Model Extended KIM ID = === Verification check vc-periodicity-support start (2021-02-04 21:51:38) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_ChoiKimSeol_2017_CoCr__MO_410167849923_000 Supported species : Co Cr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTT (Configuration in file "config-Co-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)) = -6.172292891542996 2^p V(r_1,...,r_N) = -6.172292891542994 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 5.52435383e+00 -1.55266059e+01 -5.01563847e+00 | 5.52435383e+00 -1.55266059e+01 -5.01563847e+00 1 -1.22258408e+01 1.13506542e+01 1.78745509e+00 | -1.22258408e+01 1.13506542e+01 1.78745509e+00 2 2.81190715e+00 -8.59937542e+00 -3.26328793e+00 | 2.81190715e+00 -8.59937542e+00 -3.26328793e+00 3 3.88957985e+00 1.27753271e+01 6.49147131e+00 | 3.88957985e+00 1.27753271e+01 6.49147131e+00 4 5.52435383e+00 -1.55266059e+01 -5.01563847e+00 | 5.52435383e+00 -1.55266059e+01 -5.01563847e+00 5 -1.22258408e+01 1.13506542e+01 1.78745509e+00 | -1.22258408e+01 1.13506542e+01 1.78745509e+00 6 2.81190715e+00 -8.59937542e+00 -3.26328793e+00 | 2.81190715e+00 -8.59937542e+00 -3.26328793e+00 7 3.88957985e+00 1.27753271e+01 6.49147131e+00 | 3.88957985e+00 1.27753271e+01 6.49147131e+00 8 5.52435383e+00 -1.55266059e+01 -5.01563847e+00 | 5.52435383e+00 -1.55266059e+01 -5.01563847e+00 9 -1.22258408e+01 1.13506542e+01 1.78745509e+00 | -1.22258408e+01 1.13506542e+01 1.78745509e+00 10 2.81190715e+00 -8.59937542e+00 -3.26328793e+00 | 2.81190715e+00 -8.59937542e+00 -3.26328793e+00 11 3.88957985e+00 1.27753271e+01 6.49147131e+00 | 3.88957985e+00 1.27753271e+01 6.49147131e+00 12 5.52435383e+00 -1.55266059e+01 -5.01563847e+00 | 5.52435383e+00 -1.55266059e+01 -5.01563847e+00 13 -1.22258408e+01 1.13506542e+01 1.78745509e+00 | -1.22258408e+01 1.13506542e+01 1.78745509e+00 14 2.81190715e+00 -8.59937542e+00 -3.26328793e+00 | 2.81190715e+00 -8.59937542e+00 -3.26328793e+00 15 3.88957985e+00 1.27753271e+01 6.49147131e+00 | 3.88957985e+00 1.27753271e+01 6.49147131e+00 16 5.52435383e+00 -1.55266059e+01 -5.01563847e+00 | 5.52435383e+00 -1.55266059e+01 -5.01563847e+00 17 -1.22258408e+01 1.13506542e+01 1.78745509e+00 | -1.22258408e+01 1.13506542e+01 1.78745509e+00 18 2.81190715e+00 -8.59937542e+00 -3.26328793e+00 | 2.81190715e+00 -8.59937542e+00 -3.26328793e+00 19 3.88957985e+00 1.27753271e+01 6.49147131e+00 | 3.88957985e+00 1.27753271e+01 6.49147131e+00 20 5.52435383e+00 -1.55266059e+01 -5.01563847e+00 | 5.52435383e+00 -1.55266059e+01 -5.01563847e+00 21 -1.22258408e+01 1.13506542e+01 1.78745509e+00 | -1.22258408e+01 1.13506542e+01 1.78745509e+00 22 2.81190715e+00 -8.59937542e+00 -3.26328793e+00 | 2.81190715e+00 -8.59937542e+00 -3.26328793e+00 23 3.88957985e+00 1.27753271e+01 6.49147131e+00 | 3.88957985e+00 1.27753271e+01 6.49147131e+00 24 5.52435383e+00 -1.55266059e+01 -5.01563847e+00 | 5.52435383e+00 -1.55266059e+01 -5.01563847e+00 25 -1.22258408e+01 1.13506542e+01 1.78745509e+00 | -1.22258408e+01 1.13506542e+01 1.78745509e+00 26 2.81190715e+00 -8.59937542e+00 -3.26328793e+00 | 2.81190715e+00 -8.59937542e+00 -3.26328793e+00 27 3.88957985e+00 1.27753271e+01 6.49147131e+00 | 3.88957985e+00 1.27753271e+01 6.49147131e+00 28 5.52435383e+00 -1.55266059e+01 -5.01563847e+00 | 5.52435383e+00 -1.55266059e+01 -5.01563847e+00 29 -1.22258408e+01 1.13506542e+01 1.78745509e+00 | -1.22258408e+01 1.13506542e+01 1.78745509e+00 30 2.81190715e+00 -8.59937542e+00 -3.26328793e+00 | 2.81190715e+00 -8.59937542e+00 -3.26328793e+00 31 3.88957985e+00 1.27753271e+01 6.49147131e+00 | 3.88957985e+00 1.27753271e+01 6.49147131e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTF (Configuration in file "config-Co-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)) = -11.60380517389228 2^p V(r_1,...,r_N) = -11.603805173892257 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 1.05251194e+01 1.55407289e+01 -1.20974763e+01 | 1.05251194e+01 1.55407289e+01 -1.20974763e+01 1 -1.40100503e+01 -7.54866534e+00 -1.16977421e+01 | -1.40100503e+01 -7.54866534e+00 -1.16977421e+01 2 -7.04391952e+00 -5.35449200e+00 7.69932642e+00 | -7.04391952e+00 -5.35449200e+00 7.69932642e+00 3 1.05288504e+01 -2.63757154e+00 1.60958919e+01 | 1.05288504e+01 -2.63757154e+00 1.60958919e+01 4 1.05251194e+01 1.55407289e+01 -1.20974763e+01 | 1.05251194e+01 1.55407289e+01 -1.20974763e+01 5 -1.40100503e+01 -7.54866534e+00 -1.16977421e+01 | -1.40100503e+01 -7.54866534e+00 -1.16977421e+01 6 -7.04391952e+00 -5.35449200e+00 7.69932642e+00 | -7.04391952e+00 -5.35449200e+00 7.69932642e+00 7 1.05288504e+01 -2.63757154e+00 1.60958919e+01 | 1.05288504e+01 -2.63757154e+00 1.60958919e+01 8 1.05251194e+01 1.55407289e+01 -1.20974763e+01 | 1.05251194e+01 1.55407289e+01 -1.20974763e+01 9 -1.40100503e+01 -7.54866534e+00 -1.16977421e+01 | -1.40100503e+01 -7.54866534e+00 -1.16977421e+01 10 -7.04391952e+00 -5.35449200e+00 7.69932642e+00 | -7.04391952e+00 -5.35449200e+00 7.69932642e+00 11 1.05288504e+01 -2.63757154e+00 1.60958919e+01 | 1.05288504e+01 -2.63757154e+00 1.60958919e+01 12 1.05251194e+01 1.55407289e+01 -1.20974763e+01 | 1.05251194e+01 1.55407289e+01 -1.20974763e+01 13 -1.40100503e+01 -7.54866534e+00 -1.16977421e+01 | -1.40100503e+01 -7.54866534e+00 -1.16977421e+01 14 -7.04391952e+00 -5.35449200e+00 7.69932642e+00 | -7.04391952e+00 -5.35449200e+00 7.69932642e+00 15 1.05288504e+01 -2.63757154e+00 1.60958919e+01 | 1.05288504e+01 -2.63757154e+00 1.60958919e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFT (Configuration in file "config-Co-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)) = -16.72108133429947 2^p V(r_1,...,r_N) = -16.72108133429949 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 6.17131033e+00 -1.13359024e+01 -6.99129638e+00 | 6.17131033e+00 -1.13359024e+01 -6.99129638e+00 1 -9.72589645e+00 9.14669698e+00 -1.52665824e+00 | -9.72589645e+00 9.14669698e+00 -1.52665824e+00 2 -9.04661386e+00 -1.20760731e+01 3.68556007e+00 | -9.04661386e+00 -1.20760731e+01 3.68556007e+00 3 1.26012000e+01 1.42652785e+01 4.83239455e+00 | 1.26012000e+01 1.42652785e+01 4.83239455e+00 4 6.17131033e+00 -1.13359024e+01 -6.99129638e+00 | 6.17131033e+00 -1.13359024e+01 -6.99129638e+00 5 -9.72589645e+00 9.14669698e+00 -1.52665824e+00 | -9.72589645e+00 9.14669698e+00 -1.52665824e+00 6 -9.04661386e+00 -1.20760731e+01 3.68556007e+00 | -9.04661386e+00 -1.20760731e+01 3.68556007e+00 7 1.26012000e+01 1.42652785e+01 4.83239455e+00 | 1.26012000e+01 1.42652785e+01 4.83239455e+00 8 6.17131033e+00 -1.13359024e+01 -6.99129638e+00 | 6.17131033e+00 -1.13359024e+01 -6.99129638e+00 9 -9.72589645e+00 9.14669698e+00 -1.52665824e+00 | -9.72589645e+00 9.14669698e+00 -1.52665824e+00 10 -9.04661386e+00 -1.20760731e+01 3.68556007e+00 | -9.04661386e+00 -1.20760731e+01 3.68556007e+00 11 1.26012000e+01 1.42652785e+01 4.83239455e+00 | 1.26012000e+01 1.42652785e+01 4.83239455e+00 12 6.17131033e+00 -1.13359024e+01 -6.99129638e+00 | 6.17131033e+00 -1.13359024e+01 -6.99129638e+00 13 -9.72589645e+00 9.14669698e+00 -1.52665824e+00 | -9.72589645e+00 9.14669698e+00 -1.52665824e+00 14 -9.04661386e+00 -1.20760731e+01 3.68556007e+00 | -9.04661386e+00 -1.20760731e+01 3.68556007e+00 15 1.26012000e+01 1.42652785e+01 4.83239455e+00 | 1.26012000e+01 1.42652785e+01 4.83239455e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFF (Configuration in file "config-Co-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)) = -12.721178548097303 2^p V(r_1,...,r_N) = -12.721178548097296 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 6.48877426e+00 -9.97460721e+00 -7.17569023e+00 | 6.48877426e+00 -9.97460721e+00 -7.17569023e+00 1 -7.74232844e+00 8.16429029e+00 -6.61919132e+00 | -7.74232844e+00 8.16429029e+00 -6.61919132e+00 2 -6.36552998e+00 -7.95723709e+00 6.44675910e+00 | -6.36552998e+00 -7.95723709e+00 6.44675910e+00 3 7.61908417e+00 9.76755401e+00 7.34812245e+00 | 7.61908417e+00 9.76755401e+00 7.34812245e+00 4 6.48877426e+00 -9.97460721e+00 -7.17569023e+00 | 6.48877426e+00 -9.97460721e+00 -7.17569023e+00 5 -7.74232844e+00 8.16429029e+00 -6.61919132e+00 | -7.74232844e+00 8.16429029e+00 -6.61919132e+00 6 -6.36552998e+00 -7.95723709e+00 6.44675910e+00 | -6.36552998e+00 -7.95723709e+00 6.44675910e+00 7 7.61908417e+00 9.76755401e+00 7.34812245e+00 | 7.61908417e+00 9.76755401e+00 7.34812245e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTT (Configuration in file "config-Co-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)) = -16.433949635078996 2^p V(r_1,...,r_N) = -16.433949635079 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 -8.62364418e+00 -2.36531811e-01 -3.02816894e+00 | -8.62364418e+00 -2.36531811e-01 -3.02816894e+00 1 9.10693048e+00 -9.40950957e+00 6.38104428e+00 | 9.10693048e+00 -9.40950957e+00 6.38104428e+00 2 9.12935378e+00 1.12029217e+01 -9.76692352e+00 | 9.12935378e+00 1.12029217e+01 -9.76692352e+00 3 -9.61264008e+00 -1.55688036e+00 6.41404819e+00 | -9.61264008e+00 -1.55688036e+00 6.41404819e+00 4 -8.62364418e+00 -2.36531811e-01 -3.02816894e+00 | -8.62364418e+00 -2.36531811e-01 -3.02816894e+00 5 9.10693048e+00 -9.40950957e+00 6.38104428e+00 | 9.10693048e+00 -9.40950957e+00 6.38104428e+00 6 9.12935378e+00 1.12029217e+01 -9.76692352e+00 | 9.12935378e+00 1.12029217e+01 -9.76692352e+00 7 -9.61264008e+00 -1.55688036e+00 6.41404819e+00 | -9.61264008e+00 -1.55688036e+00 6.41404819e+00 8 -8.62364418e+00 -2.36531811e-01 -3.02816894e+00 | -8.62364418e+00 -2.36531811e-01 -3.02816894e+00 9 9.10693048e+00 -9.40950957e+00 6.38104428e+00 | 9.10693048e+00 -9.40950957e+00 6.38104428e+00 10 9.12935378e+00 1.12029217e+01 -9.76692352e+00 | 9.12935378e+00 1.12029217e+01 -9.76692352e+00 11 -9.61264008e+00 -1.55688036e+00 6.41404819e+00 | -9.61264008e+00 -1.55688036e+00 6.41404819e+00 12 -8.62364418e+00 -2.36531811e-01 -3.02816894e+00 | -8.62364418e+00 -2.36531811e-01 -3.02816894e+00 13 9.10693048e+00 -9.40950957e+00 6.38104428e+00 | 9.10693048e+00 -9.40950957e+00 6.38104428e+00 14 9.12935378e+00 1.12029217e+01 -9.76692352e+00 | 9.12935378e+00 1.12029217e+01 -9.76692352e+00 15 -9.61264008e+00 -1.55688036e+00 6.41404819e+00 | -9.61264008e+00 -1.55688036e+00 6.41404819e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTF (Configuration in file "config-Co-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)) = -9.840126102323996 2^p V(r_1,...,r_N) = -9.840126102324 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 -1.33344765e+01 -1.38725613e+00 -1.08874831e+01 | -1.33344765e+01 -1.38725613e+00 -1.08874831e+01 1 7.68564455e+00 3.72343615e+00 -8.85175334e+00 | 7.68564455e+00 3.72343615e+00 -8.85175334e+00 2 1.40634673e+01 1.07955972e+00 1.26217243e+01 | 1.40634673e+01 1.07955972e+00 1.26217243e+01 3 -8.41463539e+00 -3.41573973e+00 7.11751216e+00 | -8.41463539e+00 -3.41573973e+00 7.11751216e+00 4 -1.33344765e+01 -1.38725613e+00 -1.08874831e+01 | -1.33344765e+01 -1.38725613e+00 -1.08874831e+01 5 7.68564455e+00 3.72343615e+00 -8.85175334e+00 | 7.68564455e+00 3.72343615e+00 -8.85175334e+00 6 1.40634673e+01 1.07955972e+00 1.26217243e+01 | 1.40634673e+01 1.07955972e+00 1.26217243e+01 7 -8.41463539e+00 -3.41573973e+00 7.11751216e+00 | -8.41463539e+00 -3.41573973e+00 7.11751216e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FFT (Configuration in file "config-Co-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)) = 1.4308838540051318 2^p V(r_1,...,r_N) = 1.4308838540051343 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 -1.44193208e+01 -1.08566049e+01 8.68754296e+00 | -1.44193208e+01 -1.08566049e+01 8.68754296e+00 1 1.25516964e+01 1.10270153e+01 -8.27851725e+00 | 1.25516964e+01 1.10270153e+01 -8.27851725e+00 2 2.04044967e+01 -1.44223450e+01 -2.97143849e+00 | 2.04044967e+01 -1.44223450e+01 -2.97143849e+00 3 -1.85368723e+01 1.42519347e+01 2.56241278e+00 | -1.85368723e+01 1.42519347e+01 2.56241278e+00 4 -1.44193208e+01 -1.08566049e+01 8.68754296e+00 | -1.44193208e+01 -1.08566049e+01 8.68754296e+00 5 1.25516964e+01 1.10270153e+01 -8.27851725e+00 | 1.25516964e+01 1.10270153e+01 -8.27851725e+00 6 2.04044967e+01 -1.44223450e+01 -2.97143849e+00 | 2.04044967e+01 -1.44223450e+01 -2.97143849e+00 7 -1.85368723e+01 1.42519347e+01 2.56241278e+00 | -1.85368723e+01 1.42519347e+01 2.56241278e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTT (Configuration in file "config-Cr-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)) = 121.76468180963914 2^p V(r_1,...,r_N) = 121.76468180963904 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 -7.32349765e+00 -2.86526126e+01 -3.38685638e+01 | -7.32349765e+00 -2.86526126e+01 -3.38685638e+01 1 6.47103743e+00 8.24346753e+00 -2.17000176e+01 | 6.47103743e+00 8.24346753e+00 -2.17000176e+01 2 6.64539473e+00 -7.22788284e+00 1.94282418e+01 | 6.64539473e+00 -7.22788284e+00 1.94282418e+01 3 -5.79293450e+00 2.76370279e+01 3.61403396e+01 | -5.79293450e+00 2.76370279e+01 3.61403396e+01 4 -7.32349765e+00 -2.86526126e+01 -3.38685638e+01 | -7.32349765e+00 -2.86526126e+01 -3.38685638e+01 5 6.47103743e+00 8.24346753e+00 -2.17000176e+01 | 6.47103743e+00 8.24346753e+00 -2.17000176e+01 6 6.64539473e+00 -7.22788284e+00 1.94282418e+01 | 6.64539473e+00 -7.22788284e+00 1.94282418e+01 7 -5.79293450e+00 2.76370279e+01 3.61403396e+01 | -5.79293450e+00 2.76370279e+01 3.61403396e+01 8 -7.32349765e+00 -2.86526126e+01 -3.38685638e+01 | -7.32349765e+00 -2.86526126e+01 -3.38685638e+01 9 6.47103743e+00 8.24346753e+00 -2.17000176e+01 | 6.47103743e+00 8.24346753e+00 -2.17000176e+01 10 6.64539473e+00 -7.22788284e+00 1.94282418e+01 | 6.64539473e+00 -7.22788284e+00 1.94282418e+01 11 -5.79293450e+00 2.76370279e+01 3.61403396e+01 | -5.79293450e+00 2.76370279e+01 3.61403396e+01 12 -7.32349765e+00 -2.86526126e+01 -3.38685638e+01 | -7.32349765e+00 -2.86526126e+01 -3.38685638e+01 13 6.47103743e+00 8.24346753e+00 -2.17000176e+01 | 6.47103743e+00 8.24346753e+00 -2.17000176e+01 14 6.64539473e+00 -7.22788284e+00 1.94282418e+01 | 6.64539473e+00 -7.22788284e+00 1.94282418e+01 15 -5.79293450e+00 2.76370279e+01 3.61403396e+01 | -5.79293450e+00 2.76370279e+01 3.61403396e+01 16 -7.32349765e+00 -2.86526126e+01 -3.38685638e+01 | -7.32349765e+00 -2.86526126e+01 -3.38685638e+01 17 6.47103743e+00 8.24346753e+00 -2.17000176e+01 | 6.47103743e+00 8.24346753e+00 -2.17000176e+01 18 6.64539473e+00 -7.22788284e+00 1.94282418e+01 | 6.64539473e+00 -7.22788284e+00 1.94282418e+01 19 -5.79293450e+00 2.76370279e+01 3.61403396e+01 | -5.79293450e+00 2.76370279e+01 3.61403396e+01 20 -7.32349765e+00 -2.86526126e+01 -3.38685638e+01 | -7.32349765e+00 -2.86526126e+01 -3.38685638e+01 21 6.47103743e+00 8.24346753e+00 -2.17000176e+01 | 6.47103743e+00 8.24346753e+00 -2.17000176e+01 22 6.64539473e+00 -7.22788284e+00 1.94282418e+01 | 6.64539473e+00 -7.22788284e+00 1.94282418e+01 23 -5.79293450e+00 2.76370279e+01 3.61403396e+01 | -5.79293450e+00 2.76370279e+01 3.61403396e+01 24 -7.32349765e+00 -2.86526126e+01 -3.38685638e+01 | -7.32349765e+00 -2.86526126e+01 -3.38685638e+01 25 6.47103743e+00 8.24346753e+00 -2.17000176e+01 | 6.47103743e+00 8.24346753e+00 -2.17000176e+01 26 6.64539473e+00 -7.22788284e+00 1.94282418e+01 | 6.64539473e+00 -7.22788284e+00 1.94282418e+01 27 -5.79293450e+00 2.76370279e+01 3.61403396e+01 | -5.79293450e+00 2.76370279e+01 3.61403396e+01 28 -7.32349765e+00 -2.86526126e+01 -3.38685638e+01 | -7.32349765e+00 -2.86526126e+01 -3.38685638e+01 29 6.47103743e+00 8.24346753e+00 -2.17000176e+01 | 6.47103743e+00 8.24346753e+00 -2.17000176e+01 30 6.64539473e+00 -7.22788284e+00 1.94282418e+01 | 6.64539473e+00 -7.22788284e+00 1.94282418e+01 31 -5.79293450e+00 2.76370279e+01 3.61403396e+01 | -5.79293450e+00 2.76370279e+01 3.61403396e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTF (Configuration in file "config-Cr-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)) = 34.654653915689394 2^p V(r_1,...,r_N) = 34.65465391568954 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 1.44160988e+00 -5.26495728e+00 -1.90011137e+01 | 1.44160988e+00 -5.26495728e+00 -1.90011137e+01 1 -3.90611258e-01 8.44570086e+00 -2.42916361e+01 | -3.90611258e-01 8.44570086e+00 -2.42916361e+01 2 2.53137674e+01 -3.22150783e+01 2.23245738e+01 | 2.53137674e+01 -3.22150783e+01 2.23245738e+01 3 -2.63647660e+01 2.90343348e+01 2.09681760e+01 | -2.63647660e+01 2.90343348e+01 2.09681760e+01 4 1.44160988e+00 -5.26495728e+00 -1.90011137e+01 | 1.44160988e+00 -5.26495728e+00 -1.90011137e+01 5 -3.90611258e-01 8.44570086e+00 -2.42916361e+01 | -3.90611258e-01 8.44570086e+00 -2.42916361e+01 6 2.53137674e+01 -3.22150783e+01 2.23245738e+01 | 2.53137674e+01 -3.22150783e+01 2.23245738e+01 7 -2.63647660e+01 2.90343348e+01 2.09681760e+01 | -2.63647660e+01 2.90343348e+01 2.09681760e+01 8 1.44160988e+00 -5.26495728e+00 -1.90011137e+01 | 1.44160988e+00 -5.26495728e+00 -1.90011137e+01 9 -3.90611258e-01 8.44570086e+00 -2.42916361e+01 | -3.90611258e-01 8.44570086e+00 -2.42916361e+01 10 2.53137674e+01 -3.22150783e+01 2.23245738e+01 | 2.53137674e+01 -3.22150783e+01 2.23245738e+01 11 -2.63647660e+01 2.90343348e+01 2.09681760e+01 | -2.63647660e+01 2.90343348e+01 2.09681760e+01 12 1.44160988e+00 -5.26495728e+00 -1.90011137e+01 | 1.44160988e+00 -5.26495728e+00 -1.90011137e+01 13 -3.90611258e-01 8.44570086e+00 -2.42916361e+01 | -3.90611258e-01 8.44570086e+00 -2.42916361e+01 14 2.53137674e+01 -3.22150783e+01 2.23245738e+01 | 2.53137674e+01 -3.22150783e+01 2.23245738e+01 15 -2.63647660e+01 2.90343348e+01 2.09681760e+01 | -2.63647660e+01 2.90343348e+01 2.09681760e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFT (Configuration in file "config-Cr-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)) = 124.4853868592218 2^p V(r_1,...,r_N) = 124.48538685922189 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 1.87061606e+01 -5.19019514e+01 -5.05722800e+01 | 1.87061606e+01 -5.19019514e+01 -5.05722800e+01 1 -2.31797237e+00 1.97879373e+01 -5.61976540e+00 | -2.31797237e+00 1.97879373e+01 -5.61976540e+00 2 -5.10420032e+01 -6.23969136e+01 2.53654443e+01 | -5.10420032e+01 -6.23969136e+01 2.53654443e+01 3 3.46538149e+01 9.45109277e+01 3.08266011e+01 | 3.46538149e+01 9.45109277e+01 3.08266011e+01 4 1.87061606e+01 -5.19019514e+01 -5.05722800e+01 | 1.87061606e+01 -5.19019514e+01 -5.05722800e+01 5 -2.31797237e+00 1.97879373e+01 -5.61976540e+00 | -2.31797237e+00 1.97879373e+01 -5.61976540e+00 6 -5.10420032e+01 -6.23969136e+01 2.53654443e+01 | -5.10420032e+01 -6.23969136e+01 2.53654443e+01 7 3.46538149e+01 9.45109277e+01 3.08266011e+01 | 3.46538149e+01 9.45109277e+01 3.08266011e+01 8 1.87061606e+01 -5.19019514e+01 -5.05722800e+01 | 1.87061606e+01 -5.19019514e+01 -5.05722800e+01 9 -2.31797237e+00 1.97879373e+01 -5.61976540e+00 | -2.31797237e+00 1.97879373e+01 -5.61976540e+00 10 -5.10420032e+01 -6.23969136e+01 2.53654443e+01 | -5.10420032e+01 -6.23969136e+01 2.53654443e+01 11 3.46538149e+01 9.45109277e+01 3.08266011e+01 | 3.46538149e+01 9.45109277e+01 3.08266011e+01 12 1.87061606e+01 -5.19019514e+01 -5.05722800e+01 | 1.87061606e+01 -5.19019514e+01 -5.05722800e+01 13 -2.31797237e+00 1.97879373e+01 -5.61976540e+00 | -2.31797237e+00 1.97879373e+01 -5.61976540e+00 14 -5.10420032e+01 -6.23969136e+01 2.53654443e+01 | -5.10420032e+01 -6.23969136e+01 2.53654443e+01 15 3.46538149e+01 9.45109277e+01 3.08266011e+01 | 3.46538149e+01 9.45109277e+01 3.08266011e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFF (Configuration in file "config-Cr-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)) = 7.359179188506597 2^p V(r_1,...,r_N) = 7.359179188506587 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 1.50571096e+01 -2.78967513e+01 -1.05368753e+01 | 1.50571096e+01 -2.78967513e+01 -1.05368753e+01 1 -1.72024586e+01 2.30811780e+01 -2.61833722e+01 | -1.72024586e+01 2.30811780e+01 -2.61833722e+01 2 -3.32988160e+00 -8.49337287e+00 9.61889117e+00 | -3.32988160e+00 -8.49337287e+00 9.61889117e+00 3 5.47523060e+00 1.33089462e+01 2.71013563e+01 | 5.47523060e+00 1.33089462e+01 2.71013563e+01 4 1.50571096e+01 -2.78967513e+01 -1.05368753e+01 | 1.50571096e+01 -2.78967513e+01 -1.05368753e+01 5 -1.72024586e+01 2.30811780e+01 -2.61833722e+01 | -1.72024586e+01 2.30811780e+01 -2.61833722e+01 6 -3.32988160e+00 -8.49337287e+00 9.61889117e+00 | -3.32988160e+00 -8.49337287e+00 9.61889117e+00 7 5.47523060e+00 1.33089462e+01 2.71013563e+01 | 5.47523060e+00 1.33089462e+01 2.71013563e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTT (Configuration in file "config-Cr-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)) = 82.42639899826113 2^p V(r_1,...,r_N) = 82.42639899826112 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 -4.03249544e+01 -5.48854822e+00 -2.83552795e+01 | -4.03249544e+01 -5.48854822e+00 -2.83552795e+01 1 2.75899140e+01 -3.02427381e+01 -1.44330750e+01 | 2.75899140e+01 -3.02427381e+01 -1.44330750e+01 2 3.97262507e+01 1.94472296e+01 3.58402357e+01 | 3.97262507e+01 1.94472296e+01 3.58402357e+01 3 -2.69912104e+01 1.62840567e+01 6.94811877e+00 | -2.69912104e+01 1.62840567e+01 6.94811877e+00 4 -4.03249544e+01 -5.48854822e+00 -2.83552795e+01 | -4.03249544e+01 -5.48854822e+00 -2.83552795e+01 5 2.75899140e+01 -3.02427381e+01 -1.44330750e+01 | 2.75899140e+01 -3.02427381e+01 -1.44330750e+01 6 3.97262507e+01 1.94472296e+01 3.58402357e+01 | 3.97262507e+01 1.94472296e+01 3.58402357e+01 7 -2.69912104e+01 1.62840567e+01 6.94811877e+00 | -2.69912104e+01 1.62840567e+01 6.94811877e+00 8 -4.03249544e+01 -5.48854822e+00 -2.83552795e+01 | -4.03249544e+01 -5.48854822e+00 -2.83552795e+01 9 2.75899140e+01 -3.02427381e+01 -1.44330750e+01 | 2.75899140e+01 -3.02427381e+01 -1.44330750e+01 10 3.97262507e+01 1.94472296e+01 3.58402357e+01 | 3.97262507e+01 1.94472296e+01 3.58402357e+01 11 -2.69912104e+01 1.62840567e+01 6.94811877e+00 | -2.69912104e+01 1.62840567e+01 6.94811877e+00 12 -4.03249544e+01 -5.48854822e+00 -2.83552795e+01 | -4.03249544e+01 -5.48854822e+00 -2.83552795e+01 13 2.75899140e+01 -3.02427381e+01 -1.44330750e+01 | 2.75899140e+01 -3.02427381e+01 -1.44330750e+01 14 3.97262507e+01 1.94472296e+01 3.58402357e+01 | 3.97262507e+01 1.94472296e+01 3.58402357e+01 15 -2.69912104e+01 1.62840567e+01 6.94811877e+00 | -2.69912104e+01 1.62840567e+01 6.94811877e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTF (Configuration in file "config-Cr-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)) = 13.166316363785759 2^p V(r_1,...,r_N) = 13.166316363785763 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 -1.38454209e+01 -2.74746166e+01 -3.44031335e+01 | -1.38454209e+01 -2.74746166e+01 -3.44031335e+01 1 2.72379366e+01 1.02337797e+01 -9.01342695e+00 | 2.72379366e+01 1.02337797e+01 -9.01342695e+00 2 1.63245529e+01 2.37802295e+00 1.37960000e+01 | 1.63245529e+01 2.37802295e+00 1.37960000e+01 3 -2.97170685e+01 1.48628139e+01 2.96205605e+01 | -2.97170685e+01 1.48628139e+01 2.96205605e+01 4 -1.38454209e+01 -2.74746166e+01 -3.44031335e+01 | -1.38454209e+01 -2.74746166e+01 -3.44031335e+01 5 2.72379366e+01 1.02337797e+01 -9.01342695e+00 | 2.72379366e+01 1.02337797e+01 -9.01342695e+00 6 1.63245529e+01 2.37802295e+00 1.37960000e+01 | 1.63245529e+01 2.37802295e+00 1.37960000e+01 7 -2.97170685e+01 1.48628139e+01 2.96205605e+01 | -2.97170685e+01 1.48628139e+01 2.96205605e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FFT (Configuration in file "config-Cr-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)) = 16.684841267525563 2^p V(r_1,...,r_N) = 16.68484126752558 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 -2.01144765e+01 -3.33402585e+01 -1.37519258e+01 | -2.01144765e+01 -3.33402585e+01 -1.37519258e+01 1 1.02777612e+01 1.27915805e+01 -4.09569475e+00 | 1.02777612e+01 1.27915805e+01 -4.09569475e+00 2 3.96350377e+01 -1.60860086e+01 1.09892068e+01 | 3.96350377e+01 -1.60860086e+01 1.09892068e+01 3 -2.97983223e+01 3.66346866e+01 6.85841377e+00 | -2.97983223e+01 3.66346866e+01 6.85841377e+00 4 -2.01144765e+01 -3.33402585e+01 -1.37519258e+01 | -2.01144765e+01 -3.33402585e+01 -1.37519258e+01 5 1.02777612e+01 1.27915805e+01 -4.09569475e+00 | 1.02777612e+01 1.27915805e+01 -4.09569475e+00 6 3.96350377e+01 -1.60860086e+01 1.09892068e+01 | 3.96350377e+01 -1.60860086e+01 1.09892068e+01 7 -2.97983223e+01 3.66346866e+01 6.85841377e+00 | -2.97983223e+01 3.66346866e+01 6.85841377e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr, PBC = TTT (Configuration in file "config-CoCr-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)) = 34.564048641100186 2^p V(r_1,...,r_N) = 34.56404864110039 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 1.33305888e+01 3.47815670e+00 -1.69315496e+00 | 1.33305888e+01 3.47815670e+00 -1.69315496e+00 1 -1.74329658e+01 -3.38304450e+01 2.78863325e+01 | -1.74329658e+01 -3.38304450e+01 2.78863325e+01 2 -4.78365691e+00 3.17814506e+01 -2.45953573e+01 | -4.78365691e+00 3.17814506e+01 -2.45953573e+01 3 8.88603397e+00 -1.42916232e+00 -1.59782023e+00 | 8.88603397e+00 -1.42916232e+00 -1.59782023e+00 4 1.33305888e+01 3.47815670e+00 -1.69315496e+00 | 1.33305888e+01 3.47815670e+00 -1.69315496e+00 5 -1.74329658e+01 -3.38304450e+01 2.78863325e+01 | -1.74329658e+01 -3.38304450e+01 2.78863325e+01 6 -4.78365691e+00 3.17814506e+01 -2.45953573e+01 | -4.78365691e+00 3.17814506e+01 -2.45953573e+01 7 8.88603397e+00 -1.42916232e+00 -1.59782023e+00 | 8.88603397e+00 -1.42916232e+00 -1.59782023e+00 8 1.33305888e+01 3.47815670e+00 -1.69315496e+00 | 1.33305888e+01 3.47815670e+00 -1.69315496e+00 9 -1.74329658e+01 -3.38304450e+01 2.78863325e+01 | -1.74329658e+01 -3.38304450e+01 2.78863325e+01 10 -4.78365691e+00 3.17814506e+01 -2.45953573e+01 | -4.78365691e+00 3.17814506e+01 -2.45953573e+01 11 8.88603397e+00 -1.42916232e+00 -1.59782023e+00 | 8.88603397e+00 -1.42916232e+00 -1.59782023e+00 12 1.33305888e+01 3.47815670e+00 -1.69315496e+00 | 1.33305888e+01 3.47815670e+00 -1.69315496e+00 13 -1.74329658e+01 -3.38304450e+01 2.78863325e+01 | -1.74329658e+01 -3.38304450e+01 2.78863325e+01 14 -4.78365691e+00 3.17814506e+01 -2.45953573e+01 | -4.78365691e+00 3.17814506e+01 -2.45953573e+01 15 8.88603397e+00 -1.42916232e+00 -1.59782023e+00 | 8.88603397e+00 -1.42916232e+00 -1.59782023e+00 16 1.33305888e+01 3.47815670e+00 -1.69315496e+00 | 1.33305888e+01 3.47815670e+00 -1.69315496e+00 17 -1.74329658e+01 -3.38304450e+01 2.78863325e+01 | -1.74329658e+01 -3.38304450e+01 2.78863325e+01 18 -4.78365691e+00 3.17814506e+01 -2.45953573e+01 | -4.78365691e+00 3.17814506e+01 -2.45953573e+01 19 8.88603397e+00 -1.42916232e+00 -1.59782023e+00 | 8.88603397e+00 -1.42916232e+00 -1.59782023e+00 20 1.33305888e+01 3.47815670e+00 -1.69315496e+00 | 1.33305888e+01 3.47815670e+00 -1.69315496e+00 21 -1.74329658e+01 -3.38304450e+01 2.78863325e+01 | -1.74329658e+01 -3.38304450e+01 2.78863325e+01 22 -4.78365691e+00 3.17814506e+01 -2.45953573e+01 | -4.78365691e+00 3.17814506e+01 -2.45953573e+01 23 8.88603397e+00 -1.42916232e+00 -1.59782023e+00 | 8.88603397e+00 -1.42916232e+00 -1.59782023e+00 24 1.33305888e+01 3.47815670e+00 -1.69315496e+00 | 1.33305888e+01 3.47815670e+00 -1.69315496e+00 25 -1.74329658e+01 -3.38304450e+01 2.78863325e+01 | -1.74329658e+01 -3.38304450e+01 2.78863325e+01 26 -4.78365691e+00 3.17814506e+01 -2.45953573e+01 | -4.78365691e+00 3.17814506e+01 -2.45953573e+01 27 8.88603397e+00 -1.42916232e+00 -1.59782023e+00 | 8.88603397e+00 -1.42916232e+00 -1.59782023e+00 28 1.33305888e+01 3.47815670e+00 -1.69315496e+00 | 1.33305888e+01 3.47815670e+00 -1.69315496e+00 29 -1.74329658e+01 -3.38304450e+01 2.78863325e+01 | -1.74329658e+01 -3.38304450e+01 2.78863325e+01 30 -4.78365691e+00 3.17814506e+01 -2.45953573e+01 | -4.78365691e+00 3.17814506e+01 -2.45953573e+01 31 8.88603397e+00 -1.42916232e+00 -1.59782023e+00 | 8.88603397e+00 -1.42916232e+00 -1.59782023e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr, PBC = TTF (Configuration in file "config-CoCr-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)) = -7.237595921163893 2^p V(r_1,...,r_N) = -7.237595921163854 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 -2.35171118e+01 1.10168704e+01 -9.84541418e+00 | -2.35171118e+01 1.10168704e+01 -9.84541418e+00 1 1.85260612e+01 -1.60278103e+01 -1.00602103e+01 | 1.85260612e+01 -1.60278103e+01 -1.00602103e+01 2 9.89359939e+00 4.17429925e+00 1.35817725e+01 | 9.89359939e+00 4.17429925e+00 1.35817725e+01 3 -4.90254885e+00 8.36640621e-01 6.32385194e+00 | -4.90254885e+00 8.36640621e-01 6.32385194e+00 4 -2.35171118e+01 1.10168704e+01 -9.84541418e+00 | -2.35171118e+01 1.10168704e+01 -9.84541418e+00 5 1.85260612e+01 -1.60278103e+01 -1.00602103e+01 | 1.85260612e+01 -1.60278103e+01 -1.00602103e+01 6 9.89359939e+00 4.17429925e+00 1.35817725e+01 | 9.89359939e+00 4.17429925e+00 1.35817725e+01 7 -4.90254885e+00 8.36640621e-01 6.32385194e+00 | -4.90254885e+00 8.36640621e-01 6.32385194e+00 8 -2.35171118e+01 1.10168704e+01 -9.84541418e+00 | -2.35171118e+01 1.10168704e+01 -9.84541418e+00 9 1.85260612e+01 -1.60278103e+01 -1.00602103e+01 | 1.85260612e+01 -1.60278103e+01 -1.00602103e+01 10 9.89359939e+00 4.17429925e+00 1.35817725e+01 | 9.89359939e+00 4.17429925e+00 1.35817725e+01 11 -4.90254885e+00 8.36640621e-01 6.32385194e+00 | -4.90254885e+00 8.36640621e-01 6.32385194e+00 12 -2.35171118e+01 1.10168704e+01 -9.84541418e+00 | -2.35171118e+01 1.10168704e+01 -9.84541418e+00 13 1.85260612e+01 -1.60278103e+01 -1.00602103e+01 | 1.85260612e+01 -1.60278103e+01 -1.00602103e+01 14 9.89359939e+00 4.17429925e+00 1.35817725e+01 | 9.89359939e+00 4.17429925e+00 1.35817725e+01 15 -4.90254885e+00 8.36640621e-01 6.32385194e+00 | -4.90254885e+00 8.36640621e-01 6.32385194e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr, PBC = TFT (Configuration in file "config-CoCr-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)) = -5.326344074384417 2^p V(r_1,...,r_N) = -5.326344074384381 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 -2.19787687e+01 -7.25727182e+00 -2.02692228e+01 | -2.19787687e+01 -7.25727182e+00 -2.02692228e+01 1 1.15141198e+01 1.53977857e+01 -3.55798105e+00 | 1.15141198e+01 1.53977857e+01 -3.55798105e+00 2 1.43562901e+01 -1.29937133e+01 2.30088667e+01 | 1.43562901e+01 -1.29937133e+01 2.30088667e+01 3 -3.89164115e+00 4.85319934e+00 8.18337100e-01 | -3.89164115e+00 4.85319934e+00 8.18337100e-01 4 -2.19787687e+01 -7.25727182e+00 -2.02692228e+01 | -2.19787687e+01 -7.25727182e+00 -2.02692228e+01 5 1.15141198e+01 1.53977857e+01 -3.55798105e+00 | 1.15141198e+01 1.53977857e+01 -3.55798105e+00 6 1.43562901e+01 -1.29937133e+01 2.30088667e+01 | 1.43562901e+01 -1.29937133e+01 2.30088667e+01 7 -3.89164115e+00 4.85319934e+00 8.18337100e-01 | -3.89164115e+00 4.85319934e+00 8.18337100e-01 8 -2.19787687e+01 -7.25727182e+00 -2.02692228e+01 | -2.19787687e+01 -7.25727182e+00 -2.02692228e+01 9 1.15141198e+01 1.53977857e+01 -3.55798105e+00 | 1.15141198e+01 1.53977857e+01 -3.55798105e+00 10 1.43562901e+01 -1.29937133e+01 2.30088667e+01 | 1.43562901e+01 -1.29937133e+01 2.30088667e+01 11 -3.89164115e+00 4.85319934e+00 8.18337100e-01 | -3.89164115e+00 4.85319934e+00 8.18337100e-01 12 -2.19787687e+01 -7.25727182e+00 -2.02692228e+01 | -2.19787687e+01 -7.25727182e+00 -2.02692228e+01 13 1.15141198e+01 1.53977857e+01 -3.55798105e+00 | 1.15141198e+01 1.53977857e+01 -3.55798105e+00 14 1.43562901e+01 -1.29937133e+01 2.30088667e+01 | 1.43562901e+01 -1.29937133e+01 2.30088667e+01 15 -3.89164115e+00 4.85319934e+00 8.18337100e-01 | -3.89164115e+00 4.85319934e+00 8.18337100e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr, PBC = TFF (Configuration in file "config-CoCr-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)) = 0.925760396438309 2^p V(r_1,...,r_N) = 0.9257603964383008 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 1.87073490e+01 -2.60257190e+01 -1.13399812e+01 | 1.87073490e+01 -2.60257190e+01 -1.13399812e+01 1 -1.75650263e+01 2.68178127e+01 -1.79224963e+01 | -1.75650263e+01 2.68178127e+01 -1.79224963e+01 2 -9.94294623e+00 -1.38673867e+01 1.74729278e+01 | -9.94294623e+00 -1.38673867e+01 1.74729278e+01 3 8.80062353e+00 1.30752930e+01 1.17895497e+01 | 8.80062353e+00 1.30752930e+01 1.17895497e+01 4 1.87073490e+01 -2.60257190e+01 -1.13399812e+01 | 1.87073490e+01 -2.60257190e+01 -1.13399812e+01 5 -1.75650263e+01 2.68178127e+01 -1.79224963e+01 | -1.75650263e+01 2.68178127e+01 -1.79224963e+01 6 -9.94294623e+00 -1.38673867e+01 1.74729278e+01 | -9.94294623e+00 -1.38673867e+01 1.74729278e+01 7 8.80062353e+00 1.30752930e+01 1.17895497e+01 | 8.80062353e+00 1.30752930e+01 1.17895497e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr, PBC = FTT (Configuration in file "config-CoCr-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)) = -12.641135298936753 2^p V(r_1,...,r_N) = -12.641135298936764 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 -1.15481113e+01 1.38969864e+00 9.13913021e+00 | -1.15481113e+01 1.38969864e+00 9.13913021e+00 1 8.16529766e+00 6.29087107e+00 7.15992859e+00 | 8.16529766e+00 6.29087107e+00 7.15992859e+00 2 1.35946413e+01 -3.07484385e+00 -1.08671266e+01 | 1.35946413e+01 -3.07484385e+00 -1.08671266e+01 3 -1.02118276e+01 -4.60572586e+00 -5.43193223e+00 | -1.02118276e+01 -4.60572586e+00 -5.43193223e+00 4 -1.15481113e+01 1.38969864e+00 9.13913021e+00 | -1.15481113e+01 1.38969864e+00 9.13913021e+00 5 8.16529766e+00 6.29087107e+00 7.15992859e+00 | 8.16529766e+00 6.29087107e+00 7.15992859e+00 6 1.35946413e+01 -3.07484385e+00 -1.08671266e+01 | 1.35946413e+01 -3.07484385e+00 -1.08671266e+01 7 -1.02118276e+01 -4.60572586e+00 -5.43193223e+00 | -1.02118276e+01 -4.60572586e+00 -5.43193223e+00 8 -1.15481113e+01 1.38969864e+00 9.13913021e+00 | -1.15481113e+01 1.38969864e+00 9.13913021e+00 9 8.16529766e+00 6.29087107e+00 7.15992859e+00 | 8.16529766e+00 6.29087107e+00 7.15992859e+00 10 1.35946413e+01 -3.07484385e+00 -1.08671266e+01 | 1.35946413e+01 -3.07484385e+00 -1.08671266e+01 11 -1.02118276e+01 -4.60572586e+00 -5.43193223e+00 | -1.02118276e+01 -4.60572586e+00 -5.43193223e+00 12 -1.15481113e+01 1.38969864e+00 9.13913021e+00 | -1.15481113e+01 1.38969864e+00 9.13913021e+00 13 8.16529766e+00 6.29087107e+00 7.15992859e+00 | 8.16529766e+00 6.29087107e+00 7.15992859e+00 14 1.35946413e+01 -3.07484385e+00 -1.08671266e+01 | 1.35946413e+01 -3.07484385e+00 -1.08671266e+01 15 -1.02118276e+01 -4.60572586e+00 -5.43193223e+00 | -1.02118276e+01 -4.60572586e+00 -5.43193223e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr, PBC = FTF (Configuration in file "config-CoCr-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)) = 15.454191507896772 2^p V(r_1,...,r_N) = 15.454191507896766 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 -2.17341403e+01 -6.01582065e-01 -2.94678209e+01 | -2.17341403e+01 -6.01582065e-01 -2.94678209e+01 1 1.10923077e+00 6.82674733e+00 -1.85112548e+01 | 1.10923077e+00 6.82674733e+00 -1.85112548e+01 2 4.77993333e+01 1.57192172e+01 3.40773336e+01 | 4.77993333e+01 1.57192172e+01 3.40773336e+01 3 -2.71744238e+01 -2.19443825e+01 1.39017422e+01 | -2.71744238e+01 -2.19443825e+01 1.39017422e+01 4 -2.17341403e+01 -6.01582065e-01 -2.94678209e+01 | -2.17341403e+01 -6.01582065e-01 -2.94678209e+01 5 1.10923077e+00 6.82674733e+00 -1.85112548e+01 | 1.10923077e+00 6.82674733e+00 -1.85112548e+01 6 4.77993333e+01 1.57192172e+01 3.40773336e+01 | 4.77993333e+01 1.57192172e+01 3.40773336e+01 7 -2.71744238e+01 -2.19443825e+01 1.39017422e+01 | -2.71744238e+01 -2.19443825e+01 1.39017422e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr, PBC = FFT (Configuration in file "config-CoCr-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)) = -12.891362307226805 2^p V(r_1,...,r_N) = -12.8913623072268 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 -7.83051842e+00 -1.50321472e+01 -4.18087752e+00 | -7.83051842e+00 -1.50321472e+01 -4.18087752e+00 1 1.66644267e+01 1.28313481e+01 -3.63261137e+00 | 1.66644267e+01 1.28313481e+01 -3.63261137e+00 2 1.78559054e+00 -3.91843554e+00 4.52739553e+00 | 1.78559054e+00 -3.91843554e+00 4.52739553e+00 3 -1.06194988e+01 6.11923466e+00 3.28609336e+00 | -1.06194988e+01 6.11923466e+00 3.28609336e+00 4 -7.83051842e+00 -1.50321472e+01 -4.18087752e+00 | -7.83051842e+00 -1.50321472e+01 -4.18087752e+00 5 1.66644267e+01 1.28313481e+01 -3.63261137e+00 | 1.66644267e+01 1.28313481e+01 -3.63261137e+00 6 1.78559054e+00 -3.91843554e+00 4.52739553e+00 | 1.78559054e+00 -3.91843554e+00 4.52739553e+00 7 -1.06194988e+01 6.11923466e+00 3.28609336e+00 | -1.06194988e+01 6.11923466e+00 3.28609336e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2021-02-04 21:51:39) ===