Model Extended KIM ID = === Verification check vc-periodicity-support start (2019-01-27 20:17:24) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_BOP_WardZhouWong_2012_CdTe__SM_509819366101_000 Supported species : Cd Te random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTT (Configuration in file "config-Cd-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 15.1523569206 2^p V(r_1,...,r_N) = 15.1523569206 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 -1.56473888e+01 -2.65143013e+01 -2.89802225e+01 | -1.56473888e+01 -2.65143013e+01 -2.89802225e+01 1 1.16809426e+01 7.68753327e+00 -7.30271186e+00 | 1.16809426e+01 7.68753327e+00 -7.30271186e+00 2 1.32154902e+01 -1.02282761e+01 1.46479265e+01 | 1.32154902e+01 -1.02282761e+01 1.46479265e+01 3 -9.24904406e+00 2.90550441e+01 2.16350079e+01 | -9.24904406e+00 2.90550441e+01 2.16350079e+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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 20.9312660383 2^p V(r_1,...,r_N) = 20.9312660383 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 -2.17627958e+01 -1.49927924e+01 -1.43087824e+01 | -2.17627958e+01 -1.49927924e+01 -1.43087824e+01 1 1.58242290e+01 1.27720646e+01 -2.00716154e+01 | 1.58242290e+01 1.27720646e+01 -2.00716154e+01 2 2.86667340e+01 -3.11310227e+01 2.50789892e+01 | 2.86667340e+01 -3.11310227e+01 2.50789892e+01 3 -2.27281672e+01 3.33517506e+01 9.30140861e+00 | -2.27281672e+01 3.33517506e+01 9.30140861e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 27.9495440479 2^p V(r_1,...,r_N) = 27.9495440479 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 -2.22714432e+01 -3.02576349e+01 -3.80456340e+01 | -2.22714432e+01 -3.02576349e+01 -3.80456340e+01 1 2.98588128e+01 3.00535725e+01 -1.71534802e+01 | 2.98588128e+01 3.00535725e+01 -1.71534802e+01 2 1.86684722e+01 -2.52041584e+01 2.71153740e+01 | 1.86684722e+01 -2.52041584e+01 2.71153740e+01 3 -2.62558418e+01 2.54082208e+01 2.80837402e+01 | -2.62558418e+01 2.54082208e+01 2.80837402e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 53.1473700839 2^p V(r_1,...,r_N) = 53.1473700839 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 -5.20117817e+01 -4.32265220e+01 -8.34617586e+01 | -5.20117817e+01 -4.32265220e+01 -8.34617586e+01 1 2.51478325e+01 3.05046222e+01 -2.01965050e+01 | 2.51478325e+01 3.05046222e+01 -2.01965050e+01 2 6.33467821e+01 -3.44116275e+01 6.43869263e+01 | 6.33467821e+01 -3.44116275e+01 6.43869263e+01 3 -3.64828328e+01 4.71335273e+01 3.92713373e+01 | -3.64828328e+01 4.71335273e+01 3.92713373e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 26.9033095754 2^p V(r_1,...,r_N) = 26.9033095754 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 -3.09466912e+01 -2.16992081e+01 -2.99168641e+01 | -3.09466912e+01 -2.16992081e+01 -2.99168641e+01 1 2.04712280e+01 2.70823105e+01 -2.29302995e+01 | 2.04712280e+01 2.70823105e+01 -2.29302995e+01 2 2.96313053e+01 -3.10795946e+01 2.76064881e+01 | 2.96313053e+01 -3.10795946e+01 2.76064881e+01 3 -1.91558421e+01 2.56964923e+01 2.52406756e+01 | -1.91558421e+01 2.56964923e+01 2.52406756e+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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 14.8266480334 2^p V(r_1,...,r_N) = 14.8266480334 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 -2.47773783e+01 -2.03118669e+01 -1.48584848e+01 | -2.47773783e+01 -2.03118669e+01 -1.48584848e+01 1 1.59477427e+01 1.99261979e+01 -1.75467412e+01 | 1.59477427e+01 1.99261979e+01 -1.75467412e+01 2 1.77799665e+01 -9.33421867e+00 2.52180711e+01 | 1.77799665e+01 -9.33421867e+00 2.52180711e+01 3 -8.95033093e+00 9.71988767e+00 7.18715490e+00 | -8.95033093e+00 9.71988767e+00 7.18715490e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 47.5146427958 2^p V(r_1,...,r_N) = 47.5146427958 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 -2.45909844e+01 -2.22837591e+01 -3.03731045e+01 | -2.45909844e+01 -2.22837591e+01 -3.03731045e+01 1 3.20321223e+01 3.14867326e+01 -2.68783253e+01 | 3.20321223e+01 3.14867326e+01 -2.68783253e+01 2 6.25942295e+01 -7.10346087e+01 3.63490149e+01 | 6.25942295e+01 -7.10346087e+01 3.63490149e+01 3 -7.00353674e+01 6.18316352e+01 2.09024148e+01 | -7.00353674e+01 6.18316352e+01 2.09024148e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TTT (Configuration in file "config-Te-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 50.3574702923 2^p V(r_1,...,r_N) = 50.3574702923 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 -4.10279924e+01 -2.88972125e+01 -4.75537322e+01 | -4.10279924e+01 -2.88972125e+01 -4.75537322e+01 1 2.97198437e+01 3.50672100e+01 -2.94298051e+01 | 2.97198437e+01 3.50672100e+01 -2.94298051e+01 2 4.79278608e+01 -3.94102953e+01 4.48424808e+01 | 4.79278608e+01 -3.94102953e+01 4.48424808e+01 3 -3.66197121e+01 3.32402978e+01 3.21410565e+01 | -3.66197121e+01 3.32402978e+01 3.21410565e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TTF (Configuration in file "config-Te-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 53.3856607576 2^p V(r_1,...,r_N) = 53.3856607576 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 -3.54969018e+01 -3.08984062e+01 -3.65839391e+01 | -3.54969018e+01 -3.08984062e+01 -3.65839391e+01 1 3.13823691e+01 3.75879655e+01 -3.58442264e+01 | 3.13823691e+01 3.75879655e+01 -3.58442264e+01 2 5.18394563e+01 -4.62293106e+01 4.24659271e+01 | 5.18394563e+01 -4.62293106e+01 4.24659271e+01 3 -4.77249236e+01 3.95397513e+01 2.99622384e+01 | -4.77249236e+01 3.95397513e+01 2.99622384e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TFT (Configuration in file "config-Te-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 32.2363945137 2^p V(r_1,...,r_N) = 32.2363945137 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 -2.13893621e+01 -1.92608396e+01 -1.81794702e+01 | -2.13893621e+01 -1.92608396e+01 -1.81794702e+01 1 2.56573023e+01 2.16972384e+01 -4.05706243e+01 | 2.56573023e+01 2.16972384e+01 -4.05706243e+01 2 2.36912417e+01 -3.21546152e+01 4.07776300e+01 | 2.36912417e+01 -3.21546152e+01 4.07776300e+01 3 -2.79591819e+01 2.97182164e+01 1.79724645e+01 | -2.79591819e+01 2.97182164e+01 1.79724645e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TFF (Configuration in file "config-Te-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 34.0159691052 2^p V(r_1,...,r_N) = 34.0159691052 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 -2.52649622e+01 -4.04330959e+01 -3.35342917e+01 | -2.52649622e+01 -4.04330959e+01 -3.35342917e+01 1 2.58044707e+01 2.10144102e+01 -2.48781396e+01 | 2.58044707e+01 2.10144102e+01 -2.48781396e+01 2 2.05613055e+01 -2.26333592e+01 2.01058739e+01 | 2.05613055e+01 -2.26333592e+01 2.01058739e+01 3 -2.11008141e+01 4.20520449e+01 3.83065573e+01 | -2.11008141e+01 4.20520449e+01 3.83065573e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FTT (Configuration in file "config-Te-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17.6046481062 2^p V(r_1,...,r_N) = 17.6046481062 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 -1.78311901e+01 -1.71269482e+01 -1.62317457e+01 | -1.78311901e+01 -1.71269482e+01 -1.62317457e+01 1 2.63205911e+01 2.06396096e+01 -1.95517163e+01 | 2.63205911e+01 2.06396096e+01 -1.95517163e+01 2 1.12375072e+01 -1.80695019e+01 1.68266920e+01 | 1.12375072e+01 -1.80695019e+01 1.68266920e+01 3 -1.97269081e+01 1.45568405e+01 1.89567700e+01 | -1.97269081e+01 1.45568405e+01 1.89567700e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FTF (Configuration in file "config-Te-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 28.2877001594 2^p V(r_1,...,r_N) = 28.2877001594 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 -1.85840007e+01 -3.57387229e+01 -3.16541280e+01 | -1.85840007e+01 -3.57387229e+01 -3.16541280e+01 1 1.96923576e+01 2.13319772e+01 -2.07999649e+01 | 1.96923576e+01 2.13319772e+01 -2.07999649e+01 2 2.28745915e+01 -1.52829513e+01 1.37056917e+01 | 2.28745915e+01 -1.52829513e+01 1.37056917e+01 3 -2.39829484e+01 2.96896971e+01 3.87484012e+01 | -2.39829484e+01 2.96896971e+01 3.87484012e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FFT (Configuration in file "config-Te-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 72.5654640723 2^p V(r_1,...,r_N) = 72.5654640723 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 -5.07687466e+01 -4.15292746e+01 -4.36874539e+01 | -5.07687466e+01 -4.15292746e+01 -4.36874539e+01 1 4.62297658e+01 2.90867098e+01 -4.93690975e+01 | 4.62297658e+01 2.90867098e+01 -4.93690975e+01 2 5.24685383e+01 -6.11974589e+01 6.18908049e+01 | 5.24685383e+01 -6.11974589e+01 6.18908049e+01 3 -4.79295575e+01 7.36400237e+01 3.11657465e+01 | -4.79295575e+01 7.36400237e+01 3.11657465e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Te, PBC = TTT (Configuration in file "config-CdTe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 44.600530155 2^p V(r_1,...,r_N) = 44.600530155 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 -2.06750610e+01 -1.69976670e+01 -1.67769094e+01 | -2.06750610e+01 -1.69976670e+01 -1.67769094e+01 1 3.00036275e+01 3.44264242e+01 -5.06027362e+01 | 3.00036275e+01 3.44264242e+01 -5.06027362e+01 2 3.54635032e+01 -5.08824554e+01 4.31647584e+01 | 3.54635032e+01 -5.08824554e+01 4.31647584e+01 3 -4.47920697e+01 3.34536982e+01 2.42148872e+01 | -4.47920697e+01 3.34536982e+01 2.42148872e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Te, PBC = TTF (Configuration in file "config-CdTe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 36.1269062327 2^p V(r_1,...,r_N) = 36.1269062327 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 -3.57692158e+01 -2.76523180e+01 -3.04834110e+01 | -3.57692158e+01 -2.76523180e+01 -3.04834110e+01 1 3.22179113e+01 3.10047602e+01 -2.24621248e+01 | 3.22179113e+01 3.10047602e+01 -2.24621248e+01 2 2.71341573e+01 -3.35344867e+01 2.90543044e+01 | 2.71341573e+01 -3.35344867e+01 2.90543044e+01 3 -2.35828528e+01 3.01820445e+01 2.38912315e+01 | -2.35828528e+01 3.01820445e+01 2.38912315e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Te, PBC = TFT (Configuration in file "config-CdTe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 33.7348496263 2^p V(r_1,...,r_N) = 33.7348496263 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 -2.78749581e+01 -2.56716651e+01 -3.47686272e+01 | -2.78749581e+01 -2.56716651e+01 -3.47686272e+01 1 2.64259287e+01 1.76303505e+01 -1.73046401e+01 | 2.64259287e+01 1.76303505e+01 -1.73046401e+01 2 2.93206014e+01 -2.86667813e+01 2.51314704e+01 | 2.93206014e+01 -2.86667813e+01 2.51314704e+01 3 -2.78715720e+01 3.67080959e+01 2.69417968e+01 | -2.78715720e+01 3.67080959e+01 2.69417968e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Te, PBC = TFF (Configuration in file "config-CdTe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10.3254912453 2^p V(r_1,...,r_N) = 10.3254912453 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 -1.41354357e+01 -1.16205201e+01 -1.38116791e+01 | -1.41354357e+01 -1.16205201e+01 -1.38116791e+01 1 1.27005881e+01 1.43297373e+01 -1.10668664e+01 | 1.27005881e+01 1.43297373e+01 -1.10668664e+01 2 1.43539829e+01 -1.28151502e+01 1.10855695e+01 | 1.43539829e+01 -1.28151502e+01 1.10855695e+01 3 -1.29191353e+01 1.01059330e+01 1.37929761e+01 | -1.29191353e+01 1.01059330e+01 1.37929761e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Te, PBC = FTT (Configuration in file "config-CdTe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 7.95918994613 2^p V(r_1,...,r_N) = 7.95918994613 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 -1.35531162e+01 -9.32684534e+00 -8.15810966e+00 | -1.35531162e+01 -9.32684534e+00 -8.15810966e+00 1 1.41288869e+01 8.71559535e+00 -8.00504699e+00 | 1.41288869e+01 8.71559535e+00 -8.00504699e+00 2 1.15682333e+01 -1.17774492e+01 7.62623985e+00 | 1.15682333e+01 -1.17774492e+01 7.62623985e+00 3 -1.21440041e+01 1.23886992e+01 8.53691680e+00 | -1.21440041e+01 1.23886992e+01 8.53691680e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Te, PBC = FTF (Configuration in file "config-CdTe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 24.6960880942 2^p V(r_1,...,r_N) = 24.6960880942 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 -1.99359859e+01 -2.65576962e+01 -3.31636238e+01 | -1.99359859e+01 -2.65576962e+01 -3.31636238e+01 1 1.12758417e+01 1.57854940e+01 -1.41674520e+01 | 1.12758417e+01 1.57854940e+01 -1.41674520e+01 2 3.17886095e+01 -1.52254701e+01 3.42500467e+01 | 3.17886095e+01 -1.52254701e+01 3.42500467e+01 3 -2.31284653e+01 2.59976724e+01 1.30810291e+01 | -2.31284653e+01 2.59976724e+01 1.30810291e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Te, PBC = FFT (Configuration in file "config-CdTe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 27.0937992412 2^p V(r_1,...,r_N) = 27.0937992412 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 -2.19363864e+01 -2.12611418e+01 -1.57943229e+01 | -2.19363864e+01 -2.12611418e+01 -1.57943229e+01 1 1.57301860e+01 3.04862984e+01 -3.44211326e+01 | 1.57301860e+01 3.04862984e+01 -3.44211326e+01 2 2.58738468e+01 -2.34509364e+01 2.31313370e+01 | 2.58738468e+01 -2.34509364e+01 2.31313370e+01 3 -1.96676465e+01 1.42257798e+01 2.70841185e+01 | -1.96676465e+01 1.42257798e+01 2.70841185e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2019-01-27 20:17:41) ===