!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_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)) = 22.0469921617 2^p V(r_1,...,r_N) = 22.0469921617 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 -1.24382103e+01 -1.51851254e+01 -1.64928171e+01 | -1.24382103e+01 -1.51851254e+01 -1.64928171e+01 1 1.26758882e+01 7.76247819e+00 -9.66899126e+00 | 1.26758882e+01 7.76247819e+00 -9.66899126e+00 2 1.02294468e+01 -1.07026090e+01 1.28485499e+01 | 1.02294468e+01 -1.07026090e+01 1.28485499e+01 3 -1.04671247e+01 1.81252563e+01 1.33132585e+01 | -1.04671247e+01 1.81252563e+01 1.33132585e+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)) = 27.0227000075 2^p V(r_1,...,r_N) = 27.0227000075 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 -1.59471881e+01 -1.28664144e+01 -1.12990761e+01 | -1.59471881e+01 -1.28664144e+01 -1.12990761e+01 1 1.33756985e+01 8.82789822e+00 -1.64344488e+01 | 1.33756985e+01 8.82789822e+00 -1.64344488e+01 2 1.64249567e+01 -1.73447223e+01 1.72775960e+01 | 1.64249567e+01 -1.73447223e+01 1.72775960e+01 3 -1.38534671e+01 2.13832385e+01 1.04559289e+01 | -1.38534671e+01 2.13832385e+01 1.04559289e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 32.7326157326 2^p V(r_1,...,r_N) = 32.7326157326 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 -1.46403167e+01 -1.76841874e+01 -2.30946225e+01 | -1.46403167e+01 -1.76841874e+01 -2.30946225e+01 1 1.99483829e+01 1.90379834e+01 -1.17547812e+01 | 1.99483829e+01 1.90379834e+01 -1.17547812e+01 2 1.37821603e+01 -1.75531402e+01 1.78925891e+01 | 1.37821603e+01 -1.75531402e+01 1.78925891e+01 3 -1.90902266e+01 1.61993442e+01 1.69568146e+01 | -1.90902266e+01 1.61993442e+01 1.69568146e+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)) = 46.2416554611 2^p V(r_1,...,r_N) = 46.2416554611 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 -2.80931965e+01 -2.46941425e+01 -4.24034925e+01 | -2.80931965e+01 -2.46941425e+01 -4.24034925e+01 1 1.91215909e+01 2.02358799e+01 -1.52231369e+01 | 1.91215909e+01 2.02358799e+01 -1.52231369e+01 2 3.32954897e+01 -2.12940467e+01 3.42731659e+01 | 3.32954897e+01 -2.12940467e+01 3.42731659e+01 3 -2.43238841e+01 2.57523093e+01 2.33534635e+01 | -2.43238841e+01 2.57523093e+01 2.33534635e+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)) = 32.0201967409 2^p V(r_1,...,r_N) = 32.0201967409 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 -1.98159074e+01 -1.43750825e+01 -1.83820386e+01 | -1.98159074e+01 -1.43750825e+01 -1.83820386e+01 1 1.56167266e+01 1.73454091e+01 -1.61178940e+01 | 1.56167266e+01 1.73454091e+01 -1.61178940e+01 2 1.85395794e+01 -1.94389906e+01 1.65129181e+01 | 1.85395794e+01 -1.94389906e+01 1.65129181e+01 3 -1.43403986e+01 1.64686639e+01 1.79870145e+01 | -1.43403986e+01 1.64686639e+01 1.79870145e+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)) = 21.3955796532 2^p V(r_1,...,r_N) = 21.3955796532 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 -1.47771261e+01 -1.39704808e+01 -1.10934978e+01 | -1.47771261e+01 -1.39704808e+01 -1.10934978e+01 1 1.30091602e+01 1.20871068e+01 -1.47192693e+01 | 1.30091602e+01 1.20871068e+01 -1.47192693e+01 2 1.32419824e+01 -7.46158961e+00 1.62499023e+01 | 1.32419824e+01 -7.46158961e+00 1.62499023e+01 3 -1.14740166e+01 9.34496366e+00 9.56286482e+00 | -1.14740166e+01 9.34496366e+00 9.56286482e+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)) = 42.9745792052 2^p V(r_1,...,r_N) = 42.9745792052 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 -1.61320886e+01 -1.52163614e+01 -2.17375187e+01 | -1.61320886e+01 -1.52163614e+01 -2.17375187e+01 1 2.16086899e+01 1.92794452e+01 -1.74248643e+01 | 2.16086899e+01 1.92794452e+01 -1.74248643e+01 2 3.24395928e+01 -3.67665220e+01 2.30303654e+01 | 3.24395928e+01 -3.67665220e+01 2.30303654e+01 3 -3.79161940e+01 3.27034381e+01 1.61320176e+01 | -3.79161940e+01 3.27034381e+01 1.61320176e+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)) = 30.9919096899 2^p V(r_1,...,r_N) = 30.9919096899 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 -2.15342586e+01 -1.51675976e+01 -2.47823270e+01 | -2.15342586e+01 -1.51675976e+01 -2.47823270e+01 1 1.66738525e+01 1.90087321e+01 -1.67777077e+01 | 1.66738525e+01 1.90087321e+01 -1.67777077e+01 2 2.56419516e+01 -2.16833099e+01 2.37877238e+01 | 2.56419516e+01 -2.16833099e+01 2.37877238e+01 3 -2.07815455e+01 1.78421754e+01 1.77723109e+01 | -2.07815455e+01 1.78421754e+01 1.77723109e+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)) = 32.791665742 2^p V(r_1,...,r_N) = 32.791665742 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 -1.88992972e+01 -1.69413694e+01 -1.94819771e+01 | -1.88992972e+01 -1.69413694e+01 -1.94819771e+01 1 1.74777882e+01 2.04760185e+01 -1.97829224e+01 | 1.74777882e+01 2.04760185e+01 -1.97829224e+01 2 2.87292350e+01 -2.59942429e+01 2.21537890e+01 | 2.87292350e+01 -2.59942429e+01 2.21537890e+01 3 -2.73077260e+01 2.24595937e+01 1.71111104e+01 | -2.73077260e+01 2.24595937e+01 1.71111104e+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)) = 21.3933669347 2^p V(r_1,...,r_N) = 21.3933669347 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 -1.27048592e+01 -1.15124247e+01 -1.06573937e+01 | -1.27048592e+01 -1.15124247e+01 -1.06573937e+01 1 1.44652826e+01 1.17835858e+01 -2.12014036e+01 | 1.44652826e+01 1.17835858e+01 -2.12014036e+01 2 1.31615563e+01 -1.68604675e+01 2.16350011e+01 | 1.31615563e+01 -1.68604675e+01 2.16350011e+01 3 -1.49219796e+01 1.65893065e+01 1.02237963e+01 | -1.49219796e+01 1.65893065e+01 1.02237963e+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)) = 22.3843216962 2^p V(r_1,...,r_N) = 22.3843216962 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 -1.45098003e+01 -2.22399040e+01 -1.87975621e+01 | -1.45098003e+01 -2.22399040e+01 -1.87975621e+01 1 1.39565767e+01 1.21173956e+01 -1.39807536e+01 | 1.39565767e+01 1.21173956e+01 -1.39807536e+01 2 1.19540489e+01 -1.30641803e+01 1.19222989e+01 | 1.19540489e+01 -1.30641803e+01 1.19222989e+01 3 -1.14008252e+01 2.31866888e+01 2.08560168e+01 | -1.14008252e+01 2.31866888e+01 2.08560168e+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)) = 13.1574510433 2^p V(r_1,...,r_N) = 13.1574510433 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 -1.04729181e+01 -9.51312124e+00 -1.03019551e+01 | -1.04729181e+01 -9.51312124e+00 -1.03019551e+01 1 1.38478444e+01 1.12263741e+01 -1.04667407e+01 | 1.38478444e+01 1.12263741e+01 -1.04667407e+01 2 7.72561251e+00 -1.07148805e+01 1.02970193e+01 | 7.72561251e+00 -1.07148805e+01 1.02970193e+01 3 -1.11005388e+01 9.00162770e+00 1.04716766e+01 | -1.11005388e+01 9.00162770e+00 1.04716766e+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)) = 18.9730417152 2^p V(r_1,...,r_N) = 18.9730417152 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 -1.07440202e+01 -1.85027561e+01 -1.64617714e+01 | -1.07440202e+01 -1.85027561e+01 -1.64617714e+01 1 1.06706079e+01 1.29798907e+01 -1.23536523e+01 | 1.06706079e+01 1.29798907e+01 -1.23536523e+01 2 1.33976057e+01 -9.62907383e+00 8.83273697e+00 | 1.33976057e+01 -9.62907383e+00 8.83273697e+00 3 -1.33241935e+01 1.51519392e+01 1.99826867e+01 | -1.33241935e+01 1.51519392e+01 1.99826867e+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)) = 43.1078336734 2^p V(r_1,...,r_N) = 43.1078336734 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 -2.76946531e+01 -2.21327554e+01 -2.36662135e+01 | -2.76946531e+01 -2.21327554e+01 -2.36662135e+01 1 2.46955277e+01 1.64759807e+01 -2.70530393e+01 | 2.46955277e+01 1.64759807e+01 -2.70530393e+01 2 2.90635505e+01 -3.45535729e+01 3.46747066e+01 | 2.90635505e+01 -3.45535729e+01 3.46747066e+01 3 -2.60644252e+01 4.02103475e+01 1.60445462e+01 | -2.60644252e+01 4.02103475e+01 1.60445462e+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)) = 29.3547169356 2^p V(r_1,...,r_N) = 29.3547169356 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 -1.19899795e+01 -1.14649209e+01 -1.15942217e+01 | -1.19899795e+01 -1.14649209e+01 -1.15942217e+01 1 1.51793179e+01 2.02224392e+01 -2.77971662e+01 | 1.51793179e+01 2.02224392e+01 -2.77971662e+01 2 1.71207475e+01 -2.67972042e+01 2.54338354e+01 | 1.71207475e+01 -2.67972042e+01 2.54338354e+01 3 -2.03100859e+01 1.80396859e+01 1.39575524e+01 | -2.03100859e+01 1.80396859e+01 1.39575524e+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)) = 25.5477018793 2^p V(r_1,...,r_N) = 25.5477018793 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 -1.70232620e+01 -1.62157451e+01 -1.61106473e+01 | -1.70232620e+01 -1.62157451e+01 -1.61106473e+01 1 1.61762591e+01 1.71451147e+01 -1.20326545e+01 | 1.61762591e+01 1.71451147e+01 -1.20326545e+01 2 1.39351870e+01 -1.97240001e+01 1.48246133e+01 | 1.39351870e+01 -1.97240001e+01 1.48246133e+01 3 -1.30881840e+01 1.87946304e+01 1.33186886e+01 | -1.30881840e+01 1.87946304e+01 1.33186886e+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)) = 23.6633561156 2^p V(r_1,...,r_N) = 23.6633561156 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 -1.34477410e+01 -1.46074436e+01 -1.88930780e+01 | -1.34477410e+01 -1.46074436e+01 -1.88930780e+01 1 1.39580139e+01 1.08952679e+01 -1.13068178e+01 | 1.39580139e+01 1.08952679e+01 -1.13068178e+01 2 1.28754362e+01 -1.54730761e+01 1.43232287e+01 | 1.28754362e+01 -1.54730761e+01 1.43232287e+01 3 -1.33857091e+01 1.91852519e+01 1.58766671e+01 | -1.33857091e+01 1.91852519e+01 1.58766671e+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)) = 11.0579432338 2^p V(r_1,...,r_N) = 11.0579432338 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 -8.09371303e+00 -7.25910302e+00 -9.74275631e+00 | -8.09371303e+00 -7.25910302e+00 -9.74275631e+00 1 7.57052542e+00 9.27357185e+00 -8.38358909e+00 | 7.57052542e+00 9.27357185e+00 -8.38358909e+00 2 8.53560605e+00 -8.52512217e+00 8.02699653e+00 | 8.53560605e+00 -8.52512217e+00 8.02699653e+00 3 -8.01241844e+00 6.51065334e+00 1.00993489e+01 | -8.01241844e+00 6.51065334e+00 1.00993489e+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)) = 8.41054014196 2^p V(r_1,...,r_N) = 8.41054014196 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 -7.88907829e+00 -5.92147496e+00 -7.47361419e+00 | -7.88907829e+00 -5.92147496e+00 -7.47361419e+00 1 7.93721362e+00 5.84591690e+00 -7.52404227e+00 | 7.93721362e+00 5.84591690e+00 -7.52404227e+00 2 6.51266259e+00 -7.48622043e+00 7.59194105e+00 | 6.51266259e+00 -7.48622043e+00 7.59194105e+00 3 -6.56079792e+00 7.56177849e+00 7.40571541e+00 | -6.56079792e+00 7.56177849e+00 7.40571541e+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)) = 18.8797006882 2^p V(r_1,...,r_N) = 18.8797006882 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 -1.06105857e+01 -1.40398304e+01 -1.75411824e+01 | -1.06105857e+01 -1.40398304e+01 -1.75411824e+01 1 7.61390347e+00 9.95603444e+00 -1.10023314e+01 | 7.61390347e+00 9.95603444e+00 -1.10023314e+01 2 1.56305154e+01 -8.10493316e+00 1.95398421e+01 | 1.56305154e+01 -8.10493316e+00 1.95398421e+01 3 -1.26338332e+01 1.21887291e+01 9.00367169e+00 | -1.26338332e+01 1.21887291e+01 9.00367169e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 19.6694269411 2^p V(r_1,...,r_N) = 19.6694269411 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 -1.20917948e+01 -1.42583496e+01 -9.86733788e+00 | -1.20917948e+01 -1.42583496e+01 -9.86733788e+00 1 8.66216821e+00 1.63403656e+01 -1.54846203e+01 | 8.66216821e+00 1.63403656e+01 -1.54846203e+01 2 1.41240368e+01 -1.26299054e+01 1.04441203e+01 | 1.41240368e+01 -1.26299054e+01 1.04441203e+01 3 -1.06944102e+01 1.05478894e+01 1.49078379e+01 | -1.06944102e+01 1.05478894e+01 1.49078379e+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.