 -1.25115101e+00 | -3.48405898e+00 2.72216890e+00 -1.25115101e+00 2 -3.49744994e+00 2.52833446e+00 -7.64196802e-01 | -3.49744994e+00 2.52833446e+00 -7.64196802e-01 3 7.58389614e+00 1.02645804e+00 2.98759469e+00 | 7.58389614e+00 1.02645804e+00 2.98759469e+00 4 -6.02387212e-01 -6.27696139e+00 -9.72246876e-01 | -6.02387212e-01 -6.27696139e+00 -9.72246876e-01 5 -3.48405898e+00 2.72216890e+00 -1.25115101e+00 | -3.48405898e+00 2.72216890e+00 -1.25115101e+00 6 -3.49744994e+00 2.52833446e+00 -7.64196802e-01 | -3.49744994e+00 2.52833446e+00 -7.64196802e-01 7 7.58389614e+00 1.02645804e+00 2.98759469e+00 | 7.58389614e+00 1.02645804e+00 2.98759469e+00 8 -6.02387212e-01 -6.27696139e+00 -9.72246876e-01 | -6.02387212e-01 -6.27696139e+00 -9.72246876e-01 9 -3.48405898e+00 2.72216890e+00 -1.25115101e+00 | -3.48405898e+00 2.72216890e+00 -1.25115101e+00 10 -3.49744994e+00 2.52833446e+00 -7.64196802e-01 | -3.49744994e+00 2.52833446e+00 -7.64196802e-01 11 7.58389614e+00 1.02645804e+00 2.98759469e+00 | 7.58389614e+00 1.02645804e+00 2.98759469e+00 12 -6.02387212e-01 -6.27696139e+00 -9.72246876e-01 | -6.02387212e-01 -6.27696139e+00 -9.72246876e-01 13 -3.48405898e+00 2.72216890e+00 -1.25115101e+00 | -3.48405898e+00 2.72216890e+00 -1.25115101e+00 14 -3.49744994e+00 2.52833446e+00 -7.64196802e-01 | -3.49744994e+00 2.52833446e+00 -7.64196802e-01 15 7.58389614e+00 1.02645804e+00 2.98759469e+00 | 7.58389614e+00 1.02645804e+00 2.98759469e+00 16 -6.02387212e-01 -6.27696139e+00 -9.72246876e-01 | -6.02387212e-01 -6.27696139e+00 -9.72246876e-01 17 -3.48405898e+00 2.72216890e+00 -1.25115101e+00 | -3.48405898e+00 2.72216890e+00 -1.25115101e+00 18 -3.49744994e+00 2.52833446e+00 -7.64196802e-01 | -3.49744994e+00 2.52833446e+00 -7.64196802e-01 19 7.58389614e+00 1.02645804e+00 2.98759469e+00 | 7.58389614e+00 1.02645804e+00 2.98759469e+00 20 -6.02387212e-01 -6.27696139e+00 -9.72246876e-01 | -6.02387212e-01 -6.27696139e+00 -9.72246876e-01 21 -3.48405898e+00 2.72216890e+00 -1.25115101e+00 | -3.48405898e+00 2.72216890e+00 -1.25115101e+00 22 -3.49744994e+00 2.52833446e+00 -7.64196802e-01 | -3.49744994e+00 2.52833446e+00 -7.64196802e-01 23 7.58389614e+00 1.02645804e+00 2.98759469e+00 | 7.58389614e+00 1.02645804e+00 2.98759469e+00 24 -6.02387212e-01 -6.27696139e+00 -9.72246876e-01 | -6.02387212e-01 -6.27696139e+00 -9.72246876e-01 25 -3.48405898e+00 2.72216890e+00 -1.25115101e+00 | -3.48405898e+00 2.72216890e+00 -1.25115101e+00 26 -3.49744994e+00 2.52833446e+00 -7.64196802e-01 | -3.49744994e+00 2.52833446e+00 -7.64196802e-01 27 7.58389614e+00 1.02645804e+00 2.98759469e+00 | 7.58389614e+00 1.02645804e+00 2.98759469e+00 28 -6.02387212e-01 -6.27696139e+00 -9.72246876e-01 | -6.02387212e-01 -6.27696139e+00 -9.72246876e-01 29 -3.48405898e+00 2.72216890e+00 -1.25115101e+00 | -3.48405898e+00 2.72216890e+00 -1.25115101e+00 30 -3.49744994e+00 2.52833446e+00 -7.64196802e-01 | -3.49744994e+00 2.52833446e+00 -7.64196802e-01 31 7.58389614e+00 1.02645804e+00 2.98759469e+00 | 7.58389614e+00 1.02645804e+00 2.98759469e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-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)) = 3.2565727233753954 2^p V(r_1,...,r_N) = 3.256572723375354 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.48198514e+00 2.00407075e+01 -2.36439507e+01 | -8.48198514e+00 2.00407075e+01 -2.36439507e+01 1 8.13786242e+00 -7.17709097e+00 -8.44968505e+00 | 8.13786242e+00 -7.17709097e+00 -8.44968505e+00 2 1.06449546e+01 8.54149573e+00 1.00897758e+01 | 1.06449546e+01 8.54149573e+00 1.00897758e+01 3 -1.03008319e+01 -2.14051122e+01 2.20038599e+01 | -1.03008319e+01 -2.14051122e+01 2.20038599e+01 4 -8.48198514e+00 2.00407075e+01 -2.36439507e+01 | -8.48198514e+00 2.00407075e+01 -2.36439507e+01 5 8.13786242e+00 -7.17709097e+00 -8.44968505e+00 | 8.13786242e+00 -7.17709097e+00 -8.44968505e+00 6 1.06449546e+01 8.54149573e+00 1.00897758e+01 | 1.06449546e+01 8.54149573e+00 1.00897758e+01 7 -1.03008319e+01 -2.14051122e+01 2.20038599e+01 | -1.03008319e+01 -2.14051122e+01 2.20038599e+01 8 -8.48198514e+00 2.00407075e+01 -2.36439507e+01 | -8.48198514e+00 2.00407075e+01 -2.36439507e+01 9 8.13786242e+00 -7.17709097e+00 -8.44968505e+00 | 8.13786242e+00 -7.17709097e+00 -8.44968505e+00 10 1.06449546e+01 8.54149573e+00 1.00897758e+01 | 1.06449546e+01 8.54149573e+00 1.00897758e+01 11 -1.03008319e+01 -2.14051122e+01 2.20038599e+01 | -1.03008319e+01 -2.14051122e+01 2.20038599e+01 12 -8.48198514e+00 2.00407075e+01 -2.36439507e+01 | -8.48198514e+00 2.00407075e+01 -2.36439507e+01 13 8.13786242e+00 -7.17709097e+00 -8.44968505e+00 | 8.13786242e+00 -7.17709097e+00 -8.44968505e+00 14 1.06449546e+01 8.54149573e+00 1.00897758e+01 | 1.06449546e+01 8.54149573e+00 1.00897758e+01 15 -1.03008319e+01 -2.14051122e+01 2.20038599e+01 | -1.03008319e+01 -2.14051122e+01 2.20038599e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.213242285081048 2^p V(r_1,...,r_N) = -10.213242285081181 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 -7.17612159e+00 -6.75644246e+00 -5.92425928e+00 | -7.17612159e+00 -6.75644246e+00 -5.92425928e+00 1 -3.25373940e-01 1.32541134e+01 -1.35599062e+01 | -3.25373940e-01 1.32541134e+01 -1.35599062e+01 2 6.11732237e+00 -1.41990798e+01 1.30302301e+01 | 6.11732237e+00 -1.41990798e+01 1.30302301e+01 3 1.38417315e+00 7.70140894e+00 6.45393540e+00 | 1.38417315e+00 7.70140894e+00 6.45393540e+00 4 -7.17612159e+00 -6.75644246e+00 -5.92425928e+00 | -7.17612159e+00 -6.75644246e+00 -5.92425928e+00 5 -3.25373940e-01 1.32541134e+01 -1.35599062e+01 | -3.25373940e-01 1.32541134e+01 -1.35599062e+01 6 6.11732237e+00 -1.41990798e+01 1.30302301e+01 | 6.11732237e+00 -1.41990798e+01 1.30302301e+01 7 1.38417315e+00 7.70140894e+00 6.45393540e+00 | 1.38417315e+00 7.70140894e+00 6.45393540e+00 8 -7.17612159e+00 -6.75644246e+00 -5.92425928e+00 | -7.17612159e+00 -6.75644246e+00 -5.92425928e+00 9 -3.25373940e-01 1.32541134e+01 -1.35599062e+01 | -3.25373940e-01 1.32541134e+01 -1.35599062e+01 10 6.11732237e+00 -1.41990798e+01 1.30302301e+01 | 6.11732237e+00 -1.41990798e+01 1.30302301e+01 11 1.38417315e+00 7.70140894e+00 6.45393540e+00 | 1.38417315e+00 7.70140894e+00 6.45393540e+00 12 -7.17612159e+00 -6.75644246e+00 -5.92425928e+00 | -7.17612159e+00 -6.75644246e+00 -5.92425928e+00 13 -3.25373940e-01 1.32541134e+01 -1.35599062e+01 | -3.25373940e-01 1.32541134e+01 -1.35599062e+01 14 6.11732237e+00 -1.41990798e+01 1.30302301e+01 | 6.11732237e+00 -1.41990798e+01 1.30302301e+01 15 1.38417315e+00 7.70140894e+00 6.45393540e+00 | 1.38417315e+00 7.70140894e+00 6.45393540e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-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)) = -11.146114423952971 2^p V(r_1,...,r_N) = -11.14611442395297 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.52991115e-01 -5.12285712e+00 -6.38914261e+00 | -8.52991115e-01 -5.12285712e+00 -6.38914261e+00 1 -4.72863395e-01 2.09654723e+00 -2.36921020e+00 | -4.72863395e-01 2.09654723e+00 -2.36921020e+00 2 -6.54641392e+00 -9.20331689e+00 4.72341851e+00 | -6.54641392e+00 -9.20331689e+00 4.72341851e+00 3 7.87226843e+00 1.22296268e+01 4.03493431e+00 | 7.87226843e+00 1.22296268e+01 4.03493431e+00 4 -8.52991115e-01 -5.12285712e+00 -6.38914261e+00 | -8.52991115e-01 -5.12285712e+00 -6.38914261e+00 5 -4.72863395e-01 2.09654723e+00 -2.36921020e+00 | -4.72863395e-01 2.09654723e+00 -2.36921020e+00 6 -6.54641392e+00 -9.20331689e+00 4.72341851e+00 | -6.54641392e+00 -9.20331689e+00 4.72341851e+00 7 7.87226843e+00 1.22296268e+01 4.03493431e+00 | 7.87226843e+00 1.22296268e+01 4.03493431e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-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)) = 25.830076889848712 2^p V(r_1,...,r_N) = 25.83007688984871 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 -2.21355989e+01 -4.49148664e+00 1.89638090e+01 | -2.21355989e+01 -4.49148664e+00 1.89638090e+01 1 1.28901238e+01 9.55050240e+00 -5.06551877e-02 | 1.28901238e+01 9.55050240e+00 -5.06551877e-02 2 2.39008353e+01 -6.60145771e+00 -1.41541635e+01 | 2.39008353e+01 -6.60145771e+00 -1.41541635e+01 3 -1.46553601e+01 1.54244195e+00 -4.75899030e+00 | -1.46553601e+01 1.54244195e+00 -4.75899030e+00 4 -2.21355989e+01 -4.49148664e+00 1.89638090e+01 | -2.21355989e+01 -4.49148664e+00 1.89638090e+01 5 1.28901238e+01 9.55050240e+00 -5.06551877e-02 | 1.28901238e+01 9.55050240e+00 -5.06551877e-02 6 2.39008353e+01 -6.60145771e+00 -1.41541635e+01 | 2.39008353e+01 -6.60145771e+00 -1.41541635e+01 7 -1.46553601e+01 1.54244195e+00 -4.75899030e+00 | -1.46553601e+01 1.54244195e+00 -4.75899030e+00 8 -2.21355989e+01 -4.49148664e+00 1.89638090e+01 | -2.21355989e+01 -4.49148664e+00 1.89638090e+01 9 1.28901238e+01 9.55050240e+00 -5.06551877e-02 | 1.28901238e+01 9.55050240e+00 -5.06551877e-02 10 2.39008353e+01 -6.60145771e+00 -1.41541635e+01 | 2.39008353e+01 -6.60145771e+00 -1.41541635e+01 11 -1.46553601e+01 1.54244195e+00 -4.75899030e+00 | -1.46553601e+01 1.54244195e+00 -4.75899030e+00 12 -2.21355989e+01 -4.49148664e+00 1.89638090e+01 | -2.21355989e+01 -4.49148664e+00 1.89638090e+01 13 1.28901238e+01 9.55050240e+00 -5.06551877e-02 | 1.28901238e+01 9.55050240e+00 -5.06551877e-02 14 2.39008353e+01 -6.60145771e+00 -1.41541635e+01 | 2.39008353e+01 -6.60145771e+00 -1.41541635e+01 15 -1.46553601e+01 1.54244195e+00 -4.75899030e+00 | -1.46553601e+01 1.54244195e+00 -4.75899030e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.391335224631833 2^p V(r_1,...,r_N) = -5.3913352246318285 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 -1.51479416e+01 2.44409181e+00 -1.03426531e+01 | -1.51479416e+01 2.44409181e+00 -1.03426531e+01 1 5.22544132e+00 -5.92889134e+00 -9.91660497e+00 | 5.22544132e+00 -5.92889134e+00 -9.91660497e+00 2 1.51197982e+01 6.16219640e+00 1.40092853e+01 | 1.51197982e+01 6.16219640e+00 1.40092853e+01 3 -5.19729796e+00 -2.67739687e+00 6.24997281e+00 | -5.19729796e+00 -2.67739687e+00 6.24997281e+00 4 -1.51479416e+01 2.44409181e+00 -1.03426531e+01 | -1.51479416e+01 2.44409181e+00 -1.03426531e+01 5 5.22544132e+00 -5.92889134e+00 -9.91660497e+00 | 5.22544132e+00 -5.92889134e+00 -9.91660497e+00 6 1.51197982e+01 6.16219640e+00 1.40092853e+01 | 1.51197982e+01 6.16219640e+00 1.40092853e+01 7 -5.19729796e+00 -2.67739687e+00 6.24997281e+00 | -5.19729796e+00 -2.67739687e+00 6.24997281e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-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)) = -6.176630375167397 2^p V(r_1,...,r_N) = -6.176630375167398 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 -1.02333911e+01 -1.37770039e+01 -2.80077336e+00 | -1.02333911e+01 -1.37770039e+01 -2.80077336e+00 1 9.59240457e+00 1.30265045e+01 -4.50656134e+00 | 9.59240457e+00 1.30265045e+01 -4.50656134e+00 2 5.16590528e+00 -7.03840690e+00 6.18965462e+00 | 5.16590528e+00 -7.03840690e+00 6.18965462e+00 3 -4.52491875e+00 7.78890628e+00 1.11768007e+00 | -4.52491875e+00 7.78890628e+00 1.11768007e+00 4 -1.02333911e+01 -1.37770039e+01 -2.80077336e+00 | -1.02333911e+01 -1.37770039e+01 -2.80077336e+00 5 9.59240457e+00 1.30265045e+01 -4.50656134e+00 | 9.59240457e+00 1.30265045e+01 -4.50656134e+00 6 5.16590528e+00 -7.03840690e+00 6.18965462e+00 | 5.16590528e+00 -7.03840690e+00 6.18965462e+00 7 -4.52491875e+00 7.78890628e+00 1.11768007e+00 | -4.52491875e+00 7.78890628e+00 1.11768007e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Cu, PBC = TTT (Configuration in file "config-AgCu-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)) = 90.66090438425572 2^p V(r_1,...,r_N) = 90.66090438425539 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 -5.74315880e+00 -1.44939078e+00 -5.88794495e+00 | -5.74315880e+00 -1.44939078e+00 -5.88794495e+00 1 1.02388557e+01 -1.54300932e+00 -1.98442376e+00 | 1.02388557e+01 -1.54300932e+00 -1.98442376e+00 2 1.60541634e+00 5.08864817e+00 3.45621799e+00 | 1.60541634e+00 5.08864817e+00 3.45621799e+00 3 -6.10111328e+00 -2.09624807e+00 4.41615072e+00 | -6.10111328e+00 -2.09624807e+00 4.41615072e+00 4 -5.74315880e+00 -1.44939078e+00 -5.88794495e+00 | -5.74315880e+00 -1.44939078e+00 -5.88794495e+00 5 1.02388557e+01 -1.54300932e+00 -1.98442376e+00 | 1.02388557e+01 -1.54300932e+00 -1.98442376e+00 6 1.60541634e+00 5.08864817e+00 3.45621799e+00 | 1.60541634e+00 5.08864817e+00 3.45621799e+00 7 -6.10111328e+00 -2.09624807e+00 4.41615072e+00 | -6.10111328e+00 -2.09624807e+00 4.41615072e+00 8 -5.74315880e+00 -1.44939078e+00 -5.88794495e+00 | -5.74315880e+00 -1.44939078e+00 -5.88794495e+00 9 1.02388557e+01 -1.54300932e+00 -1.98442376e+00 | 1.02388557e+01 -1.54300932e+00 -1.98442376e+00 10 1.60541634e+00 5.08864817e+00 3.45621799e+00 | 1.60541634e+00 5.08864817e+00 3.45621799e+00 11 -6.10111328e+00 -2.09624807e+00 4.41615072e+00 | -6.10111328e+00 -2.09624807e+00 4.41615072e+00 12 -5.74315880e+00 -1.44939078e+00 -5.88794495e+00 | -5.74315880e+00 -1.44939078e+00 -5.88794495e+00 13 1.02388557e+01 -1.54300932e+00 -1.98442376e+00 | 1.02388557e+01 -1.54300932e+00 -1.98442376e+00 14 1.60541634e+00 5.08864817e+00 3.45621799e+00 | 1.60541634e+00 5.08864817e+00 3.45621799e+00 15 -6.10111328e+00 -2.09624807e+00 4.41615072e+00 | -6.10111328e+00 -2.09624807e+00 4.41615072e+00 16 -5.74315880e+00 -1.44939078e+00 -5.88794495e+00 | -5.74315880e+00 -1.44939078e+00 -5.88794495e+00 17 1.02388557e+01 -1.54300932e+00 -1.98442376e+00 | 1.02388557e+01 -1.54300932e+00 -1.98442376e+00 18 1.60541634e+00 5.08864817e+00 3.45621799e+00 | 1.60541634e+00 5.08864817e+00 3.45621799e+00 19 -6.10111328e+00 -2.09624807e+00 4.41615072e+00 | -6.10111328e+00 -2.09624807e+00 4.41615072e+00 20 -5.74315880e+00 -1.44939078e+00 -5.88794495e+00 | -5.74315880e+00 -1.44939078e+00 -5.88794495e+00 21 1.02388557e+01 -1.54300932e+00 -1.98442376e+00 | 1.02388557e+01 -1.54300932e+00 -1.98442376e+00 22 1.60541634e+00 5.08864817e+00 3.45621799e+00 | 1.60541634e+00 5.08864817e+00 3.45621799e+00 23 -6.10111328e+00 -2.09624807e+00 4.41615072e+00 | -6.10111328e+00 -2.09624807e+00 4.41615072e+00 24 -5.74315880e+00 -1.44939078e+00 -5.88794495e+00 | -5.74315880e+00 -1.44939078e+00 -5.88794495e+00 25 1.02388557e+01 -1.54300932e+00 -1.98442376e+00 | 1.02388557e+01 -1.54300932e+00 -1.98442376e+00 26 1.60541634e+00 5.08864817e+00 3.45621799e+00 | 1.60541634e+00 5.08864817e+00 3.45621799e+00 27 -6.10111328e+00 -2.09624807e+00 4.41615072e+00 | -6.10111328e+00 -2.09624807e+00 4.41615072e+00 28 -5.74315880e+00 -1.44939078e+00 -5.88794495e+00 | -5.74315880e+00 -1.44939078e+00 -5.88794495e+00 29 1.02388557e+01 -1.54300932e+00 -1.98442376e+00 | 1.02388557e+01 -1.54300932e+00 -1.98442376e+00 30 1.60541634e+00 5.08864817e+00 3.45621799e+00 | 1.60541634e+00 5.08864817e+00 3.45621799e+00 31 -6.10111328e+00 -2.09624807e+00 4.41615072e+00 | -6.10111328e+00 -2.09624807e+00 4.41615072e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Cu, PBC = TTF (Configuration in file "config-AgCu-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)) = 30.974905874279738 2^p V(r_1,...,r_N) = 30.97490587427967 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 -5.80152867e+00 3.77896195e+00 -1.30987863e+01 | -5.80152867e+00 3.77896195e+00 -1.30987863e+01 1 6.96487209e+00 -2.50254220e+00 -1.47075358e+01 | 6.96487209e+00 -2.50254220e+00 -1.47075358e+01 2 6.96567569e+00 2.61965261e+00 1.11201230e+01 | 6.96567569e+00 2.61965261e+00 1.11201230e+01 3 -8.12901911e+00 -3.89607236e+00 1.66861991e+01 | -8.12901911e+00 -3.89607236e+00 1.66861991e+01 4 -5.80152867e+00 3.77896195e+00 -1.30987863e+01 | -5.80152867e+00 3.77896195e+00 -1.30987863e+01 5 6.96487209e+00 -2.50254220e+00 -1.47075358e+01 | 6.96487209e+00 -2.50254220e+00 -1.47075358e+01 6 6.96567569e+00 2.61965261e+00 1.11201230e+01 | 6.96567569e+00 2.61965261e+00 1.11201230e+01 7 -8.12901911e+00 -3.89607236e+00 1.66861991e+01 | -8.12901911e+00 -3.89607236e+00 1.66861991e+01 8 -5.80152867e+00 3.77896195e+00 -1.30987863e+01 | -5.80152867e+00 3.77896195e+00 -1.30987863e+01 9 6.96487209e+00 -2.50254220e+00 -1.47075358e+01 | 6.96487209e+00 -2.50254220e+00 -1.47075358e+01 10 6.96567569e+00 2.61965261e+00 1.11201230e+01 | 6.96567569e+00 2.61965261e+00 1.11201230e+01 11 -8.12901911e+00 -3.89607236e+00 1.66861991e+01 | -8.12901911e+00 -3.89607236e+00 1.66861991e+01 12 -5.80152867e+00 3.77896195e+00 -1.30987863e+01 | -5.80152867e+00 3.77896195e+00 -1.30987863e+01 13 6.96487209e+00 -2.50254220e+00 -1.47075358e+01 | 6.96487209e+00 -2.50254220e+00 -1.47075358e+01 14 6.96567569e+00 2.61965261e+00 1.11201230e+01 | 6.96567569e+00 2.61965261e+00 1.11201230e+01 15 -8.12901911e+00 -3.89607236e+00 1.66861991e+01 | -8.12901911e+00 -3.89607236e+00 1.66861991e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Cu, PBC = TFT (Configuration in file "config-AgCu-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)) = 25.258109424917905 2^p V(r_1,...,r_N) = 25.258109424917887 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 -4.25150290e+00 -1.71061710e+01 -2.66919711e+00 | -4.25150290e+00 -1.71061710e+01 -2.66919711e+00 1 -4.01854010e+00 1.01946963e+01 -8.69680285e-01 | -4.01854010e+00 1.01946963e+01 -8.69680285e-01 2 2.37290286e+00 -9.77394284e+00 1.58130721e+00 | 2.37290286e+00 -9.77394284e+00 1.58130721e+00 3 5.89714014e+00 1.66854175e+01 1.95757019e+00 | 5.89714014e+00 1.66854175e+01 1.95757019e+00 4 -4.25150290e+00 -1.71061710e+01 -2.66919711e+00 | -4.25150290e+00 -1.71061710e+01 -2.66919711e+00 5 -4.01854010e+00 1.01946963e+01 -8.69680285e-01 | -4.01854010e+00 1.01946963e+01 -8.69680285e-01 6 2.37290286e+00 -9.77394284e+00 1.58130721e+00 | 2.37290286e+00 -9.77394284e+00 1.58130721e+00 7 5.89714014e+00 1.66854175e+01 1.95757019e+00 | 5.89714014e+00 1.66854175e+01 1.95757019e+00 8 -4.25150290e+00 -1.71061710e+01 -2.66919711e+00 | -4.25150290e+00 -1.71061710e+01 -2.66919711e+00 9 -4.01854010e+00 1.01946963e+01 -8.69680285e-01 | -4.01854010e+00 1.01946963e+01 -8.69680285e-01 10 2.37290286e+00 -9.77394284e+00 1.58130721e+00 | 2.37290286e+00 -9.77394284e+00 1.58130721e+00 11 5.89714014e+00 1.66854175e+01 1.95757019e+00 | 5.89714014e+00 1.66854175e+01 1.95757019e+00 12 -4.25150290e+00 -1.71061710e+01 -2.66919711e+00 | -4.25150290e+00 -1.71061710e+01 -2.66919711e+00 13 -4.01854010e+00 1.01946963e+01 -8.69680285e-01 | -4.01854010e+00 1.01946963e+01 -8.69680285e-01 14 2.37290286e+00 -9.77394284e+00 1.58130721e+00 | 2.37290286e+00 -9.77394284e+00 1.58130721e+00 15 5.89714014e+00 1.66854175e+01 1.95757019e+00 | 5.89714014e+00 1.66854175e+01 1.95757019e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Cu, PBC = TFF (Configuration in file "config-AgCu-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)) = 11.862229694494683 2^p V(r_1,...,r_N) = 11.86222969449469 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 2.47797596e+00 -1.18855668e+01 -8.88417195e+00 | 2.47797596e+00 -1.18855668e+01 -8.88417195e+00 1 -5.79677052e+00 1.30495243e+01 -1.64757068e+01 | -5.79677052e+00 1.30495243e+01 -1.64757068e+01 2 -7.52046021e-01 -1.43135158e+01 6.55483885e+00 | -7.52046021e-01 -1.43135158e+01 6.55483885e+00 3 4.07084058e+00 1.31495583e+01 1.88050399e+01 | 4.07084058e+00 1.31495583e+01 1.88050399e+01 4 2.47797596e+00 -1.18855668e+01 -8.88417195e+00 | 2.47797596e+00 -1.18855668e+01 -8.88417195e+00 5 -5.79677052e+00 1.30495243e+01 -1.64757068e+01 | -5.79677052e+00 1.30495243e+01 -1.64757068e+01 6 -7.52046021e-01 -1.43135158e+01 6.55483885e+00 | -7.52046021e-01 -1.43135158e+01 6.55483885e+00 7 4.07084058e+00 1.31495583e+01 1.88050399e+01 | 4.07084058e+00 1.31495583e+01 1.88050399e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Cu, PBC = FTT (Configuration in file "config-AgCu-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)) = 34.95252494648367 2^p V(r_1,...,r_N) = 34.952524946483656 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 -1.41789870e+01 -3.03425494e+00 9.11612910e-01 | -1.41789870e+01 -3.03425494e+00 9.11612910e-01 1 1.26559408e+01 1.16844790e+01 4.29594122e+00 | 1.26559408e+01 1.16844790e+01 4.29594122e+00 2 1.74554559e+01 -1.27092864e+01 -5.98711115e+00 | 1.74554559e+01 -1.27092864e+01 -5.98711115e+00 3 -1.59324098e+01 4.05906233e+00 7.79557013e-01 | -1.59324098e+01 4.05906233e+00 7.79557013e-01 4 -1.41789870e+01 -3.03425494e+00 9.11612910e-01 | -1.41789870e+01 -3.03425494e+00 9.11612910e-01 5 1.26559408e+01 1.16844790e+01 4.29594122e+00 | 1.26559408e+01 1.16844790e+01 4.29594122e+00 6 1.74554559e+01 -1.27092864e+01 -5.98711115e+00 | 1.74554559e+01 -1.27092864e+01 -5.98711115e+00 7 -1.59324098e+01 4.05906233e+00 7.79557013e-01 | -1.59324098e+01 4.05906233e+00 7.79557013e-01 8 -1.41789870e+01 -3.03425494e+00 9.11612910e-01 | -1.41789870e+01 -3.03425494e+00 9.11612910e-01 9 1.26559408e+01 1.16844790e+01 4.29594122e+00 | 1.26559408e+01 1.16844790e+01 4.29594122e+00 10 1.74554559e+01 -1.27092864e+01 -5.98711115e+00 | 1.74554559e+01 -1.27092864e+01 -5.98711115e+00 11 -1.59324098e+01 4.05906233e+00 7.79557013e-01 | -1.59324098e+01 4.05906233e+00 7.79557013e-01 12 -1.41789870e+01 -3.03425494e+00 9.11612910e-01 | -1.41789870e+01 -3.03425494e+00 9.11612910e-01 13 1.26559408e+01 1.16844790e+01 4.29594122e+00 | 1.26559408e+01 1.16844790e+01 4.29594122e+00 14 1.74554559e+01 -1.27092864e+01 -5.98711115e+00 | 1.74554559e+01 -1.27092864e+01 -5.98711115e+00 15 -1.59324098e+01 4.05906233e+00 7.79557013e-01 | -1.59324098e+01 4.05906233e+00 7.79557013e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Cu, PBC = FTF (Configuration in file "config-AgCu-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)) = 26.249142697733063 2^p V(r_1,...,r_N) = 26.249142697733067 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 -1.37115566e+01 2.07107251e+00 -7.96538352e+00 | -1.37115566e+01 2.07107251e+00 -7.96538352e+00 1 1.37700130e+01 2.85885673e+00 -1.90688546e+01 | 1.37700130e+01 2.85885673e+00 -1.90688546e+01 2 1.03266505e+01 -2.16578191e+00 1.68981023e+01 | 1.03266505e+01 -2.16578191e+00 1.68981023e+01 3 -1.03851069e+01 -2.76414733e+00 1.01361359e+01 | -1.03851069e+01 -2.76414733e+00 1.01361359e+01 4 -1.37115566e+01 2.07107251e+00 -7.96538352e+00 | -1.37115566e+01 2.07107251e+00 -7.96538352e+00 5 1.37700130e+01 2.85885673e+00 -1.90688546e+01 | 1.37700130e+01 2.85885673e+00 -1.90688546e+01 6 1.03266505e+01 -2.16578191e+00 1.68981023e+01 | 1.03266505e+01 -2.16578191e+00 1.68981023e+01 7 -1.03851069e+01 -2.76414733e+00 1.01361359e+01 | -1.03851069e+01 -2.76414733e+00 1.01361359e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Cu, PBC = FFT (Configuration in file "config-AgCu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9.633032505184504 2^p V(r_1,...,r_N) = 9.633032505184497 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 -1.42287127e+01 -1.31702553e+01 2.50306288e+00 | -1.42287127e+01 -1.31702553e+01 2.50306288e+00 1 6.62829856e+00 1.15384707e+01 4.29556629e+00 | 6.62829856e+00 1.15384707e+01 4.29556629e+00 2 1.66239399e+01 -9.65323381e+00 -4.98786104e+00 | 1.66239399e+01 -9.65323381e+00 -4.98786104e+00 3 -9.02352575e+00 1.12850184e+01 -1.81076813e+00 | -9.02352575e+00 1.12850184e+01 -1.81076813e+00 4 -1.42287127e+01 -1.31702553e+01 2.50306288e+00 | -1.42287127e+01 -1.31702553e+01 2.50306288e+00 5 6.62829856e+00 1.15384707e+01 4.29556629e+00 | 6.62829856e+00 1.15384707e+01 4.29556629e+00 6 1.66239399e+01 -9.65323381e+00 -4.98786104e+00 | 1.66239399e+01 -9.65323381e+00 -4.98786104e+00 7 -9.02352575e+00 1.12850184e+01 -1.81076813e+00 | -9.02352575e+00 1.12850184e+01 -1.81076813e+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.