Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-29 18:16:02) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_000 Supported species : Co Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTT (Configuration in file "config-Co-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 257.07946377188364 2^p V(r_1,...,r_N) = 257.07946377187955 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 1.12091102e+02 -1.22251112e+02 -7.60468974e+00 | 1.12091102e+02 -1.22251112e+02 -7.60468974e+00 1 -1.92059454e+02 1.14969788e+02 -7.42457811e+01 | -1.92059454e+02 1.14969788e+02 -7.42457811e+01 2 -1.16532399e+01 -2.28638858e+01 -2.06764384e+01 | -1.16532399e+01 -2.28638858e+01 -2.06764384e+01 3 9.16215915e+01 3.01452104e+01 1.02526909e+02 | 9.16215915e+01 3.01452104e+01 1.02526909e+02 4 1.12091102e+02 -1.22251112e+02 -7.60468974e+00 | 1.12091102e+02 -1.22251112e+02 -7.60468974e+00 5 -1.92059454e+02 1.14969788e+02 -7.42457811e+01 | -1.92059454e+02 1.14969788e+02 -7.42457811e+01 6 -1.16532399e+01 -2.28638858e+01 -2.06764384e+01 | -1.16532399e+01 -2.28638858e+01 -2.06764384e+01 7 9.16215915e+01 3.01452104e+01 1.02526909e+02 | 9.16215915e+01 3.01452104e+01 1.02526909e+02 8 1.12091102e+02 -1.22251112e+02 -7.60468974e+00 | 1.12091102e+02 -1.22251112e+02 -7.60468974e+00 9 -1.92059454e+02 1.14969788e+02 -7.42457811e+01 | -1.92059454e+02 1.14969788e+02 -7.42457811e+01 10 -1.16532399e+01 -2.28638858e+01 -2.06764384e+01 | -1.16532399e+01 -2.28638858e+01 -2.06764384e+01 11 9.16215915e+01 3.01452104e+01 1.02526909e+02 | 9.16215915e+01 3.01452104e+01 1.02526909e+02 12 1.12091102e+02 -1.22251112e+02 -7.60468974e+00 | 1.12091102e+02 -1.22251112e+02 -7.60468974e+00 13 -1.92059454e+02 1.14969788e+02 -7.42457811e+01 | -1.92059454e+02 1.14969788e+02 -7.42457811e+01 14 -1.16532399e+01 -2.28638858e+01 -2.06764384e+01 | -1.16532399e+01 -2.28638858e+01 -2.06764384e+01 15 9.16215915e+01 3.01452104e+01 1.02526909e+02 | 9.16215915e+01 3.01452104e+01 1.02526909e+02 16 1.12091102e+02 -1.22251112e+02 -7.60468974e+00 | 1.12091102e+02 -1.22251112e+02 -7.60468974e+00 17 -1.92059454e+02 1.14969788e+02 -7.42457811e+01 | -1.92059454e+02 1.14969788e+02 -7.42457811e+01 18 -1.16532399e+01 -2.28638858e+01 -2.06764384e+01 | -1.16532399e+01 -2.28638858e+01 -2.06764384e+01 19 9.16215915e+01 3.01452104e+01 1.02526909e+02 | 9.16215915e+01 3.01452104e+01 1.02526909e+02 20 1.12091102e+02 -1.22251112e+02 -7.60468974e+00 | 1.12091102e+02 -1.22251112e+02 -7.60468974e+00 21 -1.92059454e+02 1.14969788e+02 -7.42457811e+01 | -1.92059454e+02 1.14969788e+02 -7.42457811e+01 22 -1.16532399e+01 -2.28638858e+01 -2.06764384e+01 | -1.16532399e+01 -2.28638858e+01 -2.06764384e+01 23 9.16215915e+01 3.01452104e+01 1.02526909e+02 | 9.16215915e+01 3.01452104e+01 1.02526909e+02 24 1.12091102e+02 -1.22251112e+02 -7.60468974e+00 | 1.12091102e+02 -1.22251112e+02 -7.60468974e+00 25 -1.92059454e+02 1.14969788e+02 -7.42457811e+01 | -1.92059454e+02 1.14969788e+02 -7.42457811e+01 26 -1.16532399e+01 -2.28638858e+01 -2.06764384e+01 | -1.16532399e+01 -2.28638858e+01 -2.06764384e+01 27 9.16215915e+01 3.01452104e+01 1.02526909e+02 | 9.16215915e+01 3.01452104e+01 1.02526909e+02 28 1.12091102e+02 -1.22251112e+02 -7.60468974e+00 | 1.12091102e+02 -1.22251112e+02 -7.60468974e+00 29 -1.92059454e+02 1.14969788e+02 -7.42457811e+01 | -1.92059454e+02 1.14969788e+02 -7.42457811e+01 30 -1.16532399e+01 -2.28638858e+01 -2.06764384e+01 | -1.16532399e+01 -2.28638858e+01 -2.06764384e+01 31 9.16215915e+01 3.01452104e+01 1.02526909e+02 | 9.16215915e+01 3.01452104e+01 1.02526909e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTF (Configuration in file "config-Co-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 96.6290197416761 2^p V(r_1,...,r_N) = 96.62901974167613 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 -6.30522689e+01 -1.88536561e+01 -9.44052382e+01 | -6.30522689e+01 -1.88536561e+01 -9.44052382e+01 1 2.29348621e+01 -2.37496359e+00 -3.93225474e+01 | 2.29348621e+01 -2.37496359e+00 -3.93225474e+01 2 9.42235355e+01 -3.52029861e+01 8.19211611e+01 | 9.42235355e+01 -3.52029861e+01 8.19211611e+01 3 -5.41061287e+01 5.64316058e+01 5.18066246e+01 | -5.41061287e+01 5.64316058e+01 5.18066246e+01 4 -6.30522689e+01 -1.88536561e+01 -9.44052382e+01 | -6.30522689e+01 -1.88536561e+01 -9.44052382e+01 5 2.29348621e+01 -2.37496359e+00 -3.93225474e+01 | 2.29348621e+01 -2.37496359e+00 -3.93225474e+01 6 9.42235355e+01 -3.52029861e+01 8.19211611e+01 | 9.42235355e+01 -3.52029861e+01 8.19211611e+01 7 -5.41061287e+01 5.64316058e+01 5.18066246e+01 | -5.41061287e+01 5.64316058e+01 5.18066246e+01 8 -6.30522689e+01 -1.88536561e+01 -9.44052382e+01 | -6.30522689e+01 -1.88536561e+01 -9.44052382e+01 9 2.29348621e+01 -2.37496359e+00 -3.93225474e+01 | 2.29348621e+01 -2.37496359e+00 -3.93225474e+01 10 9.42235355e+01 -3.52029861e+01 8.19211611e+01 | 9.42235355e+01 -3.52029861e+01 8.19211611e+01 11 -5.41061287e+01 5.64316058e+01 5.18066246e+01 | -5.41061287e+01 5.64316058e+01 5.18066246e+01 12 -6.30522689e+01 -1.88536561e+01 -9.44052382e+01 | -6.30522689e+01 -1.88536561e+01 -9.44052382e+01 13 2.29348621e+01 -2.37496359e+00 -3.93225474e+01 | 2.29348621e+01 -2.37496359e+00 -3.93225474e+01 14 9.42235355e+01 -3.52029861e+01 8.19211611e+01 | 9.42235355e+01 -3.52029861e+01 8.19211611e+01 15 -5.41061287e+01 5.64316058e+01 5.18066246e+01 | -5.41061287e+01 5.64316058e+01 5.18066246e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFT (Configuration in file "config-Co-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 196.3461433845395 2^p V(r_1,...,r_N) = 196.34614338453892 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 8.04220426e+01 -1.00632756e+02 -8.93958290e+01 | 8.04220426e+01 -1.00632756e+02 -8.93958290e+01 1 -8.74707016e+01 7.02709522e+01 -4.20935819e+01 | -8.74707016e+01 7.02709522e+01 -4.20935819e+01 2 -1.36504627e+02 -1.14962686e+02 4.14213508e+01 | -1.36504627e+02 -1.14962686e+02 4.14213508e+01 3 1.43553286e+02 1.45324490e+02 9.00680601e+01 | 1.43553286e+02 1.45324490e+02 9.00680601e+01 4 8.04220426e+01 -1.00632756e+02 -8.93958290e+01 | 8.04220426e+01 -1.00632756e+02 -8.93958290e+01 5 -8.74707016e+01 7.02709522e+01 -4.20935819e+01 | -8.74707016e+01 7.02709522e+01 -4.20935819e+01 6 -1.36504627e+02 -1.14962686e+02 4.14213508e+01 | -1.36504627e+02 -1.14962686e+02 4.14213508e+01 7 1.43553286e+02 1.45324490e+02 9.00680601e+01 | 1.43553286e+02 1.45324490e+02 9.00680601e+01 8 8.04220426e+01 -1.00632756e+02 -8.93958290e+01 | 8.04220426e+01 -1.00632756e+02 -8.93958290e+01 9 -8.74707016e+01 7.02709522e+01 -4.20935819e+01 | -8.74707016e+01 7.02709522e+01 -4.20935819e+01 10 -1.36504627e+02 -1.14962686e+02 4.14213508e+01 | -1.36504627e+02 -1.14962686e+02 4.14213508e+01 11 1.43553286e+02 1.45324490e+02 9.00680601e+01 | 1.43553286e+02 1.45324490e+02 9.00680601e+01 12 8.04220426e+01 -1.00632756e+02 -8.93958290e+01 | 8.04220426e+01 -1.00632756e+02 -8.93958290e+01 13 -8.74707016e+01 7.02709522e+01 -4.20935819e+01 | -8.74707016e+01 7.02709522e+01 -4.20935819e+01 14 -1.36504627e+02 -1.14962686e+02 4.14213508e+01 | -1.36504627e+02 -1.14962686e+02 4.14213508e+01 15 1.43553286e+02 1.45324490e+02 9.00680601e+01 | 1.43553286e+02 1.45324490e+02 9.00680601e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFF (Configuration in file "config-Co-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 136.70542951480866 2^p V(r_1,...,r_N) = 136.7054295148085 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.12274204e+01 -1.24901366e+02 -1.41203845e+02 | -5.12274204e+01 -1.24901366e+02 -1.41203845e+02 1 5.51394870e+01 4.68078425e+01 -5.74515960e+01 | 5.51394870e+01 4.68078425e+01 -5.74515960e+01 2 1.93540865e+02 -1.71456302e+02 1.02109806e+02 | 1.93540865e+02 -1.71456302e+02 1.02109806e+02 3 -1.97452932e+02 2.49549825e+02 9.65456350e+01 | -1.97452932e+02 2.49549825e+02 9.65456350e+01 4 -5.12274204e+01 -1.24901366e+02 -1.41203845e+02 | -5.12274204e+01 -1.24901366e+02 -1.41203845e+02 5 5.51394870e+01 4.68078425e+01 -5.74515960e+01 | 5.51394870e+01 4.68078425e+01 -5.74515960e+01 6 1.93540865e+02 -1.71456302e+02 1.02109806e+02 | 1.93540865e+02 -1.71456302e+02 1.02109806e+02 7 -1.97452932e+02 2.49549825e+02 9.65456350e+01 | -1.97452932e+02 2.49549825e+02 9.65456350e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTT (Configuration in file "config-Co-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 237.97885924911938 2^p V(r_1,...,r_N) = 237.97885924911878 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 -2.32314267e+02 2.55424804e+02 -2.32840101e+01 | -2.32314267e+02 2.55424804e+02 -2.32840101e+01 1 2.27926815e+02 -2.59670438e+02 -9.25972093e+01 | 2.27926815e+02 -2.59670438e+02 -9.25972093e+01 2 5.15775184e+01 4.98836416e+01 5.02070351e+01 | 5.15775184e+01 4.98836416e+01 5.02070351e+01 3 -4.71900665e+01 -4.56380067e+01 6.56741843e+01 | -4.71900665e+01 -4.56380067e+01 6.56741843e+01 4 -2.32314267e+02 2.55424804e+02 -2.32840101e+01 | -2.32314267e+02 2.55424804e+02 -2.32840101e+01 5 2.27926815e+02 -2.59670438e+02 -9.25972093e+01 | 2.27926815e+02 -2.59670438e+02 -9.25972093e+01 6 5.15775184e+01 4.98836416e+01 5.02070351e+01 | 5.15775184e+01 4.98836416e+01 5.02070351e+01 7 -4.71900665e+01 -4.56380067e+01 6.56741843e+01 | -4.71900665e+01 -4.56380067e+01 6.56741843e+01 8 -2.32314267e+02 2.55424804e+02 -2.32840101e+01 | -2.32314267e+02 2.55424804e+02 -2.32840101e+01 9 2.27926815e+02 -2.59670438e+02 -9.25972093e+01 | 2.27926815e+02 -2.59670438e+02 -9.25972093e+01 10 5.15775184e+01 4.98836416e+01 5.02070351e+01 | 5.15775184e+01 4.98836416e+01 5.02070351e+01 11 -4.71900665e+01 -4.56380067e+01 6.56741843e+01 | -4.71900665e+01 -4.56380067e+01 6.56741843e+01 12 -2.32314267e+02 2.55424804e+02 -2.32840101e+01 | -2.32314267e+02 2.55424804e+02 -2.32840101e+01 13 2.27926815e+02 -2.59670438e+02 -9.25972093e+01 | 2.27926815e+02 -2.59670438e+02 -9.25972093e+01 14 5.15775184e+01 4.98836416e+01 5.02070351e+01 | 5.15775184e+01 4.98836416e+01 5.02070351e+01 15 -4.71900665e+01 -4.56380067e+01 6.56741843e+01 | -4.71900665e+01 -4.56380067e+01 6.56741843e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTF (Configuration in file "config-Co-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 77.39363499608045 2^p V(r_1,...,r_N) = 77.39363499608048 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 -7.45587419e+01 -9.01979720e+00 -9.49636646e+01 | -7.45587419e+01 -9.01979720e+00 -9.49636646e+01 1 4.53877535e+01 -5.31525177e+01 -7.49019907e+01 | 4.53877535e+01 -5.31525177e+01 -7.49019907e+01 2 8.47452993e+01 2.40053729e+01 1.28113258e+02 | 8.47452993e+01 2.40053729e+01 1.28113258e+02 3 -5.55743109e+01 3.81669420e+01 4.17523976e+01 | -5.55743109e+01 3.81669420e+01 4.17523976e+01 4 -7.45587419e+01 -9.01979720e+00 -9.49636646e+01 | -7.45587419e+01 -9.01979720e+00 -9.49636646e+01 5 4.53877535e+01 -5.31525177e+01 -7.49019907e+01 | 4.53877535e+01 -5.31525177e+01 -7.49019907e+01 6 8.47452993e+01 2.40053729e+01 1.28113258e+02 | 8.47452993e+01 2.40053729e+01 1.28113258e+02 7 -5.55743109e+01 3.81669420e+01 4.17523976e+01 | -5.55743109e+01 3.81669420e+01 4.17523976e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FFT (Configuration in file "config-Co-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 142.81016343857115 2^p V(r_1,...,r_N) = 142.8101634385712 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 -4.40898423e+01 -3.49552947e+01 2.58161676e+01 | -4.40898423e+01 -3.49552947e+01 2.58161676e+01 1 7.13107793e+01 2.72345947e+02 2.73680513e+02 | 7.13107793e+01 2.72345947e+02 2.73680513e+02 2 8.06526506e+01 -3.08937996e+02 -2.54630551e+02 | 8.06526506e+01 -3.08937996e+02 -2.54630551e+02 3 -1.07873588e+02 7.15473430e+01 -4.48661295e+01 | -1.07873588e+02 7.15473430e+01 -4.48661295e+01 4 -4.40898423e+01 -3.49552947e+01 2.58161676e+01 | -4.40898423e+01 -3.49552947e+01 2.58161676e+01 5 7.13107793e+01 2.72345947e+02 2.73680513e+02 | 7.13107793e+01 2.72345947e+02 2.73680513e+02 6 8.06526506e+01 -3.08937996e+02 -2.54630551e+02 | 8.06526506e+01 -3.08937996e+02 -2.54630551e+02 7 -1.07873588e+02 7.15473430e+01 -4.48661295e+01 | -1.07873588e+02 7.15473430e+01 -4.48661295e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-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)) = -55.300838812983486 2^p V(r_1,...,r_N) = -55.30083881298308 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 -7.29583786e-01 -3.09286647e+00 -3.19555168e+00 | -7.29583786e-01 -3.09286647e+00 -3.19555168e+00 1 2.17020662e+00 3.92717874e+00 -2.48832439e+00 | 2.17020662e+00 3.92717874e+00 -2.48832439e+00 2 2.73685853e+00 -4.71431294e+00 3.27855260e+00 | 2.73685853e+00 -4.71431294e+00 3.27855260e+00 3 -4.17748137e+00 3.88000067e+00 2.40532346e+00 | -4.17748137e+00 3.88000067e+00 2.40532346e+00 4 -7.29583786e-01 -3.09286647e+00 -3.19555168e+00 | -7.29583786e-01 -3.09286647e+00 -3.19555168e+00 5 2.17020662e+00 3.92717874e+00 -2.48832439e+00 | 2.17020662e+00 3.92717874e+00 -2.48832439e+00 6 2.73685853e+00 -4.71431294e+00 3.27855260e+00 | 2.73685853e+00 -4.71431294e+00 3.27855260e+00 7 -4.17748137e+00 3.88000067e+00 2.40532346e+00 | -4.17748137e+00 3.88000067e+00 2.40532346e+00 8 -7.29583786e-01 -3.09286647e+00 -3.19555168e+00 | -7.29583786e-01 -3.09286647e+00 -3.19555168e+00 9 2.17020662e+00 3.92717874e+00 -2.48832439e+00 | 2.17020662e+00 3.92717874e+00 -2.48832439e+00 10 2.73685853e+00 -4.71431294e+00 3.27855260e+00 | 2.73685853e+00 -4.71431294e+00 3.27855260e+00 11 -4.17748137e+00 3.88000067e+00 2.40532346e+00 | -4.17748137e+00 3.88000067e+00 2.40532346e+00 12 -7.29583786e-01 -3.09286647e+00 -3.19555168e+00 | -7.29583786e-01 -3.09286647e+00 -3.19555168e+00 13 2.17020662e+00 3.92717874e+00 -2.48832439e+00 | 2.17020662e+00 3.92717874e+00 -2.48832439e+00 14 2.73685853e+00 -4.71431294e+00 3.27855260e+00 | 2.73685853e+00 -4.71431294e+00 3.27855260e+00 15 -4.17748137e+00 3.88000067e+00 2.40532346e+00 | -4.17748137e+00 3.88000067e+00 2.40532346e+00 16 -7.29583786e-01 -3.09286647e+00 -3.19555168e+00 | -7.29583786e-01 -3.09286647e+00 -3.19555168e+00 17 2.17020662e+00 3.92717874e+00 -2.48832439e+00 | 2.17020662e+00 3.92717874e+00 -2.48832439e+00 18 2.73685853e+00 -4.71431294e+00 3.27855260e+00 | 2.73685853e+00 -4.71431294e+00 3.27855260e+00 19 -4.17748137e+00 3.88000067e+00 2.40532346e+00 | -4.17748137e+00 3.88000067e+00 2.40532346e+00 20 -7.29583786e-01 -3.09286647e+00 -3.19555168e+00 | -7.29583786e-01 -3.09286647e+00 -3.19555168e+00 21 2.17020662e+00 3.92717874e+00 -2.48832439e+00 | 2.17020662e+00 3.92717874e+00 -2.48832439e+00 22 2.73685853e+00 -4.71431294e+00 3.27855260e+00 | 2.73685853e+00 -4.71431294e+00 3.27855260e+00 23 -4.17748137e+00 3.88000067e+00 2.40532346e+00 | -4.17748137e+00 3.88000067e+00 2.40532346e+00 24 -7.29583786e-01 -3.09286647e+00 -3.19555168e+00 | -7.29583786e-01 -3.09286647e+00 -3.19555168e+00 25 2.17020662e+00 3.92717874e+00 -2.48832439e+00 | 2.17020662e+00 3.92717874e+00 -2.48832439e+00 26 2.73685853e+00 -4.71431294e+00 3.27855260e+00 | 2.73685853e+00 -4.71431294e+00 3.27855260e+00 27 -4.17748137e+00 3.88000067e+00 2.40532346e+00 | -4.17748137e+00 3.88000067e+00 2.40532346e+00 28 -7.29583786e-01 -3.09286647e+00 -3.19555168e+00 | -7.29583786e-01 -3.09286647e+00 -3.19555168e+00 29 2.17020662e+00 3.92717874e+00 -2.48832439e+00 | 2.17020662e+00 3.92717874e+00 -2.48832439e+00 30 2.73685853e+00 -4.71431294e+00 3.27855260e+00 | 2.73685853e+00 -4.71431294e+00 3.27855260e+00 31 -4.17748137e+00 3.88000067e+00 2.40532346e+00 | -4.17748137e+00 3.88000067e+00 2.40532346e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-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)) = -17.538013226002043 2^p V(r_1,...,r_N) = -17.538013226002036 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 6.69036924e-01 -3.42073509e+00 -7.09306959e+00 | 6.69036924e-01 -3.42073509e+00 -7.09306959e+00 1 -1.90074693e+00 3.28744256e+00 -7.72515678e+00 | -1.90074693e+00 3.28744256e+00 -7.72515678e+00 2 2.83112647e+00 -3.56402385e+00 7.52924849e+00 | 2.83112647e+00 -3.56402385e+00 7.52924849e+00 3 -1.59941647e+00 3.69731638e+00 7.28897787e+00 | -1.59941647e+00 3.69731638e+00 7.28897787e+00 4 6.69036924e-01 -3.42073509e+00 -7.09306959e+00 | 6.69036924e-01 -3.42073509e+00 -7.09306959e+00 5 -1.90074693e+00 3.28744256e+00 -7.72515678e+00 | -1.90074693e+00 3.28744256e+00 -7.72515678e+00 6 2.83112647e+00 -3.56402385e+00 7.52924849e+00 | 2.83112647e+00 -3.56402385e+00 7.52924849e+00 7 -1.59941647e+00 3.69731638e+00 7.28897787e+00 | -1.59941647e+00 3.69731638e+00 7.28897787e+00 8 6.69036924e-01 -3.42073509e+00 -7.09306959e+00 | 6.69036924e-01 -3.42073509e+00 -7.09306959e+00 9 -1.90074693e+00 3.28744256e+00 -7.72515678e+00 | -1.90074693e+00 3.28744256e+00 -7.72515678e+00 10 2.83112647e+00 -3.56402385e+00 7.52924849e+00 | 2.83112647e+00 -3.56402385e+00 7.52924849e+00 11 -1.59941647e+00 3.69731638e+00 7.28897787e+00 | -1.59941647e+00 3.69731638e+00 7.28897787e+00 12 6.69036924e-01 -3.42073509e+00 -7.09306959e+00 | 6.69036924e-01 -3.42073509e+00 -7.09306959e+00 13 -1.90074693e+00 3.28744256e+00 -7.72515678e+00 | -1.90074693e+00 3.28744256e+00 -7.72515678e+00 14 2.83112647e+00 -3.56402385e+00 7.52924849e+00 | 2.83112647e+00 -3.56402385e+00 7.52924849e+00 15 -1.59941647e+00 3.69731638e+00 7.28897787e+00 | -1.59941647e+00 3.69731638e+00 7.28897787e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-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)) = -31.709857570244438 2^p V(r_1,...,r_N) = -31.70985757024443 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 -1.33570678e+00 -6.37194682e+00 -3.88982051e-01 | -1.33570678e+00 -6.37194682e+00 -3.88982051e-01 1 -3.98958572e-01 6.39216760e+00 -2.81728147e+00 | -3.98958572e-01 6.39216760e+00 -2.81728147e+00 2 2.10513778e+00 -6.71237648e+00 1.89678226e+00 | 2.10513778e+00 -6.71237648e+00 1.89678226e+00 3 -3.70472421e-01 6.69215570e+00 1.30948127e+00 | -3.70472421e-01 6.69215570e+00 1.30948127e+00 4 -1.33570678e+00 -6.37194682e+00 -3.88982051e-01 | -1.33570678e+00 -6.37194682e+00 -3.88982051e-01 5 -3.98958572e-01 6.39216760e+00 -2.81728147e+00 | -3.98958572e-01 6.39216760e+00 -2.81728147e+00 6 2.10513778e+00 -6.71237648e+00 1.89678226e+00 | 2.10513778e+00 -6.71237648e+00 1.89678226e+00 7 -3.70472421e-01 6.69215570e+00 1.30948127e+00 | -3.70472421e-01 6.69215570e+00 1.30948127e+00 8 -1.33570678e+00 -6.37194682e+00 -3.88982051e-01 | -1.33570678e+00 -6.37194682e+00 -3.88982051e-01 9 -3.98958572e-01 6.39216760e+00 -2.81728147e+00 | -3.98958572e-01 6.39216760e+00 -2.81728147e+00 10 2.10513778e+00 -6.71237648e+00 1.89678226e+00 | 2.10513778e+00 -6.71237648e+00 1.89678226e+00 11 -3.70472421e-01 6.69215570e+00 1.30948127e+00 | -3.70472421e-01 6.69215570e+00 1.30948127e+00 12 -1.33570678e+00 -6.37194682e+00 -3.88982051e-01 | -1.33570678e+00 -6.37194682e+00 -3.88982051e-01 13 -3.98958572e-01 6.39216760e+00 -2.81728147e+00 | -3.98958572e-01 6.39216760e+00 -2.81728147e+00 14 2.10513778e+00 -6.71237648e+00 1.89678226e+00 | 2.10513778e+00 -6.71237648e+00 1.89678226e+00 15 -3.70472421e-01 6.69215570e+00 1.30948127e+00 | -3.70472421e-01 6.69215570e+00 1.30948127e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-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)) = -17.62715641012914 2^p V(r_1,...,r_N) = -17.627156410129146 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 -2.11880812e+00 -3.39735398e+00 -4.48745878e+00 | -2.11880812e+00 -3.39735398e+00 -4.48745878e+00 1 1.72337443e+00 3.06403871e+00 -2.70926993e+00 | 1.72337443e+00 3.06403871e+00 -2.70926993e+00 2 2.28562410e+00 -4.11587495e+00 2.99682335e+00 | 2.28562410e+00 -4.11587495e+00 2.99682335e+00 3 -1.89019040e+00 4.44919022e+00 4.19990535e+00 | -1.89019040e+00 4.44919022e+00 4.19990535e+00 4 -2.11880812e+00 -3.39735398e+00 -4.48745878e+00 | -2.11880812e+00 -3.39735398e+00 -4.48745878e+00 5 1.72337443e+00 3.06403871e+00 -2.70926993e+00 | 1.72337443e+00 3.06403871e+00 -2.70926993e+00 6 2.28562410e+00 -4.11587495e+00 2.99682335e+00 | 2.28562410e+00 -4.11587495e+00 2.99682335e+00 7 -1.89019040e+00 4.44919022e+00 4.19990535e+00 | -1.89019040e+00 4.44919022e+00 4.19990535e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-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)) = -14.494137231072807 2^p V(r_1,...,r_N) = -14.494137231072834 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 -7.61586840e+00 -3.83467195e+00 3.39216770e+00 | -7.61586840e+00 -3.83467195e+00 3.39216770e+00 1 8.71726869e+00 3.43388289e+00 3.28457593e+00 | 8.71726869e+00 3.43388289e+00 3.28457593e+00 2 6.81501530e+00 -3.80041725e+00 -3.36636574e+00 | 6.81501530e+00 -3.80041725e+00 -3.36636574e+00 3 -7.91641560e+00 4.20120630e+00 -3.31037788e+00 | -7.91641560e+00 4.20120630e+00 -3.31037788e+00 4 -7.61586840e+00 -3.83467195e+00 3.39216770e+00 | -7.61586840e+00 -3.83467195e+00 3.39216770e+00 5 8.71726869e+00 3.43388289e+00 3.28457593e+00 | 8.71726869e+00 3.43388289e+00 3.28457593e+00 6 6.81501530e+00 -3.80041725e+00 -3.36636574e+00 | 6.81501530e+00 -3.80041725e+00 -3.36636574e+00 7 -7.91641560e+00 4.20120630e+00 -3.31037788e+00 | -7.91641560e+00 4.20120630e+00 -3.31037788e+00 8 -7.61586840e+00 -3.83467195e+00 3.39216770e+00 | -7.61586840e+00 -3.83467195e+00 3.39216770e+00 9 8.71726869e+00 3.43388289e+00 3.28457593e+00 | 8.71726869e+00 3.43388289e+00 3.28457593e+00 10 6.81501530e+00 -3.80041725e+00 -3.36636574e+00 | 6.81501530e+00 -3.80041725e+00 -3.36636574e+00 11 -7.91641560e+00 4.20120630e+00 -3.31037788e+00 | -7.91641560e+00 4.20120630e+00 -3.31037788e+00 12 -7.61586840e+00 -3.83467195e+00 3.39216770e+00 | -7.61586840e+00 -3.83467195e+00 3.39216770e+00 13 8.71726869e+00 3.43388289e+00 3.28457593e+00 | 8.71726869e+00 3.43388289e+00 3.28457593e+00 14 6.81501530e+00 -3.80041725e+00 -3.36636574e+00 | 6.81501530e+00 -3.80041725e+00 -3.36636574e+00 15 -7.91641560e+00 4.20120630e+00 -3.31037788e+00 | -7.91641560e+00 4.20120630e+00 -3.31037788e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.995937359442975 2^p V(r_1,...,r_N) = -9.995937359442976 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 -6.36972176e+00 -2.25894282e+00 -5.54069960e+00 | -6.36972176e+00 -2.25894282e+00 -5.54069960e+00 1 4.70971868e+00 2.80873219e+00 -4.86969437e+00 | 4.70971868e+00 2.80873219e+00 -4.86969437e+00 2 6.11963231e+00 -2.78907853e+00 5.71997423e+00 | 6.11963231e+00 -2.78907853e+00 5.71997423e+00 3 -4.45962923e+00 2.23928917e+00 4.69041973e+00 | -4.45962923e+00 2.23928917e+00 4.69041973e+00 4 -6.36972176e+00 -2.25894282e+00 -5.54069960e+00 | -6.36972176e+00 -2.25894282e+00 -5.54069960e+00 5 4.70971868e+00 2.80873219e+00 -4.86969437e+00 | 4.70971868e+00 2.80873219e+00 -4.86969437e+00 6 6.11963231e+00 -2.78907853e+00 5.71997423e+00 | 6.11963231e+00 -2.78907853e+00 5.71997423e+00 7 -4.45962923e+00 2.23928917e+00 4.69041973e+00 | -4.45962923e+00 2.23928917e+00 4.69041973e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-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)) = -14.992249925972292 2^p V(r_1,...,r_N) = -14.992249925972281 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 -2.99650011e+00 -4.96282156e+00 -8.50268501e-01 | -2.99650011e+00 -4.96282156e+00 -8.50268501e-01 1 3.61383690e+00 4.69996793e+00 -1.87071406e+00 | 3.61383690e+00 4.69996793e+00 -1.87071406e+00 2 3.95147401e+00 -4.85720814e+00 1.15648967e+00 | 3.95147401e+00 -4.85720814e+00 1.15648967e+00 3 -4.56881080e+00 5.12006176e+00 1.56449289e+00 | -4.56881080e+00 5.12006176e+00 1.56449289e+00 4 -2.99650011e+00 -4.96282156e+00 -8.50268501e-01 | -2.99650011e+00 -4.96282156e+00 -8.50268501e-01 5 3.61383690e+00 4.69996793e+00 -1.87071406e+00 | 3.61383690e+00 4.69996793e+00 -1.87071406e+00 6 3.95147401e+00 -4.85720814e+00 1.15648967e+00 | 3.95147401e+00 -4.85720814e+00 1.15648967e+00 7 -4.56881080e+00 5.12006176e+00 1.56449289e+00 | -4.56881080e+00 5.12006176e+00 1.56449289e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Ni, PBC = TTT (Configuration in file "config-CoNi-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)) = 1616.4703864481753 2^p V(r_1,...,r_N) = 1616.4703864481703 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.63327069e+02 1.84380777e+02 2.40145321e+02 | 5.63327069e+02 1.84380777e+02 2.40145321e+02 1 -2.27340801e+02 -2.85732482e+02 -1.14298725e+02 | -2.27340801e+02 -2.85732482e+02 -1.14298725e+02 2 -4.93787818e+02 2.69187451e+02 -3.06866684e+02 | -4.93787818e+02 2.69187451e+02 -3.06866684e+02 3 1.57801551e+02 -1.67835746e+02 1.81020088e+02 | 1.57801551e+02 -1.67835746e+02 1.81020088e+02 4 5.63327069e+02 1.84380777e+02 2.40145321e+02 | 5.63327069e+02 1.84380777e+02 2.40145321e+02 5 -2.27340801e+02 -2.85732482e+02 -1.14298725e+02 | -2.27340801e+02 -2.85732482e+02 -1.14298725e+02 6 -4.93787818e+02 2.69187451e+02 -3.06866684e+02 | -4.93787818e+02 2.69187451e+02 -3.06866684e+02 7 1.57801551e+02 -1.67835746e+02 1.81020088e+02 | 1.57801551e+02 -1.67835746e+02 1.81020088e+02 8 5.63327069e+02 1.84380777e+02 2.40145321e+02 | 5.63327069e+02 1.84380777e+02 2.40145321e+02 9 -2.27340801e+02 -2.85732482e+02 -1.14298725e+02 | -2.27340801e+02 -2.85732482e+02 -1.14298725e+02 10 -4.93787818e+02 2.69187451e+02 -3.06866684e+02 | -4.93787818e+02 2.69187451e+02 -3.06866684e+02 11 1.57801551e+02 -1.67835746e+02 1.81020088e+02 | 1.57801551e+02 -1.67835746e+02 1.81020088e+02 12 5.63327069e+02 1.84380777e+02 2.40145321e+02 | 5.63327069e+02 1.84380777e+02 2.40145321e+02 13 -2.27340801e+02 -2.85732482e+02 -1.14298725e+02 | -2.27340801e+02 -2.85732482e+02 -1.14298725e+02 14 -4.93787818e+02 2.69187451e+02 -3.06866684e+02 | -4.93787818e+02 2.69187451e+02 -3.06866684e+02 15 1.57801551e+02 -1.67835746e+02 1.81020088e+02 | 1.57801551e+02 -1.67835746e+02 1.81020088e+02 16 5.63327069e+02 1.84380777e+02 2.40145321e+02 | 5.63327069e+02 1.84380777e+02 2.40145321e+02 17 -2.27340801e+02 -2.85732482e+02 -1.14298725e+02 | -2.27340801e+02 -2.85732482e+02 -1.14298725e+02 18 -4.93787818e+02 2.69187451e+02 -3.06866684e+02 | -4.93787818e+02 2.69187451e+02 -3.06866684e+02 19 1.57801551e+02 -1.67835746e+02 1.81020088e+02 | 1.57801551e+02 -1.67835746e+02 1.81020088e+02 20 5.63327069e+02 1.84380777e+02 2.40145321e+02 | 5.63327069e+02 1.84380777e+02 2.40145321e+02 21 -2.27340801e+02 -2.85732482e+02 -1.14298725e+02 | -2.27340801e+02 -2.85732482e+02 -1.14298725e+02 22 -4.93787818e+02 2.69187451e+02 -3.06866684e+02 | -4.93787818e+02 2.69187451e+02 -3.06866684e+02 23 1.57801551e+02 -1.67835746e+02 1.81020088e+02 | 1.57801551e+02 -1.67835746e+02 1.81020088e+02 24 5.63327069e+02 1.84380777e+02 2.40145321e+02 | 5.63327069e+02 1.84380777e+02 2.40145321e+02 25 -2.27340801e+02 -2.85732482e+02 -1.14298725e+02 | -2.27340801e+02 -2.85732482e+02 -1.14298725e+02 26 -4.93787818e+02 2.69187451e+02 -3.06866684e+02 | -4.93787818e+02 2.69187451e+02 -3.06866684e+02 27 1.57801551e+02 -1.67835746e+02 1.81020088e+02 | 1.57801551e+02 -1.67835746e+02 1.81020088e+02 28 5.63327069e+02 1.84380777e+02 2.40145321e+02 | 5.63327069e+02 1.84380777e+02 2.40145321e+02 29 -2.27340801e+02 -2.85732482e+02 -1.14298725e+02 | -2.27340801e+02 -2.85732482e+02 -1.14298725e+02 30 -4.93787818e+02 2.69187451e+02 -3.06866684e+02 | -4.93787818e+02 2.69187451e+02 -3.06866684e+02 31 1.57801551e+02 -1.67835746e+02 1.81020088e+02 | 1.57801551e+02 -1.67835746e+02 1.81020088e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Ni, PBC = TTF (Configuration in file "config-CoNi-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)) = 536.3315567079396 2^p V(r_1,...,r_N) = 536.3315567079416 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 -3.42310544e+02 -1.13926547e+02 -3.76968309e+02 | -3.42310544e+02 -1.13926547e+02 -3.76968309e+02 1 1.20126665e+02 9.33534854e+01 -2.02106461e+02 | 1.20126665e+02 9.33534854e+01 -2.02106461e+02 2 3.15681103e+02 -2.40757878e+01 2.77988884e+02 | 3.15681103e+02 -2.40757878e+01 2.77988884e+02 3 -9.34972230e+01 4.46488494e+01 3.01085886e+02 | -9.34972230e+01 4.46488494e+01 3.01085886e+02 4 -3.42310544e+02 -1.13926547e+02 -3.76968309e+02 | -3.42310544e+02 -1.13926547e+02 -3.76968309e+02 5 1.20126665e+02 9.33534854e+01 -2.02106461e+02 | 1.20126665e+02 9.33534854e+01 -2.02106461e+02 6 3.15681103e+02 -2.40757878e+01 2.77988884e+02 | 3.15681103e+02 -2.40757878e+01 2.77988884e+02 7 -9.34972230e+01 4.46488494e+01 3.01085886e+02 | -9.34972230e+01 4.46488494e+01 3.01085886e+02 8 -3.42310544e+02 -1.13926547e+02 -3.76968309e+02 | -3.42310544e+02 -1.13926547e+02 -3.76968309e+02 9 1.20126665e+02 9.33534854e+01 -2.02106461e+02 | 1.20126665e+02 9.33534854e+01 -2.02106461e+02 10 3.15681103e+02 -2.40757878e+01 2.77988884e+02 | 3.15681103e+02 -2.40757878e+01 2.77988884e+02 11 -9.34972230e+01 4.46488494e+01 3.01085886e+02 | -9.34972230e+01 4.46488494e+01 3.01085886e+02 12 -3.42310544e+02 -1.13926547e+02 -3.76968309e+02 | -3.42310544e+02 -1.13926547e+02 -3.76968309e+02 13 1.20126665e+02 9.33534854e+01 -2.02106461e+02 | 1.20126665e+02 9.33534854e+01 -2.02106461e+02 14 3.15681103e+02 -2.40757878e+01 2.77988884e+02 | 3.15681103e+02 -2.40757878e+01 2.77988884e+02 15 -9.34972230e+01 4.46488494e+01 3.01085886e+02 | -9.34972230e+01 4.46488494e+01 3.01085886e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Ni, PBC = TFT (Configuration in file "config-CoNi-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)) = 293.83163287948463 2^p V(r_1,...,r_N) = 293.8316328794846 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 -6.59661256e+01 -1.65186150e+02 -9.11360841e+01 | -6.59661256e+01 -1.65186150e+02 -9.11360841e+01 1 1.53909586e+02 1.39514108e+02 2.19753816e+01 | 1.53909586e+02 1.39514108e+02 2.19753816e+01 2 1.61427253e+02 -1.57022753e+02 8.01984480e+01 | 1.61427253e+02 -1.57022753e+02 8.01984480e+01 3 -2.49370714e+02 1.82694795e+02 -1.10377456e+01 | -2.49370714e+02 1.82694795e+02 -1.10377456e+01 4 -6.59661256e+01 -1.65186150e+02 -9.11360841e+01 | -6.59661256e+01 -1.65186150e+02 -9.11360841e+01 5 1.53909586e+02 1.39514108e+02 2.19753816e+01 | 1.53909586e+02 1.39514108e+02 2.19753816e+01 6 1.61427253e+02 -1.57022753e+02 8.01984480e+01 | 1.61427253e+02 -1.57022753e+02 8.01984480e+01 7 -2.49370714e+02 1.82694795e+02 -1.10377456e+01 | -2.49370714e+02 1.82694795e+02 -1.10377456e+01 8 -6.59661256e+01 -1.65186150e+02 -9.11360841e+01 | -6.59661256e+01 -1.65186150e+02 -9.11360841e+01 9 1.53909586e+02 1.39514108e+02 2.19753816e+01 | 1.53909586e+02 1.39514108e+02 2.19753816e+01 10 1.61427253e+02 -1.57022753e+02 8.01984480e+01 | 1.61427253e+02 -1.57022753e+02 8.01984480e+01 11 -2.49370714e+02 1.82694795e+02 -1.10377456e+01 | -2.49370714e+02 1.82694795e+02 -1.10377456e+01 12 -6.59661256e+01 -1.65186150e+02 -9.11360841e+01 | -6.59661256e+01 -1.65186150e+02 -9.11360841e+01 13 1.53909586e+02 1.39514108e+02 2.19753816e+01 | 1.53909586e+02 1.39514108e+02 2.19753816e+01 14 1.61427253e+02 -1.57022753e+02 8.01984480e+01 | 1.61427253e+02 -1.57022753e+02 8.01984480e+01 15 -2.49370714e+02 1.82694795e+02 -1.10377456e+01 | -2.49370714e+02 1.82694795e+02 -1.10377456e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Ni, PBC = TFF (Configuration in file "config-CoNi-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)) = 75.35438124817705 2^p V(r_1,...,r_N) = 75.35438124817709 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 3.02380205e+01 -1.12345095e+02 -4.59287860e+01 | 3.02380205e+01 -1.12345095e+02 -4.59287860e+01 1 -8.20077714e+01 1.05236033e+02 -2.49968258e+01 | -8.20077714e+01 1.05236033e+02 -2.49968258e+01 2 1.58701204e+02 -1.57678652e+02 6.70413117e+01 | 1.58701204e+02 -1.57678652e+02 6.70413117e+01 3 -1.06931453e+02 1.64787714e+02 3.88430009e+00 | -1.06931453e+02 1.64787714e+02 3.88430009e+00 4 3.02380205e+01 -1.12345095e+02 -4.59287860e+01 | 3.02380205e+01 -1.12345095e+02 -4.59287860e+01 5 -8.20077714e+01 1.05236033e+02 -2.49968258e+01 | -8.20077714e+01 1.05236033e+02 -2.49968258e+01 6 1.58701204e+02 -1.57678652e+02 6.70413117e+01 | 1.58701204e+02 -1.57678652e+02 6.70413117e+01 7 -1.06931453e+02 1.64787714e+02 3.88430009e+00 | -1.06931453e+02 1.64787714e+02 3.88430009e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Ni, PBC = FTT (Configuration in file "config-CoNi-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)) = 641.3057806086252 2^p V(r_1,...,r_N) = 641.3057806086263 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 -3.99944155e+02 1.20293011e+02 -1.87499053e+02 | -3.99944155e+02 1.20293011e+02 -1.87499053e+02 1 1.68498711e+02 8.95441722e+01 -1.87519486e+02 | 1.68498711e+02 8.95441722e+01 -1.87519486e+02 2 4.67498143e+02 1.50375458e+02 2.80102943e+02 | 4.67498143e+02 1.50375458e+02 2.80102943e+02 3 -2.36052698e+02 -3.60212642e+02 9.49155956e+01 | -2.36052698e+02 -3.60212642e+02 9.49155956e+01 4 -3.99944155e+02 1.20293011e+02 -1.87499053e+02 | -3.99944155e+02 1.20293011e+02 -1.87499053e+02 5 1.68498711e+02 8.95441722e+01 -1.87519486e+02 | 1.68498711e+02 8.95441722e+01 -1.87519486e+02 6 4.67498143e+02 1.50375458e+02 2.80102943e+02 | 4.67498143e+02 1.50375458e+02 2.80102943e+02 7 -2.36052698e+02 -3.60212642e+02 9.49155956e+01 | -2.36052698e+02 -3.60212642e+02 9.49155956e+01 8 -3.99944155e+02 1.20293011e+02 -1.87499053e+02 | -3.99944155e+02 1.20293011e+02 -1.87499053e+02 9 1.68498711e+02 8.95441722e+01 -1.87519486e+02 | 1.68498711e+02 8.95441722e+01 -1.87519486e+02 10 4.67498143e+02 1.50375458e+02 2.80102943e+02 | 4.67498143e+02 1.50375458e+02 2.80102943e+02 11 -2.36052698e+02 -3.60212642e+02 9.49155956e+01 | -2.36052698e+02 -3.60212642e+02 9.49155956e+01 12 -3.99944155e+02 1.20293011e+02 -1.87499053e+02 | -3.99944155e+02 1.20293011e+02 -1.87499053e+02 13 1.68498711e+02 8.95441722e+01 -1.87519486e+02 | 1.68498711e+02 8.95441722e+01 -1.87519486e+02 14 4.67498143e+02 1.50375458e+02 2.80102943e+02 | 4.67498143e+02 1.50375458e+02 2.80102943e+02 15 -2.36052698e+02 -3.60212642e+02 9.49155956e+01 | -2.36052698e+02 -3.60212642e+02 9.49155956e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Ni, PBC = FTF (Configuration in file "config-CoNi-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)) = 252.73434730269568 2^p V(r_1,...,r_N) = 252.7343473026956 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 -7.83416108e+01 -2.62991689e+02 -3.23009562e+02 | -7.83416108e+01 -2.62991689e+02 -3.23009562e+02 1 2.04012094e+02 5.19724240e+01 -2.23626384e+02 | 2.04012094e+02 5.19724240e+01 -2.23626384e+02 2 1.88900367e+02 -1.39123919e+02 1.08502262e+02 | 1.88900367e+02 -1.39123919e+02 1.08502262e+02 3 -3.14570850e+02 3.50143184e+02 4.38133683e+02 | -3.14570850e+02 3.50143184e+02 4.38133683e+02 4 -7.83416108e+01 -2.62991689e+02 -3.23009562e+02 | -7.83416108e+01 -2.62991689e+02 -3.23009562e+02 5 2.04012094e+02 5.19724240e+01 -2.23626384e+02 | 2.04012094e+02 5.19724240e+01 -2.23626384e+02 6 1.88900367e+02 -1.39123919e+02 1.08502262e+02 | 1.88900367e+02 -1.39123919e+02 1.08502262e+02 7 -3.14570850e+02 3.50143184e+02 4.38133683e+02 | -3.14570850e+02 3.50143184e+02 4.38133683e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Ni, PBC = FFT (Configuration in file "config-CoNi-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)) = 244.12736575975322 2^p V(r_1,...,r_N) = 244.1273657597535 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 -4.46438966e+02 -1.16841397e+02 3.76699944e+02 | -4.46438966e+02 -1.16841397e+02 3.76699944e+02 1 1.45591534e+02 6.71780177e+01 -5.14679845e+01 | 1.45591534e+02 6.71780177e+01 -5.14679845e+01 2 4.52123237e+02 -5.81772680e+01 -3.84145301e+02 | 4.52123237e+02 -5.81772680e+01 -3.84145301e+02 3 -1.51275805e+02 1.07840647e+02 5.89133422e+01 | -1.51275805e+02 1.07840647e+02 5.89133422e+01 4 -4.46438966e+02 -1.16841397e+02 3.76699944e+02 | -4.46438966e+02 -1.16841397e+02 3.76699944e+02 5 1.45591534e+02 6.71780177e+01 -5.14679845e+01 | 1.45591534e+02 6.71780177e+01 -5.14679845e+01 6 4.52123237e+02 -5.81772680e+01 -3.84145301e+02 | 4.52123237e+02 -5.81772680e+01 -3.84145301e+02 7 -1.51275805e+02 1.07840647e+02 5.89133422e+01 | -1.51275805e+02 1.07840647e+02 5.89133422e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2022-11-29 18:16:17) ===