Model Extended KIM ID = === Verification check vc-periodicity-support start (2023-05-09 20:12:16) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_KimKoLee_2020_NaSn__MO_329881861557_002 Supported species : Na Sn random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = TTT (Configuration in file "config-Na-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)) = 197.232936780233 2^p V(r_1,...,r_N) = 197.23293678023325 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 2.90589000e+00 -1.39417154e+00 4.66522524e-01 | 2.90589000e+00 -1.39417154e+00 4.66522524e-01 1 -2.22011536e+00 3.88056089e-01 -2.74932270e+00 | -2.22011536e+00 3.88056089e-01 -2.74932270e+00 2 -2.06048021e+00 -1.03995840e+00 8.55271098e-01 | -2.06048021e+00 -1.03995840e+00 8.55271098e-01 3 1.37470557e+00 2.04607385e+00 1.42752908e+00 | 1.37470557e+00 2.04607385e+00 1.42752908e+00 4 2.90589000e+00 -1.39417154e+00 4.66522524e-01 | 2.90589000e+00 -1.39417154e+00 4.66522524e-01 5 -2.22011536e+00 3.88056089e-01 -2.74932270e+00 | -2.22011536e+00 3.88056089e-01 -2.74932270e+00 6 -2.06048021e+00 -1.03995840e+00 8.55271098e-01 | -2.06048021e+00 -1.03995840e+00 8.55271098e-01 7 1.37470557e+00 2.04607385e+00 1.42752908e+00 | 1.37470557e+00 2.04607385e+00 1.42752908e+00 8 2.90589000e+00 -1.39417154e+00 4.66522524e-01 | 2.90589000e+00 -1.39417154e+00 4.66522524e-01 9 -2.22011536e+00 3.88056089e-01 -2.74932270e+00 | -2.22011536e+00 3.88056089e-01 -2.74932270e+00 10 -2.06048021e+00 -1.03995840e+00 8.55271098e-01 | -2.06048021e+00 -1.03995840e+00 8.55271098e-01 11 1.37470557e+00 2.04607385e+00 1.42752908e+00 | 1.37470557e+00 2.04607385e+00 1.42752908e+00 12 2.90589000e+00 -1.39417154e+00 4.66522524e-01 | 2.90589000e+00 -1.39417154e+00 4.66522524e-01 13 -2.22011536e+00 3.88056089e-01 -2.74932270e+00 | -2.22011536e+00 3.88056089e-01 -2.74932270e+00 14 -2.06048021e+00 -1.03995840e+00 8.55271098e-01 | -2.06048021e+00 -1.03995840e+00 8.55271098e-01 15 1.37470557e+00 2.04607385e+00 1.42752908e+00 | 1.37470557e+00 2.04607385e+00 1.42752908e+00 16 2.90589000e+00 -1.39417154e+00 4.66522524e-01 | 2.90589000e+00 -1.39417154e+00 4.66522524e-01 17 -2.22011536e+00 3.88056089e-01 -2.74932270e+00 | -2.22011536e+00 3.88056089e-01 -2.74932270e+00 18 -2.06048021e+00 -1.03995840e+00 8.55271098e-01 | -2.06048021e+00 -1.03995840e+00 8.55271098e-01 19 1.37470557e+00 2.04607385e+00 1.42752908e+00 | 1.37470557e+00 2.04607385e+00 1.42752908e+00 20 2.90589000e+00 -1.39417154e+00 4.66522524e-01 | 2.90589000e+00 -1.39417154e+00 4.66522524e-01 21 -2.22011536e+00 3.88056089e-01 -2.74932270e+00 | -2.22011536e+00 3.88056089e-01 -2.74932270e+00 22 -2.06048021e+00 -1.03995840e+00 8.55271098e-01 | -2.06048021e+00 -1.03995840e+00 8.55271098e-01 23 1.37470557e+00 2.04607385e+00 1.42752908e+00 | 1.37470557e+00 2.04607385e+00 1.42752908e+00 24 2.90589000e+00 -1.39417154e+00 4.66522524e-01 | 2.90589000e+00 -1.39417154e+00 4.66522524e-01 25 -2.22011536e+00 3.88056089e-01 -2.74932270e+00 | -2.22011536e+00 3.88056089e-01 -2.74932270e+00 26 -2.06048021e+00 -1.03995840e+00 8.55271098e-01 | -2.06048021e+00 -1.03995840e+00 8.55271098e-01 27 1.37470557e+00 2.04607385e+00 1.42752908e+00 | 1.37470557e+00 2.04607385e+00 1.42752908e+00 28 2.90589000e+00 -1.39417154e+00 4.66522524e-01 | 2.90589000e+00 -1.39417154e+00 4.66522524e-01 29 -2.22011536e+00 3.88056089e-01 -2.74932270e+00 | -2.22011536e+00 3.88056089e-01 -2.74932270e+00 30 -2.06048021e+00 -1.03995840e+00 8.55271098e-01 | -2.06048021e+00 -1.03995840e+00 8.55271098e-01 31 1.37470557e+00 2.04607385e+00 1.42752908e+00 | 1.37470557e+00 2.04607385e+00 1.42752908e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = TTF (Configuration in file "config-Na-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)) = 60.66201400527296 2^p V(r_1,...,r_N) = 60.66201400527292 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 -2.17854979e+00 -2.78124166e+00 -8.25598031e+00 | -2.17854979e+00 -2.78124166e+00 -8.25598031e+00 1 1.08951313e+00 1.65287451e+00 -6.91029512e+00 | 1.08951313e+00 1.65287451e+00 -6.91029512e+00 2 1.97313011e+00 -1.21364949e+00 7.79826874e+00 | 1.97313011e+00 -1.21364949e+00 7.79826874e+00 3 -8.84093449e-01 2.34201664e+00 7.36800668e+00 | -8.84093449e-01 2.34201664e+00 7.36800668e+00 4 -2.17854979e+00 -2.78124166e+00 -8.25598031e+00 | -2.17854979e+00 -2.78124166e+00 -8.25598031e+00 5 1.08951313e+00 1.65287451e+00 -6.91029512e+00 | 1.08951313e+00 1.65287451e+00 -6.91029512e+00 6 1.97313011e+00 -1.21364949e+00 7.79826874e+00 | 1.97313011e+00 -1.21364949e+00 7.79826874e+00 7 -8.84093449e-01 2.34201664e+00 7.36800668e+00 | -8.84093449e-01 2.34201664e+00 7.36800668e+00 8 -2.17854979e+00 -2.78124166e+00 -8.25598031e+00 | -2.17854979e+00 -2.78124166e+00 -8.25598031e+00 9 1.08951313e+00 1.65287451e+00 -6.91029512e+00 | 1.08951313e+00 1.65287451e+00 -6.91029512e+00 10 1.97313011e+00 -1.21364949e+00 7.79826874e+00 | 1.97313011e+00 -1.21364949e+00 7.79826874e+00 11 -8.84093449e-01 2.34201664e+00 7.36800668e+00 | -8.84093449e-01 2.34201664e+00 7.36800668e+00 12 -2.17854979e+00 -2.78124166e+00 -8.25598031e+00 | -2.17854979e+00 -2.78124166e+00 -8.25598031e+00 13 1.08951313e+00 1.65287451e+00 -6.91029512e+00 | 1.08951313e+00 1.65287451e+00 -6.91029512e+00 14 1.97313011e+00 -1.21364949e+00 7.79826874e+00 | 1.97313011e+00 -1.21364949e+00 7.79826874e+00 15 -8.84093449e-01 2.34201664e+00 7.36800668e+00 | -8.84093449e-01 2.34201664e+00 7.36800668e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = TFT (Configuration in file "config-Na-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)) = 73.42912398915404 2^p V(r_1,...,r_N) = 73.42912398915406 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 -3.85882508e+00 -9.70703778e+00 2.76418742e+00 | -3.85882508e+00 -9.70703778e+00 2.76418742e+00 1 4.38777530e+00 8.78519344e+00 2.36470213e+00 | 4.38777530e+00 8.78519344e+00 2.36470213e+00 2 2.90829206e+00 -9.20018112e+00 -2.51973772e+00 | 2.90829206e+00 -9.20018112e+00 -2.51973772e+00 3 -3.43724229e+00 1.01220255e+01 -2.60915183e+00 | -3.43724229e+00 1.01220255e+01 -2.60915183e+00 4 -3.85882508e+00 -9.70703778e+00 2.76418742e+00 | -3.85882508e+00 -9.70703778e+00 2.76418742e+00 5 4.38777530e+00 8.78519344e+00 2.36470213e+00 | 4.38777530e+00 8.78519344e+00 2.36470213e+00 6 2.90829206e+00 -9.20018112e+00 -2.51973772e+00 | 2.90829206e+00 -9.20018112e+00 -2.51973772e+00 7 -3.43724229e+00 1.01220255e+01 -2.60915183e+00 | -3.43724229e+00 1.01220255e+01 -2.60915183e+00 8 -3.85882508e+00 -9.70703778e+00 2.76418742e+00 | -3.85882508e+00 -9.70703778e+00 2.76418742e+00 9 4.38777530e+00 8.78519344e+00 2.36470213e+00 | 4.38777530e+00 8.78519344e+00 2.36470213e+00 10 2.90829206e+00 -9.20018112e+00 -2.51973772e+00 | 2.90829206e+00 -9.20018112e+00 -2.51973772e+00 11 -3.43724229e+00 1.01220255e+01 -2.60915183e+00 | -3.43724229e+00 1.01220255e+01 -2.60915183e+00 12 -3.85882508e+00 -9.70703778e+00 2.76418742e+00 | -3.85882508e+00 -9.70703778e+00 2.76418742e+00 13 4.38777530e+00 8.78519344e+00 2.36470213e+00 | 4.38777530e+00 8.78519344e+00 2.36470213e+00 14 2.90829206e+00 -9.20018112e+00 -2.51973772e+00 | 2.90829206e+00 -9.20018112e+00 -2.51973772e+00 15 -3.43724229e+00 1.01220255e+01 -2.60915183e+00 | -3.43724229e+00 1.01220255e+01 -2.60915183e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = TFF (Configuration in file "config-Na-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)) = 15.441867706893804 2^p V(r_1,...,r_N) = 15.441867706893808 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 -1.88372830e+00 -6.12718124e+00 -4.97124101e+00 | -1.88372830e+00 -6.12718124e+00 -4.97124101e+00 1 2.01949945e+00 5.83237101e+00 -4.67375962e+00 | 2.01949945e+00 5.83237101e+00 -4.67375962e+00 2 1.61885976e+00 -5.63048646e+00 4.91703519e+00 | 1.61885976e+00 -5.63048646e+00 4.91703519e+00 3 -1.75463091e+00 5.92529669e+00 4.72796544e+00 | -1.75463091e+00 5.92529669e+00 4.72796544e+00 4 -1.88372830e+00 -6.12718124e+00 -4.97124101e+00 | -1.88372830e+00 -6.12718124e+00 -4.97124101e+00 5 2.01949945e+00 5.83237101e+00 -4.67375962e+00 | 2.01949945e+00 5.83237101e+00 -4.67375962e+00 6 1.61885976e+00 -5.63048646e+00 4.91703519e+00 | 1.61885976e+00 -5.63048646e+00 4.91703519e+00 7 -1.75463091e+00 5.92529669e+00 4.72796544e+00 | -1.75463091e+00 5.92529669e+00 4.72796544e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = FTT (Configuration in file "config-Na-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)) = 72.381482228505 2^p V(r_1,...,r_N) = 72.381482228505 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 -7.46755436e+00 -2.17515805e+00 3.21921504e+00 | -7.46755436e+00 -2.17515805e+00 3.21921504e+00 1 6.19523682e+00 -1.53403395e+00 2.42494610e+00 | 6.19523682e+00 -1.53403395e+00 2.42494610e+00 2 9.62965558e+00 1.52367111e+00 -1.40884986e+00 | 9.62965558e+00 1.52367111e+00 -1.40884986e+00 3 -8.35733803e+00 2.18552089e+00 -4.23531128e+00 | -8.35733803e+00 2.18552089e+00 -4.23531128e+00 4 -7.46755436e+00 -2.17515805e+00 3.21921504e+00 | -7.46755436e+00 -2.17515805e+00 3.21921504e+00 5 6.19523682e+00 -1.53403395e+00 2.42494610e+00 | 6.19523682e+00 -1.53403395e+00 2.42494610e+00 6 9.62965558e+00 1.52367111e+00 -1.40884986e+00 | 9.62965558e+00 1.52367111e+00 -1.40884986e+00 7 -8.35733803e+00 2.18552089e+00 -4.23531128e+00 | -8.35733803e+00 2.18552089e+00 -4.23531128e+00 8 -7.46755436e+00 -2.17515805e+00 3.21921504e+00 | -7.46755436e+00 -2.17515805e+00 3.21921504e+00 9 6.19523682e+00 -1.53403395e+00 2.42494610e+00 | 6.19523682e+00 -1.53403395e+00 2.42494610e+00 10 9.62965558e+00 1.52367111e+00 -1.40884986e+00 | 9.62965558e+00 1.52367111e+00 -1.40884986e+00 11 -8.35733803e+00 2.18552089e+00 -4.23531128e+00 | -8.35733803e+00 2.18552089e+00 -4.23531128e+00 12 -7.46755436e+00 -2.17515805e+00 3.21921504e+00 | -7.46755436e+00 -2.17515805e+00 3.21921504e+00 13 6.19523682e+00 -1.53403395e+00 2.42494610e+00 | 6.19523682e+00 -1.53403395e+00 2.42494610e+00 14 9.62965558e+00 1.52367111e+00 -1.40884986e+00 | 9.62965558e+00 1.52367111e+00 -1.40884986e+00 15 -8.35733803e+00 2.18552089e+00 -4.23531128e+00 | -8.35733803e+00 2.18552089e+00 -4.23531128e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = FTF (Configuration in file "config-Na-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)) = 29.68820169802184 2^p V(r_1,...,r_N) = 29.68820169802185 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 -8.37772398e+00 -1.18453093e-02 -8.68175928e+00 | -8.37772398e+00 -1.18453093e-02 -8.68175928e+00 1 8.46578779e+00 -1.12285692e+00 -7.75756536e+00 | 8.46578779e+00 -1.12285692e+00 -7.75756536e+00 2 8.10032327e+00 8.71066212e-01 8.89267554e+00 | 8.10032327e+00 8.71066212e-01 8.89267554e+00 3 -8.18838708e+00 2.63636014e-01 7.54664910e+00 | -8.18838708e+00 2.63636014e-01 7.54664910e+00 4 -8.37772398e+00 -1.18453093e-02 -8.68175928e+00 | -8.37772398e+00 -1.18453093e-02 -8.68175928e+00 5 8.46578779e+00 -1.12285692e+00 -7.75756536e+00 | 8.46578779e+00 -1.12285692e+00 -7.75756536e+00 6 8.10032327e+00 8.71066212e-01 8.89267554e+00 | 8.10032327e+00 8.71066212e-01 8.89267554e+00 7 -8.18838708e+00 2.63636014e-01 7.54664910e+00 | -8.18838708e+00 2.63636014e-01 7.54664910e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = FFT (Configuration in file "config-Na-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)) = 37.64113013519515 2^p V(r_1,...,r_N) = 37.64113013519514 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 -1.08907387e+01 -8.39873620e+00 -2.46288066e+00 | -1.08907387e+01 -8.39873620e+00 -2.46288066e+00 1 1.06441741e+01 9.97150061e+00 -3.13430420e+00 | 1.06441741e+01 9.97150061e+00 -3.13430420e+00 2 7.16103754e+00 -1.12740160e+01 2.44543355e+00 | 7.16103754e+00 -1.12740160e+01 2.44543355e+00 3 -6.91447299e+00 9.70125162e+00 3.15175131e+00 | -6.91447299e+00 9.70125162e+00 3.15175131e+00 4 -1.08907387e+01 -8.39873620e+00 -2.46288066e+00 | -1.08907387e+01 -8.39873620e+00 -2.46288066e+00 5 1.06441741e+01 9.97150061e+00 -3.13430420e+00 | 1.06441741e+01 9.97150061e+00 -3.13430420e+00 6 7.16103754e+00 -1.12740160e+01 2.44543355e+00 | 7.16103754e+00 -1.12740160e+01 2.44543355e+00 7 -6.91447299e+00 9.70125162e+00 3.15175131e+00 | -6.91447299e+00 9.70125162e+00 3.15175131e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = TTT (Configuration in file "config-Sn-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)) = 854.8996514600226 2^p V(r_1,...,r_N) = 854.8996514600256 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 3.06935647e+01 -1.25984646e+01 -2.09688225e+01 | 3.06935647e+01 -1.25984646e+01 -2.09688225e+01 1 -4.39922193e+01 1.25708373e+01 -2.35007791e+01 | -4.39922193e+01 1.25708373e+01 -2.35007791e+01 2 -3.72524855e+01 -2.66459231e+01 1.04194056e+01 | -3.72524855e+01 -2.66459231e+01 1.04194056e+01 3 5.05511400e+01 2.66735504e+01 3.40501961e+01 | 5.05511400e+01 2.66735504e+01 3.40501961e+01 4 3.06935647e+01 -1.25984646e+01 -2.09688225e+01 | 3.06935647e+01 -1.25984646e+01 -2.09688225e+01 5 -4.39922193e+01 1.25708373e+01 -2.35007791e+01 | -4.39922193e+01 1.25708373e+01 -2.35007791e+01 6 -3.72524855e+01 -2.66459231e+01 1.04194056e+01 | -3.72524855e+01 -2.66459231e+01 1.04194056e+01 7 5.05511400e+01 2.66735504e+01 3.40501961e+01 | 5.05511400e+01 2.66735504e+01 3.40501961e+01 8 3.06935647e+01 -1.25984646e+01 -2.09688225e+01 | 3.06935647e+01 -1.25984646e+01 -2.09688225e+01 9 -4.39922193e+01 1.25708373e+01 -2.35007791e+01 | -4.39922193e+01 1.25708373e+01 -2.35007791e+01 10 -3.72524855e+01 -2.66459231e+01 1.04194056e+01 | -3.72524855e+01 -2.66459231e+01 1.04194056e+01 11 5.05511400e+01 2.66735504e+01 3.40501961e+01 | 5.05511400e+01 2.66735504e+01 3.40501961e+01 12 3.06935647e+01 -1.25984646e+01 -2.09688225e+01 | 3.06935647e+01 -1.25984646e+01 -2.09688225e+01 13 -4.39922193e+01 1.25708373e+01 -2.35007791e+01 | -4.39922193e+01 1.25708373e+01 -2.35007791e+01 14 -3.72524855e+01 -2.66459231e+01 1.04194056e+01 | -3.72524855e+01 -2.66459231e+01 1.04194056e+01 15 5.05511400e+01 2.66735504e+01 3.40501961e+01 | 5.05511400e+01 2.66735504e+01 3.40501961e+01 16 3.06935647e+01 -1.25984646e+01 -2.09688225e+01 | 3.06935647e+01 -1.25984646e+01 -2.09688225e+01 17 -4.39922193e+01 1.25708373e+01 -2.35007791e+01 | -4.39922193e+01 1.25708373e+01 -2.35007791e+01 18 -3.72524855e+01 -2.66459231e+01 1.04194056e+01 | -3.72524855e+01 -2.66459231e+01 1.04194056e+01 19 5.05511400e+01 2.66735504e+01 3.40501961e+01 | 5.05511400e+01 2.66735504e+01 3.40501961e+01 20 3.06935647e+01 -1.25984646e+01 -2.09688225e+01 | 3.06935647e+01 -1.25984646e+01 -2.09688225e+01 21 -4.39922193e+01 1.25708373e+01 -2.35007791e+01 | -4.39922193e+01 1.25708373e+01 -2.35007791e+01 22 -3.72524855e+01 -2.66459231e+01 1.04194056e+01 | -3.72524855e+01 -2.66459231e+01 1.04194056e+01 23 5.05511400e+01 2.66735504e+01 3.40501961e+01 | 5.05511400e+01 2.66735504e+01 3.40501961e+01 24 3.06935647e+01 -1.25984646e+01 -2.09688225e+01 | 3.06935647e+01 -1.25984646e+01 -2.09688225e+01 25 -4.39922193e+01 1.25708373e+01 -2.35007791e+01 | -4.39922193e+01 1.25708373e+01 -2.35007791e+01 26 -3.72524855e+01 -2.66459231e+01 1.04194056e+01 | -3.72524855e+01 -2.66459231e+01 1.04194056e+01 27 5.05511400e+01 2.66735504e+01 3.40501961e+01 | 5.05511400e+01 2.66735504e+01 3.40501961e+01 28 3.06935647e+01 -1.25984646e+01 -2.09688225e+01 | 3.06935647e+01 -1.25984646e+01 -2.09688225e+01 29 -4.39922193e+01 1.25708373e+01 -2.35007791e+01 | -4.39922193e+01 1.25708373e+01 -2.35007791e+01 30 -3.72524855e+01 -2.66459231e+01 1.04194056e+01 | -3.72524855e+01 -2.66459231e+01 1.04194056e+01 31 5.05511400e+01 2.66735504e+01 3.40501961e+01 | 5.05511400e+01 2.66735504e+01 3.40501961e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = TTF (Configuration in file "config-Sn-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)) = 290.54881480530594 2^p V(r_1,...,r_N) = 290.5488148053061 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 1.54396580e+01 -1.61053256e+01 -4.06465268e+01 | 1.54396580e+01 -1.61053256e+01 -4.06465268e+01 1 -5.96005162e+00 1.12385652e+01 -3.89795180e+01 | -5.96005162e+00 1.12385652e+01 -3.89795180e+01 2 -8.68697189e+00 -4.34234218e+00 3.91576237e+01 | -8.68697189e+00 -4.34234218e+00 3.91576237e+01 3 -7.92634508e-01 9.20910263e+00 4.04684212e+01 | -7.92634508e-01 9.20910263e+00 4.04684212e+01 4 1.54396580e+01 -1.61053256e+01 -4.06465268e+01 | 1.54396580e+01 -1.61053256e+01 -4.06465268e+01 5 -5.96005162e+00 1.12385652e+01 -3.89795180e+01 | -5.96005162e+00 1.12385652e+01 -3.89795180e+01 6 -8.68697189e+00 -4.34234218e+00 3.91576237e+01 | -8.68697189e+00 -4.34234218e+00 3.91576237e+01 7 -7.92634508e-01 9.20910263e+00 4.04684212e+01 | -7.92634508e-01 9.20910263e+00 4.04684212e+01 8 1.54396580e+01 -1.61053256e+01 -4.06465268e+01 | 1.54396580e+01 -1.61053256e+01 -4.06465268e+01 9 -5.96005162e+00 1.12385652e+01 -3.89795180e+01 | -5.96005162e+00 1.12385652e+01 -3.89795180e+01 10 -8.68697189e+00 -4.34234218e+00 3.91576237e+01 | -8.68697189e+00 -4.34234218e+00 3.91576237e+01 11 -7.92634508e-01 9.20910263e+00 4.04684212e+01 | -7.92634508e-01 9.20910263e+00 4.04684212e+01 12 1.54396580e+01 -1.61053256e+01 -4.06465268e+01 | 1.54396580e+01 -1.61053256e+01 -4.06465268e+01 13 -5.96005162e+00 1.12385652e+01 -3.89795180e+01 | -5.96005162e+00 1.12385652e+01 -3.89795180e+01 14 -8.68697189e+00 -4.34234218e+00 3.91576237e+01 | -8.68697189e+00 -4.34234218e+00 3.91576237e+01 15 -7.92634508e-01 9.20910263e+00 4.04684212e+01 | -7.92634508e-01 9.20910263e+00 4.04684212e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = TFT (Configuration in file "config-Sn-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)) = 446.35609951365535 2^p V(r_1,...,r_N) = 446.35609951365507 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 7.65431614e+01 -6.84627828e+01 -8.13838473e+01 | 7.65431614e+01 -6.84627828e+01 -8.13838473e+01 1 -1.91877832e+01 4.65701252e+01 1.79105746e+01 | -1.91877832e+01 4.65701252e+01 1.79105746e+01 2 -8.45088836e+01 -5.11437942e+01 4.38271442e+01 | -8.45088836e+01 -5.11437942e+01 4.38271442e+01 3 2.71535054e+01 7.30364519e+01 1.96461285e+01 | 2.71535054e+01 7.30364519e+01 1.96461285e+01 4 7.65431614e+01 -6.84627828e+01 -8.13838473e+01 | 7.65431614e+01 -6.84627828e+01 -8.13838473e+01 5 -1.91877832e+01 4.65701252e+01 1.79105746e+01 | -1.91877832e+01 4.65701252e+01 1.79105746e+01 6 -8.45088836e+01 -5.11437942e+01 4.38271442e+01 | -8.45088836e+01 -5.11437942e+01 4.38271442e+01 7 2.71535054e+01 7.30364519e+01 1.96461285e+01 | 2.71535054e+01 7.30364519e+01 1.96461285e+01 8 7.65431614e+01 -6.84627828e+01 -8.13838473e+01 | 7.65431614e+01 -6.84627828e+01 -8.13838473e+01 9 -1.91877832e+01 4.65701252e+01 1.79105746e+01 | -1.91877832e+01 4.65701252e+01 1.79105746e+01 10 -8.45088836e+01 -5.11437942e+01 4.38271442e+01 | -8.45088836e+01 -5.11437942e+01 4.38271442e+01 11 2.71535054e+01 7.30364519e+01 1.96461285e+01 | 2.71535054e+01 7.30364519e+01 1.96461285e+01 12 7.65431614e+01 -6.84627828e+01 -8.13838473e+01 | 7.65431614e+01 -6.84627828e+01 -8.13838473e+01 13 -1.91877832e+01 4.65701252e+01 1.79105746e+01 | -1.91877832e+01 4.65701252e+01 1.79105746e+01 14 -8.45088836e+01 -5.11437942e+01 4.38271442e+01 | -8.45088836e+01 -5.11437942e+01 4.38271442e+01 15 2.71535054e+01 7.30364519e+01 1.96461285e+01 | 2.71535054e+01 7.30364519e+01 1.96461285e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = TFF (Configuration in file "config-Sn-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)) = 77.4542779894595 2^p V(r_1,...,r_N) = 77.45427798945948 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 1.72062171e+01 -2.38027125e+01 -3.39627562e+01 | 1.72062171e+01 -2.38027125e+01 -3.39627562e+01 1 1.94909017e+01 2.04828750e+01 -4.02002585e+01 | 1.94909017e+01 2.04828750e+01 -4.02002585e+01 2 -1.76761077e+01 -2.06190962e+01 3.35753935e+01 | -1.76761077e+01 -2.06190962e+01 3.35753935e+01 3 -1.90210112e+01 2.39389338e+01 4.05876212e+01 | -1.90210112e+01 2.39389338e+01 4.05876212e+01 4 1.72062171e+01 -2.38027125e+01 -3.39627562e+01 | 1.72062171e+01 -2.38027125e+01 -3.39627562e+01 5 1.94909017e+01 2.04828750e+01 -4.02002585e+01 | 1.94909017e+01 2.04828750e+01 -4.02002585e+01 6 -1.76761077e+01 -2.06190962e+01 3.35753935e+01 | -1.76761077e+01 -2.06190962e+01 3.35753935e+01 7 -1.90210112e+01 2.39389338e+01 4.05876212e+01 | -1.90210112e+01 2.39389338e+01 4.05876212e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = FTT (Configuration in file "config-Sn-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)) = 376.72117392291693 2^p V(r_1,...,r_N) = 376.7211739229164 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 -4.30848432e+01 4.28114042e+01 7.24743897e+01 | -4.30848432e+01 4.28114042e+01 7.24743897e+01 1 5.26299031e+01 -1.36381390e+01 3.28504085e+01 | 5.26299031e+01 -1.36381390e+01 3.28504085e+01 2 5.96159610e+01 2.60005338e+01 -5.54997170e+01 | 5.96159610e+01 2.60005338e+01 -5.54997170e+01 3 -6.91610208e+01 -5.51737990e+01 -4.98250812e+01 | -6.91610208e+01 -5.51737990e+01 -4.98250812e+01 4 -4.30848432e+01 4.28114042e+01 7.24743897e+01 | -4.30848432e+01 4.28114042e+01 7.24743897e+01 5 5.26299031e+01 -1.36381390e+01 3.28504085e+01 | 5.26299031e+01 -1.36381390e+01 3.28504085e+01 6 5.96159610e+01 2.60005338e+01 -5.54997170e+01 | 5.96159610e+01 2.60005338e+01 -5.54997170e+01 7 -6.91610208e+01 -5.51737990e+01 -4.98250812e+01 | -6.91610208e+01 -5.51737990e+01 -4.98250812e+01 8 -4.30848432e+01 4.28114042e+01 7.24743897e+01 | -4.30848432e+01 4.28114042e+01 7.24743897e+01 9 5.26299031e+01 -1.36381390e+01 3.28504085e+01 | 5.26299031e+01 -1.36381390e+01 3.28504085e+01 10 5.96159610e+01 2.60005338e+01 -5.54997170e+01 | 5.96159610e+01 2.60005338e+01 -5.54997170e+01 11 -6.91610208e+01 -5.51737990e+01 -4.98250812e+01 | -6.91610208e+01 -5.51737990e+01 -4.98250812e+01 12 -4.30848432e+01 4.28114042e+01 7.24743897e+01 | -4.30848432e+01 4.28114042e+01 7.24743897e+01 13 5.26299031e+01 -1.36381390e+01 3.28504085e+01 | 5.26299031e+01 -1.36381390e+01 3.28504085e+01 14 5.96159610e+01 2.60005338e+01 -5.54997170e+01 | 5.96159610e+01 2.60005338e+01 -5.54997170e+01 15 -6.91610208e+01 -5.51737990e+01 -4.98250812e+01 | -6.91610208e+01 -5.51737990e+01 -4.98250812e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = FTF (Configuration in file "config-Sn-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)) = 107.70460843106427 2^p V(r_1,...,r_N) = 107.70460843106427 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 -4.11166138e+01 -4.35146466e+00 -3.38579400e+01 | -4.11166138e+01 -4.35146466e+00 -3.38579400e+01 1 4.05392043e+01 -1.57873092e+01 -5.11290640e+01 | 4.05392043e+01 -1.57873092e+01 -5.11290640e+01 2 4.85242133e+01 2.39618213e+01 4.61125705e+01 | 4.85242133e+01 2.39618213e+01 4.61125705e+01 3 -4.79468038e+01 -3.82304740e+00 3.88744336e+01 | -4.79468038e+01 -3.82304740e+00 3.88744336e+01 4 -4.11166138e+01 -4.35146466e+00 -3.38579400e+01 | -4.11166138e+01 -4.35146466e+00 -3.38579400e+01 5 4.05392043e+01 -1.57873092e+01 -5.11290640e+01 | 4.05392043e+01 -1.57873092e+01 -5.11290640e+01 6 4.85242133e+01 2.39618213e+01 4.61125705e+01 | 4.85242133e+01 2.39618213e+01 4.61125705e+01 7 -4.79468038e+01 -3.82304740e+00 3.88744336e+01 | -4.79468038e+01 -3.82304740e+00 3.88744336e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = FFT (Configuration in file "config-Sn-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)) = 202.2299673821918 2^p V(r_1,...,r_N) = 202.22996738219186 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 -6.92990506e+01 -5.90584722e+01 -4.04548963e+01 | -6.92990506e+01 -5.90584722e+01 -4.04548963e+01 1 7.35184324e+01 6.64530958e+01 -5.13082108e+01 | 7.35184324e+01 6.64530958e+01 -5.13082108e+01 2 7.26807880e+01 -7.67100864e+01 4.81081824e+01 | 7.26807880e+01 -7.67100864e+01 4.81081824e+01 3 -7.69001698e+01 6.93154628e+01 4.36549248e+01 | -7.69001698e+01 6.93154628e+01 4.36549248e+01 4 -6.92990506e+01 -5.90584722e+01 -4.04548963e+01 | -6.92990506e+01 -5.90584722e+01 -4.04548963e+01 5 7.35184324e+01 6.64530958e+01 -5.13082108e+01 | 7.35184324e+01 6.64530958e+01 -5.13082108e+01 6 7.26807880e+01 -7.67100864e+01 4.81081824e+01 | 7.26807880e+01 -7.67100864e+01 4.81081824e+01 7 -7.69001698e+01 6.93154628e+01 4.36549248e+01 | -7.69001698e+01 6.93154628e+01 4.36549248e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Na Sn, PBC = TTT (Configuration in file "config-NaSn-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)) = 317.73991794804135 2^p V(r_1,...,r_N) = 317.73991794803965 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 7.59496709e+01 1.14318747e+02 -1.65052507e+02 | 7.59496709e+01 1.14318747e+02 -1.65052507e+02 1 -1.03625401e+00 4.89260212e+00 3.75895816e+00 | -1.03625401e+00 4.89260212e+00 3.75895816e+00 2 1.11262405e+02 -1.75770694e+02 7.50816421e+01 | 1.11262405e+02 -1.75770694e+02 7.50816421e+01 3 -1.86175822e+02 5.65593448e+01 8.62119071e+01 | -1.86175822e+02 5.65593448e+01 8.62119071e+01 4 7.59496709e+01 1.14318747e+02 -1.65052507e+02 | 7.59496709e+01 1.14318747e+02 -1.65052507e+02 5 -1.03625401e+00 4.89260212e+00 3.75895816e+00 | -1.03625401e+00 4.89260212e+00 3.75895816e+00 6 1.11262405e+02 -1.75770694e+02 7.50816421e+01 | 1.11262405e+02 -1.75770694e+02 7.50816421e+01 7 -1.86175822e+02 5.65593448e+01 8.62119071e+01 | -1.86175822e+02 5.65593448e+01 8.62119071e+01 8 7.59496709e+01 1.14318747e+02 -1.65052507e+02 | 7.59496709e+01 1.14318747e+02 -1.65052507e+02 9 -1.03625401e+00 4.89260212e+00 3.75895816e+00 | -1.03625401e+00 4.89260212e+00 3.75895816e+00 10 1.11262405e+02 -1.75770694e+02 7.50816421e+01 | 1.11262405e+02 -1.75770694e+02 7.50816421e+01 11 -1.86175822e+02 5.65593448e+01 8.62119071e+01 | -1.86175822e+02 5.65593448e+01 8.62119071e+01 12 7.59496709e+01 1.14318747e+02 -1.65052507e+02 | 7.59496709e+01 1.14318747e+02 -1.65052507e+02 13 -1.03625401e+00 4.89260212e+00 3.75895816e+00 | -1.03625401e+00 4.89260212e+00 3.75895816e+00 14 1.11262405e+02 -1.75770694e+02 7.50816421e+01 | 1.11262405e+02 -1.75770694e+02 7.50816421e+01 15 -1.86175822e+02 5.65593448e+01 8.62119071e+01 | -1.86175822e+02 5.65593448e+01 8.62119071e+01 16 7.59496709e+01 1.14318747e+02 -1.65052507e+02 | 7.59496709e+01 1.14318747e+02 -1.65052507e+02 17 -1.03625401e+00 4.89260212e+00 3.75895816e+00 | -1.03625401e+00 4.89260212e+00 3.75895816e+00 18 1.11262405e+02 -1.75770694e+02 7.50816421e+01 | 1.11262405e+02 -1.75770694e+02 7.50816421e+01 19 -1.86175822e+02 5.65593448e+01 8.62119071e+01 | -1.86175822e+02 5.65593448e+01 8.62119071e+01 20 7.59496709e+01 1.14318747e+02 -1.65052507e+02 | 7.59496709e+01 1.14318747e+02 -1.65052507e+02 21 -1.03625401e+00 4.89260212e+00 3.75895816e+00 | -1.03625401e+00 4.89260212e+00 3.75895816e+00 22 1.11262405e+02 -1.75770694e+02 7.50816421e+01 | 1.11262405e+02 -1.75770694e+02 7.50816421e+01 23 -1.86175822e+02 5.65593448e+01 8.62119071e+01 | -1.86175822e+02 5.65593448e+01 8.62119071e+01 24 7.59496709e+01 1.14318747e+02 -1.65052507e+02 | 7.59496709e+01 1.14318747e+02 -1.65052507e+02 25 -1.03625401e+00 4.89260212e+00 3.75895816e+00 | -1.03625401e+00 4.89260212e+00 3.75895816e+00 26 1.11262405e+02 -1.75770694e+02 7.50816421e+01 | 1.11262405e+02 -1.75770694e+02 7.50816421e+01 27 -1.86175822e+02 5.65593448e+01 8.62119071e+01 | -1.86175822e+02 5.65593448e+01 8.62119071e+01 28 7.59496709e+01 1.14318747e+02 -1.65052507e+02 | 7.59496709e+01 1.14318747e+02 -1.65052507e+02 29 -1.03625401e+00 4.89260212e+00 3.75895816e+00 | -1.03625401e+00 4.89260212e+00 3.75895816e+00 30 1.11262405e+02 -1.75770694e+02 7.50816421e+01 | 1.11262405e+02 -1.75770694e+02 7.50816421e+01 31 -1.86175822e+02 5.65593448e+01 8.62119071e+01 | -1.86175822e+02 5.65593448e+01 8.62119071e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Na Sn, PBC = TTF (Configuration in file "config-NaSn-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)) = 99.78243503793114 2^p V(r_1,...,r_N) = 99.78243503793124 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 8.68663559e+00 -1.74595527e+00 -1.09282180e+01 | 8.68663559e+00 -1.74595527e+00 -1.09282180e+01 1 -1.03009657e+01 4.45059162e+00 -1.72686007e+01 | -1.03009657e+01 4.45059162e+00 -1.72686007e+01 2 -1.32284026e+01 -4.39863525e+00 1.64237479e+01 | -1.32284026e+01 -4.39863525e+00 1.64237479e+01 3 1.48427327e+01 1.69399890e+00 1.17730708e+01 | 1.48427327e+01 1.69399890e+00 1.17730708e+01 4 8.68663559e+00 -1.74595527e+00 -1.09282180e+01 | 8.68663559e+00 -1.74595527e+00 -1.09282180e+01 5 -1.03009657e+01 4.45059162e+00 -1.72686007e+01 | -1.03009657e+01 4.45059162e+00 -1.72686007e+01 6 -1.32284026e+01 -4.39863525e+00 1.64237479e+01 | -1.32284026e+01 -4.39863525e+00 1.64237479e+01 7 1.48427327e+01 1.69399890e+00 1.17730708e+01 | 1.48427327e+01 1.69399890e+00 1.17730708e+01 8 8.68663559e+00 -1.74595527e+00 -1.09282180e+01 | 8.68663559e+00 -1.74595527e+00 -1.09282180e+01 9 -1.03009657e+01 4.45059162e+00 -1.72686007e+01 | -1.03009657e+01 4.45059162e+00 -1.72686007e+01 10 -1.32284026e+01 -4.39863525e+00 1.64237479e+01 | -1.32284026e+01 -4.39863525e+00 1.64237479e+01 11 1.48427327e+01 1.69399890e+00 1.17730708e+01 | 1.48427327e+01 1.69399890e+00 1.17730708e+01 12 8.68663559e+00 -1.74595527e+00 -1.09282180e+01 | 8.68663559e+00 -1.74595527e+00 -1.09282180e+01 13 -1.03009657e+01 4.45059162e+00 -1.72686007e+01 | -1.03009657e+01 4.45059162e+00 -1.72686007e+01 14 -1.32284026e+01 -4.39863525e+00 1.64237479e+01 | -1.32284026e+01 -4.39863525e+00 1.64237479e+01 15 1.48427327e+01 1.69399890e+00 1.17730708e+01 | 1.48427327e+01 1.69399890e+00 1.17730708e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Na Sn, PBC = TFT (Configuration in file "config-NaSn-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)) = 120.6824720302774 2^p V(r_1,...,r_N) = 120.682472030277 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 -4.87469784e+00 -7.10660695e+00 1.73687490e+00 | -4.87469784e+00 -7.10660695e+00 1.73687490e+00 1 1.66588393e+00 1.47599507e+01 -4.68268278e+00 | 1.66588393e+00 1.47599507e+01 -4.68268278e+00 2 1.87485546e+01 -3.44285856e+01 -1.77665373e+00 | 1.87485546e+01 -3.44285856e+01 -1.77665373e+00 3 -1.55397407e+01 2.67752419e+01 4.72246161e+00 | -1.55397407e+01 2.67752419e+01 4.72246161e+00 4 -4.87469784e+00 -7.10660695e+00 1.73687490e+00 | -4.87469784e+00 -7.10660695e+00 1.73687490e+00 5 1.66588393e+00 1.47599507e+01 -4.68268278e+00 | 1.66588393e+00 1.47599507e+01 -4.68268278e+00 6 1.87485546e+01 -3.44285856e+01 -1.77665373e+00 | 1.87485546e+01 -3.44285856e+01 -1.77665373e+00 7 -1.55397407e+01 2.67752419e+01 4.72246161e+00 | -1.55397407e+01 2.67752419e+01 4.72246161e+00 8 -4.87469784e+00 -7.10660695e+00 1.73687490e+00 | -4.87469784e+00 -7.10660695e+00 1.73687490e+00 9 1.66588393e+00 1.47599507e+01 -4.68268278e+00 | 1.66588393e+00 1.47599507e+01 -4.68268278e+00 10 1.87485546e+01 -3.44285856e+01 -1.77665373e+00 | 1.87485546e+01 -3.44285856e+01 -1.77665373e+00 11 -1.55397407e+01 2.67752419e+01 4.72246161e+00 | -1.55397407e+01 2.67752419e+01 4.72246161e+00 12 -4.87469784e+00 -7.10660695e+00 1.73687490e+00 | -4.87469784e+00 -7.10660695e+00 1.73687490e+00 13 1.66588393e+00 1.47599507e+01 -4.68268278e+00 | 1.66588393e+00 1.47599507e+01 -4.68268278e+00 14 1.87485546e+01 -3.44285856e+01 -1.77665373e+00 | 1.87485546e+01 -3.44285856e+01 -1.77665373e+00 15 -1.55397407e+01 2.67752419e+01 4.72246161e+00 | -1.55397407e+01 2.67752419e+01 4.72246161e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Na Sn, PBC = TFF (Configuration in file "config-NaSn-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)) = 80.81989355935434 2^p V(r_1,...,r_N) = 80.81989355935438 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 7.23927003e+00 -4.82092412e+01 -5.55878469e+01 | 7.23927003e+00 -4.82092412e+01 -5.55878469e+01 1 2.06861078e+00 1.39462904e+01 -8.22213801e+00 | 2.06861078e+00 1.39462904e+01 -8.22213801e+00 2 5.25893305e+00 -1.11739959e+01 9.18879984e+00 | 5.25893305e+00 -1.11739959e+01 9.18879984e+00 3 -1.45668139e+01 4.54369467e+01 5.46211851e+01 | -1.45668139e+01 4.54369467e+01 5.46211851e+01 4 7.23927003e+00 -4.82092412e+01 -5.55878469e+01 | 7.23927003e+00 -4.82092412e+01 -5.55878469e+01 5 2.06861078e+00 1.39462904e+01 -8.22213801e+00 | 2.06861078e+00 1.39462904e+01 -8.22213801e+00 6 5.25893305e+00 -1.11739959e+01 9.18879984e+00 | 5.25893305e+00 -1.11739959e+01 9.18879984e+00 7 -1.45668139e+01 4.54369467e+01 5.46211851e+01 | -1.45668139e+01 4.54369467e+01 5.46211851e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Na Sn, PBC = FTT (Configuration in file "config-NaSn-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)) = 126.70678954913323 2^p V(r_1,...,r_N) = 126.70678954913329 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 8.52776573e+01 9.75307525e+00 4.06959093e+01 | 8.52776573e+01 9.75307525e+00 4.06959093e+01 1 -1.64938791e+02 -7.55745906e+01 3.48297771e+01 | -1.64938791e+02 -7.55745906e+01 3.48297771e+01 2 6.80690030e+00 -9.53241857e+00 -2.76398827e+00 | 6.80690030e+00 -9.53241857e+00 -2.76398827e+00 3 7.28542331e+01 7.53539339e+01 -7.27616982e+01 | 7.28542331e+01 7.53539339e+01 -7.27616982e+01 4 8.52776573e+01 9.75307525e+00 4.06959093e+01 | 8.52776573e+01 9.75307525e+00 4.06959093e+01 5 -1.64938791e+02 -7.55745906e+01 3.48297771e+01 | -1.64938791e+02 -7.55745906e+01 3.48297771e+01 6 6.80690030e+00 -9.53241857e+00 -2.76398827e+00 | 6.80690030e+00 -9.53241857e+00 -2.76398827e+00 7 7.28542331e+01 7.53539339e+01 -7.27616982e+01 | 7.28542331e+01 7.53539339e+01 -7.27616982e+01 8 8.52776573e+01 9.75307525e+00 4.06959093e+01 | 8.52776573e+01 9.75307525e+00 4.06959093e+01 9 -1.64938791e+02 -7.55745906e+01 3.48297771e+01 | -1.64938791e+02 -7.55745906e+01 3.48297771e+01 10 6.80690030e+00 -9.53241857e+00 -2.76398827e+00 | 6.80690030e+00 -9.53241857e+00 -2.76398827e+00 11 7.28542331e+01 7.53539339e+01 -7.27616982e+01 | 7.28542331e+01 7.53539339e+01 -7.27616982e+01 12 8.52776573e+01 9.75307525e+00 4.06959093e+01 | 8.52776573e+01 9.75307525e+00 4.06959093e+01 13 -1.64938791e+02 -7.55745906e+01 3.48297771e+01 | -1.64938791e+02 -7.55745906e+01 3.48297771e+01 14 6.80690030e+00 -9.53241857e+00 -2.76398827e+00 | 6.80690030e+00 -9.53241857e+00 -2.76398827e+00 15 7.28542331e+01 7.53539339e+01 -7.27616982e+01 | 7.28542331e+01 7.53539339e+01 -7.27616982e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Na Sn, PBC = FTF (Configuration in file "config-NaSn-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)) = 36.532499302727885 2^p V(r_1,...,r_N) = 36.532499302727885 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 -1.37349766e+01 -9.23274277e+00 -1.34006741e+01 | -1.37349766e+01 -9.23274277e+00 -1.34006741e+01 1 1.10995605e+01 6.93356579e+00 -1.10776986e+01 | 1.10995605e+01 6.93356579e+00 -1.10776986e+01 2 1.35098490e+01 -1.11936328e+01 1.61205934e+01 | 1.35098490e+01 -1.11936328e+01 1.61205934e+01 3 -1.08744329e+01 1.34928097e+01 8.35777927e+00 | -1.08744329e+01 1.34928097e+01 8.35777927e+00 4 -1.37349766e+01 -9.23274277e+00 -1.34006741e+01 | -1.37349766e+01 -9.23274277e+00 -1.34006741e+01 5 1.10995605e+01 6.93356579e+00 -1.10776986e+01 | 1.10995605e+01 6.93356579e+00 -1.10776986e+01 6 1.35098490e+01 -1.11936328e+01 1.61205934e+01 | 1.35098490e+01 -1.11936328e+01 1.61205934e+01 7 -1.08744329e+01 1.34928097e+01 8.35777927e+00 | -1.08744329e+01 1.34928097e+01 8.35777927e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Na Sn, PBC = FFT (Configuration in file "config-NaSn-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)) = 67.35966795240108 2^p V(r_1,...,r_N) = 67.35966795240114 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 -1.94315424e+01 -1.02062110e+01 -2.73693390e+00 | -1.94315424e+01 -1.02062110e+01 -2.73693390e+00 1 2.62636674e+01 4.41620029e+01 -1.74433947e+01 | 2.62636674e+01 4.41620029e+01 -1.74433947e+01 2 1.01637499e+01 -4.56287719e+01 1.84071320e+01 | 1.01637499e+01 -4.56287719e+01 1.84071320e+01 3 -1.69958748e+01 1.16729801e+01 1.77319658e+00 | -1.69958748e+01 1.16729801e+01 1.77319658e+00 4 -1.94315424e+01 -1.02062110e+01 -2.73693390e+00 | -1.94315424e+01 -1.02062110e+01 -2.73693390e+00 5 2.62636674e+01 4.41620029e+01 -1.74433947e+01 | 2.62636674e+01 4.41620029e+01 -1.74433947e+01 6 1.01637499e+01 -4.56287719e+01 1.84071320e+01 | 1.01637499e+01 -4.56287719e+01 1.84071320e+01 7 -1.69958748e+01 1.16729801e+01 1.77319658e+00 | -1.69958748e+01 1.16729801e+01 1.77319658e+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 (2023-05-09 20:12:17) ===