Model Extended KIM ID = === Verification check vc-periodicity-support start (2019-07-11 07:47:45) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_EDIP_JiangMorganSzlufarska_2012_SiC__SM_435704953434_000 Supported species : C Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-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)) = -111.69491292731291 2^p V(r_1,...,r_N) = -111.69491292731291 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 3.13426877e+00 7.30391747e+00 3.52852088e+00 | 3.13426877e+00 7.30391747e+00 3.52852088e+00 1 -2.41610369e-01 -5.88090901e+00 -6.72332229e+00 | -2.41610369e-01 -5.88090901e+00 -6.72332229e+00 2 2.30090634e+00 -2.56355269e+00 6.10866220e+00 | 2.30090634e+00 -2.56355269e+00 6.10866220e+00 3 -5.19356474e+00 1.14054423e+00 -2.91386079e+00 | -5.19356474e+00 1.14054423e+00 -2.91386079e+00 4 3.13426877e+00 7.30391747e+00 3.52852088e+00 | 3.13426877e+00 7.30391747e+00 3.52852088e+00 5 -2.41610369e-01 -5.88090901e+00 -6.72332229e+00 | -2.41610369e-01 -5.88090901e+00 -6.72332229e+00 6 2.30090634e+00 -2.56355269e+00 6.10866220e+00 | 2.30090634e+00 -2.56355269e+00 6.10866220e+00 7 -5.19356474e+00 1.14054423e+00 -2.91386079e+00 | -5.19356474e+00 1.14054423e+00 -2.91386079e+00 8 3.13426877e+00 7.30391747e+00 3.52852088e+00 | 3.13426877e+00 7.30391747e+00 3.52852088e+00 9 -2.41610369e-01 -5.88090901e+00 -6.72332229e+00 | -2.41610369e-01 -5.88090901e+00 -6.72332229e+00 10 2.30090634e+00 -2.56355269e+00 6.10866220e+00 | 2.30090634e+00 -2.56355269e+00 6.10866220e+00 11 -5.19356474e+00 1.14054423e+00 -2.91386079e+00 | -5.19356474e+00 1.14054423e+00 -2.91386079e+00 12 3.13426877e+00 7.30391747e+00 3.52852088e+00 | 3.13426877e+00 7.30391747e+00 3.52852088e+00 13 -2.41610369e-01 -5.88090901e+00 -6.72332229e+00 | -2.41610369e-01 -5.88090901e+00 -6.72332229e+00 14 2.30090634e+00 -2.56355269e+00 6.10866220e+00 | 2.30090634e+00 -2.56355269e+00 6.10866220e+00 15 -5.19356474e+00 1.14054423e+00 -2.91386079e+00 | -5.19356474e+00 1.14054423e+00 -2.91386079e+00 16 3.13426877e+00 7.30391747e+00 3.52852088e+00 | 3.13426877e+00 7.30391747e+00 3.52852088e+00 17 -2.41610369e-01 -5.88090901e+00 -6.72332229e+00 | -2.41610369e-01 -5.88090901e+00 -6.72332229e+00 18 2.30090634e+00 -2.56355269e+00 6.10866220e+00 | 2.30090634e+00 -2.56355269e+00 6.10866220e+00 19 -5.19356474e+00 1.14054423e+00 -2.91386079e+00 | -5.19356474e+00 1.14054423e+00 -2.91386079e+00 20 3.13426877e+00 7.30391747e+00 3.52852088e+00 | 3.13426877e+00 7.30391747e+00 3.52852088e+00 21 -2.41610369e-01 -5.88090901e+00 -6.72332229e+00 | -2.41610369e-01 -5.88090901e+00 -6.72332229e+00 22 2.30090634e+00 -2.56355269e+00 6.10866220e+00 | 2.30090634e+00 -2.56355269e+00 6.10866220e+00 23 -5.19356474e+00 1.14054423e+00 -2.91386079e+00 | -5.19356474e+00 1.14054423e+00 -2.91386079e+00 24 3.13426877e+00 7.30391747e+00 3.52852088e+00 | 3.13426877e+00 7.30391747e+00 3.52852088e+00 25 -2.41610369e-01 -5.88090901e+00 -6.72332229e+00 | -2.41610369e-01 -5.88090901e+00 -6.72332229e+00 26 2.30090634e+00 -2.56355269e+00 6.10866220e+00 | 2.30090634e+00 -2.56355269e+00 6.10866220e+00 27 -5.19356474e+00 1.14054423e+00 -2.91386079e+00 | -5.19356474e+00 1.14054423e+00 -2.91386079e+00 28 3.13426877e+00 7.30391747e+00 3.52852088e+00 | 3.13426877e+00 7.30391747e+00 3.52852088e+00 29 -2.41610369e-01 -5.88090901e+00 -6.72332229e+00 | -2.41610369e-01 -5.88090901e+00 -6.72332229e+00 30 2.30090634e+00 -2.56355269e+00 6.10866220e+00 | 2.30090634e+00 -2.56355269e+00 6.10866220e+00 31 -5.19356474e+00 1.14054423e+00 -2.91386079e+00 | -5.19356474e+00 1.14054423e+00 -2.91386079e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-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)) = -46.868412653476305 2^p V(r_1,...,r_N) = -46.86841265347635 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 -6.03095192e+00 1.04292747e+01 1.07413406e+01 | -6.03095192e+00 1.04292747e+01 1.07413406e+01 1 -3.98687490e+00 -1.41671670e+01 1.37327627e+01 | -3.98687490e+00 -1.41671670e+01 1.37327627e+01 2 7.96877913e+00 -4.64169524e+00 -1.67709853e+01 | 7.96877913e+00 -4.64169524e+00 -1.67709853e+01 3 2.04904768e+00 8.37958760e+00 -7.70311804e+00 | 2.04904768e+00 8.37958760e+00 -7.70311804e+00 4 -6.03095192e+00 1.04292747e+01 1.07413406e+01 | -6.03095192e+00 1.04292747e+01 1.07413406e+01 5 -3.98687490e+00 -1.41671670e+01 1.37327627e+01 | -3.98687490e+00 -1.41671670e+01 1.37327627e+01 6 7.96877913e+00 -4.64169524e+00 -1.67709853e+01 | 7.96877913e+00 -4.64169524e+00 -1.67709853e+01 7 2.04904768e+00 8.37958760e+00 -7.70311804e+00 | 2.04904768e+00 8.37958760e+00 -7.70311804e+00 8 -6.03095192e+00 1.04292747e+01 1.07413406e+01 | -6.03095192e+00 1.04292747e+01 1.07413406e+01 9 -3.98687490e+00 -1.41671670e+01 1.37327627e+01 | -3.98687490e+00 -1.41671670e+01 1.37327627e+01 10 7.96877913e+00 -4.64169524e+00 -1.67709853e+01 | 7.96877913e+00 -4.64169524e+00 -1.67709853e+01 11 2.04904768e+00 8.37958760e+00 -7.70311804e+00 | 2.04904768e+00 8.37958760e+00 -7.70311804e+00 12 -6.03095192e+00 1.04292747e+01 1.07413406e+01 | -6.03095192e+00 1.04292747e+01 1.07413406e+01 13 -3.98687490e+00 -1.41671670e+01 1.37327627e+01 | -3.98687490e+00 -1.41671670e+01 1.37327627e+01 14 7.96877913e+00 -4.64169524e+00 -1.67709853e+01 | 7.96877913e+00 -4.64169524e+00 -1.67709853e+01 15 2.04904768e+00 8.37958760e+00 -7.70311804e+00 | 2.04904768e+00 8.37958760e+00 -7.70311804e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-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)) = -70.84229672175138 2^p V(r_1,...,r_N) = -70.8422967217514 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 9.80980376e+00 -3.53876961e-02 2.58230514e+00 | 9.80980376e+00 -3.53876961e-02 2.58230514e+00 1 -8.24342410e+00 4.46651677e+00 -6.99709524e+00 | -8.24342410e+00 4.46651677e+00 -6.99709524e+00 2 -7.98598532e+00 2.82882489e+00 7.58419635e+00 | -7.98598532e+00 2.82882489e+00 7.58419635e+00 3 6.41960565e+00 -7.25995397e+00 -3.16940625e+00 | 6.41960565e+00 -7.25995397e+00 -3.16940625e+00 4 9.80980376e+00 -3.53876961e-02 2.58230514e+00 | 9.80980376e+00 -3.53876961e-02 2.58230514e+00 5 -8.24342410e+00 4.46651677e+00 -6.99709524e+00 | -8.24342410e+00 4.46651677e+00 -6.99709524e+00 6 -7.98598532e+00 2.82882489e+00 7.58419635e+00 | -7.98598532e+00 2.82882489e+00 7.58419635e+00 7 6.41960565e+00 -7.25995397e+00 -3.16940625e+00 | 6.41960565e+00 -7.25995397e+00 -3.16940625e+00 8 9.80980376e+00 -3.53876961e-02 2.58230514e+00 | 9.80980376e+00 -3.53876961e-02 2.58230514e+00 9 -8.24342410e+00 4.46651677e+00 -6.99709524e+00 | -8.24342410e+00 4.46651677e+00 -6.99709524e+00 10 -7.98598532e+00 2.82882489e+00 7.58419635e+00 | -7.98598532e+00 2.82882489e+00 7.58419635e+00 11 6.41960565e+00 -7.25995397e+00 -3.16940625e+00 | 6.41960565e+00 -7.25995397e+00 -3.16940625e+00 12 9.80980376e+00 -3.53876961e-02 2.58230514e+00 | 9.80980376e+00 -3.53876961e-02 2.58230514e+00 13 -8.24342410e+00 4.46651677e+00 -6.99709524e+00 | -8.24342410e+00 4.46651677e+00 -6.99709524e+00 14 -7.98598532e+00 2.82882489e+00 7.58419635e+00 | -7.98598532e+00 2.82882489e+00 7.58419635e+00 15 6.41960565e+00 -7.25995397e+00 -3.16940625e+00 | 6.41960565e+00 -7.25995397e+00 -3.16940625e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-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)) = -24.403819826265092 2^p V(r_1,...,r_N) = -24.403819826265096 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 -8.14957488e+00 1.67774277e+01 1.25115459e+01 | -8.14957488e+00 1.67774277e+01 1.25115459e+01 1 8.74231533e+00 -1.59688443e+01 1.02846564e+01 | 8.74231533e+00 -1.59688443e+01 1.02846564e+01 2 4.57128166e+00 3.51399065e+00 -1.25631848e+01 | 4.57128166e+00 3.51399065e+00 -1.25631848e+01 3 -5.16402212e+00 -4.32257405e+00 -1.02330176e+01 | -5.16402212e+00 -4.32257405e+00 -1.02330176e+01 4 -8.14957488e+00 1.67774277e+01 1.25115459e+01 | -8.14957488e+00 1.67774277e+01 1.25115459e+01 5 8.74231533e+00 -1.59688443e+01 1.02846564e+01 | 8.74231533e+00 -1.59688443e+01 1.02846564e+01 6 4.57128166e+00 3.51399065e+00 -1.25631848e+01 | 4.57128166e+00 3.51399065e+00 -1.25631848e+01 7 -5.16402212e+00 -4.32257405e+00 -1.02330176e+01 | -5.16402212e+00 -4.32257405e+00 -1.02330176e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-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)) = -62.57030942375943 2^p V(r_1,...,r_N) = -62.57030942375942 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 6.02943487e+00 -7.07813877e+00 -3.56014641e+00 | 6.02943487e+00 -7.07813877e+00 -3.56014641e+00 1 -3.52088891e+00 1.45927109e+01 -2.86477095e+00 | -3.52088891e+00 1.45927109e+01 -2.86477095e+00 2 -4.13587361e+00 -4.01177910e+00 2.92580723e+00 | -4.13587361e+00 -4.01177910e+00 2.92580723e+00 3 1.62732765e+00 -3.50279299e+00 3.49911013e+00 | 1.62732765e+00 -3.50279299e+00 3.49911013e+00 4 6.02943487e+00 -7.07813877e+00 -3.56014641e+00 | 6.02943487e+00 -7.07813877e+00 -3.56014641e+00 5 -3.52088891e+00 1.45927109e+01 -2.86477095e+00 | -3.52088891e+00 1.45927109e+01 -2.86477095e+00 6 -4.13587361e+00 -4.01177910e+00 2.92580723e+00 | -4.13587361e+00 -4.01177910e+00 2.92580723e+00 7 1.62732765e+00 -3.50279299e+00 3.49911013e+00 | 1.62732765e+00 -3.50279299e+00 3.49911013e+00 8 6.02943487e+00 -7.07813877e+00 -3.56014641e+00 | 6.02943487e+00 -7.07813877e+00 -3.56014641e+00 9 -3.52088891e+00 1.45927109e+01 -2.86477095e+00 | -3.52088891e+00 1.45927109e+01 -2.86477095e+00 10 -4.13587361e+00 -4.01177910e+00 2.92580723e+00 | -4.13587361e+00 -4.01177910e+00 2.92580723e+00 11 1.62732765e+00 -3.50279299e+00 3.49911013e+00 | 1.62732765e+00 -3.50279299e+00 3.49911013e+00 12 6.02943487e+00 -7.07813877e+00 -3.56014641e+00 | 6.02943487e+00 -7.07813877e+00 -3.56014641e+00 13 -3.52088891e+00 1.45927109e+01 -2.86477095e+00 | -3.52088891e+00 1.45927109e+01 -2.86477095e+00 14 -4.13587361e+00 -4.01177910e+00 2.92580723e+00 | -4.13587361e+00 -4.01177910e+00 2.92580723e+00 15 1.62732765e+00 -3.50279299e+00 3.49911013e+00 | 1.62732765e+00 -3.50279299e+00 3.49911013e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-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)) = -30.17769722340278 2^p V(r_1,...,r_N) = -30.17769722340277 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 6.71313308e+00 -1.88295154e+00 2.00549185e+00 | 6.71313308e+00 -1.88295154e+00 2.00549185e+00 1 -8.84956584e+00 5.84076693e+00 4.36404271e+00 | -8.84956584e+00 5.84076693e+00 4.36404271e+00 2 -6.81976953e+00 -5.05633543e+00 -9.98643220e-01 | -6.81976953e+00 -5.05633543e+00 -9.98643220e-01 3 8.95620228e+00 1.09852004e+00 -5.37089134e+00 | 8.95620228e+00 1.09852004e+00 -5.37089134e+00 4 6.71313308e+00 -1.88295154e+00 2.00549185e+00 | 6.71313308e+00 -1.88295154e+00 2.00549185e+00 5 -8.84956584e+00 5.84076693e+00 4.36404271e+00 | -8.84956584e+00 5.84076693e+00 4.36404271e+00 6 -6.81976953e+00 -5.05633543e+00 -9.98643220e-01 | -6.81976953e+00 -5.05633543e+00 -9.98643220e-01 7 8.95620228e+00 1.09852004e+00 -5.37089134e+00 | 8.95620228e+00 1.09852004e+00 -5.37089134e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-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)) = -33.16744250062525 2^p V(r_1,...,r_N) = -33.16744250062525 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 2.48200775e+00 6.99620750e+00 3.48574411e+00 | 2.48200775e+00 6.99620750e+00 3.48574411e+00 1 9.89134395e-01 -6.28429385e-01 -8.04796829e+00 | 9.89134395e-01 -6.28429385e-01 -8.04796829e+00 2 3.66607218e+00 -7.24149847e+00 4.14870086e+00 | 3.66607218e+00 -7.24149847e+00 4.14870086e+00 3 -7.13721432e+00 8.73720356e-01 4.13523317e-01 | -7.13721432e+00 8.73720356e-01 4.13523317e-01 4 2.48200775e+00 6.99620750e+00 3.48574411e+00 | 2.48200775e+00 6.99620750e+00 3.48574411e+00 5 9.89134395e-01 -6.28429385e-01 -8.04796829e+00 | 9.89134395e-01 -6.28429385e-01 -8.04796829e+00 6 3.66607218e+00 -7.24149847e+00 4.14870086e+00 | 3.66607218e+00 -7.24149847e+00 4.14870086e+00 7 -7.13721432e+00 8.73720356e-01 4.13523317e-01 | -7.13721432e+00 8.73720356e-01 4.13523317e-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)) = 466.818546851152 2^p V(r_1,...,r_N) = 466.8185468511517 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 2.62384641e+00 7.68933427e-01 8.82139547e-01 | 2.62384641e+00 7.68933427e-01 8.82139547e-01 1 5.17584565e+00 -3.17485021e+00 1.79617485e+00 | 5.17584565e+00 -3.17485021e+00 1.79617485e+00 2 -2.19780114e+00 -1.28611520e-02 2.54243972e+00 | -2.19780114e+00 -1.28611520e-02 2.54243972e+00 3 -5.60189092e+00 2.41877793e+00 -5.22075412e+00 | -5.60189092e+00 2.41877793e+00 -5.22075412e+00 4 2.62384641e+00 7.68933427e-01 8.82139547e-01 | 2.62384641e+00 7.68933427e-01 8.82139547e-01 5 5.17584565e+00 -3.17485021e+00 1.79617485e+00 | 5.17584565e+00 -3.17485021e+00 1.79617485e+00 6 -2.19780114e+00 -1.28611520e-02 2.54243972e+00 | -2.19780114e+00 -1.28611520e-02 2.54243972e+00 7 -5.60189092e+00 2.41877793e+00 -5.22075412e+00 | -5.60189092e+00 2.41877793e+00 -5.22075412e+00 8 2.62384641e+00 7.68933427e-01 8.82139547e-01 | 2.62384641e+00 7.68933427e-01 8.82139547e-01 9 5.17584565e+00 -3.17485021e+00 1.79617485e+00 | 5.17584565e+00 -3.17485021e+00 1.79617485e+00 10 -2.19780114e+00 -1.28611520e-02 2.54243972e+00 | -2.19780114e+00 -1.28611520e-02 2.54243972e+00 11 -5.60189092e+00 2.41877793e+00 -5.22075412e+00 | -5.60189092e+00 2.41877793e+00 -5.22075412e+00 12 2.62384641e+00 7.68933427e-01 8.82139547e-01 | 2.62384641e+00 7.68933427e-01 8.82139547e-01 13 5.17584565e+00 -3.17485021e+00 1.79617485e+00 | 5.17584565e+00 -3.17485021e+00 1.79617485e+00 14 -2.19780114e+00 -1.28611520e-02 2.54243972e+00 | -2.19780114e+00 -1.28611520e-02 2.54243972e+00 15 -5.60189092e+00 2.41877793e+00 -5.22075412e+00 | -5.60189092e+00 2.41877793e+00 -5.22075412e+00 16 2.62384641e+00 7.68933427e-01 8.82139547e-01 | 2.62384641e+00 7.68933427e-01 8.82139547e-01 17 5.17584565e+00 -3.17485021e+00 1.79617485e+00 | 5.17584565e+00 -3.17485021e+00 1.79617485e+00 18 -2.19780114e+00 -1.28611520e-02 2.54243972e+00 | -2.19780114e+00 -1.28611520e-02 2.54243972e+00 19 -5.60189092e+00 2.41877793e+00 -5.22075412e+00 | -5.60189092e+00 2.41877793e+00 -5.22075412e+00 20 2.62384641e+00 7.68933427e-01 8.82139547e-01 | 2.62384641e+00 7.68933427e-01 8.82139547e-01 21 5.17584565e+00 -3.17485021e+00 1.79617485e+00 | 5.17584565e+00 -3.17485021e+00 1.79617485e+00 22 -2.19780114e+00 -1.28611520e-02 2.54243972e+00 | -2.19780114e+00 -1.28611520e-02 2.54243972e+00 23 -5.60189092e+00 2.41877793e+00 -5.22075412e+00 | -5.60189092e+00 2.41877793e+00 -5.22075412e+00 24 2.62384641e+00 7.68933427e-01 8.82139547e-01 | 2.62384641e+00 7.68933427e-01 8.82139547e-01 25 5.17584565e+00 -3.17485021e+00 1.79617485e+00 | 5.17584565e+00 -3.17485021e+00 1.79617485e+00 26 -2.19780114e+00 -1.28611520e-02 2.54243972e+00 | -2.19780114e+00 -1.28611520e-02 2.54243972e+00 27 -5.60189092e+00 2.41877793e+00 -5.22075412e+00 | -5.60189092e+00 2.41877793e+00 -5.22075412e+00 28 2.62384641e+00 7.68933427e-01 8.82139547e-01 | 2.62384641e+00 7.68933427e-01 8.82139547e-01 29 5.17584565e+00 -3.17485021e+00 1.79617485e+00 | 5.17584565e+00 -3.17485021e+00 1.79617485e+00 30 -2.19780114e+00 -1.28611520e-02 2.54243972e+00 | -2.19780114e+00 -1.28611520e-02 2.54243972e+00 31 -5.60189092e+00 2.41877793e+00 -5.22075412e+00 | -5.60189092e+00 2.41877793e+00 -5.22075412e+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)) = 66.22441287533503 2^p V(r_1,...,r_N) = 66.22441287533499 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 3.97251434e+00 -2.44313550e+00 -1.33035651e+01 | 3.97251434e+00 -2.44313550e+00 -1.33035651e+01 1 -1.66050877e+00 1.87703922e+00 -1.72562374e+01 | -1.66050877e+00 1.87703922e+00 -1.72562374e+01 2 1.20712629e+00 1.05057040e+00 1.72162305e+01 | 1.20712629e+00 1.05057040e+00 1.72162305e+01 3 -3.51913187e+00 -4.84474122e-01 1.33435721e+01 | -3.51913187e+00 -4.84474122e-01 1.33435721e+01 4 3.97251434e+00 -2.44313550e+00 -1.33035651e+01 | 3.97251434e+00 -2.44313550e+00 -1.33035651e+01 5 -1.66050877e+00 1.87703922e+00 -1.72562374e+01 | -1.66050877e+00 1.87703922e+00 -1.72562374e+01 6 1.20712629e+00 1.05057040e+00 1.72162305e+01 | 1.20712629e+00 1.05057040e+00 1.72162305e+01 7 -3.51913187e+00 -4.84474122e-01 1.33435721e+01 | -3.51913187e+00 -4.84474122e-01 1.33435721e+01 8 3.97251434e+00 -2.44313550e+00 -1.33035651e+01 | 3.97251434e+00 -2.44313550e+00 -1.33035651e+01 9 -1.66050877e+00 1.87703922e+00 -1.72562374e+01 | -1.66050877e+00 1.87703922e+00 -1.72562374e+01 10 1.20712629e+00 1.05057040e+00 1.72162305e+01 | 1.20712629e+00 1.05057040e+00 1.72162305e+01 11 -3.51913187e+00 -4.84474122e-01 1.33435721e+01 | -3.51913187e+00 -4.84474122e-01 1.33435721e+01 12 3.97251434e+00 -2.44313550e+00 -1.33035651e+01 | 3.97251434e+00 -2.44313550e+00 -1.33035651e+01 13 -1.66050877e+00 1.87703922e+00 -1.72562374e+01 | -1.66050877e+00 1.87703922e+00 -1.72562374e+01 14 1.20712629e+00 1.05057040e+00 1.72162305e+01 | 1.20712629e+00 1.05057040e+00 1.72162305e+01 15 -3.51913187e+00 -4.84474122e-01 1.33435721e+01 | -3.51913187e+00 -4.84474122e-01 1.33435721e+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)) = 83.10488585423155 2^p V(r_1,...,r_N) = 83.10488585423161 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 -1.06089236e+00 -1.62801912e+01 6.77960060e-01 | -1.06089236e+00 -1.62801912e+01 6.77960060e-01 1 -1.28546064e+00 1.66870444e+01 2.26859826e+00 | -1.28546064e+00 1.66870444e+01 2.26859826e+00 2 8.12594363e-01 -1.76441858e+01 -2.51973682e+00 | 8.12594363e-01 -1.76441858e+01 -2.51973682e+00 3 1.53375864e+00 1.72373326e+01 -4.26821500e-01 | 1.53375864e+00 1.72373326e+01 -4.26821500e-01 4 -1.06089236e+00 -1.62801912e+01 6.77960060e-01 | -1.06089236e+00 -1.62801912e+01 6.77960060e-01 5 -1.28546064e+00 1.66870444e+01 2.26859826e+00 | -1.28546064e+00 1.66870444e+01 2.26859826e+00 6 8.12594363e-01 -1.76441858e+01 -2.51973682e+00 | 8.12594363e-01 -1.76441858e+01 -2.51973682e+00 7 1.53375864e+00 1.72373326e+01 -4.26821500e-01 | 1.53375864e+00 1.72373326e+01 -4.26821500e-01 8 -1.06089236e+00 -1.62801912e+01 6.77960060e-01 | -1.06089236e+00 -1.62801912e+01 6.77960060e-01 9 -1.28546064e+00 1.66870444e+01 2.26859826e+00 | -1.28546064e+00 1.66870444e+01 2.26859826e+00 10 8.12594363e-01 -1.76441858e+01 -2.51973682e+00 | 8.12594363e-01 -1.76441858e+01 -2.51973682e+00 11 1.53375864e+00 1.72373326e+01 -4.26821500e-01 | 1.53375864e+00 1.72373326e+01 -4.26821500e-01 12 -1.06089236e+00 -1.62801912e+01 6.77960060e-01 | -1.06089236e+00 -1.62801912e+01 6.77960060e-01 13 -1.28546064e+00 1.66870444e+01 2.26859826e+00 | -1.28546064e+00 1.66870444e+01 2.26859826e+00 14 8.12594363e-01 -1.76441858e+01 -2.51973682e+00 | 8.12594363e-01 -1.76441858e+01 -2.51973682e+00 15 1.53375864e+00 1.72373326e+01 -4.26821500e-01 | 1.53375864e+00 1.72373326e+01 -4.26821500e-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)) = -5.7368052993390855 2^p V(r_1,...,r_N) = -5.736805299339082 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 -1.06755360e+01 -1.17842141e+01 -8.79139182e+00 | -1.06755360e+01 -1.17842141e+01 -8.79139182e+00 1 3.65713680e+00 1.45638450e+01 -1.24074528e+01 | 3.65713680e+00 1.45638450e+01 -1.24074528e+01 2 1.03035186e+01 -1.30793875e+01 4.92986213e+00 | 1.03035186e+01 -1.30793875e+01 4.92986213e+00 3 -3.28511940e+00 1.02997566e+01 1.62689825e+01 | -3.28511940e+00 1.02997566e+01 1.62689825e+01 4 -1.06755360e+01 -1.17842141e+01 -8.79139182e+00 | -1.06755360e+01 -1.17842141e+01 -8.79139182e+00 5 3.65713680e+00 1.45638450e+01 -1.24074528e+01 | 3.65713680e+00 1.45638450e+01 -1.24074528e+01 6 1.03035186e+01 -1.30793875e+01 4.92986213e+00 | 1.03035186e+01 -1.30793875e+01 4.92986213e+00 7 -3.28511940e+00 1.02997566e+01 1.62689825e+01 | -3.28511940e+00 1.02997566e+01 1.62689825e+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)) = 64.28321103741195 2^p V(r_1,...,r_N) = 64.28321103741195 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 -1.40661594e+01 1.07613250e+00 -2.12762372e+00 | -1.40661594e+01 1.07613250e+00 -2.12762372e+00 1 1.47781320e+01 -2.48542690e+00 -1.03689560e+00 | 1.47781320e+01 -2.48542690e+00 -1.03689560e+00 2 1.49481104e+01 1.00855027e-01 2.15724801e+00 | 1.49481104e+01 1.00855027e-01 2.15724801e+00 3 -1.56600830e+01 1.30843937e+00 1.00727131e+00 | -1.56600830e+01 1.30843937e+00 1.00727131e+00 4 -1.40661594e+01 1.07613250e+00 -2.12762372e+00 | -1.40661594e+01 1.07613250e+00 -2.12762372e+00 5 1.47781320e+01 -2.48542690e+00 -1.03689560e+00 | 1.47781320e+01 -2.48542690e+00 -1.03689560e+00 6 1.49481104e+01 1.00855027e-01 2.15724801e+00 | 1.49481104e+01 1.00855027e-01 2.15724801e+00 7 -1.56600830e+01 1.30843937e+00 1.00727131e+00 | -1.56600830e+01 1.30843937e+00 1.00727131e+00 8 -1.40661594e+01 1.07613250e+00 -2.12762372e+00 | -1.40661594e+01 1.07613250e+00 -2.12762372e+00 9 1.47781320e+01 -2.48542690e+00 -1.03689560e+00 | 1.47781320e+01 -2.48542690e+00 -1.03689560e+00 10 1.49481104e+01 1.00855027e-01 2.15724801e+00 | 1.49481104e+01 1.00855027e-01 2.15724801e+00 11 -1.56600830e+01 1.30843937e+00 1.00727131e+00 | -1.56600830e+01 1.30843937e+00 1.00727131e+00 12 -1.40661594e+01 1.07613250e+00 -2.12762372e+00 | -1.40661594e+01 1.07613250e+00 -2.12762372e+00 13 1.47781320e+01 -2.48542690e+00 -1.03689560e+00 | 1.47781320e+01 -2.48542690e+00 -1.03689560e+00 14 1.49481104e+01 1.00855027e-01 2.15724801e+00 | 1.49481104e+01 1.00855027e-01 2.15724801e+00 15 -1.56600830e+01 1.30843937e+00 1.00727131e+00 | -1.56600830e+01 1.30843937e+00 1.00727131e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 23.959652809303826 2^p V(r_1,...,r_N) = 23.959652809303833 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 -1.72657906e+01 -1.89491835e+00 -1.97356734e+01 | -1.72657906e+01 -1.89491835e+00 -1.97356734e+01 1 1.86964626e+01 2.56027921e+00 -1.84690116e+01 | 1.86964626e+01 2.56027921e+00 -1.84690116e+01 2 1.75568636e+01 2.13265497e+00 2.05100120e+01 | 1.75568636e+01 2.13265497e+00 2.05100120e+01 3 -1.89875355e+01 -2.79801583e+00 1.76946731e+01 | -1.89875355e+01 -2.79801583e+00 1.76946731e+01 4 -1.72657906e+01 -1.89491835e+00 -1.97356734e+01 | -1.72657906e+01 -1.89491835e+00 -1.97356734e+01 5 1.86964626e+01 2.56027921e+00 -1.84690116e+01 | 1.86964626e+01 2.56027921e+00 -1.84690116e+01 6 1.75568636e+01 2.13265497e+00 2.05100120e+01 | 1.75568636e+01 2.13265497e+00 2.05100120e+01 7 -1.89875355e+01 -2.79801583e+00 1.76946731e+01 | -1.89875355e+01 -2.79801583e+00 1.76946731e+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)) = 32.351432184276554 2^p V(r_1,...,r_N) = 32.35143218427655 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 -1.57305431e+01 -1.91025122e+01 -6.27363768e+00 | -1.57305431e+01 -1.91025122e+01 -6.27363768e+00 1 1.65292343e+01 2.14557172e+01 6.29633615e+00 | 1.65292343e+01 2.14557172e+01 6.29633615e+00 2 2.21306099e+01 -2.01012415e+01 1.59826055e+00 | 2.21306099e+01 -2.01012415e+01 1.59826055e+00 3 -2.29293012e+01 1.77480365e+01 -1.62095902e+00 | -2.29293012e+01 1.77480365e+01 -1.62095902e+00 4 -1.57305431e+01 -1.91025122e+01 -6.27363768e+00 | -1.57305431e+01 -1.91025122e+01 -6.27363768e+00 5 1.65292343e+01 2.14557172e+01 6.29633615e+00 | 1.65292343e+01 2.14557172e+01 6.29633615e+00 6 2.21306099e+01 -2.01012415e+01 1.59826055e+00 | 2.21306099e+01 -2.01012415e+01 1.59826055e+00 7 -2.29293012e+01 1.77480365e+01 -1.62095902e+00 | -2.29293012e+01 1.77480365e+01 -1.62095902e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTT (Configuration in file "config-CSi-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)) = 85.23637370717955 2^p V(r_1,...,r_N) = 85.23637370717954 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 -9.66222557e+00 1.50277809e+01 -1.92048990e+01 | -9.66222557e+00 1.50277809e+01 -1.92048990e+01 1 9.91412608e+00 8.47481233e+00 2.41254279e+01 | 9.91412608e+00 8.47481233e+00 2.41254279e+01 2 3.09305929e+00 -6.11245195e+00 1.09014090e+01 | 3.09305929e+00 -6.11245195e+00 1.09014090e+01 3 -3.34495980e+00 -1.73901413e+01 -1.58219379e+01 | -3.34495980e+00 -1.73901413e+01 -1.58219379e+01 4 -9.66222557e+00 1.50277809e+01 -1.92048990e+01 | -9.66222557e+00 1.50277809e+01 -1.92048990e+01 5 9.91412608e+00 8.47481233e+00 2.41254279e+01 | 9.91412608e+00 8.47481233e+00 2.41254279e+01 6 3.09305929e+00 -6.11245195e+00 1.09014090e+01 | 3.09305929e+00 -6.11245195e+00 1.09014090e+01 7 -3.34495980e+00 -1.73901413e+01 -1.58219379e+01 | -3.34495980e+00 -1.73901413e+01 -1.58219379e+01 8 -9.66222557e+00 1.50277809e+01 -1.92048990e+01 | -9.66222557e+00 1.50277809e+01 -1.92048990e+01 9 9.91412608e+00 8.47481233e+00 2.41254279e+01 | 9.91412608e+00 8.47481233e+00 2.41254279e+01 10 3.09305929e+00 -6.11245195e+00 1.09014090e+01 | 3.09305929e+00 -6.11245195e+00 1.09014090e+01 11 -3.34495980e+00 -1.73901413e+01 -1.58219379e+01 | -3.34495980e+00 -1.73901413e+01 -1.58219379e+01 12 -9.66222557e+00 1.50277809e+01 -1.92048990e+01 | -9.66222557e+00 1.50277809e+01 -1.92048990e+01 13 9.91412608e+00 8.47481233e+00 2.41254279e+01 | 9.91412608e+00 8.47481233e+00 2.41254279e+01 14 3.09305929e+00 -6.11245195e+00 1.09014090e+01 | 3.09305929e+00 -6.11245195e+00 1.09014090e+01 15 -3.34495980e+00 -1.73901413e+01 -1.58219379e+01 | -3.34495980e+00 -1.73901413e+01 -1.58219379e+01 16 -9.66222557e+00 1.50277809e+01 -1.92048990e+01 | -9.66222557e+00 1.50277809e+01 -1.92048990e+01 17 9.91412608e+00 8.47481233e+00 2.41254279e+01 | 9.91412608e+00 8.47481233e+00 2.41254279e+01 18 3.09305929e+00 -6.11245195e+00 1.09014090e+01 | 3.09305929e+00 -6.11245195e+00 1.09014090e+01 19 -3.34495980e+00 -1.73901413e+01 -1.58219379e+01 | -3.34495980e+00 -1.73901413e+01 -1.58219379e+01 20 -9.66222557e+00 1.50277809e+01 -1.92048990e+01 | -9.66222557e+00 1.50277809e+01 -1.92048990e+01 21 9.91412608e+00 8.47481233e+00 2.41254279e+01 | 9.91412608e+00 8.47481233e+00 2.41254279e+01 22 3.09305929e+00 -6.11245195e+00 1.09014090e+01 | 3.09305929e+00 -6.11245195e+00 1.09014090e+01 23 -3.34495980e+00 -1.73901413e+01 -1.58219379e+01 | -3.34495980e+00 -1.73901413e+01 -1.58219379e+01 24 -9.66222557e+00 1.50277809e+01 -1.92048990e+01 | -9.66222557e+00 1.50277809e+01 -1.92048990e+01 25 9.91412608e+00 8.47481233e+00 2.41254279e+01 | 9.91412608e+00 8.47481233e+00 2.41254279e+01 26 3.09305929e+00 -6.11245195e+00 1.09014090e+01 | 3.09305929e+00 -6.11245195e+00 1.09014090e+01 27 -3.34495980e+00 -1.73901413e+01 -1.58219379e+01 | -3.34495980e+00 -1.73901413e+01 -1.58219379e+01 28 -9.66222557e+00 1.50277809e+01 -1.92048990e+01 | -9.66222557e+00 1.50277809e+01 -1.92048990e+01 29 9.91412608e+00 8.47481233e+00 2.41254279e+01 | 9.91412608e+00 8.47481233e+00 2.41254279e+01 30 3.09305929e+00 -6.11245195e+00 1.09014090e+01 | 3.09305929e+00 -6.11245195e+00 1.09014090e+01 31 -3.34495980e+00 -1.73901413e+01 -1.58219379e+01 | -3.34495980e+00 -1.73901413e+01 -1.58219379e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTF (Configuration in file "config-CSi-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)) = -39.39115696635161 2^p V(r_1,...,r_N) = -39.391156966351616 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 -4.12511052e+00 -5.16807520e+00 -8.92483259e+00 | -4.12511052e+00 -5.16807520e+00 -8.92483259e+00 1 -1.66622565e+00 4.31875436e+00 -1.12080965e+01 | -1.66622565e+00 4.31875436e+00 -1.12080965e+01 2 3.93273400e+00 -1.33202955e+00 7.39111674e+00 | 3.93273400e+00 -1.33202955e+00 7.39111674e+00 3 1.85860217e+00 2.18135039e+00 1.27418124e+01 | 1.85860217e+00 2.18135039e+00 1.27418124e+01 4 -4.12511052e+00 -5.16807520e+00 -8.92483259e+00 | -4.12511052e+00 -5.16807520e+00 -8.92483259e+00 5 -1.66622565e+00 4.31875436e+00 -1.12080965e+01 | -1.66622565e+00 4.31875436e+00 -1.12080965e+01 6 3.93273400e+00 -1.33202955e+00 7.39111674e+00 | 3.93273400e+00 -1.33202955e+00 7.39111674e+00 7 1.85860217e+00 2.18135039e+00 1.27418124e+01 | 1.85860217e+00 2.18135039e+00 1.27418124e+01 8 -4.12511052e+00 -5.16807520e+00 -8.92483259e+00 | -4.12511052e+00 -5.16807520e+00 -8.92483259e+00 9 -1.66622565e+00 4.31875436e+00 -1.12080965e+01 | -1.66622565e+00 4.31875436e+00 -1.12080965e+01 10 3.93273400e+00 -1.33202955e+00 7.39111674e+00 | 3.93273400e+00 -1.33202955e+00 7.39111674e+00 11 1.85860217e+00 2.18135039e+00 1.27418124e+01 | 1.85860217e+00 2.18135039e+00 1.27418124e+01 12 -4.12511052e+00 -5.16807520e+00 -8.92483259e+00 | -4.12511052e+00 -5.16807520e+00 -8.92483259e+00 13 -1.66622565e+00 4.31875436e+00 -1.12080965e+01 | -1.66622565e+00 4.31875436e+00 -1.12080965e+01 14 3.93273400e+00 -1.33202955e+00 7.39111674e+00 | 3.93273400e+00 -1.33202955e+00 7.39111674e+00 15 1.85860217e+00 2.18135039e+00 1.27418124e+01 | 1.85860217e+00 2.18135039e+00 1.27418124e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFT (Configuration in file "config-CSi-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)) = -41.82584864161138 2^p V(r_1,...,r_N) = -41.82584864161131 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 -1.33551628e+00 -1.13385726e+01 -4.50070870e+00 | -1.33551628e+00 -1.13385726e+01 -4.50070870e+00 1 -4.36004850e+00 1.05679970e+01 4.35550614e+00 | -4.36004850e+00 1.05679970e+01 4.35550614e+00 2 1.70600205e+00 -1.27217247e+01 -6.66449376e+00 | 1.70600205e+00 -1.27217247e+01 -6.66449376e+00 3 3.98956272e+00 1.34923003e+01 6.80969632e+00 | 3.98956272e+00 1.34923003e+01 6.80969632e+00 4 -1.33551628e+00 -1.13385726e+01 -4.50070870e+00 | -1.33551628e+00 -1.13385726e+01 -4.50070870e+00 5 -4.36004850e+00 1.05679970e+01 4.35550614e+00 | -4.36004850e+00 1.05679970e+01 4.35550614e+00 6 1.70600205e+00 -1.27217247e+01 -6.66449376e+00 | 1.70600205e+00 -1.27217247e+01 -6.66449376e+00 7 3.98956272e+00 1.34923003e+01 6.80969632e+00 | 3.98956272e+00 1.34923003e+01 6.80969632e+00 8 -1.33551628e+00 -1.13385726e+01 -4.50070870e+00 | -1.33551628e+00 -1.13385726e+01 -4.50070870e+00 9 -4.36004850e+00 1.05679970e+01 4.35550614e+00 | -4.36004850e+00 1.05679970e+01 4.35550614e+00 10 1.70600205e+00 -1.27217247e+01 -6.66449376e+00 | 1.70600205e+00 -1.27217247e+01 -6.66449376e+00 11 3.98956272e+00 1.34923003e+01 6.80969632e+00 | 3.98956272e+00 1.34923003e+01 6.80969632e+00 12 -1.33551628e+00 -1.13385726e+01 -4.50070870e+00 | -1.33551628e+00 -1.13385726e+01 -4.50070870e+00 13 -4.36004850e+00 1.05679970e+01 4.35550614e+00 | -4.36004850e+00 1.05679970e+01 4.35550614e+00 14 1.70600205e+00 -1.27217247e+01 -6.66449376e+00 | 1.70600205e+00 -1.27217247e+01 -6.66449376e+00 15 3.98956272e+00 1.34923003e+01 6.80969632e+00 | 3.98956272e+00 1.34923003e+01 6.80969632e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFF (Configuration in file "config-CSi-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)) = -4.936549769098719 2^p V(r_1,...,r_N) = -4.936549769098722 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 -6.67458994e+00 -1.72948412e+01 -1.42852095e+01 | -6.67458994e+00 -1.72948412e+01 -1.42852095e+01 1 7.51360991e+00 1.68926205e+01 -1.87310629e+01 | 7.51360991e+00 1.68926205e+01 -1.87310629e+01 2 1.28369768e+01 -1.36685896e+01 1.18703114e+01 | 1.28369768e+01 -1.36685896e+01 1.18703114e+01 3 -1.36759967e+01 1.40708103e+01 2.11459609e+01 | -1.36759967e+01 1.40708103e+01 2.11459609e+01 4 -6.67458994e+00 -1.72948412e+01 -1.42852095e+01 | -6.67458994e+00 -1.72948412e+01 -1.42852095e+01 5 7.51360991e+00 1.68926205e+01 -1.87310629e+01 | 7.51360991e+00 1.68926205e+01 -1.87310629e+01 6 1.28369768e+01 -1.36685896e+01 1.18703114e+01 | 1.28369768e+01 -1.36685896e+01 1.18703114e+01 7 -1.36759967e+01 1.40708103e+01 2.11459609e+01 | -1.36759967e+01 1.40708103e+01 2.11459609e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTT (Configuration in file "config-CSi-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)) = -36.9986069819316 2^p V(r_1,...,r_N) = -36.99860698193163 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 -8.37540095e+00 -4.68830477e+00 -1.03319540e+01 | -8.37540095e+00 -4.68830477e+00 -1.03319540e+01 1 8.86514367e+00 3.99732945e+00 -5.46283285e+00 | 8.86514367e+00 3.99732945e+00 -5.46283285e+00 2 4.08473576e+00 -2.36572568e+00 6.31870772e+00 | 4.08473576e+00 -2.36572568e+00 6.31870772e+00 3 -4.57447847e+00 3.05670099e+00 9.47607911e+00 | -4.57447847e+00 3.05670099e+00 9.47607911e+00 4 -8.37540095e+00 -4.68830477e+00 -1.03319540e+01 | -8.37540095e+00 -4.68830477e+00 -1.03319540e+01 5 8.86514367e+00 3.99732945e+00 -5.46283285e+00 | 8.86514367e+00 3.99732945e+00 -5.46283285e+00 6 4.08473576e+00 -2.36572568e+00 6.31870772e+00 | 4.08473576e+00 -2.36572568e+00 6.31870772e+00 7 -4.57447847e+00 3.05670099e+00 9.47607911e+00 | -4.57447847e+00 3.05670099e+00 9.47607911e+00 8 -8.37540095e+00 -4.68830477e+00 -1.03319540e+01 | -8.37540095e+00 -4.68830477e+00 -1.03319540e+01 9 8.86514367e+00 3.99732945e+00 -5.46283285e+00 | 8.86514367e+00 3.99732945e+00 -5.46283285e+00 10 4.08473576e+00 -2.36572568e+00 6.31870772e+00 | 4.08473576e+00 -2.36572568e+00 6.31870772e+00 11 -4.57447847e+00 3.05670099e+00 9.47607911e+00 | -4.57447847e+00 3.05670099e+00 9.47607911e+00 12 -8.37540095e+00 -4.68830477e+00 -1.03319540e+01 | -8.37540095e+00 -4.68830477e+00 -1.03319540e+01 13 8.86514367e+00 3.99732945e+00 -5.46283285e+00 | 8.86514367e+00 3.99732945e+00 -5.46283285e+00 14 4.08473576e+00 -2.36572568e+00 6.31870772e+00 | 4.08473576e+00 -2.36572568e+00 6.31870772e+00 15 -4.57447847e+00 3.05670099e+00 9.47607911e+00 | -4.57447847e+00 3.05670099e+00 9.47607911e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTF (Configuration in file "config-CSi-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)) = -25.839323050361855 2^p V(r_1,...,r_N) = -25.839323050361862 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 -7.46761372e+00 -1.35401985e+00 -7.66083074e+00 | -7.46761372e+00 -1.35401985e+00 -7.66083074e+00 1 1.25842235e+01 3.02962737e+00 -6.80845146e+00 | 1.25842235e+01 3.02962737e+00 -6.80845146e+00 2 2.11604664e+00 -4.90302665e+00 1.77571111e+00 | 2.11604664e+00 -4.90302665e+00 1.77571111e+00 3 -7.23265641e+00 3.22741913e+00 1.26935711e+01 | -7.23265641e+00 3.22741913e+00 1.26935711e+01 4 -7.46761372e+00 -1.35401985e+00 -7.66083074e+00 | -7.46761372e+00 -1.35401985e+00 -7.66083074e+00 5 1.25842235e+01 3.02962737e+00 -6.80845146e+00 | 1.25842235e+01 3.02962737e+00 -6.80845146e+00 6 2.11604664e+00 -4.90302665e+00 1.77571111e+00 | 2.11604664e+00 -4.90302665e+00 1.77571111e+00 7 -7.23265641e+00 3.22741913e+00 1.26935711e+01 | -7.23265641e+00 3.22741913e+00 1.26935711e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FFT (Configuration in file "config-CSi-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)) = -20.753686738100985 2^p V(r_1,...,r_N) = -20.753686738100978 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 -2.55146910e+00 -6.35663084e+00 -7.26200731e+00 | -2.55146910e+00 -6.35663084e+00 -7.26200731e+00 1 1.31488920e+01 1.14182795e+01 -3.16290116e+00 | 1.31488920e+01 1.14182795e+01 -3.16290116e+00 2 4.06140363e+00 -1.42607911e+01 3.74384059e+00 | 4.06140363e+00 -1.42607911e+01 3.74384059e+00 3 -1.46588266e+01 9.19914246e+00 6.68106788e+00 | -1.46588266e+01 9.19914246e+00 6.68106788e+00 4 -2.55146910e+00 -6.35663084e+00 -7.26200731e+00 | -2.55146910e+00 -6.35663084e+00 -7.26200731e+00 5 1.31488920e+01 1.14182795e+01 -3.16290116e+00 | 1.31488920e+01 1.14182795e+01 -3.16290116e+00 6 4.06140363e+00 -1.42607911e+01 3.74384059e+00 | 4.06140363e+00 -1.42607911e+01 3.74384059e+00 7 -1.46588266e+01 9.19914246e+00 6.68106788e+00 | -1.46588266e+01 9.19914246e+00 6.68106788e+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 (2019-07-11 07:48:42) ===