!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003 Supported species : Ca Cd random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TTT (Configuration in file "config-Ca-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)) = 1056.9514898209243 2^p V(r_1,...,r_N) = 1056.9514898209165 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 2.16072865e+01 -1.70057754e+02 -6.03798174e+01 | 2.16072865e+01 -1.70057754e+02 -6.03798174e+01 1 -1.88306177e+02 2.18139886e+02 -4.64643925e+01 | -1.88306177e+02 2.18139886e+02 -4.64643925e+01 2 -1.69452375e+02 -3.25464824e+02 9.15180929e+01 | -1.69452375e+02 -3.25464824e+02 9.15180929e+01 3 3.36151265e+02 2.77382691e+02 1.53261170e+01 | 3.36151265e+02 2.77382691e+02 1.53261170e+01 4 2.16072865e+01 -1.70057754e+02 -6.03798174e+01 | 2.16072865e+01 -1.70057754e+02 -6.03798174e+01 5 -1.88306177e+02 2.18139886e+02 -4.64643925e+01 | -1.88306177e+02 2.18139886e+02 -4.64643925e+01 6 -1.69452375e+02 -3.25464824e+02 9.15180929e+01 | -1.69452375e+02 -3.25464824e+02 9.15180929e+01 7 3.36151265e+02 2.77382691e+02 1.53261170e+01 | 3.36151265e+02 2.77382691e+02 1.53261170e+01 8 2.16072865e+01 -1.70057754e+02 -6.03798174e+01 | 2.16072865e+01 -1.70057754e+02 -6.03798174e+01 9 -1.88306177e+02 2.18139886e+02 -4.64643925e+01 | -1.88306177e+02 2.18139886e+02 -4.64643925e+01 10 -1.69452375e+02 -3.25464824e+02 9.15180929e+01 | -1.69452375e+02 -3.25464824e+02 9.15180929e+01 11 3.36151265e+02 2.77382691e+02 1.53261170e+01 | 3.36151265e+02 2.77382691e+02 1.53261170e+01 12 2.16072865e+01 -1.70057754e+02 -6.03798174e+01 | 2.16072865e+01 -1.70057754e+02 -6.03798174e+01 13 -1.88306177e+02 2.18139886e+02 -4.64643925e+01 | -1.88306177e+02 2.18139886e+02 -4.64643925e+01 14 -1.69452375e+02 -3.25464824e+02 9.15180929e+01 | -1.69452375e+02 -3.25464824e+02 9.15180929e+01 15 3.36151265e+02 2.77382691e+02 1.53261170e+01 | 3.36151265e+02 2.77382691e+02 1.53261170e+01 16 2.16072865e+01 -1.70057754e+02 -6.03798174e+01 | 2.16072865e+01 -1.70057754e+02 -6.03798174e+01 17 -1.88306177e+02 2.18139886e+02 -4.64643925e+01 | -1.88306177e+02 2.18139886e+02 -4.64643925e+01 18 -1.69452375e+02 -3.25464824e+02 9.15180929e+01 | -1.69452375e+02 -3.25464824e+02 9.15180929e+01 19 3.36151265e+02 2.77382691e+02 1.53261170e+01 | 3.36151265e+02 2.77382691e+02 1.53261170e+01 20 2.16072865e+01 -1.70057754e+02 -6.03798174e+01 | 2.16072865e+01 -1.70057754e+02 -6.03798174e+01 21 -1.88306177e+02 2.18139886e+02 -4.64643925e+01 | -1.88306177e+02 2.18139886e+02 -4.64643925e+01 22 -1.69452375e+02 -3.25464824e+02 9.15180929e+01 | -1.69452375e+02 -3.25464824e+02 9.15180929e+01 23 3.36151265e+02 2.77382691e+02 1.53261170e+01 | 3.36151265e+02 2.77382691e+02 1.53261170e+01 24 2.16072865e+01 -1.70057754e+02 -6.03798174e+01 | 2.16072865e+01 -1.70057754e+02 -6.03798174e+01 25 -1.88306177e+02 2.18139886e+02 -4.64643925e+01 | -1.88306177e+02 2.18139886e+02 -4.64643925e+01 26 -1.69452375e+02 -3.25464824e+02 9.15180929e+01 | -1.69452375e+02 -3.25464824e+02 9.15180929e+01 27 3.36151265e+02 2.77382691e+02 1.53261170e+01 | 3.36151265e+02 2.77382691e+02 1.53261170e+01 28 2.16072865e+01 -1.70057754e+02 -6.03798174e+01 | 2.16072865e+01 -1.70057754e+02 -6.03798174e+01 29 -1.88306177e+02 2.18139886e+02 -4.64643925e+01 | -1.88306177e+02 2.18139886e+02 -4.64643925e+01 30 -1.69452375e+02 -3.25464824e+02 9.15180929e+01 | -1.69452375e+02 -3.25464824e+02 9.15180929e+01 31 3.36151265e+02 2.77382691e+02 1.53261170e+01 | 3.36151265e+02 2.77382691e+02 1.53261170e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TTF (Configuration in file "config-Ca-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)) = 420.3639198143613 2^p V(r_1,...,r_N) = 420.3639198143585 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 1.58302231e+02 1.99196253e+02 -1.06402806e+03 | 1.58302231e+02 1.99196253e+02 -1.06402806e+03 1 -2.33206563e+01 -2.64110251e+02 -1.27237056e+03 | -2.33206562e+01 -2.64110251e+02 -1.27237056e+03 2 -3.57500619e+02 1.40594309e+02 1.41117696e+03 | -3.57500619e+02 1.40594309e+02 1.41117696e+03 3 2.22519044e+02 -7.56803106e+01 9.25221656e+02 | 2.22519044e+02 -7.56803106e+01 9.25221656e+02 4 1.58302231e+02 1.99196253e+02 -1.06402806e+03 | 1.58302231e+02 1.99196253e+02 -1.06402806e+03 5 -2.33206562e+01 -2.64110251e+02 -1.27237056e+03 | -2.33206562e+01 -2.64110251e+02 -1.27237056e+03 6 -3.57500619e+02 1.40594309e+02 1.41117696e+03 | -3.57500619e+02 1.40594309e+02 1.41117696e+03 7 2.22519044e+02 -7.56803106e+01 9.25221656e+02 | 2.22519044e+02 -7.56803106e+01 9.25221656e+02 8 1.58302231e+02 1.99196253e+02 -1.06402806e+03 | 1.58302231e+02 1.99196253e+02 -1.06402806e+03 9 -2.33206563e+01 -2.64110251e+02 -1.27237056e+03 | -2.33206562e+01 -2.64110251e+02 -1.27237056e+03 10 -3.57500619e+02 1.40594309e+02 1.41117696e+03 | -3.57500619e+02 1.40594309e+02 1.41117696e+03 11 2.22519044e+02 -7.56803106e+01 9.25221656e+02 | 2.22519044e+02 -7.56803106e+01 9.25221656e+02 12 1.58302231e+02 1.99196253e+02 -1.06402806e+03 | 1.58302231e+02 1.99196253e+02 -1.06402806e+03 13 -2.33206562e+01 -2.64110251e+02 -1.27237056e+03 | -2.33206562e+01 -2.64110251e+02 -1.27237056e+03 14 -3.57500619e+02 1.40594309e+02 1.41117696e+03 | -3.57500619e+02 1.40594309e+02 1.41117696e+03 15 2.22519044e+02 -7.56803106e+01 9.25221656e+02 | 2.22519044e+02 -7.56803106e+01 9.25221656e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TFT (Configuration in file "config-Ca-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)) = 437.6498370524254 2^p V(r_1,...,r_N) = 437.649837052422 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 3.36165818e+02 -1.08097842e+03 -1.20395229e+01 | 3.36165818e+02 -1.08097842e+03 -1.20395229e+01 1 -4.20269836e+02 1.37017322e+03 -1.09891339e+02 | -4.20269836e+02 1.37017322e+03 -1.09891339e+02 2 -2.01038297e+02 -1.24893039e+03 2.42409759e+02 | -2.01038297e+02 -1.24893039e+03 2.42409759e+02 3 2.85142316e+02 9.59735591e+02 -1.20478897e+02 | 2.85142316e+02 9.59735591e+02 -1.20478897e+02 4 3.36165818e+02 -1.08097842e+03 -1.20395229e+01 | 3.36165818e+02 -1.08097842e+03 -1.20395229e+01 5 -4.20269836e+02 1.37017322e+03 -1.09891339e+02 | -4.20269836e+02 1.37017322e+03 -1.09891339e+02 6 -2.01038297e+02 -1.24893039e+03 2.42409759e+02 | -2.01038297e+02 -1.24893039e+03 2.42409759e+02 7 2.85142316e+02 9.59735591e+02 -1.20478897e+02 | 2.85142316e+02 9.59735591e+02 -1.20478897e+02 8 3.36165818e+02 -1.08097842e+03 -1.20395229e+01 | 3.36165818e+02 -1.08097842e+03 -1.20395229e+01 9 -4.20269836e+02 1.37017322e+03 -1.09891339e+02 | -4.20269836e+02 1.37017322e+03 -1.09891339e+02 10 -2.01038297e+02 -1.24893039e+03 2.42409759e+02 | -2.01038297e+02 -1.24893039e+03 2.42409759e+02 11 2.85142316e+02 9.59735591e+02 -1.20478897e+02 | 2.85142316e+02 9.59735591e+02 -1.20478897e+02 12 3.36165818e+02 -1.08097842e+03 -1.20395229e+01 | 3.36165818e+02 -1.08097842e+03 -1.20395229e+01 13 -4.20269836e+02 1.37017322e+03 -1.09891339e+02 | -4.20269836e+02 1.37017322e+03 -1.09891339e+02 14 -2.01038297e+02 -1.24893039e+03 2.42409759e+02 | -2.01038297e+02 -1.24893039e+03 2.42409759e+02 15 2.85142316e+02 9.59735591e+02 -1.20478897e+02 | 2.85142316e+02 9.59735591e+02 -1.20478897e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TFF (Configuration in file "config-Ca-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)) = 166.492253070424 2^p V(r_1,...,r_N) = 166.49225307042406 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 -1.21419966e+02 -1.02373779e+03 -1.00519284e+03 | -1.21419966e+02 -1.02373779e+03 -1.00519284e+03 1 2.65081822e+00 1.21652550e+03 -1.02758322e+03 | 2.65081823e+00 1.21652550e+03 -1.02758322e+03 2 -6.22946279e+01 -9.38810579e+02 1.21169654e+03 | -6.22946279e+01 -9.38810579e+02 1.21169654e+03 3 1.81063776e+02 7.46022871e+02 8.21079516e+02 | 1.81063776e+02 7.46022871e+02 8.21079516e+02 4 -1.21419966e+02 -1.02373779e+03 -1.00519284e+03 | -1.21419966e+02 -1.02373779e+03 -1.00519284e+03 5 2.65081824e+00 1.21652550e+03 -1.02758322e+03 | 2.65081823e+00 1.21652550e+03 -1.02758322e+03 6 -6.22946279e+01 -9.38810579e+02 1.21169654e+03 | -6.22946279e+01 -9.38810579e+02 1.21169654e+03 7 1.81063776e+02 7.46022871e+02 8.21079516e+02 | 1.81063776e+02 7.46022871e+02 8.21079516e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = FTT (Configuration in file "config-Ca-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)) = 424.4236773844975 2^p V(r_1,...,r_N) = 424.4236773844961 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 -1.01740496e+03 -1.55580770e+01 -4.63696474e+02 | -1.01740496e+03 -1.55580770e+01 -4.63696474e+02 1 8.45310231e+02 -6.44961096e+01 -7.99548812e+01 | 8.45310231e+02 -6.44961096e+01 -7.99548812e+01 2 1.34887642e+03 3.41030918e+02 1.88672566e+02 | 1.34887642e+03 3.41030918e+02 1.88672566e+02 3 -1.17678169e+03 -2.60976731e+02 3.54978789e+02 | -1.17678169e+03 -2.60976731e+02 3.54978789e+02 4 -1.01740496e+03 -1.55580770e+01 -4.63696474e+02 | -1.01740496e+03 -1.55580770e+01 -4.63696474e+02 5 8.45310231e+02 -6.44961096e+01 -7.99548812e+01 | 8.45310231e+02 -6.44961096e+01 -7.99548812e+01 6 1.34887642e+03 3.41030918e+02 1.88672566e+02 | 1.34887642e+03 3.41030918e+02 1.88672566e+02 7 -1.17678169e+03 -2.60976731e+02 3.54978789e+02 | -1.17678169e+03 -2.60976731e+02 3.54978789e+02 8 -1.01740496e+03 -1.55580770e+01 -4.63696474e+02 | -1.01740496e+03 -1.55580770e+01 -4.63696474e+02 9 8.45310231e+02 -6.44961096e+01 -7.99548812e+01 | 8.45310231e+02 -6.44961096e+01 -7.99548812e+01 10 1.34887642e+03 3.41030918e+02 1.88672566e+02 | 1.34887642e+03 3.41030918e+02 1.88672566e+02 11 -1.17678169e+03 -2.60976731e+02 3.54978789e+02 | -1.17678169e+03 -2.60976731e+02 3.54978789e+02 12 -1.01740496e+03 -1.55580770e+01 -4.63696474e+02 | -1.01740496e+03 -1.55580770e+01 -4.63696474e+02 13 8.45310231e+02 -6.44961096e+01 -7.99548812e+01 | 8.45310231e+02 -6.44961096e+01 -7.99548812e+01 14 1.34887642e+03 3.41030918e+02 1.88672566e+02 | 1.34887642e+03 3.41030918e+02 1.88672566e+02 15 -1.17678169e+03 -2.60976731e+02 3.54978789e+02 | -1.17678169e+03 -2.60976731e+02 3.54978789e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = FTF (Configuration in file "config-Ca-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)) = 177.25498449185667 2^p V(r_1,...,r_N) = 177.25498449185673 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 -8.71535087e+02 -7.69753663e+01 -1.11437647e+03 | -8.71535087e+02 -7.69753663e+01 -1.11437647e+03 1 8.56571865e+02 -9.50917003e+01 -6.26243192e+02 | 8.56571865e+02 -9.50917003e+01 -6.26243192e+02 2 8.43888860e+02 3.22576115e+01 7.52662769e+02 | 8.43888860e+02 3.22576115e+01 7.52662769e+02 3 -8.28925638e+02 1.39809455e+02 9.87956897e+02 | -8.28925638e+02 1.39809455e+02 9.87956897e+02 4 -8.71535087e+02 -7.69753663e+01 -1.11437647e+03 | -8.71535087e+02 -7.69753663e+01 -1.11437647e+03 5 8.56571865e+02 -9.50917003e+01 -6.26243192e+02 | 8.56571865e+02 -9.50917003e+01 -6.26243192e+02 6 8.43888860e+02 3.22576115e+01 7.52662769e+02 | 8.43888860e+02 3.22576115e+01 7.52662769e+02 7 -8.28925638e+02 1.39809455e+02 9.87956897e+02 | -8.28925638e+02 1.39809455e+02 9.87956897e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = FFT (Configuration in file "config-Ca-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)) = 139.88006836853833 2^p V(r_1,...,r_N) = 139.88006836853847 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 -9.57486490e+02 -8.43617764e+02 -3.62058733e+02 | -9.57486490e+02 -8.43617764e+02 -3.62058733e+02 1 8.80082424e+02 9.26647147e+02 -1.89217712e+02 | 8.80082424e+02 9.26647147e+02 -1.89217712e+02 2 8.64225519e+02 -9.09471504e+02 2.21906850e+02 | 8.64225519e+02 -9.09471504e+02 2.21906850e+02 3 -7.86821453e+02 8.26442121e+02 3.29369596e+02 | -7.86821453e+02 8.26442121e+02 3.29369596e+02 4 -9.57486490e+02 -8.43617764e+02 -3.62058733e+02 | -9.57486490e+02 -8.43617764e+02 -3.62058733e+02 5 8.80082424e+02 9.26647147e+02 -1.89217712e+02 | 8.80082424e+02 9.26647147e+02 -1.89217712e+02 6 8.64225519e+02 -9.09471504e+02 2.21906850e+02 | 8.64225519e+02 -9.09471504e+02 2.21906850e+02 7 -7.86821453e+02 8.26442121e+02 3.29369596e+02 | -7.86821453e+02 8.26442121e+02 3.29369596e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTT (Configuration in file "config-Cd-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)) = 695.6734283790697 2^p V(r_1,...,r_N) = 695.6734283790562 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 -9.53791564e+01 1.19366374e+02 3.45895113e+01 | -9.53791564e+01 1.19366374e+02 3.45895113e+01 1 -1.29963927e+01 -8.64601818e+01 7.04162637e+01 | -1.29963927e+01 -8.64601818e+01 7.04162637e+01 2 5.15388113e+01 1.28466520e+02 -1.28720393e+02 | 5.15388113e+01 1.28466520e+02 -1.28720393e+02 3 5.68367377e+01 -1.61372713e+02 2.37146178e+01 | 5.68367377e+01 -1.61372713e+02 2.37146178e+01 4 -9.53791564e+01 1.19366374e+02 3.45895113e+01 | -9.53791564e+01 1.19366374e+02 3.45895113e+01 5 -1.29963927e+01 -8.64601818e+01 7.04162637e+01 | -1.29963927e+01 -8.64601818e+01 7.04162637e+01 6 5.15388113e+01 1.28466520e+02 -1.28720393e+02 | 5.15388113e+01 1.28466520e+02 -1.28720393e+02 7 5.68367377e+01 -1.61372713e+02 2.37146178e+01 | 5.68367377e+01 -1.61372713e+02 2.37146178e+01 8 -9.53791564e+01 1.19366374e+02 3.45895113e+01 | -9.53791564e+01 1.19366374e+02 3.45895113e+01 9 -1.29963927e+01 -8.64601818e+01 7.04162637e+01 | -1.29963927e+01 -8.64601818e+01 7.04162637e+01 10 5.15388113e+01 1.28466520e+02 -1.28720393e+02 | 5.15388113e+01 1.28466520e+02 -1.28720393e+02 11 5.68367377e+01 -1.61372713e+02 2.37146178e+01 | 5.68367377e+01 -1.61372713e+02 2.37146178e+01 12 -9.53791564e+01 1.19366374e+02 3.45895113e+01 | -9.53791564e+01 1.19366374e+02 3.45895113e+01 13 -1.29963927e+01 -8.64601818e+01 7.04162637e+01 | -1.29963927e+01 -8.64601818e+01 7.04162637e+01 14 5.15388113e+01 1.28466520e+02 -1.28720393e+02 | 5.15388113e+01 1.28466520e+02 -1.28720393e+02 15 5.68367377e+01 -1.61372713e+02 2.37146178e+01 | 5.68367377e+01 -1.61372713e+02 2.37146178e+01 16 -9.53791564e+01 1.19366374e+02 3.45895113e+01 | -9.53791564e+01 1.19366374e+02 3.45895113e+01 17 -1.29963927e+01 -8.64601818e+01 7.04162637e+01 | -1.29963927e+01 -8.64601818e+01 7.04162637e+01 18 5.15388113e+01 1.28466520e+02 -1.28720393e+02 | 5.15388113e+01 1.28466520e+02 -1.28720393e+02 19 5.68367377e+01 -1.61372713e+02 2.37146178e+01 | 5.68367377e+01 -1.61372713e+02 2.37146178e+01 20 -9.53791564e+01 1.19366374e+02 3.45895113e+01 | -9.53791564e+01 1.19366374e+02 3.45895113e+01 21 -1.29963927e+01 -8.64601818e+01 7.04162637e+01 | -1.29963927e+01 -8.64601818e+01 7.04162637e+01 22 5.15388113e+01 1.28466520e+02 -1.28720393e+02 | 5.15388113e+01 1.28466520e+02 -1.28720393e+02 23 5.68367377e+01 -1.61372713e+02 2.37146178e+01 | 5.68367377e+01 -1.61372713e+02 2.37146178e+01 24 -9.53791564e+01 1.19366374e+02 3.45895113e+01 | -9.53791564e+01 1.19366374e+02 3.45895113e+01 25 -1.29963927e+01 -8.64601818e+01 7.04162637e+01 | -1.29963927e+01 -8.64601818e+01 7.04162637e+01 26 5.15388113e+01 1.28466520e+02 -1.28720393e+02 | 5.15388113e+01 1.28466520e+02 -1.28720393e+02 27 5.68367377e+01 -1.61372713e+02 2.37146178e+01 | 5.68367377e+01 -1.61372713e+02 2.37146178e+01 28 -9.53791564e+01 1.19366374e+02 3.45895113e+01 | -9.53791564e+01 1.19366374e+02 3.45895113e+01 29 -1.29963927e+01 -8.64601818e+01 7.04162637e+01 | -1.29963927e+01 -8.64601818e+01 7.04162637e+01 30 5.15388113e+01 1.28466520e+02 -1.28720393e+02 | 5.15388113e+01 1.28466520e+02 -1.28720393e+02 31 5.68367377e+01 -1.61372713e+02 2.37146178e+01 | 5.68367377e+01 -1.61372713e+02 2.37146178e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTF (Configuration in file "config-Cd-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)) = 362.71246543709594 2^p V(r_1,...,r_N) = 362.7124654370954 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 2.46075982e+01 -2.93887261e+01 -1.73944667e+02 | 2.46075982e+01 -2.93887261e+01 -1.73944667e+02 1 -7.45387024e+01 5.89063954e+01 -1.93221433e+02 | -7.45387024e+01 5.89063954e+01 -1.93221433e+02 2 1.04749017e+02 -1.25608907e+02 1.86406576e+02 | 1.04749017e+02 -1.25608907e+02 1.86406576e+02 3 -5.48179128e+01 9.60912373e+01 1.80759524e+02 | -5.48179128e+01 9.60912373e+01 1.80759524e+02 4 2.46075982e+01 -2.93887261e+01 -1.73944667e+02 | 2.46075982e+01 -2.93887261e+01 -1.73944667e+02 5 -7.45387024e+01 5.89063954e+01 -1.93221433e+02 | -7.45387024e+01 5.89063954e+01 -1.93221433e+02 6 1.04749017e+02 -1.25608907e+02 1.86406576e+02 | 1.04749017e+02 -1.25608907e+02 1.86406576e+02 7 -5.48179128e+01 9.60912373e+01 1.80759524e+02 | -5.48179128e+01 9.60912373e+01 1.80759524e+02 8 2.46075982e+01 -2.93887261e+01 -1.73944667e+02 | 2.46075982e+01 -2.93887261e+01 -1.73944667e+02 9 -7.45387024e+01 5.89063954e+01 -1.93221433e+02 | -7.45387024e+01 5.89063954e+01 -1.93221433e+02 10 1.04749017e+02 -1.25608907e+02 1.86406576e+02 | 1.04749017e+02 -1.25608907e+02 1.86406576e+02 11 -5.48179128e+01 9.60912373e+01 1.80759524e+02 | -5.48179128e+01 9.60912373e+01 1.80759524e+02 12 2.46075982e+01 -2.93887261e+01 -1.73944667e+02 | 2.46075982e+01 -2.93887261e+01 -1.73944667e+02 13 -7.45387024e+01 5.89063954e+01 -1.93221433e+02 | -7.45387024e+01 5.89063954e+01 -1.93221433e+02 14 1.04749017e+02 -1.25608907e+02 1.86406576e+02 | 1.04749017e+02 -1.25608907e+02 1.86406576e+02 15 -5.48179128e+01 9.60912373e+01 1.80759524e+02 | -5.48179128e+01 9.60912373e+01 1.80759524e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFT (Configuration in file "config-Cd-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)) = 333.41553770743445 2^p V(r_1,...,r_N) = 333.4155377074332 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 1.01634732e+02 -1.96308332e+02 1.65583002e+02 | 1.01634732e+02 -1.96308332e+02 1.65583002e+02 1 3.76096501e+01 1.76013586e+02 1.52143940e+02 | 3.76096501e+01 1.76013586e+02 1.52143940e+02 2 -7.19237305e+01 -1.66130814e+02 -1.45334572e+02 | -7.19237305e+01 -1.66130814e+02 -1.45334572e+02 3 -6.73206517e+01 1.86425560e+02 -1.72392370e+02 | -6.73206517e+01 1.86425560e+02 -1.72392370e+02 4 1.01634732e+02 -1.96308332e+02 1.65583002e+02 | 1.01634732e+02 -1.96308332e+02 1.65583002e+02 5 3.76096501e+01 1.76013586e+02 1.52143940e+02 | 3.76096501e+01 1.76013586e+02 1.52143940e+02 6 -7.19237305e+01 -1.66130814e+02 -1.45334572e+02 | -7.19237305e+01 -1.66130814e+02 -1.45334572e+02 7 -6.73206517e+01 1.86425560e+02 -1.72392370e+02 | -6.73206517e+01 1.86425560e+02 -1.72392370e+02 8 1.01634732e+02 -1.96308332e+02 1.65583002e+02 | 1.01634732e+02 -1.96308332e+02 1.65583002e+02 9 3.76096501e+01 1.76013586e+02 1.52143940e+02 | 3.76096501e+01 1.76013586e+02 1.52143940e+02 10 -7.19237305e+01 -1.66130814e+02 -1.45334572e+02 | -7.19237305e+01 -1.66130814e+02 -1.45334572e+02 11 -6.73206517e+01 1.86425560e+02 -1.72392370e+02 | -6.73206517e+01 1.86425560e+02 -1.72392370e+02 12 1.01634732e+02 -1.96308332e+02 1.65583002e+02 | 1.01634732e+02 -1.96308332e+02 1.65583002e+02 13 3.76096501e+01 1.76013586e+02 1.52143940e+02 | 3.76096501e+01 1.76013586e+02 1.52143940e+02 14 -7.19237305e+01 -1.66130814e+02 -1.45334572e+02 | -7.19237305e+01 -1.66130814e+02 -1.45334572e+02 15 -6.73206517e+01 1.86425560e+02 -1.72392370e+02 | -6.73206517e+01 1.86425560e+02 -1.72392370e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFF (Configuration in file "config-Cd-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)) = 99.52145957633694 2^p V(r_1,...,r_N) = 99.521459576337 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 4.29245778e+01 -1.09429484e+02 -1.66177543e+02 | 4.29245778e+01 -1.09429484e+02 -1.66177543e+02 1 1.36805962e+01 6.70994249e+01 -9.69875320e+01 | 1.36805962e+01 6.70994249e+01 -9.69875320e+01 2 -8.17385311e+01 -9.86243056e+01 1.12649534e+02 | -8.17385311e+01 -9.86243056e+01 1.12649534e+02 3 2.51333572e+01 1.40954365e+02 1.50515542e+02 | 2.51333572e+01 1.40954365e+02 1.50515542e+02 4 4.29245778e+01 -1.09429484e+02 -1.66177543e+02 | 4.29245778e+01 -1.09429484e+02 -1.66177543e+02 5 1.36805962e+01 6.70994249e+01 -9.69875320e+01 | 1.36805962e+01 6.70994249e+01 -9.69875320e+01 6 -8.17385311e+01 -9.86243056e+01 1.12649534e+02 | -8.17385311e+01 -9.86243056e+01 1.12649534e+02 7 2.51333572e+01 1.40954365e+02 1.50515542e+02 | 2.51333572e+01 1.40954365e+02 1.50515542e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTT (Configuration in file "config-Cd-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)) = 252.91005237200517 2^p V(r_1,...,r_N) = 252.910052372004 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 -1.42870819e+02 5.47513228e+01 -3.53108496e+01 | -1.42870819e+02 5.47513228e+01 -3.53108496e+01 1 1.53035243e+02 -9.41532126e+01 -1.00030492e+02 | 1.53035243e+02 -9.41532126e+01 -1.00030492e+02 2 1.31854890e+02 3.98123034e+01 7.61924820e+01 | 1.31854890e+02 3.98123034e+01 7.61924820e+01 3 -1.42019314e+02 -4.10413638e-01 5.91488591e+01 | -1.42019314e+02 -4.10413638e-01 5.91488591e+01 4 -1.42870819e+02 5.47513228e+01 -3.53108496e+01 | -1.42870819e+02 5.47513228e+01 -3.53108496e+01 5 1.53035243e+02 -9.41532126e+01 -1.00030492e+02 | 1.53035243e+02 -9.41532126e+01 -1.00030492e+02 6 1.31854890e+02 3.98123034e+01 7.61924820e+01 | 1.31854890e+02 3.98123034e+01 7.61924820e+01 7 -1.42019314e+02 -4.10413638e-01 5.91488591e+01 | -1.42019314e+02 -4.10413638e-01 5.91488591e+01 8 -1.42870819e+02 5.47513228e+01 -3.53108496e+01 | -1.42870819e+02 5.47513228e+01 -3.53108496e+01 9 1.53035243e+02 -9.41532126e+01 -1.00030492e+02 | 1.53035243e+02 -9.41532126e+01 -1.00030492e+02 10 1.31854890e+02 3.98123034e+01 7.61924820e+01 | 1.31854890e+02 3.98123034e+01 7.61924820e+01 11 -1.42019314e+02 -4.10413638e-01 5.91488591e+01 | -1.42019314e+02 -4.10413638e-01 5.91488591e+01 12 -1.42870819e+02 5.47513228e+01 -3.53108496e+01 | -1.42870819e+02 5.47513228e+01 -3.53108496e+01 13 1.53035243e+02 -9.41532126e+01 -1.00030492e+02 | 1.53035243e+02 -9.41532126e+01 -1.00030492e+02 14 1.31854890e+02 3.98123034e+01 7.61924820e+01 | 1.31854890e+02 3.98123034e+01 7.61924820e+01 15 -1.42019314e+02 -4.10413638e-01 5.91488591e+01 | -1.42019314e+02 -4.10413638e-01 5.91488591e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTF (Configuration in file "config-Cd-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)) = 154.95649389479902 2^p V(r_1,...,r_N) = 154.9564938947989 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 -1.71935885e+02 6.81780914e+01 -1.66853322e+02 | -1.71935885e+02 6.81780914e+01 -1.66853322e+02 1 2.16953360e+02 -3.12940576e+01 -1.73169466e+02 | 2.16953360e+02 -3.12940576e+01 -1.73169466e+02 2 1.56298972e+02 -6.40923251e+01 1.44732714e+02 | 1.56298972e+02 -6.40923251e+01 1.44732714e+02 3 -2.01316447e+02 2.72082914e+01 1.95290074e+02 | -2.01316447e+02 2.72082914e+01 1.95290074e+02 4 -1.71935885e+02 6.81780914e+01 -1.66853322e+02 | -1.71935885e+02 6.81780914e+01 -1.66853322e+02 5 2.16953360e+02 -3.12940576e+01 -1.73169466e+02 | 2.16953360e+02 -3.12940576e+01 -1.73169466e+02 6 1.56298972e+02 -6.40923251e+01 1.44732714e+02 | 1.56298972e+02 -6.40923251e+01 1.44732714e+02 7 -2.01316447e+02 2.72082914e+01 1.95290074e+02 | -2.01316447e+02 2.72082914e+01 1.95290074e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FFT (Configuration in file "config-Cd-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)) = 95.11399343853373 2^p V(r_1,...,r_N) = 95.11399343853375 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 -1.18120435e+02 -1.41221775e+02 5.18378530e+01 | -1.18120435e+02 -1.41221775e+02 5.18378530e+01 1 1.62286871e+02 1.20426045e+02 5.89036357e+01 | 1.62286871e+02 1.20426045e+02 5.89036357e+01 2 7.26918077e+01 -6.58584308e+01 -5.93189803e+01 | 7.26918077e+01 -6.58584308e+01 -5.93189803e+01 3 -1.16858243e+02 8.66541610e+01 -5.14225084e+01 | -1.16858243e+02 8.66541610e+01 -5.14225084e+01 4 -1.18120435e+02 -1.41221775e+02 5.18378530e+01 | -1.18120435e+02 -1.41221775e+02 5.18378530e+01 5 1.62286871e+02 1.20426045e+02 5.89036357e+01 | 1.62286871e+02 1.20426045e+02 5.89036357e+01 6 7.26918077e+01 -6.58584308e+01 -5.93189803e+01 | 7.26918077e+01 -6.58584308e+01 -5.93189803e+01 7 -1.16858243e+02 8.66541610e+01 -5.14225084e+01 | -1.16858243e+02 8.66541610e+01 -5.14225084e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca Cd, PBC = TTT (Configuration in file "config-CaCd-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)) = 709.0170976726366 2^p V(r_1,...,r_N) = 709.0170976726248 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 -9.92930327e+01 1.67823242e+02 1.90828712e+02 | -9.92930327e+01 1.67823242e+02 1.90828712e+02 1 3.75896736e+01 -3.61839910e+02 1.57200322e+02 | 3.75896736e+01 -3.61839910e+02 1.57200322e+02 2 1.95912597e+02 1.26279186e+02 -9.16965982e+01 | 1.95912597e+02 1.26279186e+02 -9.16965982e+01 3 -1.34209237e+02 6.77374817e+01 -2.56332435e+02 | -1.34209237e+02 6.77374817e+01 -2.56332435e+02 4 -9.92930327e+01 1.67823242e+02 1.90828712e+02 | -9.92930327e+01 1.67823242e+02 1.90828712e+02 5 3.75896736e+01 -3.61839910e+02 1.57200322e+02 | 3.75896736e+01 -3.61839910e+02 1.57200322e+02 6 1.95912597e+02 1.26279186e+02 -9.16965982e+01 | 1.95912597e+02 1.26279186e+02 -9.16965982e+01 7 -1.34209237e+02 6.77374817e+01 -2.56332435e+02 | -1.34209237e+02 6.77374817e+01 -2.56332435e+02 8 -9.92930327e+01 1.67823242e+02 1.90828712e+02 | -9.92930327e+01 1.67823242e+02 1.90828712e+02 9 3.75896736e+01 -3.61839910e+02 1.57200322e+02 | 3.75896736e+01 -3.61839910e+02 1.57200322e+02 10 1.95912597e+02 1.26279186e+02 -9.16965982e+01 | 1.95912597e+02 1.26279186e+02 -9.16965982e+01 11 -1.34209237e+02 6.77374817e+01 -2.56332435e+02 | -1.34209237e+02 6.77374817e+01 -2.56332435e+02 12 -9.92930327e+01 1.67823242e+02 1.90828712e+02 | -9.92930327e+01 1.67823242e+02 1.90828712e+02 13 3.75896736e+01 -3.61839910e+02 1.57200322e+02 | 3.75896736e+01 -3.61839910e+02 1.57200322e+02 14 1.95912597e+02 1.26279186e+02 -9.16965982e+01 | 1.95912597e+02 1.26279186e+02 -9.16965982e+01 15 -1.34209237e+02 6.77374817e+01 -2.56332435e+02 | -1.34209237e+02 6.77374817e+01 -2.56332435e+02 16 -9.92930327e+01 1.67823242e+02 1.90828712e+02 | -9.92930327e+01 1.67823242e+02 1.90828712e+02 17 3.75896736e+01 -3.61839910e+02 1.57200322e+02 | 3.75896736e+01 -3.61839910e+02 1.57200322e+02 18 1.95912597e+02 1.26279186e+02 -9.16965982e+01 | 1.95912597e+02 1.26279186e+02 -9.16965982e+01 19 -1.34209237e+02 6.77374817e+01 -2.56332435e+02 | -1.34209237e+02 6.77374817e+01 -2.56332435e+02 20 -9.92930327e+01 1.67823242e+02 1.90828712e+02 | -9.92930327e+01 1.67823242e+02 1.90828712e+02 21 3.75896736e+01 -3.61839910e+02 1.57200322e+02 | 3.75896736e+01 -3.61839910e+02 1.57200322e+02 22 1.95912597e+02 1.26279186e+02 -9.16965982e+01 | 1.95912597e+02 1.26279186e+02 -9.16965982e+01 23 -1.34209237e+02 6.77374817e+01 -2.56332435e+02 | -1.34209237e+02 6.77374817e+01 -2.56332435e+02 24 -9.92930327e+01 1.67823242e+02 1.90828712e+02 | -9.92930327e+01 1.67823242e+02 1.90828712e+02 25 3.75896736e+01 -3.61839910e+02 1.57200322e+02 | 3.75896736e+01 -3.61839910e+02 1.57200322e+02 26 1.95912597e+02 1.26279186e+02 -9.16965982e+01 | 1.95912597e+02 1.26279186e+02 -9.16965982e+01 27 -1.34209237e+02 6.77374817e+01 -2.56332435e+02 | -1.34209237e+02 6.77374817e+01 -2.56332435e+02 28 -9.92930327e+01 1.67823242e+02 1.90828712e+02 | -9.92930327e+01 1.67823242e+02 1.90828712e+02 29 3.75896736e+01 -3.61839910e+02 1.57200322e+02 | 3.75896736e+01 -3.61839910e+02 1.57200322e+02 30 1.95912597e+02 1.26279186e+02 -9.16965982e+01 | 1.95912597e+02 1.26279186e+02 -9.16965982e+01 31 -1.34209237e+02 6.77374817e+01 -2.56332435e+02 | -1.34209237e+02 6.77374817e+01 -2.56332435e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca Cd, PBC = TTF (Configuration in file "config-CaCd-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)) = 329.57733945126034 2^p V(r_1,...,r_N) = 329.5773394512592 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 -8.23348766e+01 -3.07483479e+02 -4.34896407e+02 | -8.23348766e+01 -3.07483479e+02 -4.34896407e+02 1 9.65200953e+01 4.28881851e+02 -5.97235585e+02 | 9.65200953e+01 4.28881851e+02 -5.97235585e+02 2 9.98624079e+01 -2.38365490e+02 6.31823624e+02 | 9.98624079e+01 -2.38365490e+02 6.31823624e+02 3 -1.14047627e+02 1.16967118e+02 4.00308367e+02 | -1.14047627e+02 1.16967118e+02 4.00308367e+02 4 -8.23348766e+01 -3.07483479e+02 -4.34896407e+02 | -8.23348766e+01 -3.07483479e+02 -4.34896407e+02 5 9.65200953e+01 4.28881851e+02 -5.97235585e+02 | 9.65200953e+01 4.28881851e+02 -5.97235585e+02 6 9.98624079e+01 -2.38365490e+02 6.31823624e+02 | 9.98624079e+01 -2.38365490e+02 6.31823624e+02 7 -1.14047627e+02 1.16967118e+02 4.00308367e+02 | -1.14047627e+02 1.16967118e+02 4.00308367e+02 8 -8.23348766e+01 -3.07483479e+02 -4.34896407e+02 | -8.23348766e+01 -3.07483479e+02 -4.34896407e+02 9 9.65200953e+01 4.28881851e+02 -5.97235585e+02 | 9.65200953e+01 4.28881851e+02 -5.97235585e+02 10 9.98624079e+01 -2.38365490e+02 6.31823624e+02 | 9.98624079e+01 -2.38365490e+02 6.31823624e+02 11 -1.14047627e+02 1.16967118e+02 4.00308367e+02 | -1.14047627e+02 1.16967118e+02 4.00308367e+02 12 -8.23348766e+01 -3.07483479e+02 -4.34896407e+02 | -8.23348766e+01 -3.07483479e+02 -4.34896407e+02 13 9.65200953e+01 4.28881851e+02 -5.97235585e+02 | 9.65200953e+01 4.28881851e+02 -5.97235585e+02 14 9.98624079e+01 -2.38365490e+02 6.31823624e+02 | 9.98624079e+01 -2.38365490e+02 6.31823624e+02 15 -1.14047627e+02 1.16967118e+02 4.00308367e+02 | -1.14047627e+02 1.16967118e+02 4.00308367e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca Cd, PBC = TFT (Configuration in file "config-CaCd-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)) = 319.6962030378502 2^p V(r_1,...,r_N) = 319.69620303784893 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 -1.72099234e+02 -4.56361185e+02 1.11839502e+02 | -1.72099234e+02 -4.56361185e+02 1.11839502e+02 1 2.90200356e+02 5.37104904e+02 -2.32484106e+01 | 2.90200356e+02 5.37104904e+02 -2.32484106e+01 2 2.78226482e+02 -4.54187698e+02 -6.36528692e+01 | 2.78226482e+02 -4.54187698e+02 -6.36528692e+01 3 -3.96327604e+02 3.73443979e+02 -2.49382220e+01 | -3.96327604e+02 3.73443979e+02 -2.49382220e+01 4 -1.72099234e+02 -4.56361185e+02 1.11839502e+02 | -1.72099234e+02 -4.56361185e+02 1.11839502e+02 5 2.90200356e+02 5.37104904e+02 -2.32484106e+01 | 2.90200356e+02 5.37104904e+02 -2.32484106e+01 6 2.78226482e+02 -4.54187698e+02 -6.36528692e+01 | 2.78226482e+02 -4.54187698e+02 -6.36528692e+01 7 -3.96327604e+02 3.73443979e+02 -2.49382220e+01 | -3.96327604e+02 3.73443979e+02 -2.49382220e+01 8 -1.72099234e+02 -4.56361185e+02 1.11839502e+02 | -1.72099234e+02 -4.56361185e+02 1.11839502e+02 9 2.90200356e+02 5.37104904e+02 -2.32484106e+01 | 2.90200356e+02 5.37104904e+02 -2.32484106e+01 10 2.78226482e+02 -4.54187698e+02 -6.36528692e+01 | 2.78226482e+02 -4.54187698e+02 -6.36528692e+01 11 -3.96327604e+02 3.73443979e+02 -2.49382220e+01 | -3.96327604e+02 3.73443979e+02 -2.49382220e+01 12 -1.72099234e+02 -4.56361185e+02 1.11839502e+02 | -1.72099234e+02 -4.56361185e+02 1.11839502e+02 13 2.90200356e+02 5.37104904e+02 -2.32484106e+01 | 2.90200356e+02 5.37104904e+02 -2.32484106e+01 14 2.78226482e+02 -4.54187698e+02 -6.36528692e+01 | 2.78226482e+02 -4.54187698e+02 -6.36528692e+01 15 -3.96327604e+02 3.73443979e+02 -2.49382220e+01 | -3.96327604e+02 3.73443979e+02 -2.49382220e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca Cd, PBC = TFF (Configuration in file "config-CaCd-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)) = 84.4050886026854 2^p V(r_1,...,r_N) = 84.40508860268537 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 7.80373461e+01 -5.27883876e+02 -4.17597499e+02 | 7.80373461e+01 -5.27883876e+02 -4.17597499e+02 1 -1.63730553e+02 2.53018920e+02 -1.28476354e+02 | -1.63730553e+02 2.53018920e+02 -1.28476354e+02 2 1.40062544e+02 -2.33068585e+02 2.07327912e+02 | 1.40062544e+02 -2.33068585e+02 2.07327912e+02 3 -5.43693372e+01 5.07933542e+02 3.38745942e+02 | -5.43693372e+01 5.07933542e+02 3.38745942e+02 4 7.80373461e+01 -5.27883876e+02 -4.17597499e+02 | 7.80373461e+01 -5.27883876e+02 -4.17597499e+02 5 -1.63730553e+02 2.53018920e+02 -1.28476354e+02 | -1.63730553e+02 2.53018920e+02 -1.28476354e+02 6 1.40062544e+02 -2.33068585e+02 2.07327912e+02 | 1.40062544e+02 -2.33068585e+02 2.07327912e+02 7 -5.43693372e+01 5.07933542e+02 3.38745942e+02 | -5.43693372e+01 5.07933542e+02 3.38745942e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca Cd, PBC = FTT (Configuration in file "config-CaCd-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)) = 292.50763838072413 2^p V(r_1,...,r_N) = 292.50763838072317 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 -5.30033718e+02 1.96727235e+02 -8.05491834e+01 | -5.30033718e+02 1.96727235e+02 -8.05491834e+01 1 5.23522470e+02 -1.13934382e+02 -8.69657343e+01 | 5.23522470e+02 -1.13934382e+02 -8.69657343e+01 2 3.92426518e+02 -8.05698087e+01 -6.23992175e+01 | 3.92426518e+02 -8.05698087e+01 -6.23992175e+01 3 -3.85915271e+02 -2.22304506e+00 2.29914135e+02 | -3.85915271e+02 -2.22304506e+00 2.29914135e+02 4 -5.30033718e+02 1.96727235e+02 -8.05491834e+01 | -5.30033718e+02 1.96727235e+02 -8.05491834e+01 5 5.23522470e+02 -1.13934382e+02 -8.69657343e+01 | 5.23522470e+02 -1.13934382e+02 -8.69657343e+01 6 3.92426518e+02 -8.05698087e+01 -6.23992175e+01 | 3.92426518e+02 -8.05698087e+01 -6.23992175e+01 7 -3.85915271e+02 -2.22304506e+00 2.29914135e+02 | -3.85915271e+02 -2.22304506e+00 2.29914135e+02 8 -5.30033718e+02 1.96727235e+02 -8.05491834e+01 | -5.30033718e+02 1.96727235e+02 -8.05491834e+01 9 5.23522470e+02 -1.13934382e+02 -8.69657343e+01 | 5.23522470e+02 -1.13934382e+02 -8.69657343e+01 10 3.92426518e+02 -8.05698087e+01 -6.23992175e+01 | 3.92426518e+02 -8.05698087e+01 -6.23992175e+01 11 -3.85915271e+02 -2.22304506e+00 2.29914135e+02 | -3.85915271e+02 -2.22304506e+00 2.29914135e+02 12 -5.30033718e+02 1.96727235e+02 -8.05491834e+01 | -5.30033718e+02 1.96727235e+02 -8.05491834e+01 13 5.23522470e+02 -1.13934382e+02 -8.69657343e+01 | 5.23522470e+02 -1.13934382e+02 -8.69657343e+01 14 3.92426518e+02 -8.05698087e+01 -6.23992175e+01 | 3.92426518e+02 -8.05698087e+01 -6.23992175e+01 15 -3.85915271e+02 -2.22304506e+00 2.29914135e+02 | -3.85915271e+02 -2.22304506e+00 2.29914135e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca Cd, PBC = FTF (Configuration in file "config-CaCd-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)) = 134.6876656861026 2^p V(r_1,...,r_N) = 134.68766568610263 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 -3.23323897e+02 -2.15606501e+02 -3.42141846e+02 | -3.23323897e+02 -2.15606501e+02 -3.42141846e+02 1 5.72163671e+02 1.68194969e+02 -5.12630454e+02 | 5.72163671e+02 1.68194969e+02 -5.12630454e+02 2 3.54947912e+02 -2.95825911e+02 2.96057372e+02 | 3.54947912e+02 -2.95825911e+02 2.96057372e+02 3 -6.03787686e+02 3.43237443e+02 5.58714928e+02 | -6.03787686e+02 3.43237443e+02 5.58714928e+02 4 -3.23323897e+02 -2.15606501e+02 -3.42141846e+02 | -3.23323897e+02 -2.15606501e+02 -3.42141846e+02 5 5.72163671e+02 1.68194969e+02 -5.12630454e+02 | 5.72163671e+02 1.68194969e+02 -5.12630454e+02 6 3.54947912e+02 -2.95825911e+02 2.96057372e+02 | 3.54947912e+02 -2.95825911e+02 2.96057372e+02 7 -6.03787686e+02 3.43237443e+02 5.58714928e+02 | -6.03787686e+02 3.43237443e+02 5.58714928e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca Cd, PBC = FFT (Configuration in file "config-CaCd-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)) = 117.95078048014932 2^p V(r_1,...,r_N) = 117.95078048014936 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 -4.22310230e+02 -7.04368870e+02 -2.20711153e+02 | -4.22310230e+02 -7.04368870e+02 -2.20711153e+02 1 3.38867501e+02 1.92395569e+02 -9.35368884e+01 | 3.38867501e+02 1.92395569e+02 -9.35368884e+01 2 3.87565077e+02 -2.47948496e+02 1.46492460e+02 | 3.87565077e+02 -2.47948496e+02 1.46492460e+02 3 -3.04122348e+02 7.59921798e+02 1.67755582e+02 | -3.04122348e+02 7.59921798e+02 1.67755582e+02 4 -4.22310230e+02 -7.04368870e+02 -2.20711153e+02 | -4.22310230e+02 -7.04368870e+02 -2.20711153e+02 5 3.38867501e+02 1.92395569e+02 -9.35368884e+01 | 3.38867501e+02 1.92395569e+02 -9.35368884e+01 6 3.87565077e+02 -2.47948496e+02 1.46492460e+02 | 3.87565077e+02 -2.47948496e+02 1.46492460e+02 7 -3.04122348e+02 7.59921798e+02 1.67755582e+02 | -3.04122348e+02 7.59921798e+02 1.67755582e+02 ------------------------------------------------------------------------------------------------------------------------ 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.