!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Mendelev_Han_VFe__MO_249706810527_004 Supported species : Fe V random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-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)) = 4269.64292091 2^p V(r_1,...,r_N) = 4269.64292091 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 -4.05597855e+02 -1.09133006e+03 -1.06690492e+03 | -4.05597855e+02 -1.09133006e+03 -1.06690492e+03 1 3.77964096e+02 1.68517898e+02 -2.50172307e+02 | 3.77964096e+02 1.68517898e+02 -2.50172307e+02 2 4.05321429e+02 -3.86822141e+02 5.17868134e+02 | 4.05321429e+02 -3.86822141e+02 5.17868134e+02 3 -3.77687669e+02 1.30963430e+03 7.99209088e+02 | -3.77687669e+02 1.30963430e+03 7.99209088e+02 4 -4.05597855e+02 -1.09133006e+03 -1.06690492e+03 | -4.05597855e+02 -1.09133006e+03 -1.06690492e+03 5 3.77964096e+02 1.68517898e+02 -2.50172307e+02 | 3.77964096e+02 1.68517898e+02 -2.50172307e+02 6 4.05321429e+02 -3.86822141e+02 5.17868134e+02 | 4.05321429e+02 -3.86822141e+02 5.17868134e+02 7 -3.77687669e+02 1.30963430e+03 7.99209088e+02 | -3.77687669e+02 1.30963430e+03 7.99209088e+02 8 -4.05597855e+02 -1.09133006e+03 -1.06690492e+03 | -4.05597855e+02 -1.09133006e+03 -1.06690492e+03 9 3.77964096e+02 1.68517898e+02 -2.50172307e+02 | 3.77964096e+02 1.68517898e+02 -2.50172307e+02 10 4.05321429e+02 -3.86822141e+02 5.17868134e+02 | 4.05321429e+02 -3.86822141e+02 5.17868134e+02 11 -3.77687669e+02 1.30963430e+03 7.99209088e+02 | -3.77687669e+02 1.30963430e+03 7.99209088e+02 12 -4.05597855e+02 -1.09133006e+03 -1.06690492e+03 | -4.05597855e+02 -1.09133006e+03 -1.06690492e+03 13 3.77964096e+02 1.68517898e+02 -2.50172307e+02 | 3.77964096e+02 1.68517898e+02 -2.50172307e+02 14 4.05321429e+02 -3.86822141e+02 5.17868134e+02 | 4.05321429e+02 -3.86822141e+02 5.17868134e+02 15 -3.77687669e+02 1.30963430e+03 7.99209088e+02 | -3.77687669e+02 1.30963430e+03 7.99209088e+02 16 -4.05597855e+02 -1.09133006e+03 -1.06690492e+03 | -4.05597855e+02 -1.09133006e+03 -1.06690492e+03 17 3.77964096e+02 1.68517898e+02 -2.50172307e+02 | 3.77964096e+02 1.68517898e+02 -2.50172307e+02 18 4.05321429e+02 -3.86822141e+02 5.17868134e+02 | 4.05321429e+02 -3.86822141e+02 5.17868134e+02 19 -3.77687669e+02 1.30963430e+03 7.99209088e+02 | -3.77687669e+02 1.30963430e+03 7.99209088e+02 20 -4.05597855e+02 -1.09133006e+03 -1.06690492e+03 | -4.05597855e+02 -1.09133006e+03 -1.06690492e+03 21 3.77964096e+02 1.68517898e+02 -2.50172307e+02 | 3.77964096e+02 1.68517898e+02 -2.50172307e+02 22 4.05321429e+02 -3.86822141e+02 5.17868134e+02 | 4.05321429e+02 -3.86822141e+02 5.17868134e+02 23 -3.77687669e+02 1.30963430e+03 7.99209088e+02 | -3.77687669e+02 1.30963430e+03 7.99209088e+02 24 -4.05597855e+02 -1.09133006e+03 -1.06690492e+03 | -4.05597855e+02 -1.09133006e+03 -1.06690492e+03 25 3.77964096e+02 1.68517898e+02 -2.50172307e+02 | 3.77964096e+02 1.68517898e+02 -2.50172307e+02 26 4.05321429e+02 -3.86822141e+02 5.17868134e+02 | 4.05321429e+02 -3.86822141e+02 5.17868134e+02 27 -3.77687669e+02 1.30963430e+03 7.99209088e+02 | -3.77687669e+02 1.30963430e+03 7.99209088e+02 28 -4.05597855e+02 -1.09133006e+03 -1.06690492e+03 | -4.05597855e+02 -1.09133006e+03 -1.06690492e+03 29 3.77964096e+02 1.68517898e+02 -2.50172307e+02 | 3.77964096e+02 1.68517898e+02 -2.50172307e+02 30 4.05321429e+02 -3.86822141e+02 5.17868134e+02 | 4.05321429e+02 -3.86822141e+02 5.17868134e+02 31 -3.77687669e+02 1.30963430e+03 7.99209088e+02 | -3.77687669e+02 1.30963430e+03 7.99209088e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-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)) = -21.3797001071 2^p V(r_1,...,r_N) = -21.3797001071 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 3.79273701e+00 -6.63020539e+00 -5.31091848e+00 | 3.79273701e+00 -6.63020539e+00 -5.31091848e+00 1 -4.69871956e+00 7.84558804e+00 -6.57629896e+00 | -4.69871956e+00 7.84558804e+00 -6.57629896e+00 2 1.29961455e+01 -1.13167214e+01 7.03464882e+00 | 1.29961455e+01 -1.13167214e+01 7.03464882e+00 3 -1.20901630e+01 1.01013388e+01 4.85256861e+00 | -1.20901630e+01 1.01013388e+01 4.85256861e+00 4 3.79273701e+00 -6.63020539e+00 -5.31091848e+00 | 3.79273701e+00 -6.63020539e+00 -5.31091848e+00 5 -4.69871956e+00 7.84558804e+00 -6.57629896e+00 | -4.69871956e+00 7.84558804e+00 -6.57629896e+00 6 1.29961455e+01 -1.13167214e+01 7.03464882e+00 | 1.29961455e+01 -1.13167214e+01 7.03464882e+00 7 -1.20901630e+01 1.01013388e+01 4.85256861e+00 | -1.20901630e+01 1.01013388e+01 4.85256861e+00 8 3.79273701e+00 -6.63020539e+00 -5.31091848e+00 | 3.79273701e+00 -6.63020539e+00 -5.31091848e+00 9 -4.69871956e+00 7.84558804e+00 -6.57629896e+00 | -4.69871956e+00 7.84558804e+00 -6.57629896e+00 10 1.29961455e+01 -1.13167214e+01 7.03464882e+00 | 1.29961455e+01 -1.13167214e+01 7.03464882e+00 11 -1.20901630e+01 1.01013388e+01 4.85256861e+00 | -1.20901630e+01 1.01013388e+01 4.85256861e+00 12 3.79273701e+00 -6.63020539e+00 -5.31091848e+00 | 3.79273701e+00 -6.63020539e+00 -5.31091848e+00 13 -4.69871956e+00 7.84558804e+00 -6.57629896e+00 | -4.69871956e+00 7.84558804e+00 -6.57629896e+00 14 1.29961455e+01 -1.13167214e+01 7.03464882e+00 | 1.29961455e+01 -1.13167214e+01 7.03464882e+00 15 -1.20901630e+01 1.01013388e+01 4.85256861e+00 | -1.20901630e+01 1.01013388e+01 4.85256861e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -14.9371268256 2^p V(r_1,...,r_N) = -14.9371268256 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 -1.67374450e+01 -5.34671605e+00 -1.39963346e+01 | -1.67374450e+01 -5.34671605e+00 -1.39963346e+01 1 9.95246589e+00 5.46989631e+00 8.32599582e+00 | 9.95246589e+00 5.46989631e+00 8.32599582e+00 2 1.52737636e+01 -6.14967575e+00 1.64853103e+01 | 1.52737636e+01 -6.14967575e+00 1.64853103e+01 3 -8.48878450e+00 6.02649549e+00 -1.08149715e+01 | -8.48878450e+00 6.02649549e+00 -1.08149715e+01 4 -1.67374450e+01 -5.34671605e+00 -1.39963346e+01 | -1.67374450e+01 -5.34671605e+00 -1.39963346e+01 5 9.95246589e+00 5.46989631e+00 8.32599582e+00 | 9.95246589e+00 5.46989631e+00 8.32599582e+00 6 1.52737636e+01 -6.14967575e+00 1.64853103e+01 | 1.52737636e+01 -6.14967575e+00 1.64853103e+01 7 -8.48878450e+00 6.02649549e+00 -1.08149715e+01 | -8.48878450e+00 6.02649549e+00 -1.08149715e+01 8 -1.67374450e+01 -5.34671605e+00 -1.39963346e+01 | -1.67374450e+01 -5.34671605e+00 -1.39963346e+01 9 9.95246589e+00 5.46989631e+00 8.32599582e+00 | 9.95246589e+00 5.46989631e+00 8.32599582e+00 10 1.52737636e+01 -6.14967575e+00 1.64853103e+01 | 1.52737636e+01 -6.14967575e+00 1.64853103e+01 11 -8.48878450e+00 6.02649549e+00 -1.08149715e+01 | -8.48878450e+00 6.02649549e+00 -1.08149715e+01 12 -1.67374450e+01 -5.34671605e+00 -1.39963346e+01 | -1.67374450e+01 -5.34671605e+00 -1.39963346e+01 13 9.95246589e+00 5.46989631e+00 8.32599582e+00 | 9.95246589e+00 5.46989631e+00 8.32599582e+00 14 1.52737636e+01 -6.14967575e+00 1.64853103e+01 | 1.52737636e+01 -6.14967575e+00 1.64853103e+01 15 -8.48878450e+00 6.02649549e+00 -1.08149715e+01 | -8.48878450e+00 6.02649549e+00 -1.08149715e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-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)) = -14.5955535955 2^p V(r_1,...,r_N) = -14.5955535955 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 -7.89753144e+00 -5.15987458e+00 -1.02139520e+01 | -7.89753144e+00 -5.15987458e+00 -1.02139520e+01 1 3.18694569e+00 4.87892273e+00 -3.59536353e+00 | 3.18694569e+00 4.87892273e+00 -3.59536353e+00 2 6.31822850e+00 -3.93985069e+00 8.80905644e+00 | 6.31822850e+00 -3.93985069e+00 8.80905644e+00 3 -1.60764274e+00 4.22080255e+00 5.00025911e+00 | -1.60764274e+00 4.22080255e+00 5.00025911e+00 4 -7.89753144e+00 -5.15987458e+00 -1.02139520e+01 | -7.89753144e+00 -5.15987458e+00 -1.02139520e+01 5 3.18694569e+00 4.87892273e+00 -3.59536353e+00 | 3.18694569e+00 4.87892273e+00 -3.59536353e+00 6 6.31822850e+00 -3.93985069e+00 8.80905644e+00 | 6.31822850e+00 -3.93985069e+00 8.80905644e+00 7 -1.60764274e+00 4.22080255e+00 5.00025911e+00 | -1.60764274e+00 4.22080255e+00 5.00025911e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-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)) = 14.1450997981 2^p V(r_1,...,r_N) = 14.1450997981 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 -1.16539320e+01 4.22940963e+00 4.58904110e+00 | -1.16539320e+01 4.22940963e+00 4.58904110e+00 1 2.97626059e+01 -6.87726501e+00 2.93908500e+01 | 2.97626059e+01 -6.87726501e+00 2.93908500e+01 2 1.88010636e+01 1.36179047e+01 -8.38742840e+00 | 1.88010636e+01 1.36179047e+01 -8.38742840e+00 3 -3.69097375e+01 -1.09700493e+01 -2.55924627e+01 | -3.69097375e+01 -1.09700493e+01 -2.55924627e+01 4 -1.16539320e+01 4.22940963e+00 4.58904110e+00 | -1.16539320e+01 4.22940963e+00 4.58904110e+00 5 2.97626059e+01 -6.87726501e+00 2.93908500e+01 | 2.97626059e+01 -6.87726501e+00 2.93908500e+01 6 1.88010636e+01 1.36179047e+01 -8.38742840e+00 | 1.88010636e+01 1.36179047e+01 -8.38742840e+00 7 -3.69097375e+01 -1.09700493e+01 -2.55924627e+01 | -3.69097375e+01 -1.09700493e+01 -2.55924627e+01 8 -1.16539320e+01 4.22940963e+00 4.58904110e+00 | -1.16539320e+01 4.22940963e+00 4.58904110e+00 9 2.97626059e+01 -6.87726501e+00 2.93908500e+01 | 2.97626059e+01 -6.87726501e+00 2.93908500e+01 10 1.88010636e+01 1.36179047e+01 -8.38742840e+00 | 1.88010636e+01 1.36179047e+01 -8.38742840e+00 11 -3.69097375e+01 -1.09700493e+01 -2.55924627e+01 | -3.69097375e+01 -1.09700493e+01 -2.55924627e+01 12 -1.16539320e+01 4.22940963e+00 4.58904110e+00 | -1.16539320e+01 4.22940963e+00 4.58904110e+00 13 2.97626059e+01 -6.87726501e+00 2.93908500e+01 | 2.97626059e+01 -6.87726501e+00 2.93908500e+01 14 1.88010636e+01 1.36179047e+01 -8.38742840e+00 | 1.88010636e+01 1.36179047e+01 -8.38742840e+00 15 -3.69097375e+01 -1.09700493e+01 -2.55924627e+01 | -3.69097375e+01 -1.09700493e+01 -2.55924627e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.8016226025 2^p V(r_1,...,r_N) = -2.8016226025 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 -1.15811872e+01 1.18537611e+01 -1.14105662e+01 | -1.15811872e+01 1.18537611e+01 -1.14105662e+01 1 1.67495187e+01 -8.61351835e+00 -4.84854341e+00 | 1.67495187e+01 -8.61351835e+00 -4.84854341e+00 2 1.43231768e+01 1.37581769e+01 9.52115341e+00 | 1.43231768e+01 1.37581769e+01 9.52115341e+00 3 -1.94915083e+01 -1.69984196e+01 6.73795622e+00 | -1.94915083e+01 -1.69984196e+01 6.73795622e+00 4 -1.15811872e+01 1.18537611e+01 -1.14105662e+01 | -1.15811872e+01 1.18537611e+01 -1.14105662e+01 5 1.67495187e+01 -8.61351835e+00 -4.84854341e+00 | 1.67495187e+01 -8.61351835e+00 -4.84854341e+00 6 1.43231768e+01 1.37581769e+01 9.52115341e+00 | 1.43231768e+01 1.37581769e+01 9.52115341e+00 7 -1.94915083e+01 -1.69984196e+01 6.73795622e+00 | -1.94915083e+01 -1.69984196e+01 6.73795622e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-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)) = -14.7958291802 2^p V(r_1,...,r_N) = -14.7958291802 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 -5.82213909e+00 -4.58207752e+00 -3.15673574e+00 | -5.82213909e+00 -4.58207752e+00 -3.15673574e+00 1 9.14995798e+00 3.99577474e+00 -4.59477807e+00 | 9.14995798e+00 3.99577474e+00 -4.59477807e+00 2 5.42156987e+00 -1.24309129e+00 2.05296635e+00 | 5.42156987e+00 -1.24309129e+00 2.05296635e+00 3 -8.74938876e+00 1.82939407e+00 5.69854746e+00 | -8.74938876e+00 1.82939407e+00 5.69854746e+00 4 -5.82213909e+00 -4.58207752e+00 -3.15673574e+00 | -5.82213909e+00 -4.58207752e+00 -3.15673574e+00 5 9.14995798e+00 3.99577474e+00 -4.59477807e+00 | 9.14995798e+00 3.99577474e+00 -4.59477807e+00 6 5.42156987e+00 -1.24309129e+00 2.05296635e+00 | 5.42156987e+00 -1.24309129e+00 2.05296635e+00 7 -8.74938876e+00 1.82939407e+00 5.69854746e+00 | -8.74938876e+00 1.82939407e+00 5.69854746e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTT (Configuration in file "config-V-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)) = 2917.81750591 2^p V(r_1,...,r_N) = 2917.81750591 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 -4.17337089e+02 -7.26817309e+02 -2.41745402e+02 | -4.17337089e+02 -7.26817309e+02 -2.41745402e+02 1 3.57709187e+02 4.05791975e+02 -5.47378638e+02 | 3.57709187e+02 4.05791975e+02 -5.47378638e+02 2 4.37288128e+02 -1.69250145e+02 3.93851669e+02 | 4.37288128e+02 -1.69250145e+02 3.93851669e+02 3 -3.77660226e+02 4.90275479e+02 3.95272371e+02 | -3.77660226e+02 4.90275479e+02 3.95272371e+02 4 -4.17337089e+02 -7.26817309e+02 -2.41745402e+02 | -4.17337089e+02 -7.26817309e+02 -2.41745402e+02 5 3.57709187e+02 4.05791975e+02 -5.47378638e+02 | 3.57709187e+02 4.05791975e+02 -5.47378638e+02 6 4.37288128e+02 -1.69250145e+02 3.93851669e+02 | 4.37288128e+02 -1.69250145e+02 3.93851669e+02 7 -3.77660226e+02 4.90275479e+02 3.95272371e+02 | -3.77660226e+02 4.90275479e+02 3.95272371e+02 8 -4.17337089e+02 -7.26817309e+02 -2.41745402e+02 | -4.17337089e+02 -7.26817309e+02 -2.41745402e+02 9 3.57709187e+02 4.05791975e+02 -5.47378638e+02 | 3.57709187e+02 4.05791975e+02 -5.47378638e+02 10 4.37288128e+02 -1.69250145e+02 3.93851669e+02 | 4.37288128e+02 -1.69250145e+02 3.93851669e+02 11 -3.77660226e+02 4.90275479e+02 3.95272371e+02 | -3.77660226e+02 4.90275479e+02 3.95272371e+02 12 -4.17337089e+02 -7.26817309e+02 -2.41745402e+02 | -4.17337089e+02 -7.26817309e+02 -2.41745402e+02 13 3.57709187e+02 4.05791975e+02 -5.47378638e+02 | 3.57709187e+02 4.05791975e+02 -5.47378638e+02 14 4.37288128e+02 -1.69250145e+02 3.93851669e+02 | 4.37288128e+02 -1.69250145e+02 3.93851669e+02 15 -3.77660226e+02 4.90275479e+02 3.95272371e+02 | -3.77660226e+02 4.90275479e+02 3.95272371e+02 16 -4.17337089e+02 -7.26817309e+02 -2.41745402e+02 | -4.17337089e+02 -7.26817309e+02 -2.41745402e+02 17 3.57709187e+02 4.05791975e+02 -5.47378638e+02 | 3.57709187e+02 4.05791975e+02 -5.47378638e+02 18 4.37288128e+02 -1.69250145e+02 3.93851669e+02 | 4.37288128e+02 -1.69250145e+02 3.93851669e+02 19 -3.77660226e+02 4.90275479e+02 3.95272371e+02 | -3.77660226e+02 4.90275479e+02 3.95272371e+02 20 -4.17337089e+02 -7.26817309e+02 -2.41745402e+02 | -4.17337089e+02 -7.26817309e+02 -2.41745402e+02 21 3.57709187e+02 4.05791975e+02 -5.47378638e+02 | 3.57709187e+02 4.05791975e+02 -5.47378638e+02 22 4.37288128e+02 -1.69250145e+02 3.93851669e+02 | 4.37288128e+02 -1.69250145e+02 3.93851669e+02 23 -3.77660226e+02 4.90275479e+02 3.95272371e+02 | -3.77660226e+02 4.90275479e+02 3.95272371e+02 24 -4.17337089e+02 -7.26817309e+02 -2.41745402e+02 | -4.17337089e+02 -7.26817309e+02 -2.41745402e+02 25 3.57709187e+02 4.05791975e+02 -5.47378638e+02 | 3.57709187e+02 4.05791975e+02 -5.47378638e+02 26 4.37288128e+02 -1.69250145e+02 3.93851669e+02 | 4.37288128e+02 -1.69250145e+02 3.93851669e+02 27 -3.77660226e+02 4.90275479e+02 3.95272371e+02 | -3.77660226e+02 4.90275479e+02 3.95272371e+02 28 -4.17337089e+02 -7.26817309e+02 -2.41745402e+02 | -4.17337089e+02 -7.26817309e+02 -2.41745402e+02 29 3.57709187e+02 4.05791975e+02 -5.47378638e+02 | 3.57709187e+02 4.05791975e+02 -5.47378638e+02 30 4.37288128e+02 -1.69250145e+02 3.93851669e+02 | 4.37288128e+02 -1.69250145e+02 3.93851669e+02 31 -3.77660226e+02 4.90275479e+02 3.95272371e+02 | -3.77660226e+02 4.90275479e+02 3.95272371e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTF (Configuration in file "config-V-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)) = 57.0873680358 2^p V(r_1,...,r_N) = 57.0873680358 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 3.23434017e+00 6.66795953e+01 -7.02510283e+01 | 3.23434017e+00 6.66795953e+01 -7.02510283e+01 1 5.79182791e+00 -8.04073502e+00 -1.67671916e+01 | 5.79182791e+00 -8.04073502e+00 -1.67671916e+01 2 -3.76859336e+00 1.18656005e+01 1.86536038e+01 | -3.76859336e+00 1.18656005e+01 1.86536038e+01 3 -5.25757472e+00 -7.05044608e+01 6.83646160e+01 | -5.25757472e+00 -7.05044608e+01 6.83646160e+01 4 3.23434017e+00 6.66795953e+01 -7.02510283e+01 | 3.23434017e+00 6.66795953e+01 -7.02510283e+01 5 5.79182791e+00 -8.04073502e+00 -1.67671916e+01 | 5.79182791e+00 -8.04073502e+00 -1.67671916e+01 6 -3.76859336e+00 1.18656005e+01 1.86536038e+01 | -3.76859336e+00 1.18656005e+01 1.86536038e+01 7 -5.25757472e+00 -7.05044608e+01 6.83646160e+01 | -5.25757472e+00 -7.05044608e+01 6.83646160e+01 8 3.23434017e+00 6.66795953e+01 -7.02510283e+01 | 3.23434017e+00 6.66795953e+01 -7.02510283e+01 9 5.79182791e+00 -8.04073502e+00 -1.67671916e+01 | 5.79182791e+00 -8.04073502e+00 -1.67671916e+01 10 -3.76859336e+00 1.18656005e+01 1.86536038e+01 | -3.76859336e+00 1.18656005e+01 1.86536038e+01 11 -5.25757472e+00 -7.05044608e+01 6.83646160e+01 | -5.25757472e+00 -7.05044608e+01 6.83646160e+01 12 3.23434017e+00 6.66795953e+01 -7.02510283e+01 | 3.23434017e+00 6.66795953e+01 -7.02510283e+01 13 5.79182791e+00 -8.04073502e+00 -1.67671916e+01 | 5.79182791e+00 -8.04073502e+00 -1.67671916e+01 14 -3.76859336e+00 1.18656005e+01 1.86536038e+01 | -3.76859336e+00 1.18656005e+01 1.86536038e+01 15 -5.25757472e+00 -7.05044608e+01 6.83646160e+01 | -5.25757472e+00 -7.05044608e+01 6.83646160e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFT (Configuration in file "config-V-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -13.1823549884 2^p V(r_1,...,r_N) = -13.1823549884 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 -3.82671440e+00 -1.26197576e+01 4.12540232e+00 | -3.82671440e+00 -1.26197576e+01 4.12540232e+00 1 1.28933906e+01 1.17010263e+01 -7.03304130e+00 | 1.28933906e+01 1.17010263e+01 -7.03304130e+00 2 1.95358730e+00 -1.07091305e+01 -2.89819846e+00 | 1.95358730e+00 -1.07091305e+01 -2.89819846e+00 3 -1.10202635e+01 1.16278618e+01 5.80583744e+00 | -1.10202635e+01 1.16278618e+01 5.80583744e+00 4 -3.82671440e+00 -1.26197576e+01 4.12540232e+00 | -3.82671440e+00 -1.26197576e+01 4.12540232e+00 5 1.28933906e+01 1.17010263e+01 -7.03304130e+00 | 1.28933906e+01 1.17010263e+01 -7.03304130e+00 6 1.95358730e+00 -1.07091305e+01 -2.89819846e+00 | 1.95358730e+00 -1.07091305e+01 -2.89819846e+00 7 -1.10202635e+01 1.16278618e+01 5.80583744e+00 | -1.10202635e+01 1.16278618e+01 5.80583744e+00 8 -3.82671440e+00 -1.26197576e+01 4.12540232e+00 | -3.82671440e+00 -1.26197576e+01 4.12540232e+00 9 1.28933906e+01 1.17010263e+01 -7.03304130e+00 | 1.28933906e+01 1.17010263e+01 -7.03304130e+00 10 1.95358730e+00 -1.07091305e+01 -2.89819846e+00 | 1.95358730e+00 -1.07091305e+01 -2.89819846e+00 11 -1.10202635e+01 1.16278618e+01 5.80583744e+00 | -1.10202635e+01 1.16278618e+01 5.80583744e+00 12 -3.82671440e+00 -1.26197576e+01 4.12540232e+00 | -3.82671440e+00 -1.26197576e+01 4.12540232e+00 13 1.28933906e+01 1.17010263e+01 -7.03304130e+00 | 1.28933906e+01 1.17010263e+01 -7.03304130e+00 14 1.95358730e+00 -1.07091305e+01 -2.89819846e+00 | 1.95358730e+00 -1.07091305e+01 -2.89819846e+00 15 -1.10202635e+01 1.16278618e+01 5.80583744e+00 | -1.10202635e+01 1.16278618e+01 5.80583744e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFF (Configuration in file "config-V-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)) = -17.3872695637 2^p V(r_1,...,r_N) = -17.3872695637 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 7.66035949e-01 -7.24458852e+00 -3.69112228e+00 | 7.66035949e-01 -7.24458852e+00 -3.69112228e+00 1 -2.04314497e+00 6.82683166e+00 -8.55257486e+00 | -2.04314497e+00 6.82683166e+00 -8.55257486e+00 2 -1.09199116e+00 -6.61517845e+00 7.02086308e+00 | -1.09199116e+00 -6.61517845e+00 7.02086308e+00 3 2.36910019e+00 7.03293531e+00 5.22283405e+00 | 2.36910019e+00 7.03293531e+00 5.22283405e+00 4 7.66035949e-01 -7.24458852e+00 -3.69112228e+00 | 7.66035949e-01 -7.24458852e+00 -3.69112228e+00 5 -2.04314497e+00 6.82683166e+00 -8.55257486e+00 | -2.04314497e+00 6.82683166e+00 -8.55257486e+00 6 -1.09199116e+00 -6.61517845e+00 7.02086308e+00 | -1.09199116e+00 -6.61517845e+00 7.02086308e+00 7 2.36910019e+00 7.03293531e+00 5.22283405e+00 | 2.36910019e+00 7.03293531e+00 5.22283405e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTT (Configuration in file "config-V-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)) = -23.8456302562 2^p V(r_1,...,r_N) = -23.8456302562 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 -1.02863054e+01 6.89406895e+00 -4.11275066e+00 | -1.02863054e+01 6.89406895e+00 -4.11275066e+00 1 1.13106832e+01 -8.66116051e+00 -4.65843636e+00 | 1.13106832e+01 -8.66116051e+00 -4.65843636e+00 2 8.11718544e+00 7.25206916e+00 3.32633629e+00 | 8.11718544e+00 7.25206916e+00 3.32633629e+00 3 -9.14156323e+00 -5.48497760e+00 5.44485074e+00 | -9.14156323e+00 -5.48497760e+00 5.44485074e+00 4 -1.02863054e+01 6.89406895e+00 -4.11275066e+00 | -1.02863054e+01 6.89406895e+00 -4.11275066e+00 5 1.13106832e+01 -8.66116051e+00 -4.65843636e+00 | 1.13106832e+01 -8.66116051e+00 -4.65843636e+00 6 8.11718544e+00 7.25206916e+00 3.32633629e+00 | 8.11718544e+00 7.25206916e+00 3.32633629e+00 7 -9.14156323e+00 -5.48497760e+00 5.44485074e+00 | -9.14156323e+00 -5.48497760e+00 5.44485074e+00 8 -1.02863054e+01 6.89406895e+00 -4.11275066e+00 | -1.02863054e+01 6.89406895e+00 -4.11275066e+00 9 1.13106832e+01 -8.66116051e+00 -4.65843636e+00 | 1.13106832e+01 -8.66116051e+00 -4.65843636e+00 10 8.11718544e+00 7.25206916e+00 3.32633629e+00 | 8.11718544e+00 7.25206916e+00 3.32633629e+00 11 -9.14156323e+00 -5.48497760e+00 5.44485074e+00 | -9.14156323e+00 -5.48497760e+00 5.44485074e+00 12 -1.02863054e+01 6.89406895e+00 -4.11275066e+00 | -1.02863054e+01 6.89406895e+00 -4.11275066e+00 13 1.13106832e+01 -8.66116051e+00 -4.65843636e+00 | 1.13106832e+01 -8.66116051e+00 -4.65843636e+00 14 8.11718544e+00 7.25206916e+00 3.32633629e+00 | 8.11718544e+00 7.25206916e+00 3.32633629e+00 15 -9.14156323e+00 -5.48497760e+00 5.44485074e+00 | -9.14156323e+00 -5.48497760e+00 5.44485074e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTF (Configuration in file "config-V-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)) = -14.5447497414 2^p V(r_1,...,r_N) = -14.5447497414 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 -2.27092125e+00 2.04382533e+00 -5.52422524e+00 | -2.27092125e+00 2.04382533e+00 -5.52422524e+00 1 4.86222489e+00 -5.47386316e+00 -1.11417675e+01 | 4.86222489e+00 -5.47386316e+00 -1.11417675e+01 2 3.85927981e+00 6.28090881e+00 1.05591074e+01 | 3.85927981e+00 6.28090881e+00 1.05591074e+01 3 -6.45058345e+00 -2.85087098e+00 6.10688526e+00 | -6.45058345e+00 -2.85087098e+00 6.10688526e+00 4 -2.27092125e+00 2.04382533e+00 -5.52422524e+00 | -2.27092125e+00 2.04382533e+00 -5.52422524e+00 5 4.86222489e+00 -5.47386316e+00 -1.11417675e+01 | 4.86222489e+00 -5.47386316e+00 -1.11417675e+01 6 3.85927981e+00 6.28090881e+00 1.05591074e+01 | 3.85927981e+00 6.28090881e+00 1.05591074e+01 7 -6.45058345e+00 -2.85087098e+00 6.10688526e+00 | -6.45058345e+00 -2.85087098e+00 6.10688526e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FFT (Configuration in file "config-V-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)) = -10.1678314184 2^p V(r_1,...,r_N) = -10.1678314184 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 -5.92791659e+00 -6.26373864e+00 -6.66076988e-01 | -5.92791659e+00 -6.26373864e+00 -6.66076988e-01 1 8.64612283e+00 9.91273009e+00 -5.68827824e+00 | 8.64612283e+00 9.91273009e+00 -5.68827824e+00 2 8.24292221e+00 -1.31925759e+01 3.61952199e+00 | 8.24292221e+00 -1.31925759e+01 3.61952199e+00 3 -1.09611285e+01 9.54358448e+00 2.73483324e+00 | -1.09611285e+01 9.54358448e+00 2.73483324e+00 4 -5.92791659e+00 -6.26373864e+00 -6.66076988e-01 | -5.92791659e+00 -6.26373864e+00 -6.66076988e-01 5 8.64612283e+00 9.91273009e+00 -5.68827824e+00 | 8.64612283e+00 9.91273009e+00 -5.68827824e+00 6 8.24292221e+00 -1.31925759e+01 3.61952199e+00 | 8.24292221e+00 -1.31925759e+01 3.61952199e+00 7 -1.09611285e+01 9.54358448e+00 2.73483324e+00 | -1.09611285e+01 9.54358448e+00 2.73483324e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe V, PBC = TTT (Configuration in file "config-FeV-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)) = 8038.78695444 2^p V(r_1,...,r_N) = 8038.78695444 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 -3.70700017e+03 -1.13491072e+03 1.10598579e+02 | -3.70700017e+03 -1.13491072e+03 1.10598579e+02 1 3.34455479e+03 1.00734780e+03 -9.41419882e+02 | 3.34455479e+03 1.00734780e+03 -9.41419882e+02 2 4.65354624e+02 -4.14189288e+02 3.45316310e+02 | 4.65354624e+02 -4.14189288e+02 3.45316310e+02 3 -1.02909246e+02 5.41752210e+02 4.85504992e+02 | -1.02909246e+02 5.41752210e+02 4.85504992e+02 4 -3.70700017e+03 -1.13491072e+03 1.10598579e+02 | -3.70700017e+03 -1.13491072e+03 1.10598579e+02 5 3.34455479e+03 1.00734780e+03 -9.41419882e+02 | 3.34455479e+03 1.00734780e+03 -9.41419882e+02 6 4.65354624e+02 -4.14189288e+02 3.45316310e+02 | 4.65354624e+02 -4.14189288e+02 3.45316310e+02 7 -1.02909246e+02 5.41752210e+02 4.85504992e+02 | -1.02909246e+02 5.41752210e+02 4.85504992e+02 8 -3.70700017e+03 -1.13491072e+03 1.10598579e+02 | -3.70700017e+03 -1.13491072e+03 1.10598579e+02 9 3.34455479e+03 1.00734780e+03 -9.41419882e+02 | 3.34455479e+03 1.00734780e+03 -9.41419882e+02 10 4.65354624e+02 -4.14189288e+02 3.45316310e+02 | 4.65354624e+02 -4.14189288e+02 3.45316310e+02 11 -1.02909246e+02 5.41752210e+02 4.85504992e+02 | -1.02909246e+02 5.41752210e+02 4.85504992e+02 12 -3.70700017e+03 -1.13491072e+03 1.10598579e+02 | -3.70700017e+03 -1.13491072e+03 1.10598579e+02 13 3.34455479e+03 1.00734780e+03 -9.41419882e+02 | 3.34455479e+03 1.00734780e+03 -9.41419882e+02 14 4.65354624e+02 -4.14189288e+02 3.45316310e+02 | 4.65354624e+02 -4.14189288e+02 3.45316310e+02 15 -1.02909246e+02 5.41752210e+02 4.85504992e+02 | -1.02909246e+02 5.41752210e+02 4.85504992e+02 16 -3.70700017e+03 -1.13491072e+03 1.10598579e+02 | -3.70700017e+03 -1.13491072e+03 1.10598579e+02 17 3.34455479e+03 1.00734780e+03 -9.41419882e+02 | 3.34455479e+03 1.00734780e+03 -9.41419882e+02 18 4.65354624e+02 -4.14189288e+02 3.45316310e+02 | 4.65354624e+02 -4.14189288e+02 3.45316310e+02 19 -1.02909246e+02 5.41752210e+02 4.85504992e+02 | -1.02909246e+02 5.41752210e+02 4.85504992e+02 20 -3.70700017e+03 -1.13491072e+03 1.10598579e+02 | -3.70700017e+03 -1.13491072e+03 1.10598579e+02 21 3.34455479e+03 1.00734780e+03 -9.41419882e+02 | 3.34455479e+03 1.00734780e+03 -9.41419882e+02 22 4.65354624e+02 -4.14189288e+02 3.45316310e+02 | 4.65354624e+02 -4.14189288e+02 3.45316310e+02 23 -1.02909246e+02 5.41752210e+02 4.85504992e+02 | -1.02909246e+02 5.41752210e+02 4.85504992e+02 24 -3.70700017e+03 -1.13491072e+03 1.10598579e+02 | -3.70700017e+03 -1.13491072e+03 1.10598579e+02 25 3.34455479e+03 1.00734780e+03 -9.41419882e+02 | 3.34455479e+03 1.00734780e+03 -9.41419882e+02 26 4.65354624e+02 -4.14189288e+02 3.45316310e+02 | 4.65354624e+02 -4.14189288e+02 3.45316310e+02 27 -1.02909246e+02 5.41752210e+02 4.85504992e+02 | -1.02909246e+02 5.41752210e+02 4.85504992e+02 28 -3.70700017e+03 -1.13491072e+03 1.10598579e+02 | -3.70700017e+03 -1.13491072e+03 1.10598579e+02 29 3.34455479e+03 1.00734780e+03 -9.41419882e+02 | 3.34455479e+03 1.00734780e+03 -9.41419882e+02 30 4.65354624e+02 -4.14189288e+02 3.45316310e+02 | 4.65354624e+02 -4.14189288e+02 3.45316310e+02 31 -1.02909246e+02 5.41752210e+02 4.85504992e+02 | -1.02909246e+02 5.41752210e+02 4.85504992e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe V, PBC = TTF (Configuration in file "config-FeV-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)) = 42.6051061241 2^p V(r_1,...,r_N) = 42.6051061241 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 4.21728767e+01 -1.42588877e+01 -5.15705978e+01 | 4.21728767e+01 -1.42588877e+01 -5.15705978e+01 1 -1.50147997e+01 1.97897103e+01 -2.33085142e+01 | -1.50147997e+01 1.97897103e+01 -2.33085142e+01 2 -3.10009908e+01 -8.32437254e+00 5.56201447e+01 | -3.10009908e+01 -8.32437254e+00 5.56201447e+01 3 3.84291372e+00 2.79354992e+00 1.92589673e+01 | 3.84291372e+00 2.79354992e+00 1.92589673e+01 4 4.21728767e+01 -1.42588877e+01 -5.15705978e+01 | 4.21728767e+01 -1.42588877e+01 -5.15705978e+01 5 -1.50147997e+01 1.97897103e+01 -2.33085142e+01 | -1.50147997e+01 1.97897103e+01 -2.33085142e+01 6 -3.10009908e+01 -8.32437254e+00 5.56201447e+01 | -3.10009908e+01 -8.32437254e+00 5.56201447e+01 7 3.84291372e+00 2.79354992e+00 1.92589673e+01 | 3.84291372e+00 2.79354992e+00 1.92589673e+01 8 4.21728767e+01 -1.42588877e+01 -5.15705978e+01 | 4.21728767e+01 -1.42588877e+01 -5.15705978e+01 9 -1.50147997e+01 1.97897103e+01 -2.33085142e+01 | -1.50147997e+01 1.97897103e+01 -2.33085142e+01 10 -3.10009908e+01 -8.32437254e+00 5.56201447e+01 | -3.10009908e+01 -8.32437254e+00 5.56201447e+01 11 3.84291372e+00 2.79354992e+00 1.92589673e+01 | 3.84291372e+00 2.79354992e+00 1.92589673e+01 12 4.21728767e+01 -1.42588877e+01 -5.15705978e+01 | 4.21728767e+01 -1.42588877e+01 -5.15705978e+01 13 -1.50147997e+01 1.97897103e+01 -2.33085142e+01 | -1.50147997e+01 1.97897103e+01 -2.33085142e+01 14 -3.10009908e+01 -8.32437254e+00 5.56201447e+01 | -3.10009908e+01 -8.32437254e+00 5.56201447e+01 15 3.84291372e+00 2.79354992e+00 1.92589673e+01 | 3.84291372e+00 2.79354992e+00 1.92589673e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe V, PBC = TFT (Configuration in file "config-FeV-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)) = 80.2584037393 2^p V(r_1,...,r_N) = 80.2584037393 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 -2.85987369e+01 -5.52516835e+01 -4.04386925e+01 | -2.85987369e+01 -5.52516835e+01 -4.04386925e+01 1 3.61398346e+01 4.01026122e+01 -2.49186850e+01 | 3.61398346e+01 4.01026122e+01 -2.49186850e+01 2 3.23950644e+01 -4.91608943e+01 1.90548802e+01 | 3.23950644e+01 -4.91608943e+01 1.90548802e+01 3 -3.99361620e+01 6.43099656e+01 4.63024974e+01 | -3.99361620e+01 6.43099656e+01 4.63024974e+01 4 -2.85987369e+01 -5.52516835e+01 -4.04386925e+01 | -2.85987369e+01 -5.52516835e+01 -4.04386925e+01 5 3.61398346e+01 4.01026122e+01 -2.49186850e+01 | 3.61398346e+01 4.01026122e+01 -2.49186850e+01 6 3.23950644e+01 -4.91608943e+01 1.90548802e+01 | 3.23950644e+01 -4.91608943e+01 1.90548802e+01 7 -3.99361620e+01 6.43099656e+01 4.63024974e+01 | -3.99361620e+01 6.43099656e+01 4.63024974e+01 8 -2.85987369e+01 -5.52516835e+01 -4.04386925e+01 | -2.85987369e+01 -5.52516835e+01 -4.04386925e+01 9 3.61398346e+01 4.01026122e+01 -2.49186850e+01 | 3.61398346e+01 4.01026122e+01 -2.49186850e+01 10 3.23950644e+01 -4.91608943e+01 1.90548802e+01 | 3.23950644e+01 -4.91608943e+01 1.90548802e+01 11 -3.99361620e+01 6.43099656e+01 4.63024974e+01 | -3.99361620e+01 6.43099656e+01 4.63024974e+01 12 -2.85987369e+01 -5.52516835e+01 -4.04386925e+01 | -2.85987369e+01 -5.52516835e+01 -4.04386925e+01 13 3.61398346e+01 4.01026122e+01 -2.49186850e+01 | 3.61398346e+01 4.01026122e+01 -2.49186850e+01 14 3.23950644e+01 -4.91608943e+01 1.90548802e+01 | 3.23950644e+01 -4.91608943e+01 1.90548802e+01 15 -3.99361620e+01 6.43099656e+01 4.63024974e+01 | -3.99361620e+01 6.43099656e+01 4.63024974e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe V, PBC = TFF (Configuration in file "config-FeV-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)) = -17.950977222 2^p V(r_1,...,r_N) = -17.950977222 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 1.79322674e+00 -7.17631844e+00 -3.56866724e+00 | 1.79322674e+00 -7.17631844e+00 -3.56866724e+00 1 -1.01776288e+01 4.68338897e+00 -1.27787411e+01 | -1.01776288e+01 4.68338897e+00 -1.27787411e+01 2 -4.07174119e-01 -1.19561180e+00 1.46214159e+00 | -4.07174119e-01 -1.19561180e+00 1.46214159e+00 3 8.79157617e+00 3.68854127e+00 1.48852667e+01 | 8.79157617e+00 3.68854127e+00 1.48852667e+01 4 1.79322674e+00 -7.17631844e+00 -3.56866724e+00 | 1.79322674e+00 -7.17631844e+00 -3.56866724e+00 5 -1.01776288e+01 4.68338897e+00 -1.27787411e+01 | -1.01776288e+01 4.68338897e+00 -1.27787411e+01 6 -4.07174119e-01 -1.19561180e+00 1.46214159e+00 | -4.07174119e-01 -1.19561180e+00 1.46214159e+00 7 8.79157617e+00 3.68854127e+00 1.48852667e+01 | 8.79157617e+00 3.68854127e+00 1.48852667e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe V, PBC = FTT (Configuration in file "config-FeV-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16.0804540103 2^p V(r_1,...,r_N) = 16.0804540103 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 -8.51772360e+00 -4.52628486e+00 -3.72599396e+00 | -8.51772360e+00 -4.52628486e+00 -3.72599396e+00 1 3.87189881e+01 1.47199432e+01 5.16009258e+01 | 3.87189881e+01 1.47199432e+01 5.16009258e+01 2 1.44959955e+01 -1.48814309e+01 -2.54864679e+01 | 1.44959955e+01 -1.48814309e+01 -2.54864679e+01 3 -4.46972599e+01 4.68777253e+00 -2.23884639e+01 | -4.46972599e+01 4.68777253e+00 -2.23884639e+01 4 -8.51772360e+00 -4.52628486e+00 -3.72599396e+00 | -8.51772360e+00 -4.52628486e+00 -3.72599396e+00 5 3.87189881e+01 1.47199432e+01 5.16009258e+01 | 3.87189881e+01 1.47199432e+01 5.16009258e+01 6 1.44959955e+01 -1.48814309e+01 -2.54864679e+01 | 1.44959955e+01 -1.48814309e+01 -2.54864679e+01 7 -4.46972599e+01 4.68777253e+00 -2.23884639e+01 | -4.46972599e+01 4.68777253e+00 -2.23884639e+01 8 -8.51772360e+00 -4.52628486e+00 -3.72599396e+00 | -8.51772360e+00 -4.52628486e+00 -3.72599396e+00 9 3.87189881e+01 1.47199432e+01 5.16009258e+01 | 3.87189881e+01 1.47199432e+01 5.16009258e+01 10 1.44959955e+01 -1.48814309e+01 -2.54864679e+01 | 1.44959955e+01 -1.48814309e+01 -2.54864679e+01 11 -4.46972599e+01 4.68777253e+00 -2.23884639e+01 | -4.46972599e+01 4.68777253e+00 -2.23884639e+01 12 -8.51772360e+00 -4.52628486e+00 -3.72599396e+00 | -8.51772360e+00 -4.52628486e+00 -3.72599396e+00 13 3.87189881e+01 1.47199432e+01 5.16009258e+01 | 3.87189881e+01 1.47199432e+01 5.16009258e+01 14 1.44959955e+01 -1.48814309e+01 -2.54864679e+01 | 1.44959955e+01 -1.48814309e+01 -2.54864679e+01 15 -4.46972599e+01 4.68777253e+00 -2.23884639e+01 | -4.46972599e+01 4.68777253e+00 -2.23884639e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe V, PBC = FTF (Configuration in file "config-FeV-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)) = -18.4727171548 2^p V(r_1,...,r_N) = -18.4727171548 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 -4.17959264e+00 -2.86368180e+00 -4.82547817e+00 | -4.17959264e+00 -2.86368180e+00 -4.82547817e+00 1 4.85237695e+00 5.25190208e+00 -1.11293335e+01 | 4.85237695e+00 5.25190208e+00 -1.11293335e+01 2 8.63017175e+00 -9.05646085e+00 8.79700016e+00 | 8.63017175e+00 -9.05646085e+00 8.79700016e+00 3 -9.30295605e+00 6.66824057e+00 7.15781154e+00 | -9.30295605e+00 6.66824057e+00 7.15781154e+00 4 -4.17959264e+00 -2.86368180e+00 -4.82547817e+00 | -4.17959264e+00 -2.86368180e+00 -4.82547817e+00 5 4.85237695e+00 5.25190208e+00 -1.11293335e+01 | 4.85237695e+00 5.25190208e+00 -1.11293335e+01 6 8.63017175e+00 -9.05646085e+00 8.79700016e+00 | 8.63017175e+00 -9.05646085e+00 8.79700016e+00 7 -9.30295605e+00 6.66824057e+00 7.15781154e+00 | -9.30295605e+00 6.66824057e+00 7.15781154e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe V, PBC = FFT (Configuration in file "config-FeV-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)) = -15.6123238442 2^p V(r_1,...,r_N) = -15.6123238442 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 -5.00287166e+00 -8.45883434e+00 -6.03265243e+00 | -5.00287166e+00 -8.45883434e+00 -6.03265243e+00 1 6.65395498e+00 4.21598008e+00 -5.41107545e+00 | 6.65395498e+00 4.21598008e+00 -5.41107545e+00 2 8.76340971e+00 -9.23833559e+00 3.31807872e+00 | 8.76340971e+00 -9.23833559e+00 3.31807872e+00 3 -1.04144930e+01 1.34811899e+01 8.12564916e+00 | -1.04144930e+01 1.34811899e+01 8.12564916e+00 4 -5.00287166e+00 -8.45883434e+00 -6.03265243e+00 | -5.00287166e+00 -8.45883434e+00 -6.03265243e+00 5 6.65395498e+00 4.21598008e+00 -5.41107545e+00 | 6.65395498e+00 4.21598008e+00 -5.41107545e+00 6 8.76340971e+00 -9.23833559e+00 3.31807872e+00 | 8.76340971e+00 -9.23833559e+00 3.31807872e+00 7 -1.04144930e+01 1.34811899e+01 8.12564916e+00 | -1.04144930e+01 1.34811899e+01 8.12564916e+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.