Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-05-23 18:56:43) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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) = 356.040405145667 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) = 47.150116454723026 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) = 138.35583249101697 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) = 58.16668224621543 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) = 78.26541621362517 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) = -50.72972546714854 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) = 3.2565727233753683 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) = -10.21324228508118 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) = 25.830076889848712 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) = 90.66090438425542 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) = 30.974905874279685 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) = 25.258109424917894 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) = 34.95252494648365 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) = 26.24914269773306 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) = 9.633032505184504 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. === Verification check vc-periodicity-support end (2022-05-23 18:56:50) ===