!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 Supported species : Au Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTT (Configuration in file "config-Au-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)) = 430.5576822862506 2^p V(r_1,...,r_N) = 430.5576822862506 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 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 | 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 1 -3.38525501e+01 1.31553816e+01 1.06932634e+01 | -3.38525501e+01 1.31553816e+01 1.06932634e+01 2 -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 | -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 3 2.26170165e+01 9.74206197e+00 1.05224980e+01 | 2.26170165e+01 9.74206197e+00 1.05224980e+01 4 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 | 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 5 -3.38525501e+01 1.31553816e+01 1.06932634e+01 | -3.38525501e+01 1.31553816e+01 1.06932634e+01 6 -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 | -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 7 2.26170165e+01 9.74206197e+00 1.05224980e+01 | 2.26170165e+01 9.74206197e+00 1.05224980e+01 8 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 | 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 9 -3.38525501e+01 1.31553816e+01 1.06932634e+01 | -3.38525501e+01 1.31553816e+01 1.06932634e+01 10 -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 | -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 11 2.26170165e+01 9.74206197e+00 1.05224980e+01 | 2.26170165e+01 9.74206197e+00 1.05224980e+01 12 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 | 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 13 -3.38525501e+01 1.31553816e+01 1.06932634e+01 | -3.38525501e+01 1.31553816e+01 1.06932634e+01 14 -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 | -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 15 2.26170165e+01 9.74206197e+00 1.05224980e+01 | 2.26170165e+01 9.74206197e+00 1.05224980e+01 16 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 | 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 17 -3.38525501e+01 1.31553816e+01 1.06932634e+01 | -3.38525501e+01 1.31553816e+01 1.06932634e+01 18 -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 | -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 19 2.26170165e+01 9.74206197e+00 1.05224980e+01 | 2.26170165e+01 9.74206197e+00 1.05224980e+01 20 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 | 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 21 -3.38525501e+01 1.31553816e+01 1.06932634e+01 | -3.38525501e+01 1.31553816e+01 1.06932634e+01 22 -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 | -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 23 2.26170165e+01 9.74206197e+00 1.05224980e+01 | 2.26170165e+01 9.74206197e+00 1.05224980e+01 24 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 | 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 25 -3.38525501e+01 1.31553816e+01 1.06932634e+01 | -3.38525501e+01 1.31553816e+01 1.06932634e+01 26 -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 | -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 27 2.26170165e+01 9.74206197e+00 1.05224980e+01 | 2.26170165e+01 9.74206197e+00 1.05224980e+01 28 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 | 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 29 -3.38525501e+01 1.31553816e+01 1.06932634e+01 | -3.38525501e+01 1.31553816e+01 1.06932634e+01 30 -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 | -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 31 2.26170165e+01 9.74206197e+00 1.05224980e+01 | 2.26170165e+01 9.74206197e+00 1.05224980e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTF (Configuration in file "config-Au-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)) = 148.5729576218804 2^p V(r_1,...,r_N) = 148.5729576218805 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 -7.66861877e+00 -1.84793634e+01 -2.92414515e+01 | -7.66861877e+00 -1.84793634e+01 -2.92414515e+01 1 1.69440378e+01 2.34967135e+01 -3.64472644e+01 | 1.69440378e+01 2.34967135e+01 -3.64472644e+01 2 -1.29972179e+00 -1.98433078e+01 3.39602077e+01 | -1.29972179e+00 -1.98433078e+01 3.39602077e+01 3 -7.97569725e+00 1.48259577e+01 3.17285082e+01 | -7.97569725e+00 1.48259577e+01 3.17285082e+01 4 -7.66861877e+00 -1.84793634e+01 -2.92414515e+01 | -7.66861877e+00 -1.84793634e+01 -2.92414515e+01 5 1.69440378e+01 2.34967135e+01 -3.64472644e+01 | 1.69440378e+01 2.34967135e+01 -3.64472644e+01 6 -1.29972179e+00 -1.98433078e+01 3.39602077e+01 | -1.29972179e+00 -1.98433078e+01 3.39602077e+01 7 -7.97569725e+00 1.48259577e+01 3.17285082e+01 | -7.97569725e+00 1.48259577e+01 3.17285082e+01 8 -7.66861877e+00 -1.84793634e+01 -2.92414515e+01 | -7.66861877e+00 -1.84793634e+01 -2.92414515e+01 9 1.69440378e+01 2.34967135e+01 -3.64472644e+01 | 1.69440378e+01 2.34967135e+01 -3.64472644e+01 10 -1.29972179e+00 -1.98433078e+01 3.39602077e+01 | -1.29972179e+00 -1.98433078e+01 3.39602077e+01 11 -7.97569725e+00 1.48259577e+01 3.17285082e+01 | -7.97569725e+00 1.48259577e+01 3.17285082e+01 12 -7.66861877e+00 -1.84793634e+01 -2.92414515e+01 | -7.66861877e+00 -1.84793634e+01 -2.92414515e+01 13 1.69440378e+01 2.34967135e+01 -3.64472644e+01 | 1.69440378e+01 2.34967135e+01 -3.64472644e+01 14 -1.29972179e+00 -1.98433078e+01 3.39602077e+01 | -1.29972179e+00 -1.98433078e+01 3.39602077e+01 15 -7.97569725e+00 1.48259577e+01 3.17285082e+01 | -7.97569725e+00 1.48259577e+01 3.17285082e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFT (Configuration in file "config-Au-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)) = 211.8880395333118 2^p V(r_1,...,r_N) = 211.888039533312 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 -3.32141592e+01 -3.75617656e+01 1.52840592e+01 | -3.32141592e+01 -3.75617656e+01 1.52840592e+01 1 3.46904387e+01 3.73415159e+01 1.42185577e+01 | 3.46904387e+01 3.73415159e+01 1.42185577e+01 2 3.12243932e+01 -3.93124000e+01 -1.75937550e+01 | 3.12243932e+01 -3.93124000e+01 -1.75937550e+01 3 -3.27006727e+01 3.95326496e+01 -1.19088620e+01 | -3.27006727e+01 3.95326496e+01 -1.19088620e+01 4 -3.32141592e+01 -3.75617656e+01 1.52840592e+01 | -3.32141592e+01 -3.75617656e+01 1.52840592e+01 5 3.46904387e+01 3.73415159e+01 1.42185577e+01 | 3.46904387e+01 3.73415159e+01 1.42185577e+01 6 3.12243932e+01 -3.93124000e+01 -1.75937550e+01 | 3.12243932e+01 -3.93124000e+01 -1.75937550e+01 7 -3.27006727e+01 3.95326496e+01 -1.19088620e+01 | -3.27006727e+01 3.95326496e+01 -1.19088620e+01 8 -3.32141592e+01 -3.75617656e+01 1.52840592e+01 | -3.32141592e+01 -3.75617656e+01 1.52840592e+01 9 3.46904387e+01 3.73415159e+01 1.42185577e+01 | 3.46904387e+01 3.73415159e+01 1.42185577e+01 10 3.12243932e+01 -3.93124000e+01 -1.75937550e+01 | 3.12243932e+01 -3.93124000e+01 -1.75937550e+01 11 -3.27006727e+01 3.95326496e+01 -1.19088620e+01 | -3.27006727e+01 3.95326496e+01 -1.19088620e+01 12 -3.32141592e+01 -3.75617656e+01 1.52840592e+01 | -3.32141592e+01 -3.75617656e+01 1.52840592e+01 13 3.46904387e+01 3.73415159e+01 1.42185577e+01 | 3.46904387e+01 3.73415159e+01 1.42185577e+01 14 3.12243932e+01 -3.93124000e+01 -1.75937550e+01 | 3.12243932e+01 -3.93124000e+01 -1.75937550e+01 15 -3.27006727e+01 3.95326496e+01 -1.19088620e+01 | -3.27006727e+01 3.95326496e+01 -1.19088620e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFF (Configuration in file "config-Au-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)) = 27.347872859959086 2^p V(r_1,...,r_N) = 27.347872859959086 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 -1.61473765e+01 -2.68808271e+01 -1.74817806e+01 | -1.61473765e+01 -2.68808271e+01 -1.74817806e+01 1 1.77777019e+01 2.77958990e+01 -2.06827696e+01 | 1.77777019e+01 2.77958990e+01 -2.06827696e+01 2 1.19216799e+01 -2.58100374e+01 1.97459756e+01 | 1.19216799e+01 -2.58100374e+01 1.97459756e+01 3 -1.35520053e+01 2.48949655e+01 1.84185745e+01 | -1.35520053e+01 2.48949655e+01 1.84185745e+01 4 -1.61473765e+01 -2.68808271e+01 -1.74817806e+01 | -1.61473765e+01 -2.68808271e+01 -1.74817806e+01 5 1.77777019e+01 2.77958990e+01 -2.06827696e+01 | 1.77777019e+01 2.77958990e+01 -2.06827696e+01 6 1.19216799e+01 -2.58100374e+01 1.97459756e+01 | 1.19216799e+01 -2.58100374e+01 1.97459756e+01 7 -1.35520053e+01 2.48949655e+01 1.84185745e+01 | -1.35520053e+01 2.48949655e+01 1.84185745e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTT (Configuration in file "config-Au-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)) = 202.49605458147107 2^p V(r_1,...,r_N) = 202.49605458147113 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 -3.95206465e+01 -7.97687584e+00 3.22045105e+01 | -3.95206465e+01 -7.97687584e+00 3.22045105e+01 1 3.50099011e+01 -2.28262049e+01 1.02959423e+01 | 3.50099011e+01 -2.28262049e+01 1.02959423e+01 2 4.02104287e+01 1.75866335e+01 -1.17747727e+01 | 4.02104287e+01 1.75866335e+01 -1.17747727e+01 3 -3.56996833e+01 1.32164472e+01 -3.07256801e+01 | -3.56996833e+01 1.32164472e+01 -3.07256801e+01 4 -3.95206465e+01 -7.97687584e+00 3.22045105e+01 | -3.95206465e+01 -7.97687584e+00 3.22045105e+01 5 3.50099011e+01 -2.28262049e+01 1.02959423e+01 | 3.50099011e+01 -2.28262049e+01 1.02959423e+01 6 4.02104287e+01 1.75866335e+01 -1.17747727e+01 | 4.02104287e+01 1.75866335e+01 -1.17747727e+01 7 -3.56996833e+01 1.32164472e+01 -3.07256801e+01 | -3.56996833e+01 1.32164472e+01 -3.07256801e+01 8 -3.95206465e+01 -7.97687584e+00 3.22045105e+01 | -3.95206465e+01 -7.97687584e+00 3.22045105e+01 9 3.50099011e+01 -2.28262049e+01 1.02959423e+01 | 3.50099011e+01 -2.28262049e+01 1.02959423e+01 10 4.02104287e+01 1.75866335e+01 -1.17747727e+01 | 4.02104287e+01 1.75866335e+01 -1.17747727e+01 11 -3.56996833e+01 1.32164472e+01 -3.07256801e+01 | -3.56996833e+01 1.32164472e+01 -3.07256801e+01 12 -3.95206465e+01 -7.97687584e+00 3.22045105e+01 | -3.95206465e+01 -7.97687584e+00 3.22045105e+01 13 3.50099011e+01 -2.28262049e+01 1.02959423e+01 | 3.50099011e+01 -2.28262049e+01 1.02959423e+01 14 4.02104287e+01 1.75866335e+01 -1.17747727e+01 | 4.02104287e+01 1.75866335e+01 -1.17747727e+01 15 -3.56996833e+01 1.32164472e+01 -3.07256801e+01 | -3.56996833e+01 1.32164472e+01 -3.07256801e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTF (Configuration in file "config-Au-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)) = 100.34463586374322 2^p V(r_1,...,r_N) = 100.34463586374328 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 -3.93081242e+01 -2.42177617e+01 -4.01926023e+01 | -3.93081242e+01 -2.42177617e+01 -4.01926023e+01 1 4.18169558e+01 1.90291817e+01 -3.84594547e+01 | 4.18169558e+01 1.90291817e+01 -3.84594547e+01 2 3.79312573e+01 -1.88199420e+01 3.98448091e+01 | 3.79312573e+01 -1.88199420e+01 3.98448091e+01 3 -4.04400890e+01 2.40085220e+01 3.88072479e+01 | -4.04400890e+01 2.40085220e+01 3.88072479e+01 4 -3.93081242e+01 -2.42177617e+01 -4.01926023e+01 | -3.93081242e+01 -2.42177617e+01 -4.01926023e+01 5 4.18169558e+01 1.90291817e+01 -3.84594547e+01 | 4.18169558e+01 1.90291817e+01 -3.84594547e+01 6 3.79312573e+01 -1.88199420e+01 3.98448091e+01 | 3.79312573e+01 -1.88199420e+01 3.98448091e+01 7 -4.04400890e+01 2.40085220e+01 3.88072479e+01 | -4.04400890e+01 2.40085220e+01 3.88072479e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FFT (Configuration in file "config-Au-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)) = 119.08998083830319 2^p V(r_1,...,r_N) = 119.08998083830316 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 -4.11021554e+01 -4.24506071e+01 1.27096903e+01 | -4.11021554e+01 -4.24506071e+01 1.27096903e+01 1 4.09018747e+01 4.26798772e+01 1.15184760e+01 | 4.09018747e+01 4.26798772e+01 1.15184760e+01 2 5.32903875e+01 -4.79699455e+01 -1.05336993e+01 | 5.32903875e+01 -4.79699455e+01 -1.05336993e+01 3 -5.30901068e+01 4.77406755e+01 -1.36944671e+01 | -5.30901068e+01 4.77406755e+01 -1.36944671e+01 4 -4.11021554e+01 -4.24506071e+01 1.27096903e+01 | -4.11021554e+01 -4.24506071e+01 1.27096903e+01 5 4.09018747e+01 4.26798772e+01 1.15184760e+01 | 4.09018747e+01 4.26798772e+01 1.15184760e+01 6 5.32903875e+01 -4.79699455e+01 -1.05336993e+01 | 5.32903875e+01 -4.79699455e+01 -1.05336993e+01 7 -5.30901068e+01 4.77406755e+01 -1.36944671e+01 | -5.30901068e+01 4.77406755e+01 -1.36944671e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTT (Configuration in file "config-Si-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)) = -65.40621111750956 2^p V(r_1,...,r_N) = -65.40621111750964 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 -1.25168046e+01 -1.18936090e+01 1.24336576e+01 | -1.25168046e+01 -1.18936090e+01 1.24336576e+01 1 7.99897272e+00 5.25569883e+00 -1.27269176e+01 | 7.99897272e+00 5.25569883e+00 -1.27269176e+01 2 4.92519564e+00 -9.14226234e+00 -5.34775012e+00 | 4.92519564e+00 -9.14226234e+00 -5.34775012e+00 3 -4.07363718e-01 1.57801725e+01 5.64101013e+00 | -4.07363718e-01 1.57801725e+01 5.64101013e+00 4 -1.25168046e+01 -1.18936090e+01 1.24336576e+01 | -1.25168046e+01 -1.18936090e+01 1.24336576e+01 5 7.99897272e+00 5.25569883e+00 -1.27269176e+01 | 7.99897272e+00 5.25569883e+00 -1.27269176e+01 6 4.92519564e+00 -9.14226234e+00 -5.34775012e+00 | 4.92519564e+00 -9.14226234e+00 -5.34775012e+00 7 -4.07363718e-01 1.57801725e+01 5.64101013e+00 | -4.07363718e-01 1.57801725e+01 5.64101013e+00 8 -1.25168046e+01 -1.18936090e+01 1.24336576e+01 | -1.25168046e+01 -1.18936090e+01 1.24336576e+01 9 7.99897272e+00 5.25569883e+00 -1.27269176e+01 | 7.99897272e+00 5.25569883e+00 -1.27269176e+01 10 4.92519564e+00 -9.14226234e+00 -5.34775012e+00 | 4.92519564e+00 -9.14226234e+00 -5.34775012e+00 11 -4.07363718e-01 1.57801725e+01 5.64101013e+00 | -4.07363718e-01 1.57801725e+01 5.64101013e+00 12 -1.25168046e+01 -1.18936090e+01 1.24336576e+01 | -1.25168046e+01 -1.18936090e+01 1.24336576e+01 13 7.99897272e+00 5.25569883e+00 -1.27269176e+01 | 7.99897272e+00 5.25569883e+00 -1.27269176e+01 14 4.92519564e+00 -9.14226234e+00 -5.34775012e+00 | 4.92519564e+00 -9.14226234e+00 -5.34775012e+00 15 -4.07363718e-01 1.57801725e+01 5.64101013e+00 | -4.07363718e-01 1.57801725e+01 5.64101013e+00 16 -1.25168046e+01 -1.18936090e+01 1.24336576e+01 | -1.25168046e+01 -1.18936090e+01 1.24336576e+01 17 7.99897272e+00 5.25569883e+00 -1.27269176e+01 | 7.99897272e+00 5.25569883e+00 -1.27269176e+01 18 4.92519564e+00 -9.14226234e+00 -5.34775012e+00 | 4.92519564e+00 -9.14226234e+00 -5.34775012e+00 19 -4.07363718e-01 1.57801725e+01 5.64101013e+00 | -4.07363718e-01 1.57801725e+01 5.64101013e+00 20 -1.25168046e+01 -1.18936090e+01 1.24336576e+01 | -1.25168046e+01 -1.18936090e+01 1.24336576e+01 21 7.99897272e+00 5.25569883e+00 -1.27269176e+01 | 7.99897272e+00 5.25569883e+00 -1.27269176e+01 22 4.92519564e+00 -9.14226234e+00 -5.34775012e+00 | 4.92519564e+00 -9.14226234e+00 -5.34775012e+00 23 -4.07363718e-01 1.57801725e+01 5.64101013e+00 | -4.07363718e-01 1.57801725e+01 5.64101013e+00 24 -1.25168046e+01 -1.18936090e+01 1.24336576e+01 | -1.25168046e+01 -1.18936090e+01 1.24336576e+01 25 7.99897272e+00 5.25569883e+00 -1.27269176e+01 | 7.99897272e+00 5.25569883e+00 -1.27269176e+01 26 4.92519564e+00 -9.14226234e+00 -5.34775012e+00 | 4.92519564e+00 -9.14226234e+00 -5.34775012e+00 27 -4.07363718e-01 1.57801725e+01 5.64101013e+00 | -4.07363718e-01 1.57801725e+01 5.64101013e+00 28 -1.25168046e+01 -1.18936090e+01 1.24336576e+01 | -1.25168046e+01 -1.18936090e+01 1.24336576e+01 29 7.99897272e+00 5.25569883e+00 -1.27269176e+01 | 7.99897272e+00 5.25569883e+00 -1.27269176e+01 30 4.92519564e+00 -9.14226234e+00 -5.34775012e+00 | 4.92519564e+00 -9.14226234e+00 -5.34775012e+00 31 -4.07363718e-01 1.57801725e+01 5.64101013e+00 | -4.07363718e-01 1.57801725e+01 5.64101013e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTF (Configuration in file "config-Si-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)) = -9.92608109448954 2^p V(r_1,...,r_N) = -9.926081094489476 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 -4.19116493e+00 -7.66036165e+00 -1.77132198e+01 | -4.19116493e+00 -7.66036165e+00 -1.77132198e+01 1 1.58068605e+00 1.07183222e+01 -1.74478065e+01 | 1.58068605e+00 1.07183222e+01 -1.74478065e+01 2 1.12599567e+01 -6.40465312e+00 1.71333621e+01 | 1.12599567e+01 -6.40465312e+00 1.71333621e+01 3 -8.64947783e+00 3.34669253e+00 1.80276642e+01 | -8.64947783e+00 3.34669253e+00 1.80276642e+01 4 -4.19116493e+00 -7.66036165e+00 -1.77132198e+01 | -4.19116493e+00 -7.66036165e+00 -1.77132198e+01 5 1.58068605e+00 1.07183222e+01 -1.74478065e+01 | 1.58068605e+00 1.07183222e+01 -1.74478065e+01 6 1.12599567e+01 -6.40465312e+00 1.71333621e+01 | 1.12599567e+01 -6.40465312e+00 1.71333621e+01 7 -8.64947783e+00 3.34669253e+00 1.80276642e+01 | -8.64947783e+00 3.34669253e+00 1.80276642e+01 8 -4.19116493e+00 -7.66036165e+00 -1.77132198e+01 | -4.19116493e+00 -7.66036165e+00 -1.77132198e+01 9 1.58068605e+00 1.07183222e+01 -1.74478065e+01 | 1.58068605e+00 1.07183222e+01 -1.74478065e+01 10 1.12599567e+01 -6.40465312e+00 1.71333621e+01 | 1.12599567e+01 -6.40465312e+00 1.71333621e+01 11 -8.64947783e+00 3.34669253e+00 1.80276642e+01 | -8.64947783e+00 3.34669253e+00 1.80276642e+01 12 -4.19116493e+00 -7.66036165e+00 -1.77132198e+01 | -4.19116493e+00 -7.66036165e+00 -1.77132198e+01 13 1.58068605e+00 1.07183222e+01 -1.74478065e+01 | 1.58068605e+00 1.07183222e+01 -1.74478065e+01 14 1.12599567e+01 -6.40465312e+00 1.71333621e+01 | 1.12599567e+01 -6.40465312e+00 1.71333621e+01 15 -8.64947783e+00 3.34669253e+00 1.80276642e+01 | -8.64947783e+00 3.34669253e+00 1.80276642e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFT (Configuration in file "config-Si-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)) = 14.914470039812542 2^p V(r_1,...,r_N) = 14.91447003981249 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 -7.39318412e+00 -1.88186440e+01 1.45457342e+01 | -7.39318412e+00 -1.88186440e+01 1.45457342e+01 1 2.07857931e-01 2.46110415e+01 1.70754551e+01 | 2.07857931e-01 2.46110415e+01 1.70754551e+01 2 5.91580405e+00 -2.38546334e+01 -2.00670370e+01 | 5.91580405e+00 -2.38546334e+01 -2.00670370e+01 3 1.26952213e+00 1.80622359e+01 -1.15541524e+01 | 1.26952213e+00 1.80622359e+01 -1.15541524e+01 4 -7.39318412e+00 -1.88186440e+01 1.45457342e+01 | -7.39318412e+00 -1.88186440e+01 1.45457342e+01 5 2.07857931e-01 2.46110415e+01 1.70754551e+01 | 2.07857931e-01 2.46110415e+01 1.70754551e+01 6 5.91580405e+00 -2.38546334e+01 -2.00670370e+01 | 5.91580405e+00 -2.38546334e+01 -2.00670370e+01 7 1.26952213e+00 1.80622359e+01 -1.15541524e+01 | 1.26952213e+00 1.80622359e+01 -1.15541524e+01 8 -7.39318412e+00 -1.88186440e+01 1.45457342e+01 | -7.39318412e+00 -1.88186440e+01 1.45457342e+01 9 2.07857931e-01 2.46110415e+01 1.70754551e+01 | 2.07857931e-01 2.46110415e+01 1.70754551e+01 10 5.91580405e+00 -2.38546334e+01 -2.00670370e+01 | 5.91580405e+00 -2.38546334e+01 -2.00670370e+01 11 1.26952213e+00 1.80622359e+01 -1.15541524e+01 | 1.26952213e+00 1.80622359e+01 -1.15541524e+01 12 -7.39318412e+00 -1.88186440e+01 1.45457342e+01 | -7.39318412e+00 -1.88186440e+01 1.45457342e+01 13 2.07857931e-01 2.46110415e+01 1.70754551e+01 | 2.07857931e-01 2.46110415e+01 1.70754551e+01 14 5.91580405e+00 -2.38546334e+01 -2.00670370e+01 | 5.91580405e+00 -2.38546334e+01 -2.00670370e+01 15 1.26952213e+00 1.80622359e+01 -1.15541524e+01 | 1.26952213e+00 1.80622359e+01 -1.15541524e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFF (Configuration in file "config-Si-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)) = -10.120476540065317 2^p V(r_1,...,r_N) = -10.120476540065322 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 -4.05917729e+00 -1.25926133e+01 -9.25428094e+00 | -4.05917729e+00 -1.25926133e+01 -9.25428094e+00 1 8.57377548e+00 9.44790789e+00 -9.18058402e+00 | 8.57377548e+00 9.44790789e+00 -9.18058402e+00 2 -1.05265551e+00 -6.51377461e+00 5.88008170e+00 | -1.05265551e+00 -6.51377461e+00 5.88008170e+00 3 -3.46194268e+00 9.65848004e+00 1.25547833e+01 | -3.46194268e+00 9.65848004e+00 1.25547833e+01 4 -4.05917729e+00 -1.25926133e+01 -9.25428094e+00 | -4.05917729e+00 -1.25926133e+01 -9.25428094e+00 5 8.57377548e+00 9.44790789e+00 -9.18058402e+00 | 8.57377548e+00 9.44790789e+00 -9.18058402e+00 6 -1.05265551e+00 -6.51377461e+00 5.88008170e+00 | -1.05265551e+00 -6.51377461e+00 5.88008170e+00 7 -3.46194268e+00 9.65848004e+00 1.25547833e+01 | -3.46194268e+00 9.65848004e+00 1.25547833e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTT (Configuration in file "config-Si-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)) = 16.482836551612504 2^p V(r_1,...,r_N) = 16.482836551612493 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 -1.78279096e+01 -4.67411178e+00 -3.39442691e+00 | -1.78279096e+01 -4.67411178e+00 -3.39442691e+00 1 1.89603288e+01 -1.43363027e+01 -1.24090838e+01 | 1.89603288e+01 -1.43363027e+01 -1.24090838e+01 2 1.61557386e+01 1.30439473e+01 1.55677324e+01 | 1.61557386e+01 1.30439473e+01 1.55677324e+01 3 -1.72881577e+01 5.96646711e+00 2.35778344e-01 | -1.72881577e+01 5.96646711e+00 2.35778344e-01 4 -1.78279096e+01 -4.67411178e+00 -3.39442691e+00 | -1.78279096e+01 -4.67411178e+00 -3.39442691e+00 5 1.89603288e+01 -1.43363027e+01 -1.24090838e+01 | 1.89603288e+01 -1.43363027e+01 -1.24090838e+01 6 1.61557386e+01 1.30439473e+01 1.55677324e+01 | 1.61557386e+01 1.30439473e+01 1.55677324e+01 7 -1.72881577e+01 5.96646711e+00 2.35778344e-01 | -1.72881577e+01 5.96646711e+00 2.35778344e-01 8 -1.78279096e+01 -4.67411178e+00 -3.39442691e+00 | -1.78279096e+01 -4.67411178e+00 -3.39442691e+00 9 1.89603288e+01 -1.43363027e+01 -1.24090838e+01 | 1.89603288e+01 -1.43363027e+01 -1.24090838e+01 10 1.61557386e+01 1.30439473e+01 1.55677324e+01 | 1.61557386e+01 1.30439473e+01 1.55677324e+01 11 -1.72881577e+01 5.96646711e+00 2.35778344e-01 | -1.72881577e+01 5.96646711e+00 2.35778344e-01 12 -1.78279096e+01 -4.67411178e+00 -3.39442691e+00 | -1.78279096e+01 -4.67411178e+00 -3.39442691e+00 13 1.89603288e+01 -1.43363027e+01 -1.24090838e+01 | 1.89603288e+01 -1.43363027e+01 -1.24090838e+01 14 1.61557386e+01 1.30439473e+01 1.55677324e+01 | 1.61557386e+01 1.30439473e+01 1.55677324e+01 15 -1.72881577e+01 5.96646711e+00 2.35778344e-01 | -1.72881577e+01 5.96646711e+00 2.35778344e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTF (Configuration in file "config-Si-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)) = 2.518879573600701 2^p V(r_1,...,r_N) = 2.518879573600702 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 -9.57338201e+00 -1.12717989e+01 -1.81706106e+01 | -9.57338201e+00 -1.12717989e+01 -1.81706106e+01 1 1.57526774e+01 4.68593126e+00 -7.08876193e+00 | 1.57526774e+01 4.68593126e+00 -7.08876193e+00 2 1.10381233e+01 -1.73031157e+00 1.28792989e+01 | 1.10381233e+01 -1.73031157e+00 1.28792989e+01 3 -1.72174187e+01 8.31617922e+00 1.23800736e+01 | -1.72174187e+01 8.31617922e+00 1.23800736e+01 4 -9.57338201e+00 -1.12717989e+01 -1.81706106e+01 | -9.57338201e+00 -1.12717989e+01 -1.81706106e+01 5 1.57526774e+01 4.68593126e+00 -7.08876193e+00 | 1.57526774e+01 4.68593126e+00 -7.08876193e+00 6 1.10381233e+01 -1.73031157e+00 1.28792989e+01 | 1.10381233e+01 -1.73031157e+00 1.28792989e+01 7 -1.72174187e+01 8.31617922e+00 1.23800736e+01 | -1.72174187e+01 8.31617922e+00 1.23800736e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FFT (Configuration in file "config-Si-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)) = 4.017765896786627 2^p V(r_1,...,r_N) = 4.017765896786631 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 -1.11202925e+01 -1.66500185e+01 -4.48862648e+00 | -1.11202925e+01 -1.66500185e+01 -4.48862648e+00 1 9.27074031e+00 1.31397363e+01 -4.38509466e+00 | 9.27074031e+00 1.31397363e+01 -4.38509466e+00 2 1.60848614e+01 -9.68730958e+00 5.19906994e+00 | 1.60848614e+01 -9.68730958e+00 5.19906994e+00 3 -1.42353092e+01 1.31975918e+01 3.67465119e+00 | -1.42353092e+01 1.31975918e+01 3.67465119e+00 4 -1.11202925e+01 -1.66500185e+01 -4.48862648e+00 | -1.11202925e+01 -1.66500185e+01 -4.48862648e+00 5 9.27074031e+00 1.31397363e+01 -4.38509466e+00 | 9.27074031e+00 1.31397363e+01 -4.38509466e+00 6 1.60848614e+01 -9.68730958e+00 5.19906994e+00 | 1.60848614e+01 -9.68730958e+00 5.19906994e+00 7 -1.42353092e+01 1.31975918e+01 3.67465119e+00 | -1.42353092e+01 1.31975918e+01 3.67465119e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Si, PBC = TTT (Configuration in file "config-AuSi-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)) = 89.55466781216404 2^p V(r_1,...,r_N) = 89.554667812164 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 -2.06331759e+01 -3.07813989e+01 -8.14962149e+00 | -2.06331759e+01 -3.07813989e+01 -8.14962149e+00 1 2.21152869e+01 1.31061405e+01 -7.30688750e+00 | 2.21152869e+01 1.31061405e+01 -7.30688750e+00 2 1.81192755e+01 -3.48750004e+00 5.24832892e+00 | 1.81192755e+01 -3.48750004e+00 5.24832892e+00 3 -1.96013864e+01 2.11627585e+01 1.02081801e+01 | -1.96013864e+01 2.11627585e+01 1.02081801e+01 4 -2.06331759e+01 -3.07813989e+01 -8.14962149e+00 | -2.06331759e+01 -3.07813989e+01 -8.14962149e+00 5 2.21152869e+01 1.31061405e+01 -7.30688750e+00 | 2.21152869e+01 1.31061405e+01 -7.30688750e+00 6 1.81192755e+01 -3.48750004e+00 5.24832892e+00 | 1.81192755e+01 -3.48750004e+00 5.24832892e+00 7 -1.96013864e+01 2.11627585e+01 1.02081801e+01 | -1.96013864e+01 2.11627585e+01 1.02081801e+01 8 -2.06331759e+01 -3.07813989e+01 -8.14962149e+00 | -2.06331759e+01 -3.07813989e+01 -8.14962149e+00 9 2.21152869e+01 1.31061405e+01 -7.30688750e+00 | 2.21152869e+01 1.31061405e+01 -7.30688750e+00 10 1.81192755e+01 -3.48750004e+00 5.24832892e+00 | 1.81192755e+01 -3.48750004e+00 5.24832892e+00 11 -1.96013864e+01 2.11627585e+01 1.02081801e+01 | -1.96013864e+01 2.11627585e+01 1.02081801e+01 12 -2.06331759e+01 -3.07813989e+01 -8.14962149e+00 | -2.06331759e+01 -3.07813989e+01 -8.14962149e+00 13 2.21152869e+01 1.31061405e+01 -7.30688750e+00 | 2.21152869e+01 1.31061405e+01 -7.30688750e+00 14 1.81192755e+01 -3.48750004e+00 5.24832892e+00 | 1.81192755e+01 -3.48750004e+00 5.24832892e+00 15 -1.96013864e+01 2.11627585e+01 1.02081801e+01 | -1.96013864e+01 2.11627585e+01 1.02081801e+01 16 -2.06331759e+01 -3.07813989e+01 -8.14962149e+00 | -2.06331759e+01 -3.07813989e+01 -8.14962149e+00 17 2.21152869e+01 1.31061405e+01 -7.30688750e+00 | 2.21152869e+01 1.31061405e+01 -7.30688750e+00 18 1.81192755e+01 -3.48750004e+00 5.24832892e+00 | 1.81192755e+01 -3.48750004e+00 5.24832892e+00 19 -1.96013864e+01 2.11627585e+01 1.02081801e+01 | -1.96013864e+01 2.11627585e+01 1.02081801e+01 20 -2.06331759e+01 -3.07813989e+01 -8.14962149e+00 | -2.06331759e+01 -3.07813989e+01 -8.14962149e+00 21 2.21152869e+01 1.31061405e+01 -7.30688750e+00 | 2.21152869e+01 1.31061405e+01 -7.30688750e+00 22 1.81192755e+01 -3.48750004e+00 5.24832892e+00 | 1.81192755e+01 -3.48750004e+00 5.24832892e+00 23 -1.96013864e+01 2.11627585e+01 1.02081801e+01 | -1.96013864e+01 2.11627585e+01 1.02081801e+01 24 -2.06331759e+01 -3.07813989e+01 -8.14962149e+00 | -2.06331759e+01 -3.07813989e+01 -8.14962149e+00 25 2.21152869e+01 1.31061405e+01 -7.30688750e+00 | 2.21152869e+01 1.31061405e+01 -7.30688750e+00 26 1.81192755e+01 -3.48750004e+00 5.24832892e+00 | 1.81192755e+01 -3.48750004e+00 5.24832892e+00 27 -1.96013864e+01 2.11627585e+01 1.02081801e+01 | -1.96013864e+01 2.11627585e+01 1.02081801e+01 28 -2.06331759e+01 -3.07813989e+01 -8.14962149e+00 | -2.06331759e+01 -3.07813989e+01 -8.14962149e+00 29 2.21152869e+01 1.31061405e+01 -7.30688750e+00 | 2.21152869e+01 1.31061405e+01 -7.30688750e+00 30 1.81192755e+01 -3.48750004e+00 5.24832892e+00 | 1.81192755e+01 -3.48750004e+00 5.24832892e+00 31 -1.96013864e+01 2.11627585e+01 1.02081801e+01 | -1.96013864e+01 2.11627585e+01 1.02081801e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Si, PBC = TTF (Configuration in file "config-AuSi-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)) = 88.40348832539391 2^p V(r_1,...,r_N) = 88.40348832539406 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 -2.39493875e+01 -3.62824160e+00 -3.68284862e+01 | -2.39493875e+01 -3.62824160e+00 -3.68284862e+01 1 6.86765093e+00 7.30565977e+00 -1.89198778e+01 | 6.86765093e+00 7.30565977e+00 -1.89198778e+01 2 2.31559438e+01 -1.26947099e+01 3.57748732e+01 | 2.31559438e+01 -1.26947099e+01 3.57748732e+01 3 -6.07420719e+00 9.01729178e+00 1.99734909e+01 | -6.07420719e+00 9.01729178e+00 1.99734909e+01 4 -2.39493875e+01 -3.62824160e+00 -3.68284862e+01 | -2.39493875e+01 -3.62824160e+00 -3.68284862e+01 5 6.86765093e+00 7.30565977e+00 -1.89198778e+01 | 6.86765093e+00 7.30565977e+00 -1.89198778e+01 6 2.31559438e+01 -1.26947099e+01 3.57748732e+01 | 2.31559438e+01 -1.26947099e+01 3.57748732e+01 7 -6.07420719e+00 9.01729178e+00 1.99734909e+01 | -6.07420719e+00 9.01729178e+00 1.99734909e+01 8 -2.39493875e+01 -3.62824160e+00 -3.68284862e+01 | -2.39493875e+01 -3.62824160e+00 -3.68284862e+01 9 6.86765093e+00 7.30565977e+00 -1.89198778e+01 | 6.86765093e+00 7.30565977e+00 -1.89198778e+01 10 2.31559438e+01 -1.26947099e+01 3.57748732e+01 | 2.31559438e+01 -1.26947099e+01 3.57748732e+01 11 -6.07420719e+00 9.01729178e+00 1.99734909e+01 | -6.07420719e+00 9.01729178e+00 1.99734909e+01 12 -2.39493875e+01 -3.62824160e+00 -3.68284862e+01 | -2.39493875e+01 -3.62824160e+00 -3.68284862e+01 13 6.86765093e+00 7.30565977e+00 -1.89198778e+01 | 6.86765093e+00 7.30565977e+00 -1.89198778e+01 14 2.31559438e+01 -1.26947099e+01 3.57748732e+01 | 2.31559438e+01 -1.26947099e+01 3.57748732e+01 15 -6.07420719e+00 9.01729178e+00 1.99734909e+01 | -6.07420719e+00 9.01729178e+00 1.99734909e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Si, PBC = TFT (Configuration in file "config-AuSi-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)) = 13.868506498348143 2^p V(r_1,...,r_N) = 13.868506498348058 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 1.59882166e+01 -2.69949578e+01 -1.08397976e+01 | 1.59882166e+01 -2.69949578e+01 -1.08397976e+01 1 -5.12448062e+00 2.72657511e+01 -8.65896225e-01 | -5.12448062e+00 2.72657511e+01 -8.65896225e-01 2 -4.48773621e+00 -1.46282024e+01 1.33387828e+01 | -4.48773621e+00 -1.46282024e+01 1.33387828e+01 3 -6.37599978e+00 1.43574092e+01 -1.63308891e+00 | -6.37599978e+00 1.43574092e+01 -1.63308891e+00 4 1.59882166e+01 -2.69949578e+01 -1.08397976e+01 | 1.59882166e+01 -2.69949578e+01 -1.08397976e+01 5 -5.12448062e+00 2.72657511e+01 -8.65896225e-01 | -5.12448062e+00 2.72657511e+01 -8.65896225e-01 6 -4.48773621e+00 -1.46282024e+01 1.33387828e+01 | -4.48773621e+00 -1.46282024e+01 1.33387828e+01 7 -6.37599978e+00 1.43574092e+01 -1.63308891e+00 | -6.37599978e+00 1.43574092e+01 -1.63308891e+00 8 1.59882166e+01 -2.69949578e+01 -1.08397976e+01 | 1.59882166e+01 -2.69949578e+01 -1.08397976e+01 9 -5.12448062e+00 2.72657511e+01 -8.65896225e-01 | -5.12448062e+00 2.72657511e+01 -8.65896225e-01 10 -4.48773621e+00 -1.46282024e+01 1.33387828e+01 | -4.48773621e+00 -1.46282024e+01 1.33387828e+01 11 -6.37599978e+00 1.43574092e+01 -1.63308891e+00 | -6.37599978e+00 1.43574092e+01 -1.63308891e+00 12 1.59882166e+01 -2.69949578e+01 -1.08397976e+01 | 1.59882166e+01 -2.69949578e+01 -1.08397976e+01 13 -5.12448062e+00 2.72657511e+01 -8.65896225e-01 | -5.12448062e+00 2.72657511e+01 -8.65896225e-01 14 -4.48773621e+00 -1.46282024e+01 1.33387828e+01 | -4.48773621e+00 -1.46282024e+01 1.33387828e+01 15 -6.37599978e+00 1.43574092e+01 -1.63308891e+00 | -6.37599978e+00 1.43574092e+01 -1.63308891e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Si, PBC = TFF (Configuration in file "config-AuSi-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)) = 29.017959620891773 2^p V(r_1,...,r_N) = 29.017959620891787 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 -4.44969887e+00 -1.38502491e+01 -2.08898725e+01 | -4.44969887e+00 -1.38502491e+01 -2.08898725e+01 1 1.63304771e+00 2.76916684e+01 -2.08813493e+01 | 1.63304771e+00 2.76916684e+01 -2.08813493e+01 2 3.44555627e+00 -2.96538161e+01 2.37032422e+01 | 3.44555627e+00 -2.96538161e+01 2.37032422e+01 3 -6.28905110e-01 1.58123969e+01 1.80679796e+01 | -6.28905110e-01 1.58123969e+01 1.80679796e+01 4 -4.44969887e+00 -1.38502491e+01 -2.08898725e+01 | -4.44969887e+00 -1.38502491e+01 -2.08898725e+01 5 1.63304771e+00 2.76916684e+01 -2.08813493e+01 | 1.63304771e+00 2.76916684e+01 -2.08813493e+01 6 3.44555627e+00 -2.96538161e+01 2.37032422e+01 | 3.44555627e+00 -2.96538161e+01 2.37032422e+01 7 -6.28905110e-01 1.58123969e+01 1.80679796e+01 | -6.28905110e-01 1.58123969e+01 1.80679796e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Si, PBC = FTT (Configuration in file "config-AuSi-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)) = 71.43770738727503 2^p V(r_1,...,r_N) = 71.43770738727504 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 -3.06444995e+01 -6.12453373e+00 -1.14481217e+01 | -3.06444995e+01 -6.12453373e+00 -1.14481217e+01 1 2.03767367e+01 4.17660279e+00 -1.17886822e+01 | 2.03767367e+01 4.17660279e+00 -1.17886822e+01 2 2.72926013e+01 -8.11578032e+00 1.86644168e+01 | 2.72926013e+01 -8.11578032e+00 1.86644168e+01 3 -1.70248385e+01 1.00637113e+01 4.57238711e+00 | -1.70248385e+01 1.00637113e+01 4.57238711e+00 4 -3.06444995e+01 -6.12453373e+00 -1.14481217e+01 | -3.06444995e+01 -6.12453373e+00 -1.14481217e+01 5 2.03767367e+01 4.17660279e+00 -1.17886822e+01 | 2.03767367e+01 4.17660279e+00 -1.17886822e+01 6 2.72926013e+01 -8.11578032e+00 1.86644168e+01 | 2.72926013e+01 -8.11578032e+00 1.86644168e+01 7 -1.70248385e+01 1.00637113e+01 4.57238711e+00 | -1.70248385e+01 1.00637113e+01 4.57238711e+00 8 -3.06444995e+01 -6.12453373e+00 -1.14481217e+01 | -3.06444995e+01 -6.12453373e+00 -1.14481217e+01 9 2.03767367e+01 4.17660279e+00 -1.17886822e+01 | 2.03767367e+01 4.17660279e+00 -1.17886822e+01 10 2.72926013e+01 -8.11578032e+00 1.86644168e+01 | 2.72926013e+01 -8.11578032e+00 1.86644168e+01 11 -1.70248385e+01 1.00637113e+01 4.57238711e+00 | -1.70248385e+01 1.00637113e+01 4.57238711e+00 12 -3.06444995e+01 -6.12453373e+00 -1.14481217e+01 | -3.06444995e+01 -6.12453373e+00 -1.14481217e+01 13 2.03767367e+01 4.17660279e+00 -1.17886822e+01 | 2.03767367e+01 4.17660279e+00 -1.17886822e+01 14 2.72926013e+01 -8.11578032e+00 1.86644168e+01 | 2.72926013e+01 -8.11578032e+00 1.86644168e+01 15 -1.70248385e+01 1.00637113e+01 4.57238711e+00 | -1.70248385e+01 1.00637113e+01 4.57238711e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Si, PBC = FTF (Configuration in file "config-AuSi-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)) = 9.248591116773055 2^p V(r_1,...,r_N) = 9.24859111677305 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 -1.39796649e+01 6.56922866e+00 -2.19493759e+01 | -1.39796649e+01 6.56922866e+00 -2.19493759e+01 1 1.29569916e+01 1.63326314e+00 -1.02232783e+01 | 1.29569916e+01 1.63326314e+00 -1.02232783e+01 2 1.42007065e+01 -3.94987805e+00 1.38757898e+01 | 1.42007065e+01 -3.94987805e+00 1.38757898e+01 3 -1.31780333e+01 -4.25261374e+00 1.82968644e+01 | -1.31780333e+01 -4.25261374e+00 1.82968644e+01 4 -1.39796649e+01 6.56922866e+00 -2.19493759e+01 | -1.39796649e+01 6.56922866e+00 -2.19493759e+01 5 1.29569916e+01 1.63326314e+00 -1.02232783e+01 | 1.29569916e+01 1.63326314e+00 -1.02232783e+01 6 1.42007065e+01 -3.94987805e+00 1.38757898e+01 | 1.42007065e+01 -3.94987805e+00 1.38757898e+01 7 -1.31780333e+01 -4.25261374e+00 1.82968644e+01 | -1.31780333e+01 -4.25261374e+00 1.82968644e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Si, PBC = FFT (Configuration in file "config-AuSi-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)) = 62.896203017362474 2^p V(r_1,...,r_N) = 62.8962030173625 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 -2.14560094e+01 -2.28041516e+01 -9.50804964e+00 | -2.14560094e+01 -2.28041516e+01 -9.50804964e+00 1 2.37113193e+01 3.23280513e+01 -1.76143321e+01 | 2.37113193e+01 3.23280513e+01 -1.76143321e+01 2 2.88697528e+01 -3.82226294e+01 1.30605065e+01 | 2.88697528e+01 -3.82226294e+01 1.30605065e+01 3 -3.11250627e+01 2.86987298e+01 1.40618753e+01 | -3.11250627e+01 2.86987298e+01 1.40618753e+01 4 -2.14560094e+01 -2.28041516e+01 -9.50804964e+00 | -2.14560094e+01 -2.28041516e+01 -9.50804964e+00 5 2.37113193e+01 3.23280513e+01 -1.76143321e+01 | 2.37113193e+01 3.23280513e+01 -1.76143321e+01 6 2.88697528e+01 -3.82226294e+01 1.30605065e+01 | 2.88697528e+01 -3.82226294e+01 1.30605065e+01 7 -3.11250627e+01 2.86987298e+01 1.40618753e+01 | -3.11250627e+01 2.86987298e+01 1.40618753e+01 ------------------------------------------------------------------------------------------------------------------------ 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.