Model Extended KIM ID = === Verification check vc-periodicity-support start (2018-05-10 18:05:46) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Ackland_Mendelev_FeP__MO_884343146310_004 Supported species : Fe P 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 = P, PBC = TTT (Configuration in file "config-P-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)) = 2070.64532906 2^p V(r_1,...,r_N) = 2070.64532906 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 -1.65294385e+02 -2.96574726e+02 -9.37542955e+01 | -1.65294385e+02 -2.96574726e+02 -9.37542955e+01 1 1.41911744e+02 1.63377046e+02 -2.16379681e+02 | 1.41911744e+02 1.63377046e+02 -2.16379681e+02 2 1.70077366e+02 -6.46132245e+01 1.52772958e+02 | 1.70077366e+02 -6.46132245e+01 1.52772958e+02 3 -1.46694725e+02 1.97810905e+02 1.57361019e+02 | -1.46694725e+02 1.97810905e+02 1.57361019e+02 4 -1.65294385e+02 -2.96574726e+02 -9.37542955e+01 | -1.65294385e+02 -2.96574726e+02 -9.37542955e+01 5 1.41911744e+02 1.63377046e+02 -2.16379681e+02 | 1.41911744e+02 1.63377046e+02 -2.16379681e+02 6 1.70077366e+02 -6.46132245e+01 1.52772958e+02 | 1.70077366e+02 -6.46132245e+01 1.52772958e+02 7 -1.46694725e+02 1.97810905e+02 1.57361019e+02 | -1.46694725e+02 1.97810905e+02 1.57361019e+02 8 -1.65294385e+02 -2.96574726e+02 -9.37542955e+01 | -1.65294385e+02 -2.96574726e+02 -9.37542955e+01 9 1.41911744e+02 1.63377046e+02 -2.16379681e+02 | 1.41911744e+02 1.63377046e+02 -2.16379681e+02 10 1.70077366e+02 -6.46132245e+01 1.52772958e+02 | 1.70077366e+02 -6.46132245e+01 1.52772958e+02 11 -1.46694725e+02 1.97810905e+02 1.57361019e+02 | -1.46694725e+02 1.97810905e+02 1.57361019e+02 12 -1.65294385e+02 -2.96574726e+02 -9.37542955e+01 | -1.65294385e+02 -2.96574726e+02 -9.37542955e+01 13 1.41911744e+02 1.63377046e+02 -2.16379681e+02 | 1.41911744e+02 1.63377046e+02 -2.16379681e+02 14 1.70077366e+02 -6.46132245e+01 1.52772958e+02 | 1.70077366e+02 -6.46132245e+01 1.52772958e+02 15 -1.46694725e+02 1.97810905e+02 1.57361019e+02 | -1.46694725e+02 1.97810905e+02 1.57361019e+02 16 -1.65294385e+02 -2.96574726e+02 -9.37542955e+01 | -1.65294385e+02 -2.96574726e+02 -9.37542955e+01 17 1.41911744e+02 1.63377046e+02 -2.16379681e+02 | 1.41911744e+02 1.63377046e+02 -2.16379681e+02 18 1.70077366e+02 -6.46132245e+01 1.52772958e+02 | 1.70077366e+02 -6.46132245e+01 1.52772958e+02 19 -1.46694725e+02 1.97810905e+02 1.57361019e+02 | -1.46694725e+02 1.97810905e+02 1.57361019e+02 20 -1.65294385e+02 -2.96574726e+02 -9.37542955e+01 | -1.65294385e+02 -2.96574726e+02 -9.37542955e+01 21 1.41911744e+02 1.63377046e+02 -2.16379681e+02 | 1.41911744e+02 1.63377046e+02 -2.16379681e+02 22 1.70077366e+02 -6.46132245e+01 1.52772958e+02 | 1.70077366e+02 -6.46132245e+01 1.52772958e+02 23 -1.46694725e+02 1.97810905e+02 1.57361019e+02 | -1.46694725e+02 1.97810905e+02 1.57361019e+02 24 -1.65294385e+02 -2.96574726e+02 -9.37542955e+01 | -1.65294385e+02 -2.96574726e+02 -9.37542955e+01 25 1.41911744e+02 1.63377046e+02 -2.16379681e+02 | 1.41911744e+02 1.63377046e+02 -2.16379681e+02 26 1.70077366e+02 -6.46132245e+01 1.52772958e+02 | 1.70077366e+02 -6.46132245e+01 1.52772958e+02 27 -1.46694725e+02 1.97810905e+02 1.57361019e+02 | -1.46694725e+02 1.97810905e+02 1.57361019e+02 28 -1.65294385e+02 -2.96574726e+02 -9.37542955e+01 | -1.65294385e+02 -2.96574726e+02 -9.37542955e+01 29 1.41911744e+02 1.63377046e+02 -2.16379681e+02 | 1.41911744e+02 1.63377046e+02 -2.16379681e+02 30 1.70077366e+02 -6.46132245e+01 1.52772958e+02 | 1.70077366e+02 -6.46132245e+01 1.52772958e+02 31 -1.46694725e+02 1.97810905e+02 1.57361019e+02 | -1.46694725e+02 1.97810905e+02 1.57361019e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = TTF (Configuration in file "config-P-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)) = 298.435876377 2^p V(r_1,...,r_N) = 298.435876377 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.21728427e-02 4.16808536e+01 -5.37874869e+01 | 9.21728427e-02 4.16808536e+01 -5.37874869e+01 1 6.54978967e+00 -8.19729180e+00 -3.32282967e+01 | 6.54978967e+00 -8.19729180e+00 -3.32282967e+01 2 -5.02554060e+00 1.23430229e+01 3.41436226e+01 | -5.02554060e+00 1.23430229e+01 3.41436226e+01 3 -1.61642191e+00 -4.58265847e+01 5.28721610e+01 | -1.61642191e+00 -4.58265847e+01 5.28721610e+01 4 9.21728427e-02 4.16808536e+01 -5.37874869e+01 | 9.21728427e-02 4.16808536e+01 -5.37874869e+01 5 6.54978967e+00 -8.19729180e+00 -3.32282967e+01 | 6.54978967e+00 -8.19729180e+00 -3.32282967e+01 6 -5.02554060e+00 1.23430229e+01 3.41436226e+01 | -5.02554060e+00 1.23430229e+01 3.41436226e+01 7 -1.61642191e+00 -4.58265847e+01 5.28721610e+01 | -1.61642191e+00 -4.58265847e+01 5.28721610e+01 8 9.21728427e-02 4.16808536e+01 -5.37874869e+01 | 9.21728427e-02 4.16808536e+01 -5.37874869e+01 9 6.54978967e+00 -8.19729180e+00 -3.32282967e+01 | 6.54978967e+00 -8.19729180e+00 -3.32282967e+01 10 -5.02554060e+00 1.23430229e+01 3.41436226e+01 | -5.02554060e+00 1.23430229e+01 3.41436226e+01 11 -1.61642191e+00 -4.58265847e+01 5.28721610e+01 | -1.61642191e+00 -4.58265847e+01 5.28721610e+01 12 9.21728427e-02 4.16808536e+01 -5.37874869e+01 | 9.21728427e-02 4.16808536e+01 -5.37874869e+01 13 6.54978967e+00 -8.19729180e+00 -3.32282967e+01 | 6.54978967e+00 -8.19729180e+00 -3.32282967e+01 14 -5.02554060e+00 1.23430229e+01 3.41436226e+01 | -5.02554060e+00 1.23430229e+01 3.41436226e+01 15 -1.61642191e+00 -4.58265847e+01 5.28721610e+01 | -1.61642191e+00 -4.58265847e+01 5.28721610e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = TFT (Configuration in file "config-P-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)) = 238.575320318 2^p V(r_1,...,r_N) = 238.575320318 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 -1.44283426e+01 -2.84810683e+01 7.76205360e+00 | -1.44283426e+01 -2.84810683e+01 7.76205360e+00 1 1.80663960e+01 3.09061486e+01 -7.22919254e+00 | 1.80663960e+01 3.09061486e+01 -7.22919254e+00 2 1.28053163e+01 -3.04894481e+01 -5.39005898e+00 | 1.28053163e+01 -3.04894481e+01 -5.39005898e+00 3 -1.64433698e+01 2.80643678e+01 4.85719792e+00 | -1.64433698e+01 2.80643678e+01 4.85719792e+00 4 -1.44283426e+01 -2.84810683e+01 7.76205360e+00 | -1.44283426e+01 -2.84810683e+01 7.76205360e+00 5 1.80663960e+01 3.09061486e+01 -7.22919254e+00 | 1.80663960e+01 3.09061486e+01 -7.22919254e+00 6 1.28053163e+01 -3.04894481e+01 -5.39005898e+00 | 1.28053163e+01 -3.04894481e+01 -5.39005898e+00 7 -1.64433698e+01 2.80643678e+01 4.85719792e+00 | -1.64433698e+01 2.80643678e+01 4.85719792e+00 8 -1.44283426e+01 -2.84810683e+01 7.76205360e+00 | -1.44283426e+01 -2.84810683e+01 7.76205360e+00 9 1.80663960e+01 3.09061486e+01 -7.22919254e+00 | 1.80663960e+01 3.09061486e+01 -7.22919254e+00 10 1.28053163e+01 -3.04894481e+01 -5.39005898e+00 | 1.28053163e+01 -3.04894481e+01 -5.39005898e+00 11 -1.64433698e+01 2.80643678e+01 4.85719792e+00 | -1.64433698e+01 2.80643678e+01 4.85719792e+00 12 -1.44283426e+01 -2.84810683e+01 7.76205360e+00 | -1.44283426e+01 -2.84810683e+01 7.76205360e+00 13 1.80663960e+01 3.09061486e+01 -7.22919254e+00 | 1.80663960e+01 3.09061486e+01 -7.22919254e+00 14 1.28053163e+01 -3.04894481e+01 -5.39005898e+00 | 1.28053163e+01 -3.04894481e+01 -5.39005898e+00 15 -1.64433698e+01 2.80643678e+01 4.85719792e+00 | -1.64433698e+01 2.80643678e+01 4.85719792e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = TFF (Configuration in file "config-P-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)) = 36.285691182 2^p V(r_1,...,r_N) = 36.285691182 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 -2.03082856e+00 -1.50808127e+01 -1.22636829e+01 | -2.03082856e+00 -1.50808127e+01 -1.22636829e+01 1 -8.78208454e-01 1.10386522e+01 -1.57914798e+01 | -8.78208454e-01 1.10386522e+01 -1.57914798e+01 2 1.93119094e+00 -9.76987930e+00 1.42922646e+01 | 1.93119094e+00 -9.76987930e+00 1.42922646e+01 3 9.77846079e-01 1.38120398e+01 1.37628981e+01 | 9.77846079e-01 1.38120398e+01 1.37628981e+01 4 -2.03082856e+00 -1.50808127e+01 -1.22636829e+01 | -2.03082856e+00 -1.50808127e+01 -1.22636829e+01 5 -8.78208454e-01 1.10386522e+01 -1.57914798e+01 | -8.78208454e-01 1.10386522e+01 -1.57914798e+01 6 1.93119094e+00 -9.76987930e+00 1.42922646e+01 | 1.93119094e+00 -9.76987930e+00 1.42922646e+01 7 9.77846079e-01 1.38120398e+01 1.37628981e+01 | 9.77846079e-01 1.38120398e+01 1.37628981e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = FTT (Configuration in file "config-P-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)) = 193.369103429 2^p V(r_1,...,r_N) = 193.369103429 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 -1.97540882e+01 9.10562481e+00 4.18139262e+00 | -1.97540882e+01 9.10562481e+00 4.18139262e+00 1 2.43688405e+01 -2.60243282e+01 2.60514071e+01 | 2.43688405e+01 -2.60243282e+01 2.60514071e+01 2 1.52935704e+01 2.77548413e+01 -2.56609793e+01 | 1.52935704e+01 2.77548413e+01 -2.56609793e+01 3 -1.99083227e+01 -1.08361379e+01 -4.57182042e+00 | -1.99083227e+01 -1.08361379e+01 -4.57182042e+00 4 -1.97540882e+01 9.10562481e+00 4.18139262e+00 | -1.97540882e+01 9.10562481e+00 4.18139262e+00 5 2.43688405e+01 -2.60243282e+01 2.60514071e+01 | 2.43688405e+01 -2.60243282e+01 2.60514071e+01 6 1.52935704e+01 2.77548413e+01 -2.56609793e+01 | 1.52935704e+01 2.77548413e+01 -2.56609793e+01 7 -1.99083227e+01 -1.08361379e+01 -4.57182042e+00 | -1.99083227e+01 -1.08361379e+01 -4.57182042e+00 8 -1.97540882e+01 9.10562481e+00 4.18139262e+00 | -1.97540882e+01 9.10562481e+00 4.18139262e+00 9 2.43688405e+01 -2.60243282e+01 2.60514071e+01 | 2.43688405e+01 -2.60243282e+01 2.60514071e+01 10 1.52935704e+01 2.77548413e+01 -2.56609793e+01 | 1.52935704e+01 2.77548413e+01 -2.56609793e+01 11 -1.99083227e+01 -1.08361379e+01 -4.57182042e+00 | -1.99083227e+01 -1.08361379e+01 -4.57182042e+00 12 -1.97540882e+01 9.10562481e+00 4.18139262e+00 | -1.97540882e+01 9.10562481e+00 4.18139262e+00 13 2.43688405e+01 -2.60243282e+01 2.60514071e+01 | 2.43688405e+01 -2.60243282e+01 2.60514071e+01 14 1.52935704e+01 2.77548413e+01 -2.56609793e+01 | 1.52935704e+01 2.77548413e+01 -2.56609793e+01 15 -1.99083227e+01 -1.08361379e+01 -4.57182042e+00 | -1.99083227e+01 -1.08361379e+01 -4.57182042e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = FTF (Configuration in file "config-P-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 29.999467636 2^p V(r_1,...,r_N) = 29.999467636 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 -1.02832129e+01 3.16291924e+00 -1.32988966e+01 | -1.02832129e+01 3.16291924e+00 -1.32988966e+01 1 1.18717404e+01 -2.18865654e+00 -1.12072442e+01 | 1.18717404e+01 -2.18865654e+00 -1.12072442e+01 2 1.19565556e+01 2.63486481e+00 1.27542825e+01 | 1.19565556e+01 2.63486481e+00 1.27542825e+01 3 -1.35450831e+01 -3.60912751e+00 1.17518583e+01 | -1.35450831e+01 -3.60912751e+00 1.17518583e+01 4 -1.02832129e+01 3.16291924e+00 -1.32988966e+01 | -1.02832129e+01 3.16291924e+00 -1.32988966e+01 5 1.18717404e+01 -2.18865654e+00 -1.12072442e+01 | 1.18717404e+01 -2.18865654e+00 -1.12072442e+01 6 1.19565556e+01 2.63486481e+00 1.27542825e+01 | 1.19565556e+01 2.63486481e+00 1.27542825e+01 7 -1.35450831e+01 -3.60912751e+00 1.17518583e+01 | -1.35450831e+01 -3.60912751e+00 1.17518583e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = FFT (Configuration in file "config-P-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)) = 65.3480675626 2^p V(r_1,...,r_N) = 65.3480675626 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 -2.08081461e+01 -1.45822426e+01 -2.89428813e+00 | -2.08081461e+01 -1.45822426e+01 -2.89428813e+00 1 2.07882341e+01 1.52900549e+01 -5.16723530e+00 | 2.07882341e+01 1.52900549e+01 -5.16723530e+00 2 2.06938725e+01 -1.84898085e+01 2.34622539e+00 | 2.06938725e+01 -1.84898085e+01 2.34622539e+00 3 -2.06739605e+01 1.77819963e+01 5.71529805e+00 | -2.06739605e+01 1.77819963e+01 5.71529805e+00 4 -2.08081461e+01 -1.45822426e+01 -2.89428813e+00 | -2.08081461e+01 -1.45822426e+01 -2.89428813e+00 5 2.07882341e+01 1.52900549e+01 -5.16723530e+00 | 2.07882341e+01 1.52900549e+01 -5.16723530e+00 6 2.06938725e+01 -1.84898085e+01 2.34622539e+00 | 2.06938725e+01 -1.84898085e+01 2.34622539e+00 7 -2.06739605e+01 1.77819963e+01 5.71529805e+00 | -2.06739605e+01 1.77819963e+01 5.71529805e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe P, PBC = TTT (Configuration in file "config-FeP-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)) = 4855.22466471 2^p V(r_1,...,r_N) = 4855.22466471 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 -2.54104055e+02 -3.14560903e+02 -2.46702236e+02 | -2.54104055e+02 -3.14560903e+02 -2.46702236e+02 1 1.54784430e+03 5.77626063e+02 -7.95731155e+02 | 1.54784430e+03 5.77626063e+02 -7.95731155e+02 2 2.39276504e+02 -4.31448623e+02 1.68588373e+02 | 2.39276504e+02 -4.31448623e+02 1.68588373e+02 3 -1.53301675e+03 1.68383462e+02 8.73845019e+02 | -1.53301675e+03 1.68383462e+02 8.73845019e+02 4 -2.54104055e+02 -3.14560903e+02 -2.46702236e+02 | -2.54104055e+02 -3.14560903e+02 -2.46702236e+02 5 1.54784430e+03 5.77626063e+02 -7.95731155e+02 | 1.54784430e+03 5.77626063e+02 -7.95731155e+02 6 2.39276504e+02 -4.31448623e+02 1.68588373e+02 | 2.39276504e+02 -4.31448623e+02 1.68588373e+02 7 -1.53301675e+03 1.68383462e+02 8.73845019e+02 | -1.53301675e+03 1.68383462e+02 8.73845019e+02 8 -2.54104055e+02 -3.14560903e+02 -2.46702236e+02 | -2.54104055e+02 -3.14560903e+02 -2.46702236e+02 9 1.54784430e+03 5.77626063e+02 -7.95731155e+02 | 1.54784430e+03 5.77626063e+02 -7.95731155e+02 10 2.39276504e+02 -4.31448623e+02 1.68588373e+02 | 2.39276504e+02 -4.31448623e+02 1.68588373e+02 11 -1.53301675e+03 1.68383462e+02 8.73845019e+02 | -1.53301675e+03 1.68383462e+02 8.73845019e+02 12 -2.54104055e+02 -3.14560903e+02 -2.46702236e+02 | -2.54104055e+02 -3.14560903e+02 -2.46702236e+02 13 1.54784430e+03 5.77626063e+02 -7.95731155e+02 | 1.54784430e+03 5.77626063e+02 -7.95731155e+02 14 2.39276504e+02 -4.31448623e+02 1.68588373e+02 | 2.39276504e+02 -4.31448623e+02 1.68588373e+02 15 -1.53301675e+03 1.68383462e+02 8.73845019e+02 | -1.53301675e+03 1.68383462e+02 8.73845019e+02 16 -2.54104055e+02 -3.14560903e+02 -2.46702236e+02 | -2.54104055e+02 -3.14560903e+02 -2.46702236e+02 17 1.54784430e+03 5.77626063e+02 -7.95731155e+02 | 1.54784430e+03 5.77626063e+02 -7.95731155e+02 18 2.39276504e+02 -4.31448623e+02 1.68588373e+02 | 2.39276504e+02 -4.31448623e+02 1.68588373e+02 19 -1.53301675e+03 1.68383462e+02 8.73845019e+02 | -1.53301675e+03 1.68383462e+02 8.73845019e+02 20 -2.54104055e+02 -3.14560903e+02 -2.46702236e+02 | -2.54104055e+02 -3.14560903e+02 -2.46702236e+02 21 1.54784430e+03 5.77626063e+02 -7.95731155e+02 | 1.54784430e+03 5.77626063e+02 -7.95731155e+02 22 2.39276504e+02 -4.31448623e+02 1.68588373e+02 | 2.39276504e+02 -4.31448623e+02 1.68588373e+02 23 -1.53301675e+03 1.68383462e+02 8.73845019e+02 | -1.53301675e+03 1.68383462e+02 8.73845019e+02 24 -2.54104055e+02 -3.14560903e+02 -2.46702236e+02 | -2.54104055e+02 -3.14560903e+02 -2.46702236e+02 25 1.54784430e+03 5.77626063e+02 -7.95731155e+02 | 1.54784430e+03 5.77626063e+02 -7.95731155e+02 26 2.39276504e+02 -4.31448623e+02 1.68588373e+02 | 2.39276504e+02 -4.31448623e+02 1.68588373e+02 27 -1.53301675e+03 1.68383462e+02 8.73845019e+02 | -1.53301675e+03 1.68383462e+02 8.73845019e+02 28 -2.54104055e+02 -3.14560903e+02 -2.46702236e+02 | -2.54104055e+02 -3.14560903e+02 -2.46702236e+02 29 1.54784430e+03 5.77626063e+02 -7.95731155e+02 | 1.54784430e+03 5.77626063e+02 -7.95731155e+02 30 2.39276504e+02 -4.31448623e+02 1.68588373e+02 | 2.39276504e+02 -4.31448623e+02 1.68588373e+02 31 -1.53301675e+03 1.68383462e+02 8.73845019e+02 | -1.53301675e+03 1.68383462e+02 8.73845019e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe P, PBC = TTF (Configuration in file "config-FeP-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)) = 84.43524291 2^p V(r_1,...,r_N) = 84.43524291 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 -1.25987281e+01 1.80833827e+01 -2.97966108e+01 | -1.25987281e+01 1.80833827e+01 -2.97966108e+01 1 7.69699621e+00 -5.68496936e+00 -3.46746592e+01 | 7.69699621e+00 -5.68496936e+00 -3.46746592e+01 2 -3.22325252e+00 1.04318107e+01 2.79116846e+01 | -3.22325252e+00 1.04318107e+01 2.79116846e+01 3 8.12498439e+00 -2.28302241e+01 3.65595854e+01 | 8.12498439e+00 -2.28302241e+01 3.65595854e+01 4 -1.25987281e+01 1.80833827e+01 -2.97966108e+01 | -1.25987281e+01 1.80833827e+01 -2.97966108e+01 5 7.69699621e+00 -5.68496936e+00 -3.46746592e+01 | 7.69699621e+00 -5.68496936e+00 -3.46746592e+01 6 -3.22325252e+00 1.04318107e+01 2.79116846e+01 | -3.22325252e+00 1.04318107e+01 2.79116846e+01 7 8.12498439e+00 -2.28302241e+01 3.65595854e+01 | 8.12498439e+00 -2.28302241e+01 3.65595854e+01 8 -1.25987281e+01 1.80833827e+01 -2.97966108e+01 | -1.25987281e+01 1.80833827e+01 -2.97966108e+01 9 7.69699621e+00 -5.68496936e+00 -3.46746592e+01 | 7.69699621e+00 -5.68496936e+00 -3.46746592e+01 10 -3.22325252e+00 1.04318107e+01 2.79116846e+01 | -3.22325252e+00 1.04318107e+01 2.79116846e+01 11 8.12498439e+00 -2.28302241e+01 3.65595854e+01 | 8.12498439e+00 -2.28302241e+01 3.65595854e+01 12 -1.25987281e+01 1.80833827e+01 -2.97966108e+01 | -1.25987281e+01 1.80833827e+01 -2.97966108e+01 13 7.69699621e+00 -5.68496936e+00 -3.46746592e+01 | 7.69699621e+00 -5.68496936e+00 -3.46746592e+01 14 -3.22325252e+00 1.04318107e+01 2.79116846e+01 | -3.22325252e+00 1.04318107e+01 2.79116846e+01 15 8.12498439e+00 -2.28302241e+01 3.65595854e+01 | 8.12498439e+00 -2.28302241e+01 3.65595854e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe P, PBC = TFT (Configuration in file "config-FeP-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)) = 95.0318376209 2^p V(r_1,...,r_N) = 95.0318376209 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 1.60668533e+01 -1.99909611e+01 3.43462447e+01 | 1.60668533e+01 -1.99909611e+01 3.43462447e+01 1 2.10172680e+01 1.34577177e+01 2.16599956e+01 | 2.10172680e+01 1.34577177e+01 2.16599956e+01 2 -2.35966326e+01 -2.31389354e+01 -1.97898150e+01 | -2.35966326e+01 -2.31389354e+01 -1.97898150e+01 3 -1.34874886e+01 2.96721789e+01 -3.62164253e+01 | -1.34874886e+01 2.96721789e+01 -3.62164253e+01 4 1.60668533e+01 -1.99909611e+01 3.43462447e+01 | 1.60668533e+01 -1.99909611e+01 3.43462447e+01 5 2.10172680e+01 1.34577177e+01 2.16599956e+01 | 2.10172680e+01 1.34577177e+01 2.16599956e+01 6 -2.35966326e+01 -2.31389354e+01 -1.97898150e+01 | -2.35966326e+01 -2.31389354e+01 -1.97898150e+01 7 -1.34874886e+01 2.96721789e+01 -3.62164253e+01 | -1.34874886e+01 2.96721789e+01 -3.62164253e+01 8 1.60668533e+01 -1.99909611e+01 3.43462447e+01 | 1.60668533e+01 -1.99909611e+01 3.43462447e+01 9 2.10172680e+01 1.34577177e+01 2.16599956e+01 | 2.10172680e+01 1.34577177e+01 2.16599956e+01 10 -2.35966326e+01 -2.31389354e+01 -1.97898150e+01 | -2.35966326e+01 -2.31389354e+01 -1.97898150e+01 11 -1.34874886e+01 2.96721789e+01 -3.62164253e+01 | -1.34874886e+01 2.96721789e+01 -3.62164253e+01 12 1.60668533e+01 -1.99909611e+01 3.43462447e+01 | 1.60668533e+01 -1.99909611e+01 3.43462447e+01 13 2.10172680e+01 1.34577177e+01 2.16599956e+01 | 2.10172680e+01 1.34577177e+01 2.16599956e+01 14 -2.35966326e+01 -2.31389354e+01 -1.97898150e+01 | -2.35966326e+01 -2.31389354e+01 -1.97898150e+01 15 -1.34874886e+01 2.96721789e+01 -3.62164253e+01 | -1.34874886e+01 2.96721789e+01 -3.62164253e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe P, PBC = TFF (Configuration in file "config-FeP-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)) = 9.87228250351 2^p V(r_1,...,r_N) = 9.87228250351 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 -3.19971708e+00 -2.01297723e+01 -1.22888517e+01 | -3.19971708e+00 -2.01297723e+01 -1.22888517e+01 1 1.00772130e+01 1.72949038e+01 -1.24047871e+01 | 1.00772130e+01 1.72949038e+01 -1.24047871e+01 2 -3.38020075e+00 -5.87525862e+00 1.35577587e+01 | -3.38020075e+00 -5.87525862e+00 1.35577587e+01 3 -3.49729514e+00 8.71012717e+00 1.11358801e+01 | -3.49729514e+00 8.71012717e+00 1.11358801e+01 4 -3.19971708e+00 -2.01297723e+01 -1.22888517e+01 | -3.19971708e+00 -2.01297723e+01 -1.22888517e+01 5 1.00772130e+01 1.72949038e+01 -1.24047871e+01 | 1.00772130e+01 1.72949038e+01 -1.24047871e+01 6 -3.38020075e+00 -5.87525862e+00 1.35577587e+01 | -3.38020075e+00 -5.87525862e+00 1.35577587e+01 7 -3.49729514e+00 8.71012717e+00 1.11358801e+01 | -3.49729514e+00 8.71012717e+00 1.11358801e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe P, PBC = FTT (Configuration in file "config-FeP-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)) = 90.4135274397 2^p V(r_1,...,r_N) = 90.4135274397 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 -2.17877542e+01 2.54939950e+01 -1.92994234e+01 | -2.17877542e+01 2.54939950e+01 -1.92994234e+01 1 3.16635489e+01 -4.87077031e+00 -1.33022715e+01 | 3.16635489e+01 -4.87077031e+00 -1.33022715e+01 2 1.79295713e+01 -7.77375401e+00 3.80631344e+00 | 1.79295713e+01 -7.77375401e+00 3.80631344e+00 3 -2.78053660e+01 -1.28494707e+01 2.87953814e+01 | -2.78053660e+01 -1.28494707e+01 2.87953814e+01 4 -2.17877542e+01 2.54939950e+01 -1.92994234e+01 | -2.17877542e+01 2.54939950e+01 -1.92994234e+01 5 3.16635489e+01 -4.87077031e+00 -1.33022715e+01 | 3.16635489e+01 -4.87077031e+00 -1.33022715e+01 6 1.79295713e+01 -7.77375401e+00 3.80631344e+00 | 1.79295713e+01 -7.77375401e+00 3.80631344e+00 7 -2.78053660e+01 -1.28494707e+01 2.87953814e+01 | -2.78053660e+01 -1.28494707e+01 2.87953814e+01 8 -2.17877542e+01 2.54939950e+01 -1.92994234e+01 | -2.17877542e+01 2.54939950e+01 -1.92994234e+01 9 3.16635489e+01 -4.87077031e+00 -1.33022715e+01 | 3.16635489e+01 -4.87077031e+00 -1.33022715e+01 10 1.79295713e+01 -7.77375401e+00 3.80631344e+00 | 1.79295713e+01 -7.77375401e+00 3.80631344e+00 11 -2.78053660e+01 -1.28494707e+01 2.87953814e+01 | -2.78053660e+01 -1.28494707e+01 2.87953814e+01 12 -2.17877542e+01 2.54939950e+01 -1.92994234e+01 | -2.17877542e+01 2.54939950e+01 -1.92994234e+01 13 3.16635489e+01 -4.87077031e+00 -1.33022715e+01 | 3.16635489e+01 -4.87077031e+00 -1.33022715e+01 14 1.79295713e+01 -7.77375401e+00 3.80631344e+00 | 1.79295713e+01 -7.77375401e+00 3.80631344e+00 15 -2.78053660e+01 -1.28494707e+01 2.87953814e+01 | -2.78053660e+01 -1.28494707e+01 2.87953814e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe P, PBC = FTF (Configuration in file "config-FeP-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)) = -7.9164665986 2^p V(r_1,...,r_N) = -7.9164665986 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 -3.44661484e+00 7.05926362e+00 -7.82421415e+00 | -3.44661484e+00 7.05926362e+00 -7.82421415e+00 1 7.54382042e+00 -4.12863167e+00 -7.73252213e+00 | 7.54382042e+00 -4.12863167e+00 -7.73252213e+00 2 2.69135275e+00 3.07333788e+00 4.58396174e+00 | 2.69135275e+00 3.07333788e+00 4.58396174e+00 3 -6.78855833e+00 -6.00396983e+00 1.09727745e+01 | -6.78855833e+00 -6.00396983e+00 1.09727745e+01 4 -3.44661484e+00 7.05926362e+00 -7.82421415e+00 | -3.44661484e+00 7.05926362e+00 -7.82421415e+00 5 7.54382042e+00 -4.12863167e+00 -7.73252213e+00 | 7.54382042e+00 -4.12863167e+00 -7.73252213e+00 6 2.69135275e+00 3.07333788e+00 4.58396174e+00 | 2.69135275e+00 3.07333788e+00 4.58396174e+00 7 -6.78855833e+00 -6.00396983e+00 1.09727745e+01 | -6.78855833e+00 -6.00396983e+00 1.09727745e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe P, PBC = FFT (Configuration in file "config-FeP-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.69015621653 2^p V(r_1,...,r_N) = 4.69015621653 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.12226329e+00 -1.51597713e+01 5.87603326e+00 | -9.12226329e+00 -1.51597713e+01 5.87603326e+00 1 6.08204470e+00 2.31952792e+01 -1.24884877e+01 | 6.08204470e+00 2.31952792e+01 -1.24884877e+01 2 8.50747487e+00 -1.72185452e+01 1.06598592e+01 | 8.50747487e+00 -1.72185452e+01 1.06598592e+01 3 -5.46725627e+00 9.18303731e+00 -4.04740472e+00 | -5.46725627e+00 9.18303731e+00 -4.04740472e+00 4 -9.12226329e+00 -1.51597713e+01 5.87603326e+00 | -9.12226329e+00 -1.51597713e+01 5.87603326e+00 5 6.08204470e+00 2.31952792e+01 -1.24884877e+01 | 6.08204470e+00 2.31952792e+01 -1.24884877e+01 6 8.50747487e+00 -1.72185452e+01 1.06598592e+01 | 8.50747487e+00 -1.72185452e+01 1.06598592e+01 7 -5.46725627e+00 9.18303731e+00 -4.04740472e+00 | -5.46725627e+00 9.18303731e+00 -4.04740472e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2018-05-10 18:05:48) ===