!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_000 Supported species : Cd Hg S Se Te Zn random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTT (Configuration in file "config-Cd-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)) = 14637.042983 2^p V(r_1,...,r_N) = 14637.042983 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 -2.31184212e+03 -5.11186505e+03 -4.95064952e+03 | -2.31184212e+03 -5.11186505e+03 -4.95064952e+03 1 7.91393855e+02 1.05996081e+02 -7.99724528e+02 | 7.91393855e+02 1.05996081e+02 -7.99724528e+02 2 3.68247081e+02 -8.45990217e+02 1.20631601e+03 | 3.68247081e+02 -8.45990217e+02 1.20631601e+03 3 1.15220119e+03 5.85185919e+03 4.54405804e+03 | 1.15220119e+03 5.85185919e+03 4.54405804e+03 4 -2.31184212e+03 -5.11186505e+03 -4.95064952e+03 | -2.31184212e+03 -5.11186505e+03 -4.95064952e+03 5 7.91393855e+02 1.05996081e+02 -7.99724528e+02 | 7.91393855e+02 1.05996081e+02 -7.99724528e+02 6 3.68247081e+02 -8.45990217e+02 1.20631601e+03 | 3.68247081e+02 -8.45990217e+02 1.20631601e+03 7 1.15220119e+03 5.85185919e+03 4.54405804e+03 | 1.15220119e+03 5.85185919e+03 4.54405804e+03 8 -2.31184212e+03 -5.11186505e+03 -4.95064952e+03 | -2.31184212e+03 -5.11186505e+03 -4.95064952e+03 9 7.91393855e+02 1.05996081e+02 -7.99724528e+02 | 7.91393855e+02 1.05996081e+02 -7.99724528e+02 10 3.68247081e+02 -8.45990217e+02 1.20631601e+03 | 3.68247081e+02 -8.45990217e+02 1.20631601e+03 11 1.15220119e+03 5.85185919e+03 4.54405804e+03 | 1.15220119e+03 5.85185919e+03 4.54405804e+03 12 -2.31184212e+03 -5.11186505e+03 -4.95064952e+03 | -2.31184212e+03 -5.11186505e+03 -4.95064952e+03 13 7.91393855e+02 1.05996081e+02 -7.99724528e+02 | 7.91393855e+02 1.05996081e+02 -7.99724528e+02 14 3.68247081e+02 -8.45990217e+02 1.20631601e+03 | 3.68247081e+02 -8.45990217e+02 1.20631601e+03 15 1.15220119e+03 5.85185919e+03 4.54405804e+03 | 1.15220119e+03 5.85185919e+03 4.54405804e+03 16 -2.31184212e+03 -5.11186505e+03 -4.95064952e+03 | -2.31184212e+03 -5.11186505e+03 -4.95064952e+03 17 7.91393855e+02 1.05996081e+02 -7.99724528e+02 | 7.91393855e+02 1.05996081e+02 -7.99724528e+02 18 3.68247081e+02 -8.45990217e+02 1.20631601e+03 | 3.68247081e+02 -8.45990217e+02 1.20631601e+03 19 1.15220119e+03 5.85185919e+03 4.54405804e+03 | 1.15220119e+03 5.85185919e+03 4.54405804e+03 20 -2.31184212e+03 -5.11186505e+03 -4.95064952e+03 | -2.31184212e+03 -5.11186505e+03 -4.95064952e+03 21 7.91393855e+02 1.05996081e+02 -7.99724528e+02 | 7.91393855e+02 1.05996081e+02 -7.99724528e+02 22 3.68247081e+02 -8.45990217e+02 1.20631601e+03 | 3.68247081e+02 -8.45990217e+02 1.20631601e+03 23 1.15220119e+03 5.85185919e+03 4.54405804e+03 | 1.15220119e+03 5.85185919e+03 4.54405804e+03 24 -2.31184212e+03 -5.11186505e+03 -4.95064952e+03 | -2.31184212e+03 -5.11186505e+03 -4.95064952e+03 25 7.91393855e+02 1.05996081e+02 -7.99724528e+02 | 7.91393855e+02 1.05996081e+02 -7.99724528e+02 26 3.68247081e+02 -8.45990217e+02 1.20631601e+03 | 3.68247081e+02 -8.45990217e+02 1.20631601e+03 27 1.15220119e+03 5.85185919e+03 4.54405804e+03 | 1.15220119e+03 5.85185919e+03 4.54405804e+03 28 -2.31184212e+03 -5.11186505e+03 -4.95064952e+03 | -2.31184212e+03 -5.11186505e+03 -4.95064952e+03 29 7.91393855e+02 1.05996081e+02 -7.99724528e+02 | 7.91393855e+02 1.05996081e+02 -7.99724528e+02 30 3.68247081e+02 -8.45990217e+02 1.20631601e+03 | 3.68247081e+02 -8.45990217e+02 1.20631601e+03 31 1.15220119e+03 5.85185919e+03 4.54405804e+03 | 1.15220119e+03 5.85185919e+03 4.54405804e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTF (Configuration in file "config-Cd-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)) = 740.283429102 2^p V(r_1,...,r_N) = 740.283429102 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 -1.60940404e+01 -7.31403356e+01 -1.08852548e+02 | -1.60940404e+01 -7.31403356e+01 -1.08852548e+02 1 1.26663278e+01 4.19409337e+01 -9.20918130e+01 | 1.26663278e+01 4.19409337e+01 -9.20918130e+01 2 5.55222703e+00 -2.86675944e+01 9.11909529e+01 | 5.55222703e+00 -2.86675944e+01 9.11909529e+01 3 -2.12451446e+00 5.98669963e+01 1.09753408e+02 | -2.12451446e+00 5.98669963e+01 1.09753408e+02 4 -1.60940404e+01 -7.31403356e+01 -1.08852548e+02 | -1.60940404e+01 -7.31403356e+01 -1.08852548e+02 5 1.26663278e+01 4.19409337e+01 -9.20918130e+01 | 1.26663278e+01 4.19409337e+01 -9.20918130e+01 6 5.55222703e+00 -2.86675944e+01 9.11909529e+01 | 5.55222703e+00 -2.86675944e+01 9.11909529e+01 7 -2.12451446e+00 5.98669963e+01 1.09753408e+02 | -2.12451446e+00 5.98669963e+01 1.09753408e+02 8 -1.60940404e+01 -7.31403356e+01 -1.08852548e+02 | -1.60940404e+01 -7.31403356e+01 -1.08852548e+02 9 1.26663278e+01 4.19409337e+01 -9.20918130e+01 | 1.26663278e+01 4.19409337e+01 -9.20918130e+01 10 5.55222703e+00 -2.86675944e+01 9.11909529e+01 | 5.55222703e+00 -2.86675944e+01 9.11909529e+01 11 -2.12451446e+00 5.98669963e+01 1.09753408e+02 | -2.12451446e+00 5.98669963e+01 1.09753408e+02 12 -1.60940404e+01 -7.31403356e+01 -1.08852548e+02 | -1.60940404e+01 -7.31403356e+01 -1.08852548e+02 13 1.26663278e+01 4.19409337e+01 -9.20918130e+01 | 1.26663278e+01 4.19409337e+01 -9.20918130e+01 14 5.55222703e+00 -2.86675944e+01 9.11909529e+01 | 5.55222703e+00 -2.86675944e+01 9.11909529e+01 15 -2.12451446e+00 5.98669963e+01 1.09753408e+02 | -2.12451446e+00 5.98669963e+01 1.09753408e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFT (Configuration in file "config-Cd-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)) = 660.138093852 2^p V(r_1,...,r_N) = 660.138093852 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.14727946e+01 -8.94114858e+01 -3.09927576e+01 | -3.14727946e+01 -8.94114858e+01 -3.09927576e+01 1 4.55034305e+01 9.37862907e+01 -4.88395637e+01 | 4.55034305e+01 9.37862907e+01 -4.88395637e+01 2 3.21480187e+01 -8.25712324e+01 3.92146467e+01 | 3.21480187e+01 -8.25712324e+01 3.92146467e+01 3 -4.61786546e+01 7.81964275e+01 4.06176745e+01 | -4.61786546e+01 7.81964275e+01 4.06176745e+01 4 -3.14727946e+01 -8.94114858e+01 -3.09927576e+01 | -3.14727946e+01 -8.94114858e+01 -3.09927576e+01 5 4.55034305e+01 9.37862907e+01 -4.88395637e+01 | 4.55034305e+01 9.37862907e+01 -4.88395637e+01 6 3.21480187e+01 -8.25712324e+01 3.92146467e+01 | 3.21480187e+01 -8.25712324e+01 3.92146467e+01 7 -4.61786546e+01 7.81964275e+01 4.06176745e+01 | -4.61786546e+01 7.81964275e+01 4.06176745e+01 8 -3.14727946e+01 -8.94114858e+01 -3.09927576e+01 | -3.14727946e+01 -8.94114858e+01 -3.09927576e+01 9 4.55034305e+01 9.37862907e+01 -4.88395637e+01 | 4.55034305e+01 9.37862907e+01 -4.88395637e+01 10 3.21480187e+01 -8.25712324e+01 3.92146467e+01 | 3.21480187e+01 -8.25712324e+01 3.92146467e+01 11 -4.61786546e+01 7.81964275e+01 4.06176745e+01 | -4.61786546e+01 7.81964275e+01 4.06176745e+01 12 -3.14727946e+01 -8.94114858e+01 -3.09927576e+01 | -3.14727946e+01 -8.94114858e+01 -3.09927576e+01 13 4.55034305e+01 9.37862907e+01 -4.88395637e+01 | 4.55034305e+01 9.37862907e+01 -4.88395637e+01 14 3.21480187e+01 -8.25712324e+01 3.92146467e+01 | 3.21480187e+01 -8.25712324e+01 3.92146467e+01 15 -4.61786546e+01 7.81964275e+01 4.06176745e+01 | -4.61786546e+01 7.81964275e+01 4.06176745e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFF (Configuration in file "config-Cd-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)) = 126.165815897 2^p V(r_1,...,r_N) = 126.165815897 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 -1.91702801e+01 -3.96181785e+01 -4.68358855e+01 | -1.91702801e+01 -3.96181785e+01 -4.68358855e+01 1 1.66252975e+01 3.36467118e+01 -4.38214510e+01 | 1.66252975e+01 3.36467118e+01 -4.38214510e+01 2 2.53088594e+01 -2.94986974e+01 4.99999413e+01 | 2.53088594e+01 -2.94986974e+01 4.99999413e+01 3 -2.27638769e+01 3.54701641e+01 4.06573952e+01 | -2.27638769e+01 3.54701641e+01 4.06573952e+01 4 -1.91702801e+01 -3.96181785e+01 -4.68358855e+01 | -1.91702801e+01 -3.96181785e+01 -4.68358855e+01 5 1.66252975e+01 3.36467118e+01 -4.38214510e+01 | 1.66252975e+01 3.36467118e+01 -4.38214510e+01 6 2.53088594e+01 -2.94986974e+01 4.99999413e+01 | 2.53088594e+01 -2.94986974e+01 4.99999413e+01 7 -2.27638769e+01 3.54701641e+01 4.06573952e+01 | -2.27638769e+01 3.54701641e+01 4.06573952e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTT (Configuration in file "config-Cd-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)) = 403.327655262 2^p V(r_1,...,r_N) = 403.327655262 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 -5.41797114e+01 -1.35602658e+01 -1.70077284e+01 | -5.41797114e+01 -1.35602658e+01 -1.70077284e+01 1 5.33300580e+01 1.75547564e+01 -6.07151163e+00 | 5.33300580e+01 1.75547564e+01 -6.07151163e+00 2 4.11740318e+01 -2.18702637e+01 4.50361001e+00 | 4.11740318e+01 -2.18702637e+01 4.50361001e+00 3 -4.03243784e+01 1.78757730e+01 1.85756301e+01 | -4.03243784e+01 1.78757730e+01 1.85756301e+01 4 -5.41797114e+01 -1.35602658e+01 -1.70077284e+01 | -5.41797114e+01 -1.35602658e+01 -1.70077284e+01 5 5.33300580e+01 1.75547564e+01 -6.07151163e+00 | 5.33300580e+01 1.75547564e+01 -6.07151163e+00 6 4.11740318e+01 -2.18702637e+01 4.50361001e+00 | 4.11740318e+01 -2.18702637e+01 4.50361001e+00 7 -4.03243784e+01 1.78757730e+01 1.85756301e+01 | -4.03243784e+01 1.78757730e+01 1.85756301e+01 8 -5.41797114e+01 -1.35602658e+01 -1.70077284e+01 | -5.41797114e+01 -1.35602658e+01 -1.70077284e+01 9 5.33300580e+01 1.75547564e+01 -6.07151163e+00 | 5.33300580e+01 1.75547564e+01 -6.07151163e+00 10 4.11740318e+01 -2.18702637e+01 4.50361001e+00 | 4.11740318e+01 -2.18702637e+01 4.50361001e+00 11 -4.03243784e+01 1.78757730e+01 1.85756301e+01 | -4.03243784e+01 1.78757730e+01 1.85756301e+01 12 -5.41797114e+01 -1.35602658e+01 -1.70077284e+01 | -5.41797114e+01 -1.35602658e+01 -1.70077284e+01 13 5.33300580e+01 1.75547564e+01 -6.07151163e+00 | 5.33300580e+01 1.75547564e+01 -6.07151163e+00 14 4.11740318e+01 -2.18702637e+01 4.50361001e+00 | 4.11740318e+01 -2.18702637e+01 4.50361001e+00 15 -4.03243784e+01 1.78757730e+01 1.85756301e+01 | -4.03243784e+01 1.78757730e+01 1.85756301e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTF (Configuration in file "config-Cd-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)) = 147.831566283 2^p V(r_1,...,r_N) = 147.831566283 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 -4.78317726e+01 -1.93534301e+01 -3.37535863e+01 | -4.78317726e+01 -1.93534301e+01 -3.37535863e+01 1 2.81082152e+01 3.76625045e+01 -6.87423905e+01 | 2.81082152e+01 3.76625045e+01 -6.87423905e+01 2 5.40631497e+01 -2.97790354e+01 5.68811270e+01 | 5.40631497e+01 -2.97790354e+01 5.68811270e+01 3 -3.43395923e+01 1.14699610e+01 4.56148498e+01 | -3.43395923e+01 1.14699610e+01 4.56148498e+01 4 -4.78317726e+01 -1.93534301e+01 -3.37535863e+01 | -4.78317726e+01 -1.93534301e+01 -3.37535863e+01 5 2.81082152e+01 3.76625045e+01 -6.87423905e+01 | 2.81082152e+01 3.76625045e+01 -6.87423905e+01 6 5.40631497e+01 -2.97790354e+01 5.68811270e+01 | 5.40631497e+01 -2.97790354e+01 5.68811270e+01 7 -3.43395923e+01 1.14699610e+01 4.56148498e+01 | -3.43395923e+01 1.14699610e+01 4.56148498e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FFT (Configuration in file "config-Cd-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)) = 186.918027537 2^p V(r_1,...,r_N) = 186.918027537 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 -7.19947638e+01 -3.28119346e+01 -4.87732080e+01 | -7.19947638e+01 -3.28119346e+01 -4.87732080e+01 1 5.44501826e+01 5.00150824e+01 -3.34130145e+01 | 5.44501826e+01 5.00150824e+01 -3.34130145e+01 2 7.41220947e+01 -5.97696226e+01 4.04054932e+01 | 7.41220947e+01 -5.97696226e+01 4.04054932e+01 3 -5.65775135e+01 4.25664748e+01 4.17807292e+01 | -5.65775135e+01 4.25664748e+01 4.17807292e+01 4 -7.19947638e+01 -3.28119346e+01 -4.87732080e+01 | -7.19947638e+01 -3.28119346e+01 -4.87732080e+01 5 5.44501826e+01 5.00150824e+01 -3.34130145e+01 | 5.44501826e+01 5.00150824e+01 -3.34130145e+01 6 7.41220947e+01 -5.97696226e+01 4.04054932e+01 | 7.41220947e+01 -5.97696226e+01 4.04054932e+01 7 -5.65775135e+01 4.25664748e+01 4.17807292e+01 | -5.65775135e+01 4.25664748e+01 4.17807292e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TTT (Configuration in file "config-Hg-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)) = 29420.9775765 2^p V(r_1,...,r_N) = 29420.9775765 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 -2.29573893e+03 -2.32959479e+03 -4.92046415e+03 | -2.29573893e+03 -2.32959479e+03 -4.92046415e+03 1 6.71216913e+02 6.11246104e+02 -6.38554061e+02 | 6.71216913e+02 6.11246104e+02 -6.38554061e+02 2 1.32609939e+04 -6.13928826e+03 1.57829320e+03 | 1.32609939e+04 -6.13928826e+03 1.57829320e+03 3 -1.16364718e+04 7.85763695e+03 3.98072501e+03 | -1.16364718e+04 7.85763695e+03 3.98072501e+03 4 -2.29573893e+03 -2.32959479e+03 -4.92046415e+03 | -2.29573893e+03 -2.32959479e+03 -4.92046415e+03 5 6.71216913e+02 6.11246104e+02 -6.38554061e+02 | 6.71216913e+02 6.11246104e+02 -6.38554061e+02 6 1.32609939e+04 -6.13928826e+03 1.57829320e+03 | 1.32609939e+04 -6.13928826e+03 1.57829320e+03 7 -1.16364718e+04 7.85763695e+03 3.98072501e+03 | -1.16364718e+04 7.85763695e+03 3.98072501e+03 8 -2.29573893e+03 -2.32959479e+03 -4.92046415e+03 | -2.29573893e+03 -2.32959479e+03 -4.92046415e+03 9 6.71216913e+02 6.11246104e+02 -6.38554061e+02 | 6.71216913e+02 6.11246104e+02 -6.38554061e+02 10 1.32609939e+04 -6.13928826e+03 1.57829320e+03 | 1.32609939e+04 -6.13928826e+03 1.57829320e+03 11 -1.16364718e+04 7.85763695e+03 3.98072501e+03 | -1.16364718e+04 7.85763695e+03 3.98072501e+03 12 -2.29573893e+03 -2.32959479e+03 -4.92046415e+03 | -2.29573893e+03 -2.32959479e+03 -4.92046415e+03 13 6.71216913e+02 6.11246104e+02 -6.38554061e+02 | 6.71216913e+02 6.11246104e+02 -6.38554061e+02 14 1.32609939e+04 -6.13928826e+03 1.57829320e+03 | 1.32609939e+04 -6.13928826e+03 1.57829320e+03 15 -1.16364718e+04 7.85763695e+03 3.98072501e+03 | -1.16364718e+04 7.85763695e+03 3.98072501e+03 16 -2.29573893e+03 -2.32959479e+03 -4.92046415e+03 | -2.29573893e+03 -2.32959479e+03 -4.92046415e+03 17 6.71216913e+02 6.11246104e+02 -6.38554061e+02 | 6.71216913e+02 6.11246104e+02 -6.38554061e+02 18 1.32609939e+04 -6.13928826e+03 1.57829320e+03 | 1.32609939e+04 -6.13928826e+03 1.57829320e+03 19 -1.16364718e+04 7.85763695e+03 3.98072501e+03 | -1.16364718e+04 7.85763695e+03 3.98072501e+03 20 -2.29573893e+03 -2.32959479e+03 -4.92046415e+03 | -2.29573893e+03 -2.32959479e+03 -4.92046415e+03 21 6.71216913e+02 6.11246104e+02 -6.38554061e+02 | 6.71216913e+02 6.11246104e+02 -6.38554061e+02 22 1.32609939e+04 -6.13928826e+03 1.57829320e+03 | 1.32609939e+04 -6.13928826e+03 1.57829320e+03 23 -1.16364718e+04 7.85763695e+03 3.98072501e+03 | -1.16364718e+04 7.85763695e+03 3.98072501e+03 24 -2.29573893e+03 -2.32959479e+03 -4.92046415e+03 | -2.29573893e+03 -2.32959479e+03 -4.92046415e+03 25 6.71216913e+02 6.11246104e+02 -6.38554061e+02 | 6.71216913e+02 6.11246104e+02 -6.38554061e+02 26 1.32609939e+04 -6.13928826e+03 1.57829320e+03 | 1.32609939e+04 -6.13928826e+03 1.57829320e+03 27 -1.16364718e+04 7.85763695e+03 3.98072501e+03 | -1.16364718e+04 7.85763695e+03 3.98072501e+03 28 -2.29573893e+03 -2.32959479e+03 -4.92046415e+03 | -2.29573893e+03 -2.32959479e+03 -4.92046415e+03 29 6.71216913e+02 6.11246104e+02 -6.38554061e+02 | 6.71216913e+02 6.11246104e+02 -6.38554061e+02 30 1.32609939e+04 -6.13928826e+03 1.57829320e+03 | 1.32609939e+04 -6.13928826e+03 1.57829320e+03 31 -1.16364718e+04 7.85763695e+03 3.98072501e+03 | -1.16364718e+04 7.85763695e+03 3.98072501e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TTF (Configuration in file "config-Hg-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)) = 1004.04798374 2^p V(r_1,...,r_N) = 1004.04798374 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 -1.57328339e+02 -1.37554508e+02 -1.18387812e+02 | -1.57328339e+02 -1.37554508e+02 -1.18387812e+02 1 1.51735358e+02 1.75822542e+02 -1.29812329e+02 | 1.51735358e+02 1.75822542e+02 -1.29812329e+02 2 3.67115767e+01 -6.63266595e+01 1.46070744e+02 | 3.67115767e+01 -6.63266595e+01 1.46070744e+02 3 -3.11185957e+01 2.80586261e+01 1.02129397e+02 | -3.11185957e+01 2.80586261e+01 1.02129397e+02 4 -1.57328339e+02 -1.37554508e+02 -1.18387812e+02 | -1.57328339e+02 -1.37554508e+02 -1.18387812e+02 5 1.51735358e+02 1.75822542e+02 -1.29812329e+02 | 1.51735358e+02 1.75822542e+02 -1.29812329e+02 6 3.67115767e+01 -6.63266595e+01 1.46070744e+02 | 3.67115767e+01 -6.63266595e+01 1.46070744e+02 7 -3.11185957e+01 2.80586261e+01 1.02129397e+02 | -3.11185957e+01 2.80586261e+01 1.02129397e+02 8 -1.57328339e+02 -1.37554508e+02 -1.18387812e+02 | -1.57328339e+02 -1.37554508e+02 -1.18387812e+02 9 1.51735358e+02 1.75822542e+02 -1.29812329e+02 | 1.51735358e+02 1.75822542e+02 -1.29812329e+02 10 3.67115767e+01 -6.63266595e+01 1.46070744e+02 | 3.67115767e+01 -6.63266595e+01 1.46070744e+02 11 -3.11185957e+01 2.80586261e+01 1.02129397e+02 | -3.11185957e+01 2.80586261e+01 1.02129397e+02 12 -1.57328339e+02 -1.37554508e+02 -1.18387812e+02 | -1.57328339e+02 -1.37554508e+02 -1.18387812e+02 13 1.51735358e+02 1.75822542e+02 -1.29812329e+02 | 1.51735358e+02 1.75822542e+02 -1.29812329e+02 14 3.67115767e+01 -6.63266595e+01 1.46070744e+02 | 3.67115767e+01 -6.63266595e+01 1.46070744e+02 15 -3.11185957e+01 2.80586261e+01 1.02129397e+02 | -3.11185957e+01 2.80586261e+01 1.02129397e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TFT (Configuration in file "config-Hg-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)) = 801.261803438 2^p V(r_1,...,r_N) = 801.261803438 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 -6.18343344e+01 -8.72508071e+01 -5.13338640e+01 | -6.18343344e+01 -8.72508071e+01 -5.13338640e+01 1 6.72730618e+01 9.03768948e+01 -3.21490580e+01 | 6.72730618e+01 9.03768948e+01 -3.21490580e+01 2 7.72327798e+01 -1.08300326e+02 4.43664324e+01 | 7.72327798e+01 -1.08300326e+02 4.43664324e+01 3 -8.26715071e+01 1.05174238e+02 3.91164896e+01 | -8.26715071e+01 1.05174238e+02 3.91164896e+01 4 -6.18343344e+01 -8.72508071e+01 -5.13338640e+01 | -6.18343344e+01 -8.72508071e+01 -5.13338640e+01 5 6.72730618e+01 9.03768948e+01 -3.21490580e+01 | 6.72730618e+01 9.03768948e+01 -3.21490580e+01 6 7.72327798e+01 -1.08300326e+02 4.43664324e+01 | 7.72327798e+01 -1.08300326e+02 4.43664324e+01 7 -8.26715071e+01 1.05174238e+02 3.91164896e+01 | -8.26715071e+01 1.05174238e+02 3.91164896e+01 8 -6.18343344e+01 -8.72508071e+01 -5.13338640e+01 | -6.18343344e+01 -8.72508071e+01 -5.13338640e+01 9 6.72730618e+01 9.03768948e+01 -3.21490580e+01 | 6.72730618e+01 9.03768948e+01 -3.21490580e+01 10 7.72327798e+01 -1.08300326e+02 4.43664324e+01 | 7.72327798e+01 -1.08300326e+02 4.43664324e+01 11 -8.26715071e+01 1.05174238e+02 3.91164896e+01 | -8.26715071e+01 1.05174238e+02 3.91164896e+01 12 -6.18343344e+01 -8.72508071e+01 -5.13338640e+01 | -6.18343344e+01 -8.72508071e+01 -5.13338640e+01 13 6.72730618e+01 9.03768948e+01 -3.21490580e+01 | 6.72730618e+01 9.03768948e+01 -3.21490580e+01 14 7.72327798e+01 -1.08300326e+02 4.43664324e+01 | 7.72327798e+01 -1.08300326e+02 4.43664324e+01 15 -8.26715071e+01 1.05174238e+02 3.91164896e+01 | -8.26715071e+01 1.05174238e+02 3.91164896e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TFF (Configuration in file "config-Hg-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)) = 278.569703338 2^p V(r_1,...,r_N) = 278.569703338 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.19298750e+01 -9.47262880e+01 -6.55363927e+01 | -3.19298750e+01 -9.47262880e+01 -6.55363927e+01 1 4.99067069e+01 9.53170544e+01 -9.71379931e+01 | 4.99067069e+01 9.53170544e+01 -9.71379931e+01 2 5.39169276e+00 -7.74712329e+01 8.09674039e+01 | 5.39169276e+00 -7.74712329e+01 8.09674039e+01 3 -2.33685247e+01 7.68804665e+01 8.17069819e+01 | -2.33685247e+01 7.68804665e+01 8.17069819e+01 4 -3.19298750e+01 -9.47262880e+01 -6.55363927e+01 | -3.19298750e+01 -9.47262880e+01 -6.55363927e+01 5 4.99067069e+01 9.53170544e+01 -9.71379931e+01 | 4.99067069e+01 9.53170544e+01 -9.71379931e+01 6 5.39169276e+00 -7.74712329e+01 8.09674039e+01 | 5.39169276e+00 -7.74712329e+01 8.09674039e+01 7 -2.33685247e+01 7.68804665e+01 8.17069819e+01 | -2.33685247e+01 7.68804665e+01 8.17069819e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FTT (Configuration in file "config-Hg-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)) = 631.015749156 2^p V(r_1,...,r_N) = 631.015749156 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 -8.10923159e+01 -4.90251797e+01 -4.21417792e+01 | -8.10923159e+01 -4.90251797e+01 -4.21417792e+01 1 6.65935281e+01 7.48232522e+00 -2.92473810e+01 | 6.65935281e+01 7.48232522e+00 -2.92473810e+01 2 7.28684661e+01 -1.79317177e+01 2.58737667e+01 | 7.28684661e+01 -1.79317177e+01 2.58737667e+01 3 -5.83696783e+01 5.94745721e+01 4.55153936e+01 | -5.83696783e+01 5.94745721e+01 4.55153936e+01 4 -8.10923159e+01 -4.90251797e+01 -4.21417792e+01 | -8.10923159e+01 -4.90251797e+01 -4.21417792e+01 5 6.65935281e+01 7.48232522e+00 -2.92473810e+01 | 6.65935281e+01 7.48232522e+00 -2.92473810e+01 6 7.28684661e+01 -1.79317177e+01 2.58737667e+01 | 7.28684661e+01 -1.79317177e+01 2.58737667e+01 7 -5.83696783e+01 5.94745721e+01 4.55153936e+01 | -5.83696783e+01 5.94745721e+01 4.55153936e+01 8 -8.10923159e+01 -4.90251797e+01 -4.21417792e+01 | -8.10923159e+01 -4.90251797e+01 -4.21417792e+01 9 6.65935281e+01 7.48232522e+00 -2.92473810e+01 | 6.65935281e+01 7.48232522e+00 -2.92473810e+01 10 7.28684661e+01 -1.79317177e+01 2.58737667e+01 | 7.28684661e+01 -1.79317177e+01 2.58737667e+01 11 -5.83696783e+01 5.94745721e+01 4.55153936e+01 | -5.83696783e+01 5.94745721e+01 4.55153936e+01 12 -8.10923159e+01 -4.90251797e+01 -4.21417792e+01 | -8.10923159e+01 -4.90251797e+01 -4.21417792e+01 13 6.65935281e+01 7.48232522e+00 -2.92473810e+01 | 6.65935281e+01 7.48232522e+00 -2.92473810e+01 14 7.28684661e+01 -1.79317177e+01 2.58737667e+01 | 7.28684661e+01 -1.79317177e+01 2.58737667e+01 15 -5.83696783e+01 5.94745721e+01 4.55153936e+01 | -5.83696783e+01 5.94745721e+01 4.55153936e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FTF (Configuration in file "config-Hg-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)) = 208.836564839 2^p V(r_1,...,r_N) = 208.836564839 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 -6.76055534e+01 -1.69827124e+01 -5.61698459e+01 | -6.76055534e+01 -1.69827124e+01 -5.61698459e+01 1 6.39977577e+01 8.52954917e+00 -5.26467139e+01 | 6.39977577e+01 8.52954917e+00 -5.26467139e+01 2 7.62287964e+01 3.25837850e+01 5.52546791e+01 | 7.62287964e+01 3.25837850e+01 5.52546791e+01 3 -7.26210007e+01 -2.41306218e+01 5.35618807e+01 | -7.26210007e+01 -2.41306218e+01 5.35618807e+01 4 -6.76055534e+01 -1.69827124e+01 -5.61698459e+01 | -6.76055534e+01 -1.69827124e+01 -5.61698459e+01 5 6.39977577e+01 8.52954917e+00 -5.26467139e+01 | 6.39977577e+01 8.52954917e+00 -5.26467139e+01 6 7.62287964e+01 3.25837850e+01 5.52546791e+01 | 7.62287964e+01 3.25837850e+01 5.52546791e+01 7 -7.26210007e+01 -2.41306218e+01 5.35618807e+01 | -7.26210007e+01 -2.41306218e+01 5.35618807e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FFT (Configuration in file "config-Hg-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)) = 238.081398051 2^p V(r_1,...,r_N) = 238.081398051 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 -8.66713486e+01 -5.52903176e+01 -3.08891242e+01 | -8.66713486e+01 -5.52903176e+01 -3.08891242e+01 1 6.35300020e+01 6.28390532e+01 -1.25110868e+01 | 6.35300020e+01 6.28390532e+01 -1.25110868e+01 2 8.03461233e+01 -6.70424580e+01 3.54492703e+01 | 8.03461233e+01 -6.70424580e+01 3.54492703e+01 3 -5.72047767e+01 5.94937224e+01 7.95094066e+00 | -5.72047767e+01 5.94937224e+01 7.95094066e+00 4 -8.66713486e+01 -5.52903176e+01 -3.08891242e+01 | -8.66713486e+01 -5.52903176e+01 -3.08891242e+01 5 6.35300020e+01 6.28390532e+01 -1.25110868e+01 | 6.35300020e+01 6.28390532e+01 -1.25110868e+01 6 8.03461233e+01 -6.70424580e+01 3.54492703e+01 | 8.03461233e+01 -6.70424580e+01 3.54492703e+01 7 -5.72047767e+01 5.94937224e+01 7.95094066e+00 | -5.72047767e+01 5.94937224e+01 7.95094066e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TTT (Configuration in file "config-S-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)) = 21654.4028139 2^p V(r_1,...,r_N) = 21654.4028139 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 -1.07892426e+03 -1.06029958e+03 -1.37685400e+03 | -1.07892426e+03 -1.06029958e+03 -1.37685400e+03 1 3.83917948e+03 1.07333781e+03 -3.33478023e+03 | 3.83917948e+03 1.07333781e+03 -3.33478023e+03 2 4.69859032e+02 -2.98466012e+03 3.13856818e+03 | 4.69859032e+02 -2.98466012e+03 3.13856818e+03 3 -3.23011425e+03 2.97162189e+03 1.57306604e+03 | -3.23011425e+03 2.97162189e+03 1.57306604e+03 4 -1.07892426e+03 -1.06029958e+03 -1.37685400e+03 | -1.07892426e+03 -1.06029958e+03 -1.37685400e+03 5 3.83917948e+03 1.07333781e+03 -3.33478023e+03 | 3.83917948e+03 1.07333781e+03 -3.33478023e+03 6 4.69859032e+02 -2.98466012e+03 3.13856818e+03 | 4.69859032e+02 -2.98466012e+03 3.13856818e+03 7 -3.23011425e+03 2.97162189e+03 1.57306604e+03 | -3.23011425e+03 2.97162189e+03 1.57306604e+03 8 -1.07892426e+03 -1.06029958e+03 -1.37685400e+03 | -1.07892426e+03 -1.06029958e+03 -1.37685400e+03 9 3.83917948e+03 1.07333781e+03 -3.33478023e+03 | 3.83917948e+03 1.07333781e+03 -3.33478023e+03 10 4.69859032e+02 -2.98466012e+03 3.13856818e+03 | 4.69859032e+02 -2.98466012e+03 3.13856818e+03 11 -3.23011425e+03 2.97162189e+03 1.57306604e+03 | -3.23011425e+03 2.97162189e+03 1.57306604e+03 12 -1.07892426e+03 -1.06029958e+03 -1.37685400e+03 | -1.07892426e+03 -1.06029958e+03 -1.37685400e+03 13 3.83917948e+03 1.07333781e+03 -3.33478023e+03 | 3.83917948e+03 1.07333781e+03 -3.33478023e+03 14 4.69859032e+02 -2.98466012e+03 3.13856818e+03 | 4.69859032e+02 -2.98466012e+03 3.13856818e+03 15 -3.23011425e+03 2.97162189e+03 1.57306604e+03 | -3.23011425e+03 2.97162189e+03 1.57306604e+03 16 -1.07892426e+03 -1.06029958e+03 -1.37685400e+03 | -1.07892426e+03 -1.06029958e+03 -1.37685400e+03 17 3.83917948e+03 1.07333781e+03 -3.33478023e+03 | 3.83917948e+03 1.07333781e+03 -3.33478023e+03 18 4.69859032e+02 -2.98466012e+03 3.13856818e+03 | 4.69859032e+02 -2.98466012e+03 3.13856818e+03 19 -3.23011425e+03 2.97162189e+03 1.57306604e+03 | -3.23011425e+03 2.97162189e+03 1.57306604e+03 20 -1.07892426e+03 -1.06029958e+03 -1.37685400e+03 | -1.07892426e+03 -1.06029958e+03 -1.37685400e+03 21 3.83917948e+03 1.07333781e+03 -3.33478023e+03 | 3.83917948e+03 1.07333781e+03 -3.33478023e+03 22 4.69859032e+02 -2.98466012e+03 3.13856818e+03 | 4.69859032e+02 -2.98466012e+03 3.13856818e+03 23 -3.23011425e+03 2.97162189e+03 1.57306604e+03 | -3.23011425e+03 2.97162189e+03 1.57306604e+03 24 -1.07892426e+03 -1.06029958e+03 -1.37685400e+03 | -1.07892426e+03 -1.06029958e+03 -1.37685400e+03 25 3.83917948e+03 1.07333781e+03 -3.33478023e+03 | 3.83917948e+03 1.07333781e+03 -3.33478023e+03 26 4.69859032e+02 -2.98466012e+03 3.13856818e+03 | 4.69859032e+02 -2.98466012e+03 3.13856818e+03 27 -3.23011425e+03 2.97162189e+03 1.57306604e+03 | -3.23011425e+03 2.97162189e+03 1.57306604e+03 28 -1.07892426e+03 -1.06029958e+03 -1.37685400e+03 | -1.07892426e+03 -1.06029958e+03 -1.37685400e+03 29 3.83917948e+03 1.07333781e+03 -3.33478023e+03 | 3.83917948e+03 1.07333781e+03 -3.33478023e+03 30 4.69859032e+02 -2.98466012e+03 3.13856818e+03 | 4.69859032e+02 -2.98466012e+03 3.13856818e+03 31 -3.23011425e+03 2.97162189e+03 1.57306604e+03 | -3.23011425e+03 2.97162189e+03 1.57306604e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TTF (Configuration in file "config-S-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)) = 1418.58736539 2^p V(r_1,...,r_N) = 1418.58736539 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.03374340e+01 -4.49729562e+01 -1.63692698e+02 | -3.03374340e+01 -4.49729562e+01 -1.63692698e+02 1 2.59133149e+00 3.39115825e+01 -1.45748880e+02 | 2.59133149e+00 3.39115825e+01 -1.45748880e+02 2 1.13656144e+01 -2.23316312e+01 1.57432713e+02 | 1.13656144e+01 -2.23316312e+01 1.57432713e+02 3 1.63804880e+01 3.33930050e+01 1.52008866e+02 | 1.63804880e+01 3.33930050e+01 1.52008866e+02 4 -3.03374340e+01 -4.49729562e+01 -1.63692698e+02 | -3.03374340e+01 -4.49729562e+01 -1.63692698e+02 5 2.59133149e+00 3.39115825e+01 -1.45748880e+02 | 2.59133149e+00 3.39115825e+01 -1.45748880e+02 6 1.13656144e+01 -2.23316312e+01 1.57432713e+02 | 1.13656144e+01 -2.23316312e+01 1.57432713e+02 7 1.63804880e+01 3.33930050e+01 1.52008866e+02 | 1.63804880e+01 3.33930050e+01 1.52008866e+02 8 -3.03374340e+01 -4.49729562e+01 -1.63692698e+02 | -3.03374340e+01 -4.49729562e+01 -1.63692698e+02 9 2.59133149e+00 3.39115825e+01 -1.45748880e+02 | 2.59133149e+00 3.39115825e+01 -1.45748880e+02 10 1.13656144e+01 -2.23316312e+01 1.57432713e+02 | 1.13656144e+01 -2.23316312e+01 1.57432713e+02 11 1.63804880e+01 3.33930050e+01 1.52008866e+02 | 1.63804880e+01 3.33930050e+01 1.52008866e+02 12 -3.03374340e+01 -4.49729562e+01 -1.63692698e+02 | -3.03374340e+01 -4.49729562e+01 -1.63692698e+02 13 2.59133149e+00 3.39115825e+01 -1.45748880e+02 | 2.59133149e+00 3.39115825e+01 -1.45748880e+02 14 1.13656144e+01 -2.23316312e+01 1.57432713e+02 | 1.13656144e+01 -2.23316312e+01 1.57432713e+02 15 1.63804880e+01 3.33930050e+01 1.52008866e+02 | 1.63804880e+01 3.33930050e+01 1.52008866e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TFT (Configuration in file "config-S-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)) = 1675.64112896 2^p V(r_1,...,r_N) = 1675.64112896 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 5.98479630e-01 -1.75392440e+02 6.34069380e+01 | 5.98479630e-01 -1.75392440e+02 6.34069380e+01 1 -4.93411374e+00 1.71488288e+02 -4.60446779e+01 | -4.93411374e+00 1.71488288e+02 -4.60446779e+01 2 3.87135943e+01 -1.84437696e+02 -3.67548342e+01 | 3.87135943e+01 -1.84437696e+02 -3.67548342e+01 3 -3.43779602e+01 1.88341849e+02 1.93925741e+01 | -3.43779602e+01 1.88341849e+02 1.93925741e+01 4 5.98479630e-01 -1.75392440e+02 6.34069380e+01 | 5.98479630e-01 -1.75392440e+02 6.34069380e+01 5 -4.93411374e+00 1.71488288e+02 -4.60446779e+01 | -4.93411374e+00 1.71488288e+02 -4.60446779e+01 6 3.87135943e+01 -1.84437696e+02 -3.67548342e+01 | 3.87135943e+01 -1.84437696e+02 -3.67548342e+01 7 -3.43779602e+01 1.88341849e+02 1.93925741e+01 | -3.43779602e+01 1.88341849e+02 1.93925741e+01 8 5.98479630e-01 -1.75392440e+02 6.34069380e+01 | 5.98479630e-01 -1.75392440e+02 6.34069380e+01 9 -4.93411374e+00 1.71488288e+02 -4.60446779e+01 | -4.93411374e+00 1.71488288e+02 -4.60446779e+01 10 3.87135943e+01 -1.84437696e+02 -3.67548342e+01 | 3.87135943e+01 -1.84437696e+02 -3.67548342e+01 11 -3.43779602e+01 1.88341849e+02 1.93925741e+01 | -3.43779602e+01 1.88341849e+02 1.93925741e+01 12 5.98479630e-01 -1.75392440e+02 6.34069380e+01 | 5.98479630e-01 -1.75392440e+02 6.34069380e+01 13 -4.93411374e+00 1.71488288e+02 -4.60446779e+01 | -4.93411374e+00 1.71488288e+02 -4.60446779e+01 14 3.87135943e+01 -1.84437696e+02 -3.67548342e+01 | 3.87135943e+01 -1.84437696e+02 -3.67548342e+01 15 -3.43779602e+01 1.88341849e+02 1.93925741e+01 | -3.43779602e+01 1.88341849e+02 1.93925741e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TFF (Configuration in file "config-S-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)) = 397.887288727 2^p V(r_1,...,r_N) = 397.887288727 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.42444566e+01 -1.06444427e+02 -1.05766193e+02 | -3.42444566e+01 -1.06444427e+02 -1.05766193e+02 1 6.27044033e+01 1.12577708e+02 -1.30432571e+02 | 6.27044033e+01 1.12577708e+02 -1.30432571e+02 2 3.46231753e+01 -1.09770031e+02 9.95065293e+01 | 3.46231753e+01 -1.09770031e+02 9.95065293e+01 3 -6.30831219e+01 1.03636750e+02 1.36692234e+02 | -6.30831219e+01 1.03636750e+02 1.36692234e+02 4 -3.42444566e+01 -1.06444427e+02 -1.05766193e+02 | -3.42444566e+01 -1.06444427e+02 -1.05766193e+02 5 6.27044033e+01 1.12577708e+02 -1.30432571e+02 | 6.27044033e+01 1.12577708e+02 -1.30432571e+02 6 3.46231753e+01 -1.09770031e+02 9.95065293e+01 | 3.46231753e+01 -1.09770031e+02 9.95065293e+01 7 -6.30831219e+01 1.03636750e+02 1.36692234e+02 | -6.30831219e+01 1.03636750e+02 1.36692234e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FTT (Configuration in file "config-S-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)) = 1202.78979812 2^p V(r_1,...,r_N) = 1202.78979812 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 -1.24571125e+02 4.54932233e+00 -7.26141244e+00 | -1.24571125e+02 4.54932233e+00 -7.26141244e+00 1 1.23525073e+02 6.62363547e+00 4.86390473e+01 | 1.23525073e+02 6.62363547e+00 4.86390473e+01 2 1.27901158e+02 -3.37999184e+00 -2.96917602e+01 | 1.27901158e+02 -3.37999184e+00 -2.96917602e+01 3 -1.26855107e+02 -7.79296597e+00 -1.16858746e+01 | -1.26855107e+02 -7.79296597e+00 -1.16858746e+01 4 -1.24571125e+02 4.54932233e+00 -7.26141244e+00 | -1.24571125e+02 4.54932233e+00 -7.26141244e+00 5 1.23525073e+02 6.62363547e+00 4.86390473e+01 | 1.23525073e+02 6.62363547e+00 4.86390473e+01 6 1.27901158e+02 -3.37999184e+00 -2.96917602e+01 | 1.27901158e+02 -3.37999184e+00 -2.96917602e+01 7 -1.26855107e+02 -7.79296597e+00 -1.16858746e+01 | -1.26855107e+02 -7.79296597e+00 -1.16858746e+01 8 -1.24571125e+02 4.54932233e+00 -7.26141244e+00 | -1.24571125e+02 4.54932233e+00 -7.26141244e+00 9 1.23525073e+02 6.62363547e+00 4.86390473e+01 | 1.23525073e+02 6.62363547e+00 4.86390473e+01 10 1.27901158e+02 -3.37999184e+00 -2.96917602e+01 | 1.27901158e+02 -3.37999184e+00 -2.96917602e+01 11 -1.26855107e+02 -7.79296597e+00 -1.16858746e+01 | -1.26855107e+02 -7.79296597e+00 -1.16858746e+01 12 -1.24571125e+02 4.54932233e+00 -7.26141244e+00 | -1.24571125e+02 4.54932233e+00 -7.26141244e+00 13 1.23525073e+02 6.62363547e+00 4.86390473e+01 | 1.23525073e+02 6.62363547e+00 4.86390473e+01 14 1.27901158e+02 -3.37999184e+00 -2.96917602e+01 | 1.27901158e+02 -3.37999184e+00 -2.96917602e+01 15 -1.26855107e+02 -7.79296597e+00 -1.16858746e+01 | -1.26855107e+02 -7.79296597e+00 -1.16858746e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FTF (Configuration in file "config-S-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)) = 629.165118591 2^p V(r_1,...,r_N) = 629.165118591 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 -1.62014017e+02 6.89611107e+01 -1.30703577e+02 | -1.62014017e+02 6.89611107e+01 -1.30703577e+02 1 1.60762036e+02 -1.98872096e+01 -1.67690428e+02 | 1.60762036e+02 -1.98872096e+01 -1.67690428e+02 2 2.33712487e+02 -1.22741209e+02 1.44448269e+02 | 2.33712487e+02 -1.22741209e+02 1.44448269e+02 3 -2.32460505e+02 7.36673079e+01 1.53945736e+02 | -2.32460505e+02 7.36673079e+01 1.53945736e+02 4 -1.62014017e+02 6.89611107e+01 -1.30703577e+02 | -1.62014017e+02 6.89611107e+01 -1.30703577e+02 5 1.60762036e+02 -1.98872096e+01 -1.67690428e+02 | 1.60762036e+02 -1.98872096e+01 -1.67690428e+02 6 2.33712487e+02 -1.22741209e+02 1.44448269e+02 | 2.33712487e+02 -1.22741209e+02 1.44448269e+02 7 -2.32460505e+02 7.36673079e+01 1.53945736e+02 | -2.32460505e+02 7.36673079e+01 1.53945736e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FFT (Configuration in file "config-S-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)) = 238.565192967 2^p V(r_1,...,r_N) = 238.565192967 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 -7.33149839e+01 -6.09117769e+01 2.73124133e+00 | -7.33149839e+01 -6.09117769e+01 2.73124133e+00 1 7.42200788e+01 8.27304480e+01 -2.69202309e+01 | 7.42200788e+01 8.27304480e+01 -2.69202309e+01 2 5.37576035e+01 -9.50913644e+01 2.58690843e+01 | 5.37576035e+01 -9.50913644e+01 2.58690843e+01 3 -5.46626985e+01 7.32726933e+01 -1.68009468e+00 | -5.46626985e+01 7.32726933e+01 -1.68009468e+00 4 -7.33149839e+01 -6.09117769e+01 2.73124133e+00 | -7.33149839e+01 -6.09117769e+01 2.73124133e+00 5 7.42200788e+01 8.27304480e+01 -2.69202309e+01 | 7.42200788e+01 8.27304480e+01 -2.69202309e+01 6 5.37576035e+01 -9.50913644e+01 2.58690843e+01 | 5.37576035e+01 -9.50913644e+01 2.58690843e+01 7 -5.46626985e+01 7.32726933e+01 -1.68009468e+00 | -5.46626985e+01 7.32726933e+01 -1.68009468e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TTT (Configuration in file "config-Se-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)) = 32193.8195866 2^p V(r_1,...,r_N) = 32193.8195866 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 -1.12918904e+03 -8.87567278e+02 -1.25805298e+03 | -1.12918904e+03 -8.87567278e+02 -1.25805298e+03 1 1.09892138e+04 3.99884827e+03 -5.80357494e+03 | 1.09892138e+04 3.99884827e+03 -5.80357494e+03 2 1.84154751e+03 -3.93912854e+03 1.65897578e+03 | 1.84154751e+03 -3.93912854e+03 1.65897578e+03 3 -1.17015723e+04 8.27847552e+02 5.40265214e+03 | -1.17015723e+04 8.27847552e+02 5.40265214e+03 4 -1.12918904e+03 -8.87567278e+02 -1.25805298e+03 | -1.12918904e+03 -8.87567278e+02 -1.25805298e+03 5 1.09892138e+04 3.99884827e+03 -5.80357494e+03 | 1.09892138e+04 3.99884827e+03 -5.80357494e+03 6 1.84154751e+03 -3.93912854e+03 1.65897578e+03 | 1.84154751e+03 -3.93912854e+03 1.65897578e+03 7 -1.17015723e+04 8.27847552e+02 5.40265214e+03 | -1.17015723e+04 8.27847552e+02 5.40265214e+03 8 -1.12918904e+03 -8.87567278e+02 -1.25805298e+03 | -1.12918904e+03 -8.87567278e+02 -1.25805298e+03 9 1.09892138e+04 3.99884827e+03 -5.80357494e+03 | 1.09892138e+04 3.99884827e+03 -5.80357494e+03 10 1.84154751e+03 -3.93912854e+03 1.65897578e+03 | 1.84154751e+03 -3.93912854e+03 1.65897578e+03 11 -1.17015723e+04 8.27847552e+02 5.40265214e+03 | -1.17015723e+04 8.27847552e+02 5.40265214e+03 12 -1.12918904e+03 -8.87567278e+02 -1.25805298e+03 | -1.12918904e+03 -8.87567278e+02 -1.25805298e+03 13 1.09892138e+04 3.99884827e+03 -5.80357494e+03 | 1.09892138e+04 3.99884827e+03 -5.80357494e+03 14 1.84154751e+03 -3.93912854e+03 1.65897578e+03 | 1.84154751e+03 -3.93912854e+03 1.65897578e+03 15 -1.17015723e+04 8.27847552e+02 5.40265214e+03 | -1.17015723e+04 8.27847552e+02 5.40265214e+03 16 -1.12918904e+03 -8.87567278e+02 -1.25805298e+03 | -1.12918904e+03 -8.87567278e+02 -1.25805298e+03 17 1.09892138e+04 3.99884827e+03 -5.80357494e+03 | 1.09892138e+04 3.99884827e+03 -5.80357494e+03 18 1.84154751e+03 -3.93912854e+03 1.65897578e+03 | 1.84154751e+03 -3.93912854e+03 1.65897578e+03 19 -1.17015723e+04 8.27847552e+02 5.40265214e+03 | -1.17015723e+04 8.27847552e+02 5.40265214e+03 20 -1.12918904e+03 -8.87567278e+02 -1.25805298e+03 | -1.12918904e+03 -8.87567278e+02 -1.25805298e+03 21 1.09892138e+04 3.99884827e+03 -5.80357494e+03 | 1.09892138e+04 3.99884827e+03 -5.80357494e+03 22 1.84154751e+03 -3.93912854e+03 1.65897578e+03 | 1.84154751e+03 -3.93912854e+03 1.65897578e+03 23 -1.17015723e+04 8.27847552e+02 5.40265214e+03 | -1.17015723e+04 8.27847552e+02 5.40265214e+03 24 -1.12918904e+03 -8.87567278e+02 -1.25805298e+03 | -1.12918904e+03 -8.87567278e+02 -1.25805298e+03 25 1.09892138e+04 3.99884827e+03 -5.80357494e+03 | 1.09892138e+04 3.99884827e+03 -5.80357494e+03 26 1.84154751e+03 -3.93912854e+03 1.65897578e+03 | 1.84154751e+03 -3.93912854e+03 1.65897578e+03 27 -1.17015723e+04 8.27847552e+02 5.40265214e+03 | -1.17015723e+04 8.27847552e+02 5.40265214e+03 28 -1.12918904e+03 -8.87567278e+02 -1.25805298e+03 | -1.12918904e+03 -8.87567278e+02 -1.25805298e+03 29 1.09892138e+04 3.99884827e+03 -5.80357494e+03 | 1.09892138e+04 3.99884827e+03 -5.80357494e+03 30 1.84154751e+03 -3.93912854e+03 1.65897578e+03 | 1.84154751e+03 -3.93912854e+03 1.65897578e+03 31 -1.17015723e+04 8.27847552e+02 5.40265214e+03 | -1.17015723e+04 8.27847552e+02 5.40265214e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TTF (Configuration in file "config-Se-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)) = 1773.969523 2^p V(r_1,...,r_N) = 1773.969523 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.97645908e+01 8.89790655e+00 -1.96058481e+02 | -3.97645908e+01 8.89790655e+00 -1.96058481e+02 1 1.22574635e+02 -3.88870134e+01 -2.47285729e+02 | 1.22574635e+02 -3.88870134e+01 -2.47285729e+02 2 4.11840063e+01 4.40852172e+01 1.95751695e+02 | 4.11840063e+01 4.40852172e+01 1.95751695e+02 3 -1.23994051e+02 -1.40961104e+01 2.47592514e+02 | -1.23994051e+02 -1.40961104e+01 2.47592514e+02 4 -3.97645908e+01 8.89790655e+00 -1.96058481e+02 | -3.97645908e+01 8.89790655e+00 -1.96058481e+02 5 1.22574635e+02 -3.88870134e+01 -2.47285729e+02 | 1.22574635e+02 -3.88870134e+01 -2.47285729e+02 6 4.11840063e+01 4.40852172e+01 1.95751695e+02 | 4.11840063e+01 4.40852172e+01 1.95751695e+02 7 -1.23994051e+02 -1.40961104e+01 2.47592514e+02 | -1.23994051e+02 -1.40961104e+01 2.47592514e+02 8 -3.97645908e+01 8.89790655e+00 -1.96058481e+02 | -3.97645908e+01 8.89790655e+00 -1.96058481e+02 9 1.22574635e+02 -3.88870134e+01 -2.47285729e+02 | 1.22574635e+02 -3.88870134e+01 -2.47285729e+02 10 4.11840063e+01 4.40852172e+01 1.95751695e+02 | 4.11840063e+01 4.40852172e+01 1.95751695e+02 11 -1.23994051e+02 -1.40961104e+01 2.47592514e+02 | -1.23994051e+02 -1.40961104e+01 2.47592514e+02 12 -3.97645908e+01 8.89790655e+00 -1.96058481e+02 | -3.97645908e+01 8.89790655e+00 -1.96058481e+02 13 1.22574635e+02 -3.88870134e+01 -2.47285729e+02 | 1.22574635e+02 -3.88870134e+01 -2.47285729e+02 14 4.11840063e+01 4.40852172e+01 1.95751695e+02 | 4.11840063e+01 4.40852172e+01 1.95751695e+02 15 -1.23994051e+02 -1.40961104e+01 2.47592514e+02 | -1.23994051e+02 -1.40961104e+01 2.47592514e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TFT (Configuration in file "config-Se-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)) = 1691.5443943 2^p V(r_1,...,r_N) = 1691.5443943 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 -1.06876834e+02 -2.03171630e+02 -8.88180241e+01 | -1.06876834e+02 -2.03171630e+02 -8.88180241e+01 1 4.54283456e+01 1.95240809e+02 -5.78117209e+00 | 4.54283456e+01 1.95240809e+02 -5.78117209e+00 2 1.25433041e+02 -1.79811593e+02 9.73042963e+01 | 1.25433041e+02 -1.79811593e+02 9.73042963e+01 3 -6.39845527e+01 1.87742414e+02 -2.70510013e+00 | -6.39845527e+01 1.87742414e+02 -2.70510013e+00 4 -1.06876834e+02 -2.03171630e+02 -8.88180241e+01 | -1.06876834e+02 -2.03171630e+02 -8.88180241e+01 5 4.54283456e+01 1.95240809e+02 -5.78117209e+00 | 4.54283456e+01 1.95240809e+02 -5.78117209e+00 6 1.25433041e+02 -1.79811593e+02 9.73042963e+01 | 1.25433041e+02 -1.79811593e+02 9.73042963e+01 7 -6.39845527e+01 1.87742414e+02 -2.70510013e+00 | -6.39845527e+01 1.87742414e+02 -2.70510013e+00 8 -1.06876834e+02 -2.03171630e+02 -8.88180241e+01 | -1.06876834e+02 -2.03171630e+02 -8.88180241e+01 9 4.54283456e+01 1.95240809e+02 -5.78117209e+00 | 4.54283456e+01 1.95240809e+02 -5.78117209e+00 10 1.25433041e+02 -1.79811593e+02 9.73042963e+01 | 1.25433041e+02 -1.79811593e+02 9.73042963e+01 11 -6.39845527e+01 1.87742414e+02 -2.70510013e+00 | -6.39845527e+01 1.87742414e+02 -2.70510013e+00 12 -1.06876834e+02 -2.03171630e+02 -8.88180241e+01 | -1.06876834e+02 -2.03171630e+02 -8.88180241e+01 13 4.54283456e+01 1.95240809e+02 -5.78117209e+00 | 4.54283456e+01 1.95240809e+02 -5.78117209e+00 14 1.25433041e+02 -1.79811593e+02 9.73042963e+01 | 1.25433041e+02 -1.79811593e+02 9.73042963e+01 15 -6.39845527e+01 1.87742414e+02 -2.70510013e+00 | -6.39845527e+01 1.87742414e+02 -2.70510013e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TFF (Configuration in file "config-Se-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)) = 705.933824083 2^p V(r_1,...,r_N) = 705.933824083 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 -5.20956636e+01 -1.61105926e+02 -2.03025196e+02 | -5.20956636e+01 -1.61105926e+02 -2.03025196e+02 1 1.21936863e+01 2.50613198e+02 -1.68616831e+02 | 1.21936863e+01 2.50613198e+02 -1.68616831e+02 2 7.00125604e+01 -2.42374550e+02 1.71528435e+02 | 7.00125604e+01 -2.42374550e+02 1.71528435e+02 3 -3.01105831e+01 1.52867278e+02 2.00113591e+02 | -3.01105831e+01 1.52867278e+02 2.00113591e+02 4 -5.20956636e+01 -1.61105926e+02 -2.03025196e+02 | -5.20956636e+01 -1.61105926e+02 -2.03025196e+02 5 1.21936863e+01 2.50613198e+02 -1.68616831e+02 | 1.21936863e+01 2.50613198e+02 -1.68616831e+02 6 7.00125604e+01 -2.42374550e+02 1.71528435e+02 | 7.00125604e+01 -2.42374550e+02 1.71528435e+02 7 -3.01105831e+01 1.52867278e+02 2.00113591e+02 | -3.01105831e+01 1.52867278e+02 2.00113591e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FTT (Configuration in file "config-Se-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)) = 2064.75724183 2^p V(r_1,...,r_N) = 2064.75724183 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 -2.77954675e+02 3.39058918e+01 -1.35748715e+02 | -2.77954675e+02 3.39058918e+01 -1.35748715e+02 1 2.55458449e+02 2.26889562e+01 -1.02498306e+02 | 2.55458449e+02 2.26889562e+01 -1.02498306e+02 2 2.70946692e+02 5.55477123e+01 1.35355131e+02 | 2.70946692e+02 5.55477123e+01 1.35355131e+02 3 -2.48450466e+02 -1.12142560e+02 1.02891889e+02 | -2.48450466e+02 -1.12142560e+02 1.02891889e+02 4 -2.77954675e+02 3.39058918e+01 -1.35748715e+02 | -2.77954675e+02 3.39058918e+01 -1.35748715e+02 5 2.55458449e+02 2.26889562e+01 -1.02498306e+02 | 2.55458449e+02 2.26889562e+01 -1.02498306e+02 6 2.70946692e+02 5.55477123e+01 1.35355131e+02 | 2.70946692e+02 5.55477123e+01 1.35355131e+02 7 -2.48450466e+02 -1.12142560e+02 1.02891889e+02 | -2.48450466e+02 -1.12142560e+02 1.02891889e+02 8 -2.77954675e+02 3.39058918e+01 -1.35748715e+02 | -2.77954675e+02 3.39058918e+01 -1.35748715e+02 9 2.55458449e+02 2.26889562e+01 -1.02498306e+02 | 2.55458449e+02 2.26889562e+01 -1.02498306e+02 10 2.70946692e+02 5.55477123e+01 1.35355131e+02 | 2.70946692e+02 5.55477123e+01 1.35355131e+02 11 -2.48450466e+02 -1.12142560e+02 1.02891889e+02 | -2.48450466e+02 -1.12142560e+02 1.02891889e+02 12 -2.77954675e+02 3.39058918e+01 -1.35748715e+02 | -2.77954675e+02 3.39058918e+01 -1.35748715e+02 13 2.55458449e+02 2.26889562e+01 -1.02498306e+02 | 2.55458449e+02 2.26889562e+01 -1.02498306e+02 14 2.70946692e+02 5.55477123e+01 1.35355131e+02 | 2.70946692e+02 5.55477123e+01 1.35355131e+02 15 -2.48450466e+02 -1.12142560e+02 1.02891889e+02 | -2.48450466e+02 -1.12142560e+02 1.02891889e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FTF (Configuration in file "config-Se-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)) = 380.508865961 2^p V(r_1,...,r_N) = 380.508865961 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 -1.44909629e+02 -1.08953938e+02 -1.49013275e+02 | -1.44909629e+02 -1.08953938e+02 -1.49013275e+02 1 1.72470014e+02 9.25557066e+01 -8.22610325e+01 | 1.72470014e+02 9.25557066e+01 -8.22610325e+01 2 7.52388074e+01 -2.76460810e+01 9.66796077e+01 | 7.52388074e+01 -2.76460810e+01 9.66796077e+01 3 -1.02799193e+02 4.40443121e+01 1.34594699e+02 | -1.02799193e+02 4.40443121e+01 1.34594699e+02 4 -1.44909629e+02 -1.08953938e+02 -1.49013275e+02 | -1.44909629e+02 -1.08953938e+02 -1.49013275e+02 5 1.72470014e+02 9.25557066e+01 -8.22610325e+01 | 1.72470014e+02 9.25557066e+01 -8.22610325e+01 6 7.52388074e+01 -2.76460810e+01 9.66796077e+01 | 7.52388074e+01 -2.76460810e+01 9.66796077e+01 7 -1.02799193e+02 4.40443121e+01 1.34594699e+02 | -1.02799193e+02 4.40443121e+01 1.34594699e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FFT (Configuration in file "config-Se-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)) = 325.944782722 2^p V(r_1,...,r_N) = 325.944782722 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 -8.78250930e+01 -8.02546194e+01 -1.44540727e+01 | -8.78250930e+01 -8.02546194e+01 -1.44540727e+01 1 1.02306515e+02 8.04129439e+01 2.27706739e+01 | 1.02306515e+02 8.04129439e+01 2.27706739e+01 2 8.70728710e+01 -8.75912715e+01 9.03981588e+00 | 8.70728710e+01 -8.75912715e+01 9.03981588e+00 3 -1.01554294e+02 8.74329470e+01 -1.73564170e+01 | -1.01554294e+02 8.74329470e+01 -1.73564170e+01 4 -8.78250930e+01 -8.02546194e+01 -1.44540727e+01 | -8.78250930e+01 -8.02546194e+01 -1.44540727e+01 5 1.02306515e+02 8.04129439e+01 2.27706739e+01 | 1.02306515e+02 8.04129439e+01 2.27706739e+01 6 8.70728710e+01 -8.75912715e+01 9.03981588e+00 | 8.70728710e+01 -8.75912715e+01 9.03981588e+00 7 -1.01554294e+02 8.74329470e+01 -1.73564170e+01 | -1.01554294e+02 8.74329470e+01 -1.73564170e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TTT (Configuration in file "config-Te-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)) = 29840.7399867 2^p V(r_1,...,r_N) = 29840.7399867 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 -6.07911837e+03 -4.17590838e+03 -1.62608211e+03 | -6.07911837e+03 -4.17590838e+03 -1.62608211e+03 1 3.50883705e+03 6.18402583e+03 -4.14438193e+03 | 3.50883705e+03 6.18402583e+03 -4.14438193e+03 2 3.55197395e+03 -3.21890733e+03 4.57297912e+03 | 3.55197395e+03 -3.21890733e+03 4.57297912e+03 3 -9.81692635e+02 1.21078988e+03 1.19748492e+03 | -9.81692635e+02 1.21078988e+03 1.19748492e+03 4 -6.07911837e+03 -4.17590838e+03 -1.62608211e+03 | -6.07911837e+03 -4.17590838e+03 -1.62608211e+03 5 3.50883705e+03 6.18402583e+03 -4.14438193e+03 | 3.50883705e+03 6.18402583e+03 -4.14438193e+03 6 3.55197395e+03 -3.21890733e+03 4.57297912e+03 | 3.55197395e+03 -3.21890733e+03 4.57297912e+03 7 -9.81692635e+02 1.21078988e+03 1.19748492e+03 | -9.81692635e+02 1.21078988e+03 1.19748492e+03 8 -6.07911837e+03 -4.17590838e+03 -1.62608211e+03 | -6.07911837e+03 -4.17590838e+03 -1.62608211e+03 9 3.50883705e+03 6.18402583e+03 -4.14438193e+03 | 3.50883705e+03 6.18402583e+03 -4.14438193e+03 10 3.55197395e+03 -3.21890733e+03 4.57297912e+03 | 3.55197395e+03 -3.21890733e+03 4.57297912e+03 11 -9.81692635e+02 1.21078988e+03 1.19748492e+03 | -9.81692635e+02 1.21078988e+03 1.19748492e+03 12 -6.07911837e+03 -4.17590838e+03 -1.62608211e+03 | -6.07911837e+03 -4.17590838e+03 -1.62608211e+03 13 3.50883705e+03 6.18402583e+03 -4.14438193e+03 | 3.50883705e+03 6.18402583e+03 -4.14438193e+03 14 3.55197395e+03 -3.21890733e+03 4.57297912e+03 | 3.55197395e+03 -3.21890733e+03 4.57297912e+03 15 -9.81692635e+02 1.21078988e+03 1.19748492e+03 | -9.81692635e+02 1.21078988e+03 1.19748492e+03 16 -6.07911837e+03 -4.17590838e+03 -1.62608211e+03 | -6.07911837e+03 -4.17590838e+03 -1.62608211e+03 17 3.50883705e+03 6.18402583e+03 -4.14438193e+03 | 3.50883705e+03 6.18402583e+03 -4.14438193e+03 18 3.55197395e+03 -3.21890733e+03 4.57297912e+03 | 3.55197395e+03 -3.21890733e+03 4.57297912e+03 19 -9.81692635e+02 1.21078988e+03 1.19748492e+03 | -9.81692635e+02 1.21078988e+03 1.19748492e+03 20 -6.07911837e+03 -4.17590838e+03 -1.62608211e+03 | -6.07911837e+03 -4.17590838e+03 -1.62608211e+03 21 3.50883705e+03 6.18402583e+03 -4.14438193e+03 | 3.50883705e+03 6.18402583e+03 -4.14438193e+03 22 3.55197395e+03 -3.21890733e+03 4.57297912e+03 | 3.55197395e+03 -3.21890733e+03 4.57297912e+03 23 -9.81692635e+02 1.21078988e+03 1.19748492e+03 | -9.81692635e+02 1.21078988e+03 1.19748492e+03 24 -6.07911837e+03 -4.17590838e+03 -1.62608211e+03 | -6.07911837e+03 -4.17590838e+03 -1.62608211e+03 25 3.50883705e+03 6.18402583e+03 -4.14438193e+03 | 3.50883705e+03 6.18402583e+03 -4.14438193e+03 26 3.55197395e+03 -3.21890733e+03 4.57297912e+03 | 3.55197395e+03 -3.21890733e+03 4.57297912e+03 27 -9.81692635e+02 1.21078988e+03 1.19748492e+03 | -9.81692635e+02 1.21078988e+03 1.19748492e+03 28 -6.07911837e+03 -4.17590838e+03 -1.62608211e+03 | -6.07911837e+03 -4.17590838e+03 -1.62608211e+03 29 3.50883705e+03 6.18402583e+03 -4.14438193e+03 | 3.50883705e+03 6.18402583e+03 -4.14438193e+03 30 3.55197395e+03 -3.21890733e+03 4.57297912e+03 | 3.55197395e+03 -3.21890733e+03 4.57297912e+03 31 -9.81692635e+02 1.21078988e+03 1.19748492e+03 | -9.81692635e+02 1.21078988e+03 1.19748492e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TTF (Configuration in file "config-Te-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)) = 2690.85314075 2^p V(r_1,...,r_N) = 2690.85314075 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 5.11608603e+01 5.33045699e+01 -2.35313973e+02 | 5.11608603e+01 5.33045699e+01 -2.35313973e+02 1 -1.39096373e+01 3.34069838e+01 -2.53790020e+02 | -1.39096373e+01 3.34069838e+01 -2.53790020e+02 2 5.96217441e+01 -1.55597435e+02 2.19954000e+02 | 5.96217441e+01 -1.55597435e+02 2.19954000e+02 3 -9.68729671e+01 6.88858810e+01 2.69149993e+02 | -9.68729671e+01 6.88858810e+01 2.69149993e+02 4 5.11608603e+01 5.33045699e+01 -2.35313973e+02 | 5.11608603e+01 5.33045699e+01 -2.35313973e+02 5 -1.39096373e+01 3.34069838e+01 -2.53790020e+02 | -1.39096373e+01 3.34069838e+01 -2.53790020e+02 6 5.96217441e+01 -1.55597435e+02 2.19954000e+02 | 5.96217441e+01 -1.55597435e+02 2.19954000e+02 7 -9.68729671e+01 6.88858810e+01 2.69149993e+02 | -9.68729671e+01 6.88858810e+01 2.69149993e+02 8 5.11608603e+01 5.33045699e+01 -2.35313973e+02 | 5.11608603e+01 5.33045699e+01 -2.35313973e+02 9 -1.39096373e+01 3.34069838e+01 -2.53790020e+02 | -1.39096373e+01 3.34069838e+01 -2.53790020e+02 10 5.96217441e+01 -1.55597435e+02 2.19954000e+02 | 5.96217441e+01 -1.55597435e+02 2.19954000e+02 11 -9.68729671e+01 6.88858810e+01 2.69149993e+02 | -9.68729671e+01 6.88858810e+01 2.69149993e+02 12 5.11608603e+01 5.33045699e+01 -2.35313973e+02 | 5.11608603e+01 5.33045699e+01 -2.35313973e+02 13 -1.39096373e+01 3.34069838e+01 -2.53790020e+02 | -1.39096373e+01 3.34069838e+01 -2.53790020e+02 14 5.96217441e+01 -1.55597435e+02 2.19954000e+02 | 5.96217441e+01 -1.55597435e+02 2.19954000e+02 15 -9.68729671e+01 6.88858810e+01 2.69149993e+02 | -9.68729671e+01 6.88858810e+01 2.69149993e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TFT (Configuration in file "config-Te-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)) = 1796.11569277 2^p V(r_1,...,r_N) = 1796.11569277 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 -2.80423376e+01 -1.70592654e+02 -4.26986422e+01 | -2.80423376e+01 -1.70592654e+02 -4.26986422e+01 1 8.75106028e+01 1.32798537e+02 -9.79322790e+01 | 8.75106028e+01 1.32798537e+02 -9.79322790e+01 2 3.64616953e+01 -1.82512626e+02 5.48056400e+01 | 3.64616953e+01 -1.82512626e+02 5.48056400e+01 3 -9.59299605e+01 2.20306743e+02 8.58252812e+01 | -9.59299605e+01 2.20306743e+02 8.58252812e+01 4 -2.80423376e+01 -1.70592654e+02 -4.26986422e+01 | -2.80423376e+01 -1.70592654e+02 -4.26986422e+01 5 8.75106028e+01 1.32798537e+02 -9.79322790e+01 | 8.75106028e+01 1.32798537e+02 -9.79322790e+01 6 3.64616953e+01 -1.82512626e+02 5.48056400e+01 | 3.64616953e+01 -1.82512626e+02 5.48056400e+01 7 -9.59299605e+01 2.20306743e+02 8.58252812e+01 | -9.59299605e+01 2.20306743e+02 8.58252812e+01 8 -2.80423376e+01 -1.70592654e+02 -4.26986422e+01 | -2.80423376e+01 -1.70592654e+02 -4.26986422e+01 9 8.75106028e+01 1.32798537e+02 -9.79322790e+01 | 8.75106028e+01 1.32798537e+02 -9.79322790e+01 10 3.64616953e+01 -1.82512626e+02 5.48056400e+01 | 3.64616953e+01 -1.82512626e+02 5.48056400e+01 11 -9.59299605e+01 2.20306743e+02 8.58252812e+01 | -9.59299605e+01 2.20306743e+02 8.58252812e+01 12 -2.80423376e+01 -1.70592654e+02 -4.26986422e+01 | -2.80423376e+01 -1.70592654e+02 -4.26986422e+01 13 8.75106028e+01 1.32798537e+02 -9.79322790e+01 | 8.75106028e+01 1.32798537e+02 -9.79322790e+01 14 3.64616953e+01 -1.82512626e+02 5.48056400e+01 | 3.64616953e+01 -1.82512626e+02 5.48056400e+01 15 -9.59299605e+01 2.20306743e+02 8.58252812e+01 | -9.59299605e+01 2.20306743e+02 8.58252812e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TFF (Configuration in file "config-Te-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)) = 474.748487166 2^p V(r_1,...,r_N) = 474.748487166 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 -1.91057050e+01 -1.03858970e+02 -1.01822279e+02 | -1.91057050e+01 -1.03858970e+02 -1.01822279e+02 1 6.24579015e+01 1.10884491e+02 -1.53013119e+02 | 6.24579015e+01 1.10884491e+02 -1.53013119e+02 2 2.82624467e+01 -1.16569023e+02 1.06907475e+02 | 2.82624467e+01 -1.16569023e+02 1.06907475e+02 3 -7.16146432e+01 1.09543502e+02 1.47927923e+02 | -7.16146432e+01 1.09543502e+02 1.47927923e+02 4 -1.91057050e+01 -1.03858970e+02 -1.01822279e+02 | -1.91057050e+01 -1.03858970e+02 -1.01822279e+02 5 6.24579015e+01 1.10884491e+02 -1.53013119e+02 | 6.24579015e+01 1.10884491e+02 -1.53013119e+02 6 2.82624467e+01 -1.16569023e+02 1.06907475e+02 | 2.82624467e+01 -1.16569023e+02 1.06907475e+02 7 -7.16146432e+01 1.09543502e+02 1.47927923e+02 | -7.16146432e+01 1.09543502e+02 1.47927923e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FTT (Configuration in file "config-Te-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)) = 2409.80867071 2^p V(r_1,...,r_N) = 2409.80867071 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 -1.98777714e+02 -2.11917925e+02 -1.76502939e+02 | -1.98777714e+02 -2.11917925e+02 -1.76502939e+02 1 2.69232448e+02 1.27814292e+02 1.39672432e+01 | 2.69232448e+02 1.27814292e+02 1.39672432e+01 2 2.43386044e+02 -9.45053349e+01 1.08488990e+01 | 2.43386044e+02 -9.45053349e+01 1.08488990e+01 3 -3.13840779e+02 1.78608967e+02 1.51686797e+02 | -3.13840779e+02 1.78608967e+02 1.51686797e+02 4 -1.98777714e+02 -2.11917925e+02 -1.76502939e+02 | -1.98777714e+02 -2.11917925e+02 -1.76502939e+02 5 2.69232448e+02 1.27814292e+02 1.39672432e+01 | 2.69232448e+02 1.27814292e+02 1.39672432e+01 6 2.43386044e+02 -9.45053349e+01 1.08488990e+01 | 2.43386044e+02 -9.45053349e+01 1.08488990e+01 7 -3.13840779e+02 1.78608967e+02 1.51686797e+02 | -3.13840779e+02 1.78608967e+02 1.51686797e+02 8 -1.98777714e+02 -2.11917925e+02 -1.76502939e+02 | -1.98777714e+02 -2.11917925e+02 -1.76502939e+02 9 2.69232448e+02 1.27814292e+02 1.39672432e+01 | 2.69232448e+02 1.27814292e+02 1.39672432e+01 10 2.43386044e+02 -9.45053349e+01 1.08488990e+01 | 2.43386044e+02 -9.45053349e+01 1.08488990e+01 11 -3.13840779e+02 1.78608967e+02 1.51686797e+02 | -3.13840779e+02 1.78608967e+02 1.51686797e+02 12 -1.98777714e+02 -2.11917925e+02 -1.76502939e+02 | -1.98777714e+02 -2.11917925e+02 -1.76502939e+02 13 2.69232448e+02 1.27814292e+02 1.39672432e+01 | 2.69232448e+02 1.27814292e+02 1.39672432e+01 14 2.43386044e+02 -9.45053349e+01 1.08488990e+01 | 2.43386044e+02 -9.45053349e+01 1.08488990e+01 15 -3.13840779e+02 1.78608967e+02 1.51686797e+02 | -3.13840779e+02 1.78608967e+02 1.51686797e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FTF (Configuration in file "config-Te-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)) = 448.486818994 2^p V(r_1,...,r_N) = 448.486818994 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 -9.57928899e+01 2.25026973e+00 -1.01322542e+02 | -9.57928899e+01 2.25026973e+00 -1.01322542e+02 1 1.02928207e+02 -2.43271105e+01 -1.21972592e+02 | 1.02928207e+02 -2.43271105e+01 -1.21972592e+02 2 9.54313532e+01 2.28009393e+01 1.23390968e+02 | 9.54313532e+01 2.28009393e+01 1.23390968e+02 3 -1.02566670e+02 -7.24098485e-01 9.99041648e+01 | -1.02566670e+02 -7.24098485e-01 9.99041648e+01 4 -9.57928899e+01 2.25026973e+00 -1.01322542e+02 | -9.57928899e+01 2.25026973e+00 -1.01322542e+02 5 1.02928207e+02 -2.43271105e+01 -1.21972592e+02 | 1.02928207e+02 -2.43271105e+01 -1.21972592e+02 6 9.54313532e+01 2.28009393e+01 1.23390968e+02 | 9.54313532e+01 2.28009393e+01 1.23390968e+02 7 -1.02566670e+02 -7.24098485e-01 9.99041648e+01 | -1.02566670e+02 -7.24098485e-01 9.99041648e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FFT (Configuration in file "config-Te-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)) = 554.199344267 2^p V(r_1,...,r_N) = 554.199344267 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 -1.21158074e+02 -1.08975968e+02 -2.51990654e+01 | -1.21158074e+02 -1.08975968e+02 -2.51990654e+01 1 1.25268880e+02 1.06150010e+02 -7.70094142e+00 | 1.25268880e+02 1.06150010e+02 -7.70094142e+00 2 1.53942816e+02 -1.73012183e+02 2.35409235e+01 | 1.53942816e+02 -1.73012183e+02 2.35409235e+01 3 -1.58053622e+02 1.75838140e+02 9.35908332e+00 | -1.58053622e+02 1.75838140e+02 9.35908332e+00 4 -1.21158074e+02 -1.08975968e+02 -2.51990654e+01 | -1.21158074e+02 -1.08975968e+02 -2.51990654e+01 5 1.25268880e+02 1.06150010e+02 -7.70094142e+00 | 1.25268880e+02 1.06150010e+02 -7.70094142e+00 6 1.53942816e+02 -1.73012183e+02 2.35409235e+01 | 1.53942816e+02 -1.73012183e+02 2.35409235e+01 7 -1.58053622e+02 1.75838140e+02 9.35908332e+00 | -1.58053622e+02 1.75838140e+02 9.35908332e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTT (Configuration in file "config-Zn-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)) = 5873.52655277 2^p V(r_1,...,r_N) = 5873.52655277 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 -2.18518791e+03 -1.44631685e+03 5.98569493e+01 | -2.18518791e+03 -1.44631685e+03 5.98569493e+01 1 2.09696319e+03 1.28533468e+03 -6.95239032e+02 | 2.09696319e+03 1.28533468e+03 -6.95239032e+02 2 1.83081006e+02 -2.64809018e+02 2.21808674e+02 | 1.83081006e+02 -2.64809018e+02 2.21808674e+02 3 -9.48562794e+01 4.25791190e+02 4.13573408e+02 | -9.48562794e+01 4.25791190e+02 4.13573408e+02 4 -2.18518791e+03 -1.44631685e+03 5.98569493e+01 | -2.18518791e+03 -1.44631685e+03 5.98569493e+01 5 2.09696319e+03 1.28533468e+03 -6.95239032e+02 | 2.09696319e+03 1.28533468e+03 -6.95239032e+02 6 1.83081006e+02 -2.64809018e+02 2.21808674e+02 | 1.83081006e+02 -2.64809018e+02 2.21808674e+02 7 -9.48562794e+01 4.25791190e+02 4.13573408e+02 | -9.48562794e+01 4.25791190e+02 4.13573408e+02 8 -2.18518791e+03 -1.44631685e+03 5.98569493e+01 | -2.18518791e+03 -1.44631685e+03 5.98569493e+01 9 2.09696319e+03 1.28533468e+03 -6.95239032e+02 | 2.09696319e+03 1.28533468e+03 -6.95239032e+02 10 1.83081006e+02 -2.64809018e+02 2.21808674e+02 | 1.83081006e+02 -2.64809018e+02 2.21808674e+02 11 -9.48562794e+01 4.25791190e+02 4.13573408e+02 | -9.48562794e+01 4.25791190e+02 4.13573408e+02 12 -2.18518791e+03 -1.44631685e+03 5.98569493e+01 | -2.18518791e+03 -1.44631685e+03 5.98569493e+01 13 2.09696319e+03 1.28533468e+03 -6.95239032e+02 | 2.09696319e+03 1.28533468e+03 -6.95239032e+02 14 1.83081006e+02 -2.64809018e+02 2.21808674e+02 | 1.83081006e+02 -2.64809018e+02 2.21808674e+02 15 -9.48562794e+01 4.25791190e+02 4.13573408e+02 | -9.48562794e+01 4.25791190e+02 4.13573408e+02 16 -2.18518791e+03 -1.44631685e+03 5.98569493e+01 | -2.18518791e+03 -1.44631685e+03 5.98569493e+01 17 2.09696319e+03 1.28533468e+03 -6.95239032e+02 | 2.09696319e+03 1.28533468e+03 -6.95239032e+02 18 1.83081006e+02 -2.64809018e+02 2.21808674e+02 | 1.83081006e+02 -2.64809018e+02 2.21808674e+02 19 -9.48562794e+01 4.25791190e+02 4.13573408e+02 | -9.48562794e+01 4.25791190e+02 4.13573408e+02 20 -2.18518791e+03 -1.44631685e+03 5.98569493e+01 | -2.18518791e+03 -1.44631685e+03 5.98569493e+01 21 2.09696319e+03 1.28533468e+03 -6.95239032e+02 | 2.09696319e+03 1.28533468e+03 -6.95239032e+02 22 1.83081006e+02 -2.64809018e+02 2.21808674e+02 | 1.83081006e+02 -2.64809018e+02 2.21808674e+02 23 -9.48562794e+01 4.25791190e+02 4.13573408e+02 | -9.48562794e+01 4.25791190e+02 4.13573408e+02 24 -2.18518791e+03 -1.44631685e+03 5.98569493e+01 | -2.18518791e+03 -1.44631685e+03 5.98569493e+01 25 2.09696319e+03 1.28533468e+03 -6.95239032e+02 | 2.09696319e+03 1.28533468e+03 -6.95239032e+02 26 1.83081006e+02 -2.64809018e+02 2.21808674e+02 | 1.83081006e+02 -2.64809018e+02 2.21808674e+02 27 -9.48562794e+01 4.25791190e+02 4.13573408e+02 | -9.48562794e+01 4.25791190e+02 4.13573408e+02 28 -2.18518791e+03 -1.44631685e+03 5.98569493e+01 | -2.18518791e+03 -1.44631685e+03 5.98569493e+01 29 2.09696319e+03 1.28533468e+03 -6.95239032e+02 | 2.09696319e+03 1.28533468e+03 -6.95239032e+02 30 1.83081006e+02 -2.64809018e+02 2.21808674e+02 | 1.83081006e+02 -2.64809018e+02 2.21808674e+02 31 -9.48562794e+01 4.25791190e+02 4.13573408e+02 | -9.48562794e+01 4.25791190e+02 4.13573408e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTF (Configuration in file "config-Zn-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)) = 288.164562751 2^p V(r_1,...,r_N) = 288.164562751 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.48729962e+00 -3.09897004e+01 -5.09216715e+01 | 3.48729962e+00 -3.09897004e+01 -5.09216715e+01 1 -4.26413023e+00 2.87260714e+01 -4.95416911e+01 | -4.26413023e+00 2.87260714e+01 -4.95416911e+01 2 7.51509397e+00 -2.85990696e+01 4.72781585e+01 | 7.51509397e+00 -2.85990696e+01 4.72781585e+01 3 -6.73826336e+00 3.08626986e+01 5.31852041e+01 | -6.73826336e+00 3.08626986e+01 5.31852041e+01 4 3.48729962e+00 -3.09897004e+01 -5.09216715e+01 | 3.48729962e+00 -3.09897004e+01 -5.09216715e+01 5 -4.26413023e+00 2.87260714e+01 -4.95416911e+01 | -4.26413023e+00 2.87260714e+01 -4.95416911e+01 6 7.51509397e+00 -2.85990696e+01 4.72781585e+01 | 7.51509397e+00 -2.85990696e+01 4.72781585e+01 7 -6.73826336e+00 3.08626986e+01 5.31852041e+01 | -6.73826336e+00 3.08626986e+01 5.31852041e+01 8 3.48729962e+00 -3.09897004e+01 -5.09216715e+01 | 3.48729962e+00 -3.09897004e+01 -5.09216715e+01 9 -4.26413023e+00 2.87260714e+01 -4.95416911e+01 | -4.26413023e+00 2.87260714e+01 -4.95416911e+01 10 7.51509397e+00 -2.85990696e+01 4.72781585e+01 | 7.51509397e+00 -2.85990696e+01 4.72781585e+01 11 -6.73826336e+00 3.08626986e+01 5.31852041e+01 | -6.73826336e+00 3.08626986e+01 5.31852041e+01 12 3.48729962e+00 -3.09897004e+01 -5.09216715e+01 | 3.48729962e+00 -3.09897004e+01 -5.09216715e+01 13 -4.26413023e+00 2.87260714e+01 -4.95416911e+01 | -4.26413023e+00 2.87260714e+01 -4.95416911e+01 14 7.51509397e+00 -2.85990696e+01 4.72781585e+01 | 7.51509397e+00 -2.85990696e+01 4.72781585e+01 15 -6.73826336e+00 3.08626986e+01 5.31852041e+01 | -6.73826336e+00 3.08626986e+01 5.31852041e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFT (Configuration in file "config-Zn-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)) = 199.78557043 2^p V(r_1,...,r_N) = 199.78557043 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 -1.75180867e+01 -3.37323809e+01 -1.78396624e+01 | -1.75180867e+01 -3.37323809e+01 -1.78396624e+01 1 1.38199555e+01 3.20578748e+01 -1.02647031e+01 | 1.38199555e+01 3.20578748e+01 -1.02647031e+01 2 1.40987473e+01 -3.78801733e+01 1.98066427e+01 | 1.40987473e+01 -3.78801733e+01 1.98066427e+01 3 -1.04006161e+01 3.95546793e+01 8.29772275e+00 | -1.04006161e+01 3.95546793e+01 8.29772275e+00 4 -1.75180867e+01 -3.37323809e+01 -1.78396624e+01 | -1.75180867e+01 -3.37323809e+01 -1.78396624e+01 5 1.38199555e+01 3.20578748e+01 -1.02647031e+01 | 1.38199555e+01 3.20578748e+01 -1.02647031e+01 6 1.40987473e+01 -3.78801733e+01 1.98066427e+01 | 1.40987473e+01 -3.78801733e+01 1.98066427e+01 7 -1.04006161e+01 3.95546793e+01 8.29772275e+00 | -1.04006161e+01 3.95546793e+01 8.29772275e+00 8 -1.75180867e+01 -3.37323809e+01 -1.78396624e+01 | -1.75180867e+01 -3.37323809e+01 -1.78396624e+01 9 1.38199555e+01 3.20578748e+01 -1.02647031e+01 | 1.38199555e+01 3.20578748e+01 -1.02647031e+01 10 1.40987473e+01 -3.78801733e+01 1.98066427e+01 | 1.40987473e+01 -3.78801733e+01 1.98066427e+01 11 -1.04006161e+01 3.95546793e+01 8.29772275e+00 | -1.04006161e+01 3.95546793e+01 8.29772275e+00 12 -1.75180867e+01 -3.37323809e+01 -1.78396624e+01 | -1.75180867e+01 -3.37323809e+01 -1.78396624e+01 13 1.38199555e+01 3.20578748e+01 -1.02647031e+01 | 1.38199555e+01 3.20578748e+01 -1.02647031e+01 14 1.40987473e+01 -3.78801733e+01 1.98066427e+01 | 1.40987473e+01 -3.78801733e+01 1.98066427e+01 15 -1.04006161e+01 3.95546793e+01 8.29772275e+00 | -1.04006161e+01 3.95546793e+01 8.29772275e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFF (Configuration in file "config-Zn-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)) = 83.3032550529 2^p V(r_1,...,r_N) = 83.3032550529 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 -2.01473645e+01 -3.85319705e+01 -2.69922278e+01 | -2.01473645e+01 -3.85319705e+01 -2.69922278e+01 1 2.59571980e+01 2.77070911e+01 -4.19237520e+01 | 2.59571980e+01 2.77070911e+01 -4.19237520e+01 2 1.32006271e+01 -2.75383701e+01 3.43278602e+01 | 1.32006271e+01 -2.75383701e+01 3.43278602e+01 3 -1.90104606e+01 3.83632495e+01 3.45881196e+01 | -1.90104606e+01 3.83632495e+01 3.45881196e+01 4 -2.01473645e+01 -3.85319705e+01 -2.69922278e+01 | -2.01473645e+01 -3.85319705e+01 -2.69922278e+01 5 2.59571980e+01 2.77070911e+01 -4.19237520e+01 | 2.59571980e+01 2.77070911e+01 -4.19237520e+01 6 1.32006271e+01 -2.75383701e+01 3.43278602e+01 | 1.32006271e+01 -2.75383701e+01 3.43278602e+01 7 -1.90104606e+01 3.83632495e+01 3.45881196e+01 | -1.90104606e+01 3.83632495e+01 3.45881196e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTT (Configuration in file "config-Zn-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)) = 314.762216273 2^p V(r_1,...,r_N) = 314.762216273 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 -5.39404496e+01 -4.27957620e+01 -3.88814436e+01 | -5.39404496e+01 -4.27957620e+01 -3.88814436e+01 1 4.76535932e+01 1.05892446e+01 -6.42341944e+00 | 4.76535932e+01 1.05892446e+01 -6.42341944e+00 2 4.81726346e+01 -2.22595230e+01 1.41690421e+01 | 4.81726346e+01 -2.22595230e+01 1.41690421e+01 3 -4.18857781e+01 5.44660404e+01 3.11358210e+01 | -4.18857781e+01 5.44660404e+01 3.11358210e+01 4 -5.39404496e+01 -4.27957620e+01 -3.88814436e+01 | -5.39404496e+01 -4.27957620e+01 -3.88814436e+01 5 4.76535932e+01 1.05892446e+01 -6.42341944e+00 | 4.76535932e+01 1.05892446e+01 -6.42341944e+00 6 4.81726346e+01 -2.22595230e+01 1.41690421e+01 | 4.81726346e+01 -2.22595230e+01 1.41690421e+01 7 -4.18857781e+01 5.44660404e+01 3.11358210e+01 | -4.18857781e+01 5.44660404e+01 3.11358210e+01 8 -5.39404496e+01 -4.27957620e+01 -3.88814436e+01 | -5.39404496e+01 -4.27957620e+01 -3.88814436e+01 9 4.76535932e+01 1.05892446e+01 -6.42341944e+00 | 4.76535932e+01 1.05892446e+01 -6.42341944e+00 10 4.81726346e+01 -2.22595230e+01 1.41690421e+01 | 4.81726346e+01 -2.22595230e+01 1.41690421e+01 11 -4.18857781e+01 5.44660404e+01 3.11358210e+01 | -4.18857781e+01 5.44660404e+01 3.11358210e+01 12 -5.39404496e+01 -4.27957620e+01 -3.88814436e+01 | -5.39404496e+01 -4.27957620e+01 -3.88814436e+01 13 4.76535932e+01 1.05892446e+01 -6.42341944e+00 | 4.76535932e+01 1.05892446e+01 -6.42341944e+00 14 4.81726346e+01 -2.22595230e+01 1.41690421e+01 | 4.81726346e+01 -2.22595230e+01 1.41690421e+01 15 -4.18857781e+01 5.44660404e+01 3.11358210e+01 | -4.18857781e+01 5.44660404e+01 3.11358210e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTF (Configuration in file "config-Zn-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)) = 169.388264931 2^p V(r_1,...,r_N) = 169.388264931 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 -5.31875921e+01 -8.16840739e+01 -8.84394318e+01 | -5.31875921e+01 -8.16840739e+01 -8.84394318e+01 1 4.68103882e+01 4.88488632e+01 -6.38719352e+01 | 4.68103882e+01 4.88488632e+01 -6.38719352e+01 2 5.46881624e+01 -4.00872260e+01 5.97874259e+01 | 5.46881624e+01 -4.00872260e+01 5.97874259e+01 3 -4.83109585e+01 7.29224367e+01 9.25239410e+01 | -4.83109585e+01 7.29224367e+01 9.25239410e+01 4 -5.31875921e+01 -8.16840739e+01 -8.84394318e+01 | -5.31875921e+01 -8.16840739e+01 -8.84394318e+01 5 4.68103882e+01 4.88488632e+01 -6.38719352e+01 | 4.68103882e+01 4.88488632e+01 -6.38719352e+01 6 5.46881624e+01 -4.00872260e+01 5.97874259e+01 | 5.46881624e+01 -4.00872260e+01 5.97874259e+01 7 -4.83109585e+01 7.29224367e+01 9.25239410e+01 | -4.83109585e+01 7.29224367e+01 9.25239410e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FFT (Configuration in file "config-Zn-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)) = 58.3877572406 2^p V(r_1,...,r_N) = 58.3877572406 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 -2.25072619e+01 -2.46305074e+01 -2.77433252e+00 | -2.25072619e+01 -2.46305074e+01 -2.77433252e+00 1 2.34136290e+01 2.73356216e+01 -7.01505414e+00 | 2.34136290e+01 2.73356216e+01 -7.01505414e+00 2 2.84949019e+01 -2.84338344e+01 5.89149690e+00 | 2.84949019e+01 -2.84338344e+01 5.89149690e+00 3 -2.94012690e+01 2.57287202e+01 3.89788977e+00 | -2.94012690e+01 2.57287202e+01 3.89788977e+00 4 -2.25072619e+01 -2.46305074e+01 -2.77433252e+00 | -2.25072619e+01 -2.46305074e+01 -2.77433252e+00 5 2.34136290e+01 2.73356216e+01 -7.01505414e+00 | 2.34136290e+01 2.73356216e+01 -7.01505414e+00 6 2.84949019e+01 -2.84338344e+01 5.89149690e+00 | 2.84949019e+01 -2.84338344e+01 5.89149690e+00 7 -2.94012690e+01 2.57287202e+01 3.89788977e+00 | -2.94012690e+01 2.57287202e+01 3.89788977e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = TTT (Configuration in file "config-CdHgSSeTeZn-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)) = 20065.157701 2^p V(r_1,...,r_N) = 20065.157701 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 2.24841657e+01 -7.61742045e+01 1.16200948e+01 | 2.24841657e+01 -7.61742045e+01 1.16200948e+01 1 8.16186620e-01 -6.55906389e+01 -3.13436709e+01 | 8.16186620e-01 -6.55906389e+01 -3.13436709e+01 2 2.03130926e+01 1.27040158e+01 -1.26051264e+01 | 2.03130926e+01 1.27040158e+01 -1.26051264e+01 3 -3.22995901e+01 -6.32277463e+01 1.58186354e+01 | -3.22995901e+01 -6.32277463e+01 1.58186354e+01 4 -2.71885759e+01 -5.19448888e+01 4.31855282e+00 | -2.71885759e+01 -5.19448888e+01 4.31855282e+00 5 -3.11724155e+01 -4.48722264e+01 1.71984455e+01 | -3.11724155e+01 -4.48722264e+01 1.71984455e+01 6 -9.45438354e+00 -1.58244292e+01 5.45921655e+00 | -9.45438354e+00 -1.58244292e+01 5.45921655e+00 7 4.63717972e+01 -7.02108802e+01 1.34887006e+00 | 4.63717972e+01 -7.02108802e+01 1.34887006e+00 8 1.34651065e+01 6.90433028e+01 2.31277971e+01 | 1.34651065e+01 6.90433028e+01 2.31277971e+01 9 -4.16692973e+01 6.89401202e+01 -1.02654140e+02 | -4.16692973e+01 6.89401202e+01 -1.02654140e+02 10 4.09400281e+00 -1.93415412e+01 -1.96381075e+01 | 4.09400281e+00 -1.93415412e+01 -1.96381075e+01 11 -4.55372213e+01 3.86111637e+01 8.74626773e+00 | -4.55372213e+01 3.86111637e+01 8.74626773e+00 12 -3.29368386e+00 1.32899440e+01 -3.77394204e+01 | -3.29368386e+00 1.32899440e+01 -3.77394204e+01 13 -2.18312508e+01 3.00049084e+01 -9.94951877e-01 | -2.18312508e+01 3.00049084e+01 -9.94951877e-01 14 2.73971479e+01 6.01946305e+00 7.22847413e+01 | 2.73971479e+01 6.01946305e+00 7.22847413e+01 15 6.84214202e+01 4.14749766e+01 3.66184596e+01 | 6.84214202e+01 4.14749766e+01 3.66184596e+01 16 -3.61014734e+01 -2.14220476e+00 6.71648856e+00 | -3.61014734e+01 -2.14220476e+00 6.71648856e+00 17 5.45877480e+01 -7.73917983e+01 3.03089709e+01 | 5.45877480e+01 -7.73917983e+01 3.03089709e+01 18 1.08269395e+01 -1.52808425e+01 9.34738735e+00 | 1.08269395e+01 -1.52808425e+01 9.34738735e+00 19 3.71798951e+01 -6.21361246e+01 -6.36488335e+01 | 3.71798951e+01 -6.21361246e+01 -6.36488335e+01 20 1.48617887e+01 1.73574783e+01 1.35845418e+01 | 1.48617887e+01 1.73574783e+01 1.35845418e+01 21 -2.94440340e+01 -3.00724062e+00 1.33921565e+01 | -2.94440340e+01 -3.00724062e+00 1.33921565e+01 22 -4.66285270e+00 1.44967860e+01 -2.75804760e+01 | -4.66285270e+00 1.44967860e+01 -2.75804760e+01 23 2.40274825e+01 -2.73150425e+01 -7.62636451e+00 | 2.40274825e+01 -2.73150425e+01 -7.62636451e+00 24 -8.95657580e+01 2.46990936e+01 3.09565402e+01 | -8.95657580e+01 2.46990936e+01 3.09565402e+01 25 2.12148799e+01 7.54668044e+01 6.68008956e+01 | 2.12148799e+01 7.54668044e+01 6.68008956e+01 26 2.99736181e+01 3.30723909e+01 -3.46146505e+00 | 2.99736181e+01 3.30723909e+01 -3.46146505e+00 27 -5.55505564e+00 3.41701703e+01 -9.09270379e+00 | -5.55505564e+00 3.41701703e+01 -9.09270379e+00 28 4.99919553e+01 -3.25860814e+00 -4.20482961e+00 | 4.99919553e+01 -3.25860814e+00 -4.20482961e+00 29 -9.93073562e+00 1.51501558e+01 -4.29822643e+00 | -9.93073562e+00 1.51501558e+01 -4.29822643e+00 30 -9.76717152e+01 5.58753768e+01 -7.49577782e+01 | -9.76717152e+01 5.58753768e+01 -7.49577782e+01 31 3.93508163e+01 4.73422664e+01 3.21980323e+01 | 3.93508163e+01 4.73422664e+01 3.21980323e+01 32 2.24841657e+01 -7.61742045e+01 1.16200948e+01 | 2.24841657e+01 -7.61742045e+01 1.16200948e+01 33 8.16186620e-01 -6.55906389e+01 -3.13436709e+01 | 8.16186620e-01 -6.55906389e+01 -3.13436709e+01 34 2.03130926e+01 1.27040158e+01 -1.26051264e+01 | 2.03130926e+01 1.27040158e+01 -1.26051264e+01 35 -3.22995901e+01 -6.32277463e+01 1.58186354e+01 | -3.22995901e+01 -6.32277463e+01 1.58186354e+01 36 -2.71885759e+01 -5.19448888e+01 4.31855282e+00 | -2.71885759e+01 -5.19448888e+01 4.31855282e+00 37 -3.11724155e+01 -4.48722264e+01 1.71984455e+01 | -3.11724155e+01 -4.48722264e+01 1.71984455e+01 38 -9.45438354e+00 -1.58244292e+01 5.45921655e+00 | -9.45438354e+00 -1.58244292e+01 5.45921655e+00 39 4.63717972e+01 -7.02108802e+01 1.34887006e+00 | 4.63717972e+01 -7.02108802e+01 1.34887006e+00 40 1.34651065e+01 6.90433028e+01 2.31277971e+01 | 1.34651065e+01 6.90433028e+01 2.31277971e+01 41 -4.16692973e+01 6.89401202e+01 -1.02654140e+02 | -4.16692973e+01 6.89401202e+01 -1.02654140e+02 42 4.09400281e+00 -1.93415412e+01 -1.96381075e+01 | 4.09400281e+00 -1.93415412e+01 -1.96381075e+01 43 -4.55372213e+01 3.86111637e+01 8.74626773e+00 | -4.55372213e+01 3.86111637e+01 8.74626773e+00 44 -3.29368386e+00 1.32899440e+01 -3.77394204e+01 | -3.29368386e+00 1.32899440e+01 -3.77394204e+01 45 -2.18312508e+01 3.00049084e+01 -9.94951877e-01 | -2.18312508e+01 3.00049084e+01 -9.94951877e-01 46 2.73971479e+01 6.01946305e+00 7.22847413e+01 | 2.73971479e+01 6.01946305e+00 7.22847413e+01 47 6.84214202e+01 4.14749766e+01 3.66184596e+01 | 6.84214202e+01 4.14749766e+01 3.66184596e+01 48 -3.61014734e+01 -2.14220476e+00 6.71648856e+00 | -3.61014734e+01 -2.14220476e+00 6.71648856e+00 49 5.45877480e+01 -7.73917983e+01 3.03089709e+01 | 5.45877480e+01 -7.73917983e+01 3.03089709e+01 50 1.08269395e+01 -1.52808425e+01 9.34738735e+00 | 1.08269395e+01 -1.52808425e+01 9.34738735e+00 51 3.71798951e+01 -6.21361246e+01 -6.36488335e+01 | 3.71798951e+01 -6.21361246e+01 -6.36488335e+01 52 1.48617887e+01 1.73574783e+01 1.35845418e+01 | 1.48617887e+01 1.73574783e+01 1.35845418e+01 53 -2.94440340e+01 -3.00724062e+00 1.33921565e+01 | -2.94440340e+01 -3.00724062e+00 1.33921565e+01 54 -4.66285270e+00 1.44967860e+01 -2.75804760e+01 | -4.66285270e+00 1.44967860e+01 -2.75804760e+01 55 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-2.14220476e+00 6.71648856e+00 | -3.61014734e+01 -2.14220476e+00 6.71648856e+00 177 5.45877480e+01 -7.73917983e+01 3.03089709e+01 | 5.45877480e+01 -7.73917983e+01 3.03089709e+01 178 1.08269395e+01 -1.52808425e+01 9.34738735e+00 | 1.08269395e+01 -1.52808425e+01 9.34738735e+00 179 3.71798951e+01 -6.21361246e+01 -6.36488335e+01 | 3.71798951e+01 -6.21361246e+01 -6.36488335e+01 180 1.48617887e+01 1.73574783e+01 1.35845418e+01 | 1.48617887e+01 1.73574783e+01 1.35845418e+01 181 -2.94440340e+01 -3.00724062e+00 1.33921565e+01 | -2.94440340e+01 -3.00724062e+00 1.33921565e+01 182 -4.66285270e+00 1.44967860e+01 -2.75804760e+01 | -4.66285270e+00 1.44967860e+01 -2.75804760e+01 183 2.40274825e+01 -2.73150425e+01 -7.62636451e+00 | 2.40274825e+01 -2.73150425e+01 -7.62636451e+00 184 -8.95657580e+01 2.46990936e+01 3.09565402e+01 | -8.95657580e+01 2.46990936e+01 3.09565402e+01 185 2.12148799e+01 7.54668044e+01 6.68008956e+01 | 2.12148799e+01 7.54668044e+01 6.68008956e+01 186 2.99736181e+01 3.30723909e+01 -3.46146505e+00 | 2.99736181e+01 3.30723909e+01 -3.46146505e+00 187 -5.55505564e+00 3.41701703e+01 -9.09270379e+00 | -5.55505564e+00 3.41701703e+01 -9.09270379e+00 188 4.99919553e+01 -3.25860814e+00 -4.20482961e+00 | 4.99919553e+01 -3.25860814e+00 -4.20482961e+00 189 -9.93073562e+00 1.51501558e+01 -4.29822643e+00 | -9.93073562e+00 1.51501558e+01 -4.29822643e+00 190 -9.76717152e+01 5.58753768e+01 -7.49577782e+01 | -9.76717152e+01 5.58753768e+01 -7.49577782e+01 191 3.93508163e+01 4.73422664e+01 3.21980323e+01 | 3.93508163e+01 4.73422664e+01 3.21980323e+01 192 2.24841657e+01 -7.61742045e+01 1.16200948e+01 | 2.24841657e+01 -7.61742045e+01 1.16200948e+01 193 8.16186620e-01 -6.55906389e+01 -3.13436709e+01 | 8.16186620e-01 -6.55906389e+01 -3.13436709e+01 194 2.03130926e+01 1.27040158e+01 -1.26051264e+01 | 2.03130926e+01 1.27040158e+01 -1.26051264e+01 195 -3.22995901e+01 -6.32277463e+01 1.58186354e+01 | -3.22995901e+01 -6.32277463e+01 1.58186354e+01 196 -2.71885759e+01 -5.19448888e+01 4.31855282e+00 | -2.71885759e+01 -5.19448888e+01 4.31855282e+00 197 -3.11724155e+01 -4.48722264e+01 1.71984455e+01 | -3.11724155e+01 -4.48722264e+01 1.71984455e+01 198 -9.45438354e+00 -1.58244292e+01 5.45921655e+00 | -9.45438354e+00 -1.58244292e+01 5.45921655e+00 199 4.63717972e+01 -7.02108802e+01 1.34887006e+00 | 4.63717972e+01 -7.02108802e+01 1.34887006e+00 200 1.34651065e+01 6.90433028e+01 2.31277971e+01 | 1.34651065e+01 6.90433028e+01 2.31277971e+01 201 -4.16692973e+01 6.89401202e+01 -1.02654140e+02 | -4.16692973e+01 6.89401202e+01 -1.02654140e+02 202 4.09400281e+00 -1.93415412e+01 -1.96381075e+01 | 4.09400281e+00 -1.93415412e+01 -1.96381075e+01 203 -4.55372213e+01 3.86111637e+01 8.74626773e+00 | -4.55372213e+01 3.86111637e+01 8.74626773e+00 204 -3.29368386e+00 1.32899440e+01 -3.77394204e+01 | -3.29368386e+00 1.32899440e+01 -3.77394204e+01 205 -2.18312508e+01 3.00049084e+01 -9.94951877e-01 | -2.18312508e+01 3.00049084e+01 -9.94951877e-01 206 2.73971479e+01 6.01946305e+00 7.22847413e+01 | 2.73971479e+01 6.01946305e+00 7.22847413e+01 207 6.84214202e+01 4.14749766e+01 3.66184596e+01 | 6.84214202e+01 4.14749766e+01 3.66184596e+01 208 -3.61014734e+01 -2.14220476e+00 6.71648856e+00 | -3.61014734e+01 -2.14220476e+00 6.71648856e+00 209 5.45877480e+01 -7.73917983e+01 3.03089709e+01 | 5.45877480e+01 -7.73917983e+01 3.03089709e+01 210 1.08269395e+01 -1.52808425e+01 9.34738735e+00 | 1.08269395e+01 -1.52808425e+01 9.34738735e+00 211 3.71798951e+01 -6.21361246e+01 -6.36488335e+01 | 3.71798951e+01 -6.21361246e+01 -6.36488335e+01 212 1.48617887e+01 1.73574783e+01 1.35845418e+01 | 1.48617887e+01 1.73574783e+01 1.35845418e+01 213 -2.94440340e+01 -3.00724062e+00 1.33921565e+01 | -2.94440340e+01 -3.00724062e+00 1.33921565e+01 214 -4.66285270e+00 1.44967860e+01 -2.75804760e+01 | -4.66285270e+00 1.44967860e+01 -2.75804760e+01 215 2.40274825e+01 -2.73150425e+01 -7.62636451e+00 | 2.40274825e+01 -2.73150425e+01 -7.62636451e+00 216 -8.95657580e+01 2.46990936e+01 3.09565402e+01 | -8.95657580e+01 2.46990936e+01 3.09565402e+01 217 2.12148799e+01 7.54668044e+01 6.68008956e+01 | 2.12148799e+01 7.54668044e+01 6.68008956e+01 218 2.99736181e+01 3.30723909e+01 -3.46146505e+00 | 2.99736181e+01 3.30723909e+01 -3.46146505e+00 219 -5.55505564e+00 3.41701703e+01 -9.09270379e+00 | -5.55505564e+00 3.41701703e+01 -9.09270379e+00 220 4.99919553e+01 -3.25860814e+00 -4.20482961e+00 | 4.99919553e+01 -3.25860814e+00 -4.20482961e+00 221 -9.93073562e+00 1.51501558e+01 -4.29822643e+00 | -9.93073562e+00 1.51501558e+01 -4.29822643e+00 222 -9.76717152e+01 5.58753768e+01 -7.49577782e+01 | -9.76717152e+01 5.58753768e+01 -7.49577782e+01 223 3.93508163e+01 4.73422664e+01 3.21980323e+01 | 3.93508163e+01 4.73422664e+01 3.21980323e+01 224 2.24841657e+01 -7.61742045e+01 1.16200948e+01 | 2.24841657e+01 -7.61742045e+01 1.16200948e+01 225 8.16186620e-01 -6.55906389e+01 -3.13436709e+01 | 8.16186620e-01 -6.55906389e+01 -3.13436709e+01 226 2.03130926e+01 1.27040158e+01 -1.26051264e+01 | 2.03130926e+01 1.27040158e+01 -1.26051264e+01 227 -3.22995901e+01 -6.32277463e+01 1.58186354e+01 | -3.22995901e+01 -6.32277463e+01 1.58186354e+01 228 -2.71885759e+01 -5.19448888e+01 4.31855282e+00 | -2.71885759e+01 -5.19448888e+01 4.31855282e+00 229 -3.11724155e+01 -4.48722264e+01 1.71984455e+01 | -3.11724155e+01 -4.48722264e+01 1.71984455e+01 230 -9.45438354e+00 -1.58244292e+01 5.45921655e+00 | -9.45438354e+00 -1.58244292e+01 5.45921655e+00 231 4.63717972e+01 -7.02108802e+01 1.34887006e+00 | 4.63717972e+01 -7.02108802e+01 1.34887006e+00 232 1.34651065e+01 6.90433028e+01 2.31277971e+01 | 1.34651065e+01 6.90433028e+01 2.31277971e+01 233 -4.16692973e+01 6.89401202e+01 -1.02654140e+02 | -4.16692973e+01 6.89401202e+01 -1.02654140e+02 234 4.09400281e+00 -1.93415412e+01 -1.96381075e+01 | 4.09400281e+00 -1.93415412e+01 -1.96381075e+01 235 -4.55372213e+01 3.86111637e+01 8.74626773e+00 | -4.55372213e+01 3.86111637e+01 8.74626773e+00 236 -3.29368386e+00 1.32899440e+01 -3.77394204e+01 | -3.29368386e+00 1.32899440e+01 -3.77394204e+01 237 -2.18312508e+01 3.00049084e+01 -9.94951877e-01 | -2.18312508e+01 3.00049084e+01 -9.94951877e-01 238 2.73971479e+01 6.01946305e+00 7.22847413e+01 | 2.73971479e+01 6.01946305e+00 7.22847413e+01 239 6.84214202e+01 4.14749766e+01 3.66184596e+01 | 6.84214202e+01 4.14749766e+01 3.66184596e+01 240 -3.61014734e+01 -2.14220476e+00 6.71648856e+00 | -3.61014734e+01 -2.14220476e+00 6.71648856e+00 241 5.45877480e+01 -7.73917983e+01 3.03089709e+01 | 5.45877480e+01 -7.73917983e+01 3.03089709e+01 242 1.08269395e+01 -1.52808425e+01 9.34738735e+00 | 1.08269395e+01 -1.52808425e+01 9.34738735e+00 243 3.71798951e+01 -6.21361246e+01 -6.36488335e+01 | 3.71798951e+01 -6.21361246e+01 -6.36488335e+01 244 1.48617887e+01 1.73574783e+01 1.35845418e+01 | 1.48617887e+01 1.73574783e+01 1.35845418e+01 245 -2.94440340e+01 -3.00724062e+00 1.33921565e+01 | -2.94440340e+01 -3.00724062e+00 1.33921565e+01 246 -4.66285270e+00 1.44967860e+01 -2.75804760e+01 | -4.66285270e+00 1.44967860e+01 -2.75804760e+01 247 2.40274825e+01 -2.73150425e+01 -7.62636451e+00 | 2.40274825e+01 -2.73150425e+01 -7.62636451e+00 248 -8.95657580e+01 2.46990936e+01 3.09565402e+01 | -8.95657580e+01 2.46990936e+01 3.09565402e+01 249 2.12148799e+01 7.54668044e+01 6.68008956e+01 | 2.12148799e+01 7.54668044e+01 6.68008956e+01 250 2.99736181e+01 3.30723909e+01 -3.46146505e+00 | 2.99736181e+01 3.30723909e+01 -3.46146505e+00 251 -5.55505564e+00 3.41701703e+01 -9.09270379e+00 | -5.55505564e+00 3.41701703e+01 -9.09270379e+00 252 4.99919553e+01 -3.25860814e+00 -4.20482961e+00 | 4.99919553e+01 -3.25860814e+00 -4.20482961e+00 253 -9.93073562e+00 1.51501558e+01 -4.29822643e+00 | -9.93073562e+00 1.51501558e+01 -4.29822643e+00 254 -9.76717152e+01 5.58753768e+01 -7.49577782e+01 | -9.76717152e+01 5.58753768e+01 -7.49577782e+01 255 3.93508163e+01 4.73422664e+01 3.21980323e+01 | 3.93508163e+01 4.73422664e+01 3.21980323e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = TTF (Configuration in file "config-CdHgSSeTeZn-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)) = 7599.74308717 2^p V(r_1,...,r_N) = 7599.74308717 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 -4.47651040e+01 4.88631835e+01 -1.35322806e+02 | -4.47651040e+01 4.88631835e+01 -1.35322806e+02 1 1.57897402e+01 1.51061114e+01 -8.83508899e+01 | 1.57897402e+01 1.51061114e+01 -8.83508899e+01 2 5.87193452e+01 -4.58542468e+01 -2.84354643e+01 | 5.87193452e+01 -4.58542468e+01 -2.84354643e+01 3 -6.75262721e+01 1.02997153e+02 -2.40690658e+01 | -6.75262721e+01 1.02997153e+02 -2.40690658e+01 4 4.68052260e+01 3.99942823e+01 -1.03675175e+02 | 4.68052260e+01 3.99942823e+01 -1.03675175e+02 5 6.19539990e+00 -4.04954863e+01 -8.25295578e+01 | 6.19539990e+00 -4.04954863e+01 -8.25295578e+01 6 -1.49841705e+01 1.48040772e+01 -2.84027623e+01 | -1.49841705e+01 1.48040772e+01 -2.84027623e+01 7 1.86223735e+01 -1.64247215e+02 -1.46980502e+02 | 1.86223735e+01 -1.64247215e+02 -1.46980502e+02 8 -4.98135194e+00 -9.03078308e+00 -7.22228224e+01 | -4.98135194e+00 -9.03078308e+00 -7.22228224e+01 9 -5.06773393e-01 -2.32440959e+01 -1.26490182e+02 | -5.06773393e-01 -2.32440959e+01 -1.26490182e+02 10 -8.34656251e+01 1.71835436e+01 -5.05545209e+01 | -8.34656251e+01 1.71835436e+01 -5.05545209e+01 11 -2.65371816e+01 -3.43048739e+01 1.93373045e+01 | -2.65371816e+01 -3.43048739e+01 1.93373045e+01 12 1.24383109e+01 -1.09616956e+01 -1.29347285e+02 | 1.24383109e+01 -1.09616956e+01 -1.29347285e+02 13 2.06675716e+01 -2.51792579e-01 -1.10765894e+02 | 2.06675716e+01 -2.51792579e-01 -1.10765894e+02 14 3.12398413e+01 5.08590669e+00 -4.89689250e+01 | 3.12398413e+01 5.08590669e+00 -4.89689250e+01 15 -9.58949716e+00 1.65878422e+00 -3.36666909e+01 | -9.58949716e+00 1.65878422e+00 -3.36666909e+01 16 -5.52471669e+01 1.32255637e+01 4.54174082e+01 | -5.52471669e+01 1.32255637e+01 4.54174082e+01 17 -2.92499108e+01 5.09460900e+01 3.50955797e+01 | -2.92499108e+01 5.09460900e+01 3.50955797e+01 18 -3.57697349e+00 -5.99823137e-01 1.16993898e+02 | -3.57697349e+00 -5.99823137e-01 1.16993898e+02 19 -3.05213054e+01 1.65296111e-02 5.50488298e+01 | -3.05213054e+01 1.65296111e-02 5.50488298e+01 20 6.87036811e+01 -9.74135952e+00 5.28415993e+01 | 6.87036811e+01 -9.74135952e+00 5.28415993e+01 21 4.41451090e+01 -1.15039108e+01 2.04077340e+01 | 4.41451090e+01 -1.15039108e+01 2.04077340e+01 22 3.25153902e+01 -4.60322786e+01 9.82644014e+01 | 3.25153902e+01 -4.60322786e+01 9.82644014e+01 23 2.61169494e+00 1.81133352e+01 1.28384930e+02 | 2.61169494e+00 1.81133352e+01 1.28384930e+02 24 2.81370477e+01 1.94688218e+00 1.63708795e+01 | 2.81370477e+01 1.94688218e+00 1.63708795e+01 25 -3.31006615e+01 -6.47958006e+01 6.84176841e+01 | -3.31006615e+01 -6.47958006e+01 6.84176841e+01 26 -1.37518133e+01 2.14456103e+01 1.03969496e+02 | -1.37518133e+01 2.14456103e+01 1.03969496e+02 27 -1.74118867e+01 -1.47752969e+01 6.12105912e+01 | -1.74118867e+01 -1.47752969e+01 6.12105912e+01 28 -1.11371461e+01 1.13207038e+02 1.44343613e+02 | -1.11371461e+01 1.13207038e+02 1.44343613e+02 29 1.04269800e+01 1.17640361e+01 5.48034849e+01 | 1.04269800e+01 1.17640361e+01 5.48034849e+01 30 2.78940360e+01 4.21227212e+00 9.19767498e+01 | 2.78940360e+01 4.21227212e+00 9.19767498e+01 31 2.14410925e+01 -4.73173955e+00 9.68983595e+01 | 2.14410925e+01 -4.73173955e+00 9.68983595e+01 32 -4.47651040e+01 4.88631835e+01 -1.35322806e+02 | -4.47651040e+01 4.88631835e+01 -1.35322806e+02 33 1.57897402e+01 1.51061114e+01 -8.83508899e+01 | 1.57897402e+01 1.51061114e+01 -8.83508899e+01 34 5.87193452e+01 -4.58542468e+01 -2.84354643e+01 | 5.87193452e+01 -4.58542468e+01 -2.84354643e+01 35 -6.75262721e+01 1.02997153e+02 -2.40690658e+01 | -6.75262721e+01 1.02997153e+02 -2.40690658e+01 36 4.68052260e+01 3.99942823e+01 -1.03675175e+02 | 4.68052260e+01 3.99942823e+01 -1.03675175e+02 37 6.19539990e+00 -4.04954863e+01 -8.25295578e+01 | 6.19539990e+00 -4.04954863e+01 -8.25295578e+01 38 -1.49841705e+01 1.48040772e+01 -2.84027623e+01 | -1.49841705e+01 1.48040772e+01 -2.84027623e+01 39 1.86223735e+01 -1.64247215e+02 -1.46980502e+02 | 1.86223735e+01 -1.64247215e+02 -1.46980502e+02 40 -4.98135194e+00 -9.03078308e+00 -7.22228224e+01 | -4.98135194e+00 -9.03078308e+00 -7.22228224e+01 41 -5.06773393e-01 -2.32440959e+01 -1.26490182e+02 | -5.06773393e-01 -2.32440959e+01 -1.26490182e+02 42 -8.34656251e+01 1.71835436e+01 -5.05545209e+01 | -8.34656251e+01 1.71835436e+01 -5.05545209e+01 43 -2.65371816e+01 -3.43048739e+01 1.93373045e+01 | -2.65371816e+01 -3.43048739e+01 1.93373045e+01 44 1.24383109e+01 -1.09616956e+01 -1.29347285e+02 | 1.24383109e+01 -1.09616956e+01 -1.29347285e+02 45 2.06675716e+01 -2.51792579e-01 -1.10765894e+02 | 2.06675716e+01 -2.51792579e-01 -1.10765894e+02 46 3.12398413e+01 5.08590669e+00 -4.89689250e+01 | 3.12398413e+01 5.08590669e+00 -4.89689250e+01 47 -9.58949716e+00 1.65878422e+00 -3.36666909e+01 | -9.58949716e+00 1.65878422e+00 -3.36666909e+01 48 -5.52471669e+01 1.32255637e+01 4.54174082e+01 | -5.52471669e+01 1.32255637e+01 4.54174082e+01 49 -2.92499108e+01 5.09460900e+01 3.50955797e+01 | -2.92499108e+01 5.09460900e+01 3.50955797e+01 50 -3.57697349e+00 -5.99823137e-01 1.16993898e+02 | -3.57697349e+00 -5.99823137e-01 1.16993898e+02 51 -3.05213054e+01 1.65296111e-02 5.50488298e+01 | -3.05213054e+01 1.65296111e-02 5.50488298e+01 52 6.87036811e+01 -9.74135952e+00 5.28415993e+01 | 6.87036811e+01 -9.74135952e+00 5.28415993e+01 53 4.41451090e+01 -1.15039108e+01 2.04077340e+01 | 4.41451090e+01 -1.15039108e+01 2.04077340e+01 54 3.25153902e+01 -4.60322786e+01 9.82644014e+01 | 3.25153902e+01 -4.60322786e+01 9.82644014e+01 55 2.61169494e+00 1.81133352e+01 1.28384930e+02 | 2.61169494e+00 1.81133352e+01 1.28384930e+02 56 2.81370477e+01 1.94688218e+00 1.63708795e+01 | 2.81370477e+01 1.94688218e+00 1.63708795e+01 57 -3.31006615e+01 -6.47958006e+01 6.84176841e+01 | -3.31006615e+01 -6.47958006e+01 6.84176841e+01 58 -1.37518133e+01 2.14456103e+01 1.03969496e+02 | -1.37518133e+01 2.14456103e+01 1.03969496e+02 59 -1.74118867e+01 -1.47752969e+01 6.12105912e+01 | -1.74118867e+01 -1.47752969e+01 6.12105912e+01 60 -1.11371461e+01 1.13207038e+02 1.44343613e+02 | -1.11371461e+01 1.13207038e+02 1.44343613e+02 61 1.04269800e+01 1.17640361e+01 5.48034849e+01 | 1.04269800e+01 1.17640361e+01 5.48034849e+01 62 2.78940360e+01 4.21227212e+00 9.19767498e+01 | 2.78940360e+01 4.21227212e+00 9.19767498e+01 63 2.14410925e+01 -4.73173955e+00 9.68983595e+01 | 2.14410925e+01 -4.73173955e+00 9.68983595e+01 64 -4.47651040e+01 4.88631835e+01 -1.35322806e+02 | -4.47651040e+01 4.88631835e+01 -1.35322806e+02 65 1.57897402e+01 1.51061114e+01 -8.83508899e+01 | 1.57897402e+01 1.51061114e+01 -8.83508899e+01 66 5.87193452e+01 -4.58542468e+01 -2.84354643e+01 | 5.87193452e+01 -4.58542468e+01 -2.84354643e+01 67 -6.75262721e+01 1.02997153e+02 -2.40690658e+01 | -6.75262721e+01 1.02997153e+02 -2.40690658e+01 68 4.68052260e+01 3.99942823e+01 -1.03675175e+02 | 4.68052260e+01 3.99942823e+01 -1.03675175e+02 69 6.19539990e+00 -4.04954863e+01 -8.25295578e+01 | 6.19539990e+00 -4.04954863e+01 -8.25295578e+01 70 -1.49841705e+01 1.48040772e+01 -2.84027623e+01 | -1.49841705e+01 1.48040772e+01 -2.84027623e+01 71 1.86223735e+01 -1.64247215e+02 -1.46980502e+02 | 1.86223735e+01 -1.64247215e+02 -1.46980502e+02 72 -4.98135194e+00 -9.03078308e+00 -7.22228224e+01 | -4.98135194e+00 -9.03078308e+00 -7.22228224e+01 73 -5.06773393e-01 -2.32440959e+01 -1.26490182e+02 | -5.06773393e-01 -2.32440959e+01 -1.26490182e+02 74 -8.34656251e+01 1.71835436e+01 -5.05545209e+01 | -8.34656251e+01 1.71835436e+01 -5.05545209e+01 75 -2.65371816e+01 -3.43048739e+01 1.93373045e+01 | -2.65371816e+01 -3.43048739e+01 1.93373045e+01 76 1.24383109e+01 -1.09616956e+01 -1.29347285e+02 | 1.24383109e+01 -1.09616956e+01 -1.29347285e+02 77 2.06675716e+01 -2.51792579e-01 -1.10765894e+02 | 2.06675716e+01 -2.51792579e-01 -1.10765894e+02 78 3.12398413e+01 5.08590669e+00 -4.89689250e+01 | 3.12398413e+01 5.08590669e+00 -4.89689250e+01 79 -9.58949716e+00 1.65878422e+00 -3.36666909e+01 | -9.58949716e+00 1.65878422e+00 -3.36666909e+01 80 -5.52471669e+01 1.32255637e+01 4.54174082e+01 | -5.52471669e+01 1.32255637e+01 4.54174082e+01 81 -2.92499108e+01 5.09460900e+01 3.50955797e+01 | -2.92499108e+01 5.09460900e+01 3.50955797e+01 82 -3.57697349e+00 -5.99823137e-01 1.16993898e+02 | -3.57697349e+00 -5.99823137e-01 1.16993898e+02 83 -3.05213054e+01 1.65296111e-02 5.50488298e+01 | -3.05213054e+01 1.65296111e-02 5.50488298e+01 84 6.87036811e+01 -9.74135952e+00 5.28415993e+01 | 6.87036811e+01 -9.74135952e+00 5.28415993e+01 85 4.41451090e+01 -1.15039108e+01 2.04077340e+01 | 4.41451090e+01 -1.15039108e+01 2.04077340e+01 86 3.25153902e+01 -4.60322786e+01 9.82644014e+01 | 3.25153902e+01 -4.60322786e+01 9.82644014e+01 87 2.61169494e+00 1.81133352e+01 1.28384930e+02 | 2.61169494e+00 1.81133352e+01 1.28384930e+02 88 2.81370477e+01 1.94688218e+00 1.63708795e+01 | 2.81370477e+01 1.94688218e+00 1.63708795e+01 89 -3.31006615e+01 -6.47958006e+01 6.84176841e+01 | -3.31006615e+01 -6.47958006e+01 6.84176841e+01 90 -1.37518133e+01 2.14456103e+01 1.03969496e+02 | -1.37518133e+01 2.14456103e+01 1.03969496e+02 91 -1.74118867e+01 -1.47752969e+01 6.12105912e+01 | -1.74118867e+01 -1.47752969e+01 6.12105912e+01 92 -1.11371461e+01 1.13207038e+02 1.44343613e+02 | -1.11371461e+01 1.13207038e+02 1.44343613e+02 93 1.04269800e+01 1.17640361e+01 5.48034849e+01 | 1.04269800e+01 1.17640361e+01 5.48034849e+01 94 2.78940360e+01 4.21227212e+00 9.19767498e+01 | 2.78940360e+01 4.21227212e+00 9.19767498e+01 95 2.14410925e+01 -4.73173955e+00 9.68983595e+01 | 2.14410925e+01 -4.73173955e+00 9.68983595e+01 96 -4.47651040e+01 4.88631835e+01 -1.35322806e+02 | -4.47651040e+01 4.88631835e+01 -1.35322806e+02 97 1.57897402e+01 1.51061114e+01 -8.83508899e+01 | 1.57897402e+01 1.51061114e+01 -8.83508899e+01 98 5.87193452e+01 -4.58542468e+01 -2.84354643e+01 | 5.87193452e+01 -4.58542468e+01 -2.84354643e+01 99 -6.75262721e+01 1.02997153e+02 -2.40690658e+01 | -6.75262721e+01 1.02997153e+02 -2.40690658e+01 100 4.68052260e+01 3.99942823e+01 -1.03675175e+02 | 4.68052260e+01 3.99942823e+01 -1.03675175e+02 101 6.19539990e+00 -4.04954863e+01 -8.25295578e+01 | 6.19539990e+00 -4.04954863e+01 -8.25295578e+01 102 -1.49841705e+01 1.48040772e+01 -2.84027623e+01 | -1.49841705e+01 1.48040772e+01 -2.84027623e+01 103 1.86223735e+01 -1.64247215e+02 -1.46980502e+02 | 1.86223735e+01 -1.64247215e+02 -1.46980502e+02 104 -4.98135194e+00 -9.03078308e+00 -7.22228224e+01 | -4.98135194e+00 -9.03078308e+00 -7.22228224e+01 105 -5.06773393e-01 -2.32440959e+01 -1.26490182e+02 | -5.06773393e-01 -2.32440959e+01 -1.26490182e+02 106 -8.34656251e+01 1.71835436e+01 -5.05545209e+01 | -8.34656251e+01 1.71835436e+01 -5.05545209e+01 107 -2.65371816e+01 -3.43048739e+01 1.93373045e+01 | -2.65371816e+01 -3.43048739e+01 1.93373045e+01 108 1.24383109e+01 -1.09616956e+01 -1.29347285e+02 | 1.24383109e+01 -1.09616956e+01 -1.29347285e+02 109 2.06675716e+01 -2.51792579e-01 -1.10765894e+02 | 2.06675716e+01 -2.51792579e-01 -1.10765894e+02 110 3.12398413e+01 5.08590669e+00 -4.89689250e+01 | 3.12398413e+01 5.08590669e+00 -4.89689250e+01 111 -9.58949716e+00 1.65878422e+00 -3.36666909e+01 | -9.58949716e+00 1.65878422e+00 -3.36666909e+01 112 -5.52471669e+01 1.32255637e+01 4.54174082e+01 | -5.52471669e+01 1.32255637e+01 4.54174082e+01 113 -2.92499108e+01 5.09460900e+01 3.50955797e+01 | -2.92499108e+01 5.09460900e+01 3.50955797e+01 114 -3.57697349e+00 -5.99823137e-01 1.16993898e+02 | -3.57697349e+00 -5.99823137e-01 1.16993898e+02 115 -3.05213054e+01 1.65296111e-02 5.50488298e+01 | -3.05213054e+01 1.65296111e-02 5.50488298e+01 116 6.87036811e+01 -9.74135952e+00 5.28415993e+01 | 6.87036811e+01 -9.74135952e+00 5.28415993e+01 117 4.41451090e+01 -1.15039108e+01 2.04077340e+01 | 4.41451090e+01 -1.15039108e+01 2.04077340e+01 118 3.25153902e+01 -4.60322786e+01 9.82644014e+01 | 3.25153902e+01 -4.60322786e+01 9.82644014e+01 119 2.61169494e+00 1.81133352e+01 1.28384930e+02 | 2.61169494e+00 1.81133352e+01 1.28384930e+02 120 2.81370477e+01 1.94688218e+00 1.63708795e+01 | 2.81370477e+01 1.94688218e+00 1.63708795e+01 121 -3.31006615e+01 -6.47958006e+01 6.84176841e+01 | -3.31006615e+01 -6.47958006e+01 6.84176841e+01 122 -1.37518133e+01 2.14456103e+01 1.03969496e+02 | -1.37518133e+01 2.14456103e+01 1.03969496e+02 123 -1.74118867e+01 -1.47752969e+01 6.12105912e+01 | -1.74118867e+01 -1.47752969e+01 6.12105912e+01 124 -1.11371461e+01 1.13207038e+02 1.44343613e+02 | -1.11371461e+01 1.13207038e+02 1.44343613e+02 125 1.04269800e+01 1.17640361e+01 5.48034849e+01 | 1.04269800e+01 1.17640361e+01 5.48034849e+01 126 2.78940360e+01 4.21227212e+00 9.19767498e+01 | 2.78940360e+01 4.21227212e+00 9.19767498e+01 127 2.14410925e+01 -4.73173955e+00 9.68983595e+01 | 2.14410925e+01 -4.73173955e+00 9.68983595e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = TFT (Configuration in file "config-CdHgSSeTeZn-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)) = 7966.41548424 2^p V(r_1,...,r_N) = 7966.41548424 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 1.72278570e+01 -8.32900621e+01 2.60356903e+01 | 1.72278570e+01 -8.32900621e+01 2.60356903e+01 1 -2.87924414e+01 -5.95045563e+01 -1.27473327e+00 | -2.87924414e+01 -5.95045563e+01 -1.27473327e+00 2 3.29995276e+00 -1.06863171e+02 1.76240069e+01 | 3.29995276e+00 -1.06863171e+02 1.76240069e+01 3 -3.44061700e+01 -8.81395615e+01 -1.35409120e+01 | -3.44061700e+01 -8.81395615e+01 -1.35409120e+01 4 1.09362269e+00 -1.31500375e+02 8.40886337e+01 | 1.09362269e+00 -1.31500375e+02 8.40886337e+01 5 3.89686353e+01 -8.19215960e+00 3.13282747e+01 | 3.89686353e+01 -8.19215960e+00 3.13282747e+01 6 -3.29333382e+00 -8.63863344e+01 -3.03414932e+00 | -3.29333382e+00 -8.63863344e+01 -3.03414932e+00 7 1.83072375e+01 -4.37121221e+01 4.61633038e+01 | 1.83072375e+01 -4.37121221e+01 4.61633038e+01 8 -4.24996672e+01 3.27090604e+01 -3.60485285e+01 | -4.24996672e+01 3.27090604e+01 -3.60485285e+01 9 -3.21761480e+01 1.52318229e+02 9.22119524e+00 | -3.21761480e+01 1.52318229e+02 9.22119524e+00 10 4.33768142e+01 3.83674815e+01 2.34108622e+01 | 4.33768142e+01 3.83674815e+01 2.34108622e+01 11 -1.70606185e+01 1.10354262e+02 -1.46529813e+01 | -1.70606185e+01 1.10354262e+02 -1.46529813e+01 12 6.70797238e+01 3.64679528e+01 7.12298790e+01 | 6.70797238e+01 3.64679528e+01 7.12298790e+01 13 2.97293647e+01 7.03812906e+01 -4.17726855e+00 | 2.97293647e+01 7.03812906e+01 -4.17726855e+00 14 -5.52111219e+01 3.16041539e+01 -2.98863190e+01 | -5.52111219e+01 3.16041539e+01 -2.98863190e+01 15 1.74766093e+01 9.09686851e+01 2.48239791e+01 | 1.74766093e+01 9.09686851e+01 2.48239791e+01 16 -2.36162995e+00 -1.05705112e+02 -4.01807265e+01 | -2.36162995e+00 -1.05705112e+02 -4.01807265e+01 17 -1.12514648e+01 -3.47340230e+01 -4.48202245e+01 | -1.12514648e+01 -3.47340230e+01 -4.48202245e+01 18 -1.82016483e+01 -1.05563689e+02 -1.62659058e+00 | -1.82016483e+01 -1.05563689e+02 -1.62659058e+00 19 1.56822842e+01 -3.04067932e+01 2.37529052e+01 | 1.56822842e+01 -3.04067932e+01 2.37529052e+01 20 -2.23404260e+01 -1.11845956e+02 -9.54937532e+01 | -2.23404260e+01 -1.11845956e+02 -9.54937532e+01 21 -1.89779801e+01 -7.07217713e+00 -3.44648969e+01 | -1.89779801e+01 -7.07217713e+00 -3.44648969e+01 22 3.92223880e+01 -1.45302428e+02 1.36359591e+01 | 3.92223880e+01 -1.45302428e+02 1.36359591e+01 23 2.65191419e+01 -3.72368629e+01 -1.27938025e+01 | 2.65191419e+01 -3.72368629e+01 -1.27938025e+01 24 -1.55185135e+01 7.87708190e+01 8.46009523e+01 | -1.55185135e+01 7.87708190e+01 8.46009523e+01 25 -5.52913369e+01 1.51233730e+02 -2.40995679e+01 | -5.52913369e+01 1.51233730e+02 -2.40995679e+01 26 -6.33554521e+01 6.95042080e+01 -6.41121058e+01 | -6.33554521e+01 6.95042080e+01 -6.41121058e+01 27 -4.62441758e+01 8.77264596e+01 -2.51339958e+01 | -4.62441758e+01 8.77264596e+01 -2.51339958e+01 28 6.02548459e+01 -7.81146934e+00 -2.46028119e+01 | 6.02548459e+01 -7.81146934e+00 -2.46028119e+01 29 1.13649792e+01 8.67237335e+01 2.52149876e+01 | 1.13649792e+01 8.67237335e+01 2.52149876e+01 30 5.60969853e+01 4.42513092e+01 1.78285536e+00 | 5.60969853e+01 4.42513092e+01 1.78285536e+00 31 2.12816863e+01 1.11885478e+02 -1.29701169e+01 | 2.12816863e+01 1.11885478e+02 -1.29701169e+01 32 1.72278570e+01 -8.32900621e+01 2.60356903e+01 | 1.72278570e+01 -8.32900621e+01 2.60356903e+01 33 -2.87924414e+01 -5.95045563e+01 -1.27473327e+00 | -2.87924414e+01 -5.95045563e+01 -1.27473327e+00 34 3.29995276e+00 -1.06863171e+02 1.76240069e+01 | 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1.11885478e+02 -1.29701169e+01 | 2.12816863e+01 1.11885478e+02 -1.29701169e+01 96 1.72278570e+01 -8.32900621e+01 2.60356903e+01 | 1.72278570e+01 -8.32900621e+01 2.60356903e+01 97 -2.87924414e+01 -5.95045563e+01 -1.27473327e+00 | -2.87924414e+01 -5.95045563e+01 -1.27473327e+00 98 3.29995276e+00 -1.06863171e+02 1.76240069e+01 | 3.29995276e+00 -1.06863171e+02 1.76240069e+01 99 -3.44061700e+01 -8.81395615e+01 -1.35409120e+01 | -3.44061700e+01 -8.81395615e+01 -1.35409120e+01 100 1.09362269e+00 -1.31500375e+02 8.40886337e+01 | 1.09362269e+00 -1.31500375e+02 8.40886337e+01 101 3.89686353e+01 -8.19215960e+00 3.13282747e+01 | 3.89686353e+01 -8.19215960e+00 3.13282747e+01 102 -3.29333382e+00 -8.63863344e+01 -3.03414932e+00 | -3.29333382e+00 -8.63863344e+01 -3.03414932e+00 103 1.83072375e+01 -4.37121221e+01 4.61633038e+01 | 1.83072375e+01 -4.37121221e+01 4.61633038e+01 104 -4.24996672e+01 3.27090604e+01 -3.60485285e+01 | -4.24996672e+01 3.27090604e+01 -3.60485285e+01 105 -3.21761480e+01 1.52318229e+02 9.22119524e+00 | -3.21761480e+01 1.52318229e+02 9.22119524e+00 106 4.33768142e+01 3.83674815e+01 2.34108622e+01 | 4.33768142e+01 3.83674815e+01 2.34108622e+01 107 -1.70606185e+01 1.10354262e+02 -1.46529813e+01 | -1.70606185e+01 1.10354262e+02 -1.46529813e+01 108 6.70797238e+01 3.64679528e+01 7.12298790e+01 | 6.70797238e+01 3.64679528e+01 7.12298790e+01 109 2.97293647e+01 7.03812906e+01 -4.17726855e+00 | 2.97293647e+01 7.03812906e+01 -4.17726855e+00 110 -5.52111219e+01 3.16041539e+01 -2.98863190e+01 | -5.52111219e+01 3.16041539e+01 -2.98863190e+01 111 1.74766093e+01 9.09686851e+01 2.48239791e+01 | 1.74766093e+01 9.09686851e+01 2.48239791e+01 112 -2.36162995e+00 -1.05705112e+02 -4.01807265e+01 | -2.36162995e+00 -1.05705112e+02 -4.01807265e+01 113 -1.12514648e+01 -3.47340230e+01 -4.48202245e+01 | -1.12514648e+01 -3.47340230e+01 -4.48202245e+01 114 -1.82016483e+01 -1.05563689e+02 -1.62659058e+00 | -1.82016483e+01 -1.05563689e+02 -1.62659058e+00 115 1.56822842e+01 -3.04067932e+01 2.37529052e+01 | 1.56822842e+01 -3.04067932e+01 2.37529052e+01 116 -2.23404260e+01 -1.11845956e+02 -9.54937532e+01 | -2.23404260e+01 -1.11845956e+02 -9.54937532e+01 117 -1.89779801e+01 -7.07217713e+00 -3.44648969e+01 | -1.89779801e+01 -7.07217713e+00 -3.44648969e+01 118 3.92223880e+01 -1.45302428e+02 1.36359591e+01 | 3.92223880e+01 -1.45302428e+02 1.36359591e+01 119 2.65191419e+01 -3.72368629e+01 -1.27938025e+01 | 2.65191419e+01 -3.72368629e+01 -1.27938025e+01 120 -1.55185135e+01 7.87708190e+01 8.46009523e+01 | -1.55185135e+01 7.87708190e+01 8.46009523e+01 121 -5.52913369e+01 1.51233730e+02 -2.40995679e+01 | -5.52913369e+01 1.51233730e+02 -2.40995679e+01 122 -6.33554521e+01 6.95042080e+01 -6.41121058e+01 | -6.33554521e+01 6.95042080e+01 -6.41121058e+01 123 -4.62441758e+01 8.77264596e+01 -2.51339958e+01 | -4.62441758e+01 8.77264596e+01 -2.51339958e+01 124 6.02548459e+01 -7.81146934e+00 -2.46028119e+01 | 6.02548459e+01 -7.81146934e+00 -2.46028119e+01 125 1.13649792e+01 8.67237335e+01 2.52149876e+01 | 1.13649792e+01 8.67237335e+01 2.52149876e+01 126 5.60969853e+01 4.42513092e+01 1.78285536e+00 | 5.60969853e+01 4.42513092e+01 1.78285536e+00 127 2.12816863e+01 1.11885478e+02 -1.29701169e+01 | 2.12816863e+01 1.11885478e+02 -1.29701169e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = TFF (Configuration in file "config-CdHgSSeTeZn-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)) = 2709.83599384 2^p V(r_1,...,r_N) = 2709.83599384 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 5.24747148e+01 -6.76086925e+01 -6.91027734e+01 | 5.24747148e+01 -6.76086925e+01 -6.91027734e+01 1 8.70211030e-01 -3.74072295e+01 -9.33181480e+01 | 8.70211030e-01 -3.74072295e+01 -9.33181480e+01 2 7.83500343e+00 -5.14971895e+01 6.03320892e+00 | 7.83500343e+00 -5.14971895e+01 6.03320892e+00 3 4.80797177e+01 -5.26239769e+01 2.13575389e+01 | 4.80797177e+01 -5.26239769e+01 2.13575389e+01 4 -1.20139795e+01 -4.74977487e+01 -4.18812305e+01 | -1.20139795e+01 -4.74977487e+01 -4.18812305e+01 5 -1.86271032e+01 -3.53817963e+01 -1.24333476e+02 | -1.86271032e+01 -3.53817963e+01 -1.24333476e+02 6 -1.13905927e+01 -1.29305158e+02 -1.41618780e+01 | -1.13905927e+01 -1.29305158e+02 -1.41618780e+01 7 -2.65887812e-01 -8.26009432e+01 1.23772566e+01 | -2.65887812e-01 -8.26009432e+01 1.23772566e+01 8 9.92965493e+01 4.87048962e+01 -1.70729363e+02 | 9.92965493e+01 4.87048962e+01 -1.70729363e+02 9 -9.77381920e+01 9.04819055e+01 -1.33586350e+02 | -9.77381920e+01 9.04819055e+01 -1.33586350e+02 10 -3.19511951e+01 5.32141471e-01 -1.94066368e+01 | -3.19511951e+01 5.32141471e-01 -1.94066368e+01 11 -3.70574507e+01 1.24461143e+02 -3.27644254e+01 | -3.70574507e+01 1.24461143e+02 -3.27644254e+01 12 6.53407677e+00 3.79304030e+01 -1.18318946e+02 | 6.53407677e+00 3.79304030e+01 -1.18318946e+02 13 2.20525248e+01 9.43267015e+01 -6.32174521e+01 | 2.20525248e+01 9.43267015e+01 -6.32174521e+01 14 -9.42228400e+01 4.20600461e+01 8.17655256e+01 | -9.42228400e+01 4.20600461e+01 8.17655256e+01 15 9.38290274e+01 1.29086042e+02 5.29414861e+01 | 9.38290274e+01 1.29086042e+02 5.29414861e+01 16 3.33873467e+01 -6.82958400e+01 4.26198802e+01 | 3.33873467e+01 -6.82958400e+01 4.26198802e+01 17 -3.04364574e+01 -6.39156057e+01 2.30748653e+01 | -3.04364574e+01 -6.39156057e+01 2.30748653e+01 18 -7.13987993e+00 -2.04546601e+01 1.55490073e+01 | -7.13987993e+00 -2.04546601e+01 1.55490073e+01 19 3.77076777e+01 -4.74487762e+01 5.19426522e+01 | 3.77076777e+01 -4.74487762e+01 5.19426522e+01 20 -5.58155947e+01 -6.90943270e+01 3.39982220e+01 | -5.58155947e+01 -6.90943270e+01 3.39982220e+01 21 1.61926784e+01 -2.28648730e+01 4.06070553e+01 | 1.61926784e+01 -2.28648730e+01 4.06070553e+01 22 9.10398728e+00 -4.44045153e+01 3.25642700e+01 | 9.10398728e+00 -4.44045153e+01 3.25642700e+01 23 -3.71717504e+01 -5.66944134e+01 8.63761672e+01 | -3.71717504e+01 -5.66944134e+01 8.63761672e+01 24 -3.61528602e+00 -5.09288856e+00 5.34966099e+01 | -3.61528602e+00 -5.09288856e+00 5.34966099e+01 25 -2.05205072e+01 8.37832681e+01 2.42376005e+01 | -2.05205072e+01 8.37832681e+01 2.42376005e+01 26 -2.48965149e+01 6.93791403e+00 7.30837589e+01 | -2.48965149e+01 6.93791403e+00 7.30837589e+01 27 2.31117482e+01 4.19662567e+01 4.41915231e+01 | 2.31117482e+01 4.19662567e+01 4.41915231e+01 28 2.26141698e+01 -1.14935752e+01 4.02885681e+01 | 2.26141698e+01 -1.14935752e+01 4.02885681e+01 29 2.54711051e+01 9.39877517e+01 -1.62842904e+01 | 2.54711051e+01 9.39877517e+01 -1.62842904e+01 30 4.04068017e+00 4.21375737e+01 8.80242293e+01 | 4.04068017e+00 4.21375737e+01 8.80242293e+01 31 -1.97379871e+01 7.72861655e+01 7.25755441e+01 | -1.97379871e+01 7.72861655e+01 7.25755441e+01 32 5.24747148e+01 -6.76086925e+01 -6.91027734e+01 | 5.24747148e+01 -6.76086925e+01 -6.91027734e+01 33 8.70211030e-01 -3.74072295e+01 -9.33181480e+01 | 8.70211030e-01 -3.74072295e+01 -9.33181480e+01 34 7.83500343e+00 -5.14971895e+01 6.03320892e+00 | 7.83500343e+00 -5.14971895e+01 6.03320892e+00 35 4.80797177e+01 -5.26239769e+01 2.13575389e+01 | 4.80797177e+01 -5.26239769e+01 2.13575389e+01 36 -1.20139795e+01 -4.74977487e+01 -4.18812305e+01 | -1.20139795e+01 -4.74977487e+01 -4.18812305e+01 37 -1.86271032e+01 -3.53817963e+01 -1.24333476e+02 | -1.86271032e+01 -3.53817963e+01 -1.24333476e+02 38 -1.13905927e+01 -1.29305158e+02 -1.41618780e+01 | -1.13905927e+01 -1.29305158e+02 -1.41618780e+01 39 -2.65887812e-01 -8.26009432e+01 1.23772566e+01 | -2.65887812e-01 -8.26009432e+01 1.23772566e+01 40 9.92965493e+01 4.87048962e+01 -1.70729363e+02 | 9.92965493e+01 4.87048962e+01 -1.70729363e+02 41 -9.77381920e+01 9.04819055e+01 -1.33586350e+02 | -9.77381920e+01 9.04819055e+01 -1.33586350e+02 42 -3.19511951e+01 5.32141471e-01 -1.94066368e+01 | -3.19511951e+01 5.32141471e-01 -1.94066368e+01 43 -3.70574507e+01 1.24461143e+02 -3.27644254e+01 | -3.70574507e+01 1.24461143e+02 -3.27644254e+01 44 6.53407677e+00 3.79304030e+01 -1.18318946e+02 | 6.53407677e+00 3.79304030e+01 -1.18318946e+02 45 2.20525248e+01 9.43267015e+01 -6.32174521e+01 | 2.20525248e+01 9.43267015e+01 -6.32174521e+01 46 -9.42228400e+01 4.20600461e+01 8.17655256e+01 | -9.42228400e+01 4.20600461e+01 8.17655256e+01 47 9.38290274e+01 1.29086042e+02 5.29414861e+01 | 9.38290274e+01 1.29086042e+02 5.29414861e+01 48 3.33873467e+01 -6.82958400e+01 4.26198802e+01 | 3.33873467e+01 -6.82958400e+01 4.26198802e+01 49 -3.04364574e+01 -6.39156057e+01 2.30748653e+01 | -3.04364574e+01 -6.39156057e+01 2.30748653e+01 50 -7.13987993e+00 -2.04546601e+01 1.55490073e+01 | -7.13987993e+00 -2.04546601e+01 1.55490073e+01 51 3.77076777e+01 -4.74487762e+01 5.19426522e+01 | 3.77076777e+01 -4.74487762e+01 5.19426522e+01 52 -5.58155947e+01 -6.90943270e+01 3.39982220e+01 | -5.58155947e+01 -6.90943270e+01 3.39982220e+01 53 1.61926784e+01 -2.28648730e+01 4.06070553e+01 | 1.61926784e+01 -2.28648730e+01 4.06070553e+01 54 9.10398728e+00 -4.44045153e+01 3.25642700e+01 | 9.10398728e+00 -4.44045153e+01 3.25642700e+01 55 -3.71717504e+01 -5.66944134e+01 8.63761672e+01 | -3.71717504e+01 -5.66944134e+01 8.63761672e+01 56 -3.61528602e+00 -5.09288856e+00 5.34966099e+01 | -3.61528602e+00 -5.09288856e+00 5.34966099e+01 57 -2.05205072e+01 8.37832681e+01 2.42376005e+01 | -2.05205072e+01 8.37832681e+01 2.42376005e+01 58 -2.48965149e+01 6.93791403e+00 7.30837589e+01 | -2.48965149e+01 6.93791403e+00 7.30837589e+01 59 2.31117482e+01 4.19662567e+01 4.41915231e+01 | 2.31117482e+01 4.19662567e+01 4.41915231e+01 60 2.26141698e+01 -1.14935752e+01 4.02885681e+01 | 2.26141698e+01 -1.14935752e+01 4.02885681e+01 61 2.54711051e+01 9.39877517e+01 -1.62842904e+01 | 2.54711051e+01 9.39877517e+01 -1.62842904e+01 62 4.04068017e+00 4.21375737e+01 8.80242293e+01 | 4.04068017e+00 4.21375737e+01 8.80242293e+01 63 -1.97379871e+01 7.72861655e+01 7.25755441e+01 | -1.97379871e+01 7.72861655e+01 7.25755441e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = FTT (Configuration in file "config-CdHgSSeTeZn-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)) = 6853.02674915 2^p V(r_1,...,r_N) = 6853.02674915 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 -6.95262552e+01 -1.29617498e+01 -4.26742546e+00 | -6.95262552e+01 -1.29617498e+01 -4.26742546e+00 1 -4.25183782e+01 6.06969799e+00 -1.08331645e+01 | -4.25183782e+01 6.06969799e+00 -1.08331645e+01 2 -2.30132148e+01 -2.87511016e+01 -2.33142087e+01 | -2.30132148e+01 -2.87511016e+01 -2.33142087e+01 3 -1.05463314e+02 1.39699984e+01 6.04714878e-01 | -1.05463314e+02 1.39699984e+01 6.04714878e-01 4 2.29342882e+01 -5.59310607e+01 -1.34794825e+01 | 2.29342882e+01 -5.59310607e+01 -1.34794825e+01 5 1.02401862e+02 -6.65829429e+00 4.20818879e+01 | 1.02401862e+02 -6.65829429e+00 4.20818879e+01 6 6.11874131e+01 -4.81428123e+01 -7.39987797e+00 | 6.11874131e+01 -4.81428123e+01 -7.39987797e+00 7 6.73873455e+01 -8.44529728e+01 -1.35964403e+02 | 6.73873455e+01 -8.44529728e+01 -1.35964403e+02 8 -7.64413326e+01 1.05743465e+01 1.26636939e+01 | -7.64413326e+01 1.05743465e+01 1.26636939e+01 9 -2.33209855e+01 1.08587991e+01 -6.56042308e+00 | -2.33209855e+01 1.08587991e+01 -6.56042308e+00 10 -5.80522186e+01 5.52049979e+01 -2.25954707e+01 | -5.80522186e+01 5.52049979e+01 -2.25954707e+01 11 -7.98031962e+01 -1.57262230e+01 -4.11327709e+00 | -7.98031962e+01 -1.57262230e+01 -4.11327709e+00 12 6.05810764e+01 1.91795232e+01 4.08461774e+00 | 6.05810764e+01 1.91795232e+01 4.08461774e+00 13 4.92675033e+01 6.24058492e+00 1.12858717e+01 | 4.92675033e+01 6.24058492e+00 1.12858717e+01 14 1.71139856e+02 7.25158446e+01 -5.18139505e+01 | 1.71139856e+02 7.25158446e+01 -5.18139505e+01 15 2.30001697e+01 2.68993638e+01 1.04021579e+01 | 2.30001697e+01 2.68993638e+01 1.04021579e+01 16 -1.01483507e+02 -4.73467432e+00 1.30834324e+01 | -1.01483507e+02 -4.73467432e+00 1.30834324e+01 17 -9.52770471e+01 -2.64618064e+01 6.33990234e+01 | -9.52770471e+01 -2.64618064e+01 6.33990234e+01 18 -2.22795503e+01 -1.72334034e+01 1.21278325e+01 | -2.22795503e+01 -1.72334034e+01 1.21278325e+01 19 -1.06139771e+02 -1.04812207e+01 2.58812221e+01 | -1.06139771e+02 -1.04812207e+01 2.58812221e+01 20 1.31430375e+01 -6.69631668e+01 4.07807725e+00 | 1.31430375e+01 -6.69631668e+01 4.07807725e+00 21 1.26031197e+02 -8.02603860e+00 -1.27081775e+01 | 1.26031197e+02 -8.02603860e+00 -1.27081775e+01 22 9.27740195e+01 -5.02077561e+01 8.37453597e+00 | 9.27740195e+01 -5.02077561e+01 8.37453597e+00 23 1.70513098e+01 -2.23117549e+01 2.69413988e+01 | 1.70513098e+01 -2.23117549e+01 2.69413988e+01 24 -7.57977652e+01 2.52646851e+01 -1.88356556e+01 | -7.57977652e+01 2.52646851e+01 -1.88356556e+01 25 -2.32743626e+01 4.45768875e+01 -2.73161405e+01 | -2.32743626e+01 4.45768875e+01 -2.73161405e+01 26 -3.24267431e+01 6.51449038e+00 5.42654081e+01 | -3.24267431e+01 6.51449038e+00 5.42654081e+01 27 -9.12947516e+01 -6.26277552e+00 1.33517831e+01 | -9.12947516e+01 -6.26277552e+00 1.33517831e+01 28 1.32163088e+01 9.94037096e+01 2.53080645e+01 | 1.32163088e+01 9.94037096e+01 2.53080645e+01 29 6.14979548e+01 2.59661558e+01 -1.25645407e+01 | 6.14979548e+01 2.59661558e+01 -1.25645407e+01 30 1.16749847e+02 4.05074944e+01 4.04324803e+01 | 1.16749847e+02 4.05074944e+01 4.04324803e+01 31 2.77492031e+01 1.56023205e+00 -1.66000047e+01 | 2.77492031e+01 1.56023205e+00 -1.66000047e+01 32 -6.95262552e+01 -1.29617498e+01 -4.26742546e+00 | -6.95262552e+01 -1.29617498e+01 -4.26742546e+00 33 -4.25183782e+01 6.06969799e+00 -1.08331645e+01 | -4.25183782e+01 6.06969799e+00 -1.08331645e+01 34 -2.30132148e+01 -2.87511016e+01 -2.33142087e+01 | -2.30132148e+01 -2.87511016e+01 -2.33142087e+01 35 -1.05463314e+02 1.39699984e+01 6.04714878e-01 | -1.05463314e+02 1.39699984e+01 6.04714878e-01 36 2.29342882e+01 -5.59310607e+01 -1.34794825e+01 | 2.29342882e+01 -5.59310607e+01 -1.34794825e+01 37 1.02401862e+02 -6.65829429e+00 4.20818879e+01 | 1.02401862e+02 -6.65829429e+00 4.20818879e+01 38 6.11874131e+01 -4.81428123e+01 -7.39987797e+00 | 6.11874131e+01 -4.81428123e+01 -7.39987797e+00 39 6.73873455e+01 -8.44529728e+01 -1.35964403e+02 | 6.73873455e+01 -8.44529728e+01 -1.35964403e+02 40 -7.64413326e+01 1.05743465e+01 1.26636939e+01 | -7.64413326e+01 1.05743465e+01 1.26636939e+01 41 -2.33209855e+01 1.08587991e+01 -6.56042308e+00 | -2.33209855e+01 1.08587991e+01 -6.56042308e+00 42 -5.80522186e+01 5.52049979e+01 -2.25954707e+01 | -5.80522186e+01 5.52049979e+01 -2.25954707e+01 43 -7.98031962e+01 -1.57262230e+01 -4.11327709e+00 | -7.98031962e+01 -1.57262230e+01 -4.11327709e+00 44 6.05810764e+01 1.91795232e+01 4.08461774e+00 | 6.05810764e+01 1.91795232e+01 4.08461774e+00 45 4.92675033e+01 6.24058492e+00 1.12858717e+01 | 4.92675033e+01 6.24058492e+00 1.12858717e+01 46 1.71139856e+02 7.25158446e+01 -5.18139505e+01 | 1.71139856e+02 7.25158446e+01 -5.18139505e+01 47 2.30001697e+01 2.68993638e+01 1.04021579e+01 | 2.30001697e+01 2.68993638e+01 1.04021579e+01 48 -1.01483507e+02 -4.73467432e+00 1.30834324e+01 | -1.01483507e+02 -4.73467432e+00 1.30834324e+01 49 -9.52770471e+01 -2.64618064e+01 6.33990234e+01 | -9.52770471e+01 -2.64618064e+01 6.33990234e+01 50 -2.22795503e+01 -1.72334034e+01 1.21278325e+01 | -2.22795503e+01 -1.72334034e+01 1.21278325e+01 51 -1.06139771e+02 -1.04812207e+01 2.58812221e+01 | -1.06139771e+02 -1.04812207e+01 2.58812221e+01 52 1.31430375e+01 -6.69631668e+01 4.07807725e+00 | 1.31430375e+01 -6.69631668e+01 4.07807725e+00 53 1.26031197e+02 -8.02603860e+00 -1.27081775e+01 | 1.26031197e+02 -8.02603860e+00 -1.27081775e+01 54 9.27740195e+01 -5.02077561e+01 8.37453597e+00 | 9.27740195e+01 -5.02077561e+01 8.37453597e+00 55 1.70513098e+01 -2.23117549e+01 2.69413988e+01 | 1.70513098e+01 -2.23117549e+01 2.69413988e+01 56 -7.57977652e+01 2.52646851e+01 -1.88356556e+01 | -7.57977652e+01 2.52646851e+01 -1.88356556e+01 57 -2.32743626e+01 4.45768875e+01 -2.73161405e+01 | -2.32743626e+01 4.45768875e+01 -2.73161405e+01 58 -3.24267431e+01 6.51449038e+00 5.42654081e+01 | -3.24267431e+01 6.51449038e+00 5.42654081e+01 59 -9.12947516e+01 -6.26277552e+00 1.33517831e+01 | -9.12947516e+01 -6.26277552e+00 1.33517831e+01 60 1.32163088e+01 9.94037096e+01 2.53080645e+01 | 1.32163088e+01 9.94037096e+01 2.53080645e+01 61 6.14979548e+01 2.59661558e+01 -1.25645407e+01 | 6.14979548e+01 2.59661558e+01 -1.25645407e+01 62 1.16749847e+02 4.05074944e+01 4.04324803e+01 | 1.16749847e+02 4.05074944e+01 4.04324803e+01 63 2.77492031e+01 1.56023205e+00 -1.66000047e+01 | 2.77492031e+01 1.56023205e+00 -1.66000047e+01 64 -6.95262552e+01 -1.29617498e+01 -4.26742546e+00 | -6.95262552e+01 -1.29617498e+01 -4.26742546e+00 65 -4.25183782e+01 6.06969799e+00 -1.08331645e+01 | -4.25183782e+01 6.06969799e+00 -1.08331645e+01 66 -2.30132148e+01 -2.87511016e+01 -2.33142087e+01 | -2.30132148e+01 -2.87511016e+01 -2.33142087e+01 67 -1.05463314e+02 1.39699984e+01 6.04714878e-01 | -1.05463314e+02 1.39699984e+01 6.04714878e-01 68 2.29342882e+01 -5.59310607e+01 -1.34794825e+01 | 2.29342882e+01 -5.59310607e+01 -1.34794825e+01 69 1.02401862e+02 -6.65829429e+00 4.20818879e+01 | 1.02401862e+02 -6.65829429e+00 4.20818879e+01 70 6.11874131e+01 -4.81428123e+01 -7.39987797e+00 | 6.11874131e+01 -4.81428123e+01 -7.39987797e+00 71 6.73873455e+01 -8.44529728e+01 -1.35964403e+02 | 6.73873455e+01 -8.44529728e+01 -1.35964403e+02 72 -7.64413326e+01 1.05743465e+01 1.26636939e+01 | -7.64413326e+01 1.05743465e+01 1.26636939e+01 73 -2.33209855e+01 1.08587991e+01 -6.56042308e+00 | -2.33209855e+01 1.08587991e+01 -6.56042308e+00 74 -5.80522186e+01 5.52049979e+01 -2.25954707e+01 | -5.80522186e+01 5.52049979e+01 -2.25954707e+01 75 -7.98031962e+01 -1.57262230e+01 -4.11327709e+00 | -7.98031962e+01 -1.57262230e+01 -4.11327709e+00 76 6.05810764e+01 1.91795232e+01 4.08461774e+00 | 6.05810764e+01 1.91795232e+01 4.08461774e+00 77 4.92675033e+01 6.24058492e+00 1.12858717e+01 | 4.92675033e+01 6.24058492e+00 1.12858717e+01 78 1.71139856e+02 7.25158446e+01 -5.18139505e+01 | 1.71139856e+02 7.25158446e+01 -5.18139505e+01 79 2.30001697e+01 2.68993638e+01 1.04021579e+01 | 2.30001697e+01 2.68993638e+01 1.04021579e+01 80 -1.01483507e+02 -4.73467432e+00 1.30834324e+01 | -1.01483507e+02 -4.73467432e+00 1.30834324e+01 81 -9.52770471e+01 -2.64618064e+01 6.33990234e+01 | -9.52770471e+01 -2.64618064e+01 6.33990234e+01 82 -2.22795503e+01 -1.72334034e+01 1.21278325e+01 | -2.22795503e+01 -1.72334034e+01 1.21278325e+01 83 -1.06139771e+02 -1.04812207e+01 2.58812221e+01 | -1.06139771e+02 -1.04812207e+01 2.58812221e+01 84 1.31430375e+01 -6.69631668e+01 4.07807725e+00 | 1.31430375e+01 -6.69631668e+01 4.07807725e+00 85 1.26031197e+02 -8.02603860e+00 -1.27081775e+01 | 1.26031197e+02 -8.02603860e+00 -1.27081775e+01 86 9.27740195e+01 -5.02077561e+01 8.37453597e+00 | 9.27740195e+01 -5.02077561e+01 8.37453597e+00 87 1.70513098e+01 -2.23117549e+01 2.69413988e+01 | 1.70513098e+01 -2.23117549e+01 2.69413988e+01 88 -7.57977652e+01 2.52646851e+01 -1.88356556e+01 | -7.57977652e+01 2.52646851e+01 -1.88356556e+01 89 -2.32743626e+01 4.45768875e+01 -2.73161405e+01 | -2.32743626e+01 4.45768875e+01 -2.73161405e+01 90 -3.24267431e+01 6.51449038e+00 5.42654081e+01 | -3.24267431e+01 6.51449038e+00 5.42654081e+01 91 -9.12947516e+01 -6.26277552e+00 1.33517831e+01 | -9.12947516e+01 -6.26277552e+00 1.33517831e+01 92 1.32163088e+01 9.94037096e+01 2.53080645e+01 | 1.32163088e+01 9.94037096e+01 2.53080645e+01 93 6.14979548e+01 2.59661558e+01 -1.25645407e+01 | 6.14979548e+01 2.59661558e+01 -1.25645407e+01 94 1.16749847e+02 4.05074944e+01 4.04324803e+01 | 1.16749847e+02 4.05074944e+01 4.04324803e+01 95 2.77492031e+01 1.56023205e+00 -1.66000047e+01 | 2.77492031e+01 1.56023205e+00 -1.66000047e+01 96 -6.95262552e+01 -1.29617498e+01 -4.26742546e+00 | -6.95262552e+01 -1.29617498e+01 -4.26742546e+00 97 -4.25183782e+01 6.06969799e+00 -1.08331645e+01 | -4.25183782e+01 6.06969799e+00 -1.08331645e+01 98 -2.30132148e+01 -2.87511016e+01 -2.33142087e+01 | -2.30132148e+01 -2.87511016e+01 -2.33142087e+01 99 -1.05463314e+02 1.39699984e+01 6.04714878e-01 | -1.05463314e+02 1.39699984e+01 6.04714878e-01 100 2.29342882e+01 -5.59310607e+01 -1.34794825e+01 | 2.29342882e+01 -5.59310607e+01 -1.34794825e+01 101 1.02401862e+02 -6.65829429e+00 4.20818879e+01 | 1.02401862e+02 -6.65829429e+00 4.20818879e+01 102 6.11874131e+01 -4.81428123e+01 -7.39987797e+00 | 6.11874131e+01 -4.81428123e+01 -7.39987797e+00 103 6.73873455e+01 -8.44529728e+01 -1.35964403e+02 | 6.73873455e+01 -8.44529728e+01 -1.35964403e+02 104 -7.64413326e+01 1.05743465e+01 1.26636939e+01 | -7.64413326e+01 1.05743465e+01 1.26636939e+01 105 -2.33209855e+01 1.08587991e+01 -6.56042308e+00 | -2.33209855e+01 1.08587991e+01 -6.56042308e+00 106 -5.80522186e+01 5.52049979e+01 -2.25954707e+01 | -5.80522186e+01 5.52049979e+01 -2.25954707e+01 107 -7.98031962e+01 -1.57262230e+01 -4.11327709e+00 | -7.98031962e+01 -1.57262230e+01 -4.11327709e+00 108 6.05810764e+01 1.91795232e+01 4.08461774e+00 | 6.05810764e+01 1.91795232e+01 4.08461774e+00 109 4.92675033e+01 6.24058492e+00 1.12858717e+01 | 4.92675033e+01 6.24058492e+00 1.12858717e+01 110 1.71139856e+02 7.25158446e+01 -5.18139505e+01 | 1.71139856e+02 7.25158446e+01 -5.18139505e+01 111 2.30001697e+01 2.68993638e+01 1.04021579e+01 | 2.30001697e+01 2.68993638e+01 1.04021579e+01 112 -1.01483507e+02 -4.73467432e+00 1.30834324e+01 | -1.01483507e+02 -4.73467432e+00 1.30834324e+01 113 -9.52770471e+01 -2.64618064e+01 6.33990234e+01 | -9.52770471e+01 -2.64618064e+01 6.33990234e+01 114 -2.22795503e+01 -1.72334034e+01 1.21278325e+01 | -2.22795503e+01 -1.72334034e+01 1.21278325e+01 115 -1.06139771e+02 -1.04812207e+01 2.58812221e+01 | -1.06139771e+02 -1.04812207e+01 2.58812221e+01 116 1.31430375e+01 -6.69631668e+01 4.07807725e+00 | 1.31430375e+01 -6.69631668e+01 4.07807725e+00 117 1.26031197e+02 -8.02603860e+00 -1.27081775e+01 | 1.26031197e+02 -8.02603860e+00 -1.27081775e+01 118 9.27740195e+01 -5.02077561e+01 8.37453597e+00 | 9.27740195e+01 -5.02077561e+01 8.37453597e+00 119 1.70513098e+01 -2.23117549e+01 2.69413988e+01 | 1.70513098e+01 -2.23117549e+01 2.69413988e+01 120 -7.57977652e+01 2.52646851e+01 -1.88356556e+01 | -7.57977652e+01 2.52646851e+01 -1.88356556e+01 121 -2.32743626e+01 4.45768875e+01 -2.73161405e+01 | -2.32743626e+01 4.45768875e+01 -2.73161405e+01 122 -3.24267431e+01 6.51449038e+00 5.42654081e+01 | -3.24267431e+01 6.51449038e+00 5.42654081e+01 123 -9.12947516e+01 -6.26277552e+00 1.33517831e+01 | -9.12947516e+01 -6.26277552e+00 1.33517831e+01 124 1.32163088e+01 9.94037096e+01 2.53080645e+01 | 1.32163088e+01 9.94037096e+01 2.53080645e+01 125 6.14979548e+01 2.59661558e+01 -1.25645407e+01 | 6.14979548e+01 2.59661558e+01 -1.25645407e+01 126 1.16749847e+02 4.05074944e+01 4.04324803e+01 | 1.16749847e+02 4.05074944e+01 4.04324803e+01 127 2.77492031e+01 1.56023205e+00 -1.66000047e+01 | 2.77492031e+01 1.56023205e+00 -1.66000047e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = FTF (Configuration in file "config-CdHgSSeTeZn-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)) = 2578.93494779 2^p V(r_1,...,r_N) = 2578.93494779 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 -7.87258376e+01 1.95285113e+01 -7.34960320e+01 | -7.87258376e+01 1.95285113e+01 -7.34960320e+01 1 -4.05019295e+00 -2.31048140e+00 -6.60733001e+01 | -4.05019295e+00 -2.31048140e+00 -6.60733001e+01 2 -1.96920279e+01 4.22045241e+01 4.65244920e+00 | -1.96920279e+01 4.22045241e+01 4.65244920e+00 3 -6.61124829e+01 -1.52309167e+01 -3.74096298e+01 | -6.61124829e+01 -1.52309167e+01 -3.74096298e+01 4 -7.68439690e+00 5.63407711e+01 -7.38792649e+01 | -7.68439690e+00 5.63407711e+01 -7.38792649e+01 5 2.59712858e+01 8.63407558e+01 -1.31242869e+02 | 2.59712858e+01 8.63407558e+01 -1.31242869e+02 6 1.05992894e+02 -4.93109449e+01 4.59595762e+01 | 1.05992894e+02 -4.93109449e+01 4.59595762e+01 7 -4.51734942e-02 8.82691966e+00 -1.49556881e+01 | -4.51734942e-02 8.82691966e+00 -1.49556881e+01 8 -4.01482076e+01 -5.79020391e+00 -5.16560707e+01 | -4.01482076e+01 -5.79020391e+00 -5.16560707e+01 9 -6.74922087e+00 -1.42385279e+01 -9.98555490e+01 | -6.74922087e+00 -1.42385279e+01 -9.98555490e+01 10 -7.75518681e+00 -5.43593819e+01 8.09324378e-01 | -7.75518681e+00 -5.43593819e+01 8.09324378e-01 11 -1.52212624e+02 2.21192410e+01 -6.87951843e+01 | -1.52212624e+02 2.21192410e+01 -6.87951843e+01 12 3.12779129e+01 -9.05573276e+01 -1.29014127e+02 | 3.12779129e+01 -9.05573276e+01 -1.29014127e+02 13 4.67903548e+01 -1.56289748e+01 -5.17436542e+01 | 4.67903548e+01 -1.56289748e+01 -5.17436542e+01 14 7.56150938e+01 -1.21332548e+01 -2.13733724e+01 | 7.56150938e+01 -1.21332548e+01 -2.13733724e+01 15 6.03932101e+01 2.21248748e+01 4.44147856e+01 | 6.03932101e+01 2.21248748e+01 4.44147856e+01 16 -1.04588339e+02 9.66777779e+00 8.63072279e+00 | -1.04588339e+02 9.66777779e+00 8.63072279e+00 17 2.77931445e+01 -5.14455957e+01 4.25552258e+00 | 2.77931445e+01 -5.14455957e+01 4.25552258e+00 18 -1.17347374e+01 2.94698457e+01 1.07561815e+02 | -1.17347374e+01 2.94698457e+01 1.07561815e+02 19 -5.61882275e+01 -1.83596397e+01 4.98720621e+01 | -5.61882275e+01 -1.83596397e+01 4.98720621e+01 20 -7.00528376e+00 3.23917070e+01 7.43370338e+00 | -7.00528376e+00 3.23917070e+01 7.43370338e+00 21 6.20959273e+01 -8.78932852e+00 1.75186271e+01 | 6.20959273e+01 -8.78932852e+00 1.75186271e+01 22 5.55889628e+01 1.94953502e+01 7.55513212e+01 | 5.55889628e+01 1.94953502e+01 7.55513212e+01 23 6.36795344e+00 -2.37632678e+01 8.82481714e+01 | 6.36795344e+00 -2.37632678e+01 8.82481714e+01 24 -9.77570267e+01 1.41311395e+01 1.08220429e+01 | -9.77570267e+01 1.41311395e+01 1.08220429e+01 25 5.68378248e+00 3.84706560e+01 4.74673249e+01 | 5.68378248e+00 3.84706560e+01 4.74673249e+01 26 8.43275038e+00 -2.28735830e+01 8.62894597e+01 | 8.43275038e+00 -2.28735830e+01 8.62894597e+01 27 -6.43797060e+01 1.77656140e+01 7.74581728e+01 | -6.43797060e+01 1.77656140e+01 7.74581728e+01 28 4.01853790e+01 -1.10807442e+00 1.13312104e+01 | 4.01853790e+01 -1.10807442e+00 1.13312104e+01 29 8.99600332e+01 -3.50093154e+01 1.71176474e+01 | 8.99600332e+01 -3.50093154e+01 1.71176474e+01 30 5.55423691e+01 -3.07116977e+00 5.62341044e+01 | 5.55423691e+01 -3.07116977e+00 5.62341044e+01 31 2.71376181e+01 5.10230024e+00 5.78666981e+01 | 2.71376181e+01 5.10230024e+00 5.78666981e+01 32 -7.87258376e+01 1.95285113e+01 -7.34960320e+01 | -7.87258376e+01 1.95285113e+01 -7.34960320e+01 33 -4.05019295e+00 -2.31048140e+00 -6.60733001e+01 | -4.05019295e+00 -2.31048140e+00 -6.60733001e+01 34 -1.96920279e+01 4.22045241e+01 4.65244920e+00 | -1.96920279e+01 4.22045241e+01 4.65244920e+00 35 -6.61124829e+01 -1.52309167e+01 -3.74096298e+01 | -6.61124829e+01 -1.52309167e+01 -3.74096298e+01 36 -7.68439690e+00 5.63407711e+01 -7.38792649e+01 | -7.68439690e+00 5.63407711e+01 -7.38792649e+01 37 2.59712858e+01 8.63407558e+01 -1.31242869e+02 | 2.59712858e+01 8.63407558e+01 -1.31242869e+02 38 1.05992894e+02 -4.93109449e+01 4.59595762e+01 | 1.05992894e+02 -4.93109449e+01 4.59595762e+01 39 -4.51734942e-02 8.82691966e+00 -1.49556881e+01 | -4.51734942e-02 8.82691966e+00 -1.49556881e+01 40 -4.01482076e+01 -5.79020391e+00 -5.16560707e+01 | -4.01482076e+01 -5.79020391e+00 -5.16560707e+01 41 -6.74922087e+00 -1.42385279e+01 -9.98555490e+01 | -6.74922087e+00 -1.42385279e+01 -9.98555490e+01 42 -7.75518681e+00 -5.43593819e+01 8.09324378e-01 | -7.75518681e+00 -5.43593819e+01 8.09324378e-01 43 -1.52212624e+02 2.21192410e+01 -6.87951843e+01 | -1.52212624e+02 2.21192410e+01 -6.87951843e+01 44 3.12779129e+01 -9.05573276e+01 -1.29014127e+02 | 3.12779129e+01 -9.05573276e+01 -1.29014127e+02 45 4.67903548e+01 -1.56289748e+01 -5.17436542e+01 | 4.67903548e+01 -1.56289748e+01 -5.17436542e+01 46 7.56150938e+01 -1.21332548e+01 -2.13733724e+01 | 7.56150938e+01 -1.21332548e+01 -2.13733724e+01 47 6.03932101e+01 2.21248748e+01 4.44147856e+01 | 6.03932101e+01 2.21248748e+01 4.44147856e+01 48 -1.04588339e+02 9.66777779e+00 8.63072279e+00 | -1.04588339e+02 9.66777779e+00 8.63072279e+00 49 2.77931445e+01 -5.14455957e+01 4.25552258e+00 | 2.77931445e+01 -5.14455957e+01 4.25552258e+00 50 -1.17347374e+01 2.94698457e+01 1.07561815e+02 | -1.17347374e+01 2.94698457e+01 1.07561815e+02 51 -5.61882275e+01 -1.83596397e+01 4.98720621e+01 | -5.61882275e+01 -1.83596397e+01 4.98720621e+01 52 -7.00528376e+00 3.23917070e+01 7.43370338e+00 | -7.00528376e+00 3.23917070e+01 7.43370338e+00 53 6.20959273e+01 -8.78932852e+00 1.75186271e+01 | 6.20959273e+01 -8.78932852e+00 1.75186271e+01 54 5.55889628e+01 1.94953502e+01 7.55513212e+01 | 5.55889628e+01 1.94953502e+01 7.55513212e+01 55 6.36795344e+00 -2.37632678e+01 8.82481714e+01 | 6.36795344e+00 -2.37632678e+01 8.82481714e+01 56 -9.77570267e+01 1.41311395e+01 1.08220429e+01 | -9.77570267e+01 1.41311395e+01 1.08220429e+01 57 5.68378248e+00 3.84706560e+01 4.74673249e+01 | 5.68378248e+00 3.84706560e+01 4.74673249e+01 58 8.43275038e+00 -2.28735830e+01 8.62894597e+01 | 8.43275038e+00 -2.28735830e+01 8.62894597e+01 59 -6.43797060e+01 1.77656140e+01 7.74581728e+01 | -6.43797060e+01 1.77656140e+01 7.74581728e+01 60 4.01853790e+01 -1.10807442e+00 1.13312104e+01 | 4.01853790e+01 -1.10807442e+00 1.13312104e+01 61 8.99600332e+01 -3.50093154e+01 1.71176474e+01 | 8.99600332e+01 -3.50093154e+01 1.71176474e+01 62 5.55423691e+01 -3.07116977e+00 5.62341044e+01 | 5.55423691e+01 -3.07116977e+00 5.62341044e+01 63 2.71376181e+01 5.10230024e+00 5.78666981e+01 | 2.71376181e+01 5.10230024e+00 5.78666981e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = FFT (Configuration in file "config-CdHgSSeTeZn-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)) = 3235.18551008 2^p V(r_1,...,r_N) = 3235.18551008 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 -5.61246727e+01 -5.43953851e+01 1.62765710e+01 | -5.61246727e+01 -5.43953851e+01 1.62765710e+01 1 -4.99111401e+01 -6.85930123e+01 -4.66322552e+01 | -4.99111401e+01 -6.85930123e+01 -4.66322552e+01 2 -7.68817672e+01 -1.51755651e+02 -4.55639699e+01 | -7.68817672e+01 -1.51755651e+02 -4.55639699e+01 3 -9.64621571e+01 -4.63000740e+01 -2.65374815e+01 | -9.64621571e+01 -4.63000740e+01 -2.65374815e+01 4 4.86521960e+00 -1.44083746e+02 -8.00132333e+01 | 4.86521960e+00 -1.44083746e+02 -8.00132333e+01 5 1.15283843e+02 -2.28689126e+01 -1.77851222e+01 | 1.15283843e+02 -2.28689126e+01 -1.77851222e+01 6 9.75759638e+01 -6.25295475e+01 4.82703147e+00 | 9.75759638e+01 -6.25295475e+01 4.82703147e+00 7 8.92778264e+01 -8.73111013e+01 -3.13066796e+01 | 8.92778264e+01 -8.73111013e+01 -3.13066796e+01 8 -2.19236686e+02 -3.39247551e+01 -3.68737717e+01 | -2.19236686e+02 -3.39247551e+01 -3.68737717e+01 9 3.09183022e+01 2.19047817e+02 -3.43430215e+01 | 3.09183022e+01 2.19047817e+02 -3.43430215e+01 10 -6.97744509e+01 1.01047677e+02 1.38968404e-01 | -6.97744509e+01 1.01047677e+02 1.38968404e-01 11 -7.58502644e+01 8.89019952e+01 -1.23602261e+01 | -7.58502644e+01 8.89019952e+01 -1.23602261e+01 12 5.06059758e+01 3.66475534e+01 -6.52256873e+01 | 5.06059758e+01 3.66475534e+01 -6.52256873e+01 13 3.74692406e+01 3.37930403e+01 1.97911470e+00 | 3.74692406e+01 3.37930403e+01 1.97911470e+00 14 1.35238373e+02 -9.43770738e-01 -2.74894103e+01 | 1.35238373e+02 -9.43770738e-01 -2.74894103e+01 15 5.20212655e+01 1.40111849e+02 -3.69311499e+01 | 5.20212655e+01 1.40111849e+02 -3.69311499e+01 16 -8.78997985e+01 -7.94170733e+01 -3.22959975e+01 | -8.78997985e+01 -7.94170733e+01 -3.22959975e+01 17 -4.89004075e+01 -6.90093805e+01 4.31111521e+01 | -4.89004075e+01 -6.90093805e+01 4.31111521e+01 18 8.54007459e+00 -8.33933466e+01 1.76483093e+01 | 8.54007459e+00 -8.33933466e+01 1.76483093e+01 19 -9.98917349e+01 8.73832917e+00 2.05544502e+01 | -9.98917349e+01 8.73832917e+00 2.05544502e+01 20 6.20941979e+01 -1.09352424e+02 2.70721255e+01 | 6.20941979e+01 -1.09352424e+02 2.70721255e+01 21 9.65315220e+01 -4.27656074e+01 4.84547013e+01 | 9.65315220e+01 -4.27656074e+01 4.84547013e+01 22 4.56914741e+01 -4.29791970e+01 3.01799383e+00 | 4.56914741e+01 -4.29791970e+01 3.01799383e+00 23 7.40358185e+00 -3.87873084e+00 5.71980469e+01 | 7.40358185e+00 -3.87873084e+00 5.71980469e+01 24 -1.11611550e+02 2.34987998e+01 5.66770740e+01 | -1.11611550e+02 2.34987998e+01 5.66770740e+01 25 -4.79614447e+00 1.06734727e+02 2.41567085e+01 | -4.79614447e+00 1.06734727e+02 2.41567085e+01 26 2.20698624e+00 1.75062604e+01 7.63257172e+00 | 2.20698624e+00 1.75062604e+01 7.63257172e+00 27 -8.91311453e+01 5.78081573e+01 7.02802308e+00 | -8.91311453e+01 5.78081573e+01 7.02802308e+00 28 6.90428910e+01 7.05412410e+01 1.24543326e+02 | 6.90428910e+01 7.05412410e+01 1.24543326e+02 29 6.35637399e+01 9.83633703e+01 1.65162547e+01 | 6.35637399e+01 9.83633703e+01 1.65162547e+01 30 7.15393774e+01 1.08477055e+00 7.80232659e+00 | 7.15393774e+01 1.08477055e+00 7.80232659e+00 31 4.66020645e+01 9.96761269e+01 8.72325721e+00 | 4.66020645e+01 9.96761269e+01 8.72325721e+00 32 -5.61246727e+01 -5.43953851e+01 1.62765710e+01 | -5.61246727e+01 -5.43953851e+01 1.62765710e+01 33 -4.99111401e+01 -6.85930123e+01 -4.66322552e+01 | -4.99111401e+01 -6.85930123e+01 -4.66322552e+01 34 -7.68817672e+01 -1.51755651e+02 -4.55639699e+01 | -7.68817672e+01 -1.51755651e+02 -4.55639699e+01 35 -9.64621571e+01 -4.63000740e+01 -2.65374815e+01 | -9.64621571e+01 -4.63000740e+01 -2.65374815e+01 36 4.86521960e+00 -1.44083746e+02 -8.00132333e+01 | 4.86521960e+00 -1.44083746e+02 -8.00132333e+01 37 1.15283843e+02 -2.28689126e+01 -1.77851222e+01 | 1.15283843e+02 -2.28689126e+01 -1.77851222e+01 38 9.75759638e+01 -6.25295475e+01 4.82703147e+00 | 9.75759638e+01 -6.25295475e+01 4.82703147e+00 39 8.92778264e+01 -8.73111013e+01 -3.13066796e+01 | 8.92778264e+01 -8.73111013e+01 -3.13066796e+01 40 -2.19236686e+02 -3.39247551e+01 -3.68737717e+01 | -2.19236686e+02 -3.39247551e+01 -3.68737717e+01 41 3.09183022e+01 2.19047817e+02 -3.43430215e+01 | 3.09183022e+01 2.19047817e+02 -3.43430215e+01 42 -6.97744509e+01 1.01047677e+02 1.38968404e-01 | -6.97744509e+01 1.01047677e+02 1.38968404e-01 43 -7.58502644e+01 8.89019952e+01 -1.23602261e+01 | -7.58502644e+01 8.89019952e+01 -1.23602261e+01 44 5.06059758e+01 3.66475534e+01 -6.52256873e+01 | 5.06059758e+01 3.66475534e+01 -6.52256873e+01 45 3.74692406e+01 3.37930403e+01 1.97911470e+00 | 3.74692406e+01 3.37930403e+01 1.97911470e+00 46 1.35238373e+02 -9.43770738e-01 -2.74894103e+01 | 1.35238373e+02 -9.43770738e-01 -2.74894103e+01 47 5.20212655e+01 1.40111849e+02 -3.69311499e+01 | 5.20212655e+01 1.40111849e+02 -3.69311499e+01 48 -8.78997985e+01 -7.94170733e+01 -3.22959975e+01 | -8.78997985e+01 -7.94170733e+01 -3.22959975e+01 49 -4.89004075e+01 -6.90093805e+01 4.31111521e+01 | -4.89004075e+01 -6.90093805e+01 4.31111521e+01 50 8.54007459e+00 -8.33933466e+01 1.76483093e+01 | 8.54007459e+00 -8.33933466e+01 1.76483093e+01 51 -9.98917349e+01 8.73832917e+00 2.05544502e+01 | -9.98917349e+01 8.73832917e+00 2.05544502e+01 52 6.20941979e+01 -1.09352424e+02 2.70721255e+01 | 6.20941979e+01 -1.09352424e+02 2.70721255e+01 53 9.65315220e+01 -4.27656074e+01 4.84547013e+01 | 9.65315220e+01 -4.27656074e+01 4.84547013e+01 54 4.56914741e+01 -4.29791970e+01 3.01799383e+00 | 4.56914741e+01 -4.29791970e+01 3.01799383e+00 55 7.40358185e+00 -3.87873084e+00 5.71980469e+01 | 7.40358185e+00 -3.87873084e+00 5.71980469e+01 56 -1.11611550e+02 2.34987998e+01 5.66770740e+01 | -1.11611550e+02 2.34987998e+01 5.66770740e+01 57 -4.79614447e+00 1.06734727e+02 2.41567085e+01 | -4.79614447e+00 1.06734727e+02 2.41567085e+01 58 2.20698624e+00 1.75062604e+01 7.63257172e+00 | 2.20698624e+00 1.75062604e+01 7.63257172e+00 59 -8.91311453e+01 5.78081573e+01 7.02802308e+00 | -8.91311453e+01 5.78081573e+01 7.02802308e+00 60 6.90428910e+01 7.05412410e+01 1.24543326e+02 | 6.90428910e+01 7.05412410e+01 1.24543326e+02 61 6.35637399e+01 9.83633703e+01 1.65162547e+01 | 6.35637399e+01 9.83633703e+01 1.65162547e+01 62 7.15393774e+01 1.08477055e+00 7.80232659e+00 | 7.15393774e+01 1.08477055e+00 7.80232659e+00 63 4.66020645e+01 9.96761269e+01 8.72325721e+00 | 4.66020645e+01 9.96761269e+01 8.72325721e+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.