!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_2013_CdZnTe__SM_010061267051_000 Supported species : Cd Te Zn 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)) = 15.1523583539 2^p V(r_1,...,r_N) = 15.1523583539 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 -1.56474203e+01 -2.65141887e+01 -2.89801733e+01 | -1.56474203e+01 -2.65141887e+01 -2.89801733e+01 1 1.16809055e+01 7.68750391e+00 -7.30266207e+00 | 1.16809055e+01 7.68750391e+00 -7.30266207e+00 2 1.32155065e+01 -1.02282279e+01 1.46479258e+01 | 1.32155065e+01 -1.02282279e+01 1.46479258e+01 3 -9.24899161e+00 2.90549127e+01 2.16349096e+01 | -9.24899161e+00 2.90549127e+01 2.16349096e+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)) = 20.9312685039 2^p V(r_1,...,r_N) = 20.9312685039 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 -2.17627537e+01 -1.49928138e+01 -1.43087310e+01 | -2.17627537e+01 -1.49928138e+01 -1.43087310e+01 1 1.58242443e+01 1.27720828e+01 -2.00716243e+01 | 1.58242443e+01 1.27720828e+01 -2.00716243e+01 2 2.86665322e+01 -3.11308552e+01 2.50789280e+01 | 2.86665322e+01 -3.11308552e+01 2.50789280e+01 3 -2.27280228e+01 3.33515863e+01 9.30142728e+00 | -2.27280228e+01 3.33515863e+01 9.30142728e+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)) = 27.9495480718 2^p V(r_1,...,r_N) = 27.9495480718 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 -2.22714887e+01 -3.02573717e+01 -3.80454430e+01 | -2.22714887e+01 -3.02573717e+01 -3.80454430e+01 1 2.98588102e+01 3.00534830e+01 -1.71534932e+01 | 2.98588102e+01 3.00534830e+01 -1.71534932e+01 2 1.86685507e+01 -2.52041474e+01 2.71154007e+01 | 1.86685507e+01 -2.52041474e+01 2.71154007e+01 3 -2.62558722e+01 2.54080362e+01 2.80835355e+01 | -2.62558722e+01 2.54080362e+01 2.80835355e+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)) = 53.1473839434 2^p V(r_1,...,r_N) = 53.1473839434 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 -5.20116851e+01 -4.32265516e+01 -8.34618309e+01 | -5.20116851e+01 -4.32265516e+01 -8.34618309e+01 1 2.51477887e+01 3.05045836e+01 -2.01965153e+01 | 2.51477887e+01 3.05045836e+01 -2.01965153e+01 2 6.33466988e+01 -3.44115849e+01 6.43869210e+01 | 6.33466988e+01 -3.44115849e+01 6.43869210e+01 3 -3.64828024e+01 4.71335529e+01 3.92714252e+01 | -3.64828024e+01 4.71335529e+01 3.92714252e+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)) = 26.9033129271 2^p V(r_1,...,r_N) = 26.9033129271 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 -3.09467405e+01 -2.16992151e+01 -2.99169229e+01 | -3.09467405e+01 -2.16992151e+01 -2.99169229e+01 1 2.04712391e+01 2.70823030e+01 -2.29303083e+01 | 2.04712391e+01 2.70823030e+01 -2.29303083e+01 2 2.96313352e+01 -3.10795723e+01 2.76065293e+01 | 2.96313352e+01 -3.10795723e+01 2.76065293e+01 3 -1.91558339e+01 2.56964844e+01 2.52407019e+01 | -1.91558339e+01 2.56964844e+01 2.52407019e+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)) = 14.826648903 2^p V(r_1,...,r_N) = 14.826648903 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 -2.47774186e+01 -2.03118909e+01 -1.48585235e+01 | -2.47774186e+01 -2.03118909e+01 -1.48585235e+01 1 1.59477492e+01 1.99261987e+01 -1.75467235e+01 | 1.59477492e+01 1.99261987e+01 -1.75467235e+01 2 1.77800683e+01 -9.33424904e+00 2.52180822e+01 | 1.77800683e+01 -9.33424904e+00 2.52180822e+01 3 -8.95039897e+00 9.71994127e+00 7.18716471e+00 | -8.95039897e+00 9.71994127e+00 7.18716471e+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)) = 47.5146538395 2^p V(r_1,...,r_N) = 47.5146538395 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 -2.45909900e+01 -2.22837674e+01 -3.03731632e+01 | -2.45909900e+01 -2.22837674e+01 -3.03731632e+01 1 3.20320322e+01 3.14865508e+01 -2.68781039e+01 | 3.20320322e+01 3.14865508e+01 -2.68781039e+01 2 6.25944645e+01 -7.10345739e+01 3.63488357e+01 | 6.25944645e+01 -7.10345739e+01 3.63488357e+01 3 -7.00355067e+01 6.18317905e+01 2.09024315e+01 | -7.00355067e+01 6.18317905e+01 2.09024315e+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)) = 50.3574071864 2^p V(r_1,...,r_N) = 50.3574071864 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 -4.10279551e+01 -2.88971198e+01 -4.75534685e+01 | -4.10279551e+01 -2.88971198e+01 -4.75534685e+01 1 2.97198129e+01 3.50670057e+01 -2.94295537e+01 | 2.97198129e+01 3.50670057e+01 -2.94295537e+01 2 4.79277048e+01 -3.94099703e+01 4.48421602e+01 | 4.79277048e+01 -3.94099703e+01 4.48421602e+01 3 -3.66195626e+01 3.32400844e+01 3.21408620e+01 | -3.66195626e+01 3.32400844e+01 3.21408620e+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)) = 53.3855920838 2^p V(r_1,...,r_N) = 53.3855920838 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 -3.54966660e+01 -3.08981949e+01 -3.65837754e+01 | -3.54966660e+01 -3.08981949e+01 -3.65837754e+01 1 3.13822495e+01 3.75880825e+01 -3.58445744e+01 | 3.13822495e+01 3.75880825e+01 -3.58445744e+01 2 5.18394961e+01 -4.62297498e+01 4.24661523e+01 | 5.18394961e+01 -4.62297498e+01 4.24661523e+01 3 -4.77250796e+01 3.95398622e+01 2.99621975e+01 | -4.77250796e+01 3.95398622e+01 2.99621975e+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)) = 32.2363500866 2^p V(r_1,...,r_N) = 32.2363500866 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 -2.13894079e+01 -1.92608575e+01 -1.81795196e+01 | -2.13894079e+01 -1.92608575e+01 -1.81795196e+01 1 2.56573124e+01 2.16973362e+01 -4.05707812e+01 | 2.56573124e+01 2.16973362e+01 -4.05707812e+01 2 2.36909678e+01 -3.21544437e+01 4.07778105e+01 | 2.36909678e+01 -3.21544437e+01 4.07778105e+01 3 -2.79588723e+01 2.97179650e+01 1.79724903e+01 | -2.79588723e+01 2.97179650e+01 1.79724903e+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)) = 34.0159215586 2^p V(r_1,...,r_N) = 34.0159215586 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 -2.52649308e+01 -4.04327951e+01 -3.35340985e+01 | -2.52649308e+01 -4.04327951e+01 -3.35340985e+01 1 2.58047936e+01 2.10142922e+01 -2.48783085e+01 | 2.58047936e+01 2.10142922e+01 -2.48783085e+01 2 2.05614109e+01 -2.26333226e+01 2.01058216e+01 | 2.05614109e+01 -2.26333226e+01 2.01058216e+01 3 -2.11012737e+01 4.20518255e+01 3.83065855e+01 | -2.11012737e+01 4.20518255e+01 3.83065855e+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)) = 17.6046182679 2^p V(r_1,...,r_N) = 17.6046182679 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 -1.78311379e+01 -1.71270225e+01 -1.62318420e+01 | -1.78311379e+01 -1.71270225e+01 -1.62318420e+01 1 2.63205696e+01 2.06393559e+01 -1.95515117e+01 | 2.63205696e+01 2.06393559e+01 -1.95515117e+01 2 1.12374784e+01 -1.80692805e+01 1.68264626e+01 | 1.12374784e+01 -1.80692805e+01 1.68264626e+01 3 -1.97269102e+01 1.45569471e+01 1.89568911e+01 | -1.97269102e+01 1.45569471e+01 1.89568911e+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)) = 28.2876604487 2^p V(r_1,...,r_N) = 28.2876604487 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 -1.85839554e+01 -3.57388761e+01 -3.16543012e+01 | -1.85839554e+01 -3.57388761e+01 -3.16543012e+01 1 1.96923904e+01 2.13318768e+01 -2.07999429e+01 | 1.96923904e+01 2.13318768e+01 -2.07999429e+01 2 2.28746051e+01 -1.52829135e+01 1.37056104e+01 | 2.28746051e+01 -1.52829135e+01 1.37056104e+01 3 -2.39830401e+01 2.96899128e+01 3.87486337e+01 | -2.39830401e+01 2.96899128e+01 3.87486337e+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)) = 72.5653785647 2^p V(r_1,...,r_N) = 72.5653785647 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 -5.07685111e+01 -4.15290728e+01 -4.36872830e+01 | -5.07685111e+01 -4.15290728e+01 -4.36872830e+01 1 4.62296213e+01 2.90865991e+01 -4.93689985e+01 | 4.62296213e+01 2.90865991e+01 -4.93689985e+01 2 5.24684723e+01 -6.11974576e+01 6.18906384e+01 | 5.24684723e+01 -6.11974576e+01 6.18906384e+01 3 -4.79295825e+01 7.36399312e+01 3.11656431e+01 | -4.79295825e+01 7.36399312e+01 3.11656431e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTT (Configuration in file "config-Zn-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)) = 1.44637963966 2^p V(r_1,...,r_N) = 1.44637963966 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 -3.46756677e+00 -1.86712222e+00 -2.02153728e+00 | -3.46756677e+00 -1.86712222e+00 -2.02153728e+00 1 1.49463146e+00 3.93830456e+00 -5.24182424e+00 | 1.49463146e+00 3.93830456e+00 -5.24182424e+00 2 5.63931027e+00 -5.84726409e+00 4.20181770e+00 | 5.63931027e+00 -5.84726409e+00 4.20181770e+00 3 -3.66637495e+00 3.77608175e+00 3.06154382e+00 | -3.66637495e+00 3.77608175e+00 3.06154382e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTF (Configuration in file "config-Zn-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)) = 0.743239885848 2^p V(r_1,...,r_N) = 0.743239885848 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 -3.76408981e+00 -3.47507816e+00 -3.11310420e+00 | -3.76408981e+00 -3.47507816e+00 -3.11310420e+00 1 4.92988646e+00 4.16549198e+00 -3.19514285e+00 | 4.92988646e+00 4.16549198e+00 -3.19514285e+00 2 1.58623058e+00 -2.66776391e+00 2.23002800e+00 | 1.58623058e+00 -2.66776391e+00 2.23002800e+00 3 -2.75202722e+00 1.97735009e+00 4.07821906e+00 | -2.75202722e+00 1.97735009e+00 4.07821906e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFT (Configuration in file "config-Zn-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)) = 1.847161483 2^p V(r_1,...,r_N) = 1.847161483 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 -8.88429408e+00 -5.77537137e+00 -6.90443806e-01 | -8.88429408e+00 -5.77537137e+00 -6.90443806e-01 1 8.16309698e+00 6.68657156e+00 -3.28535261e+00 | 8.16309698e+00 6.68657156e+00 -3.28535261e+00 2 1.58755027e+00 -2.18183186e+00 2.52532860e+00 | 1.58755027e+00 -2.18183186e+00 2.52532860e+00 3 -8.66353171e-01 1.27063166e+00 1.45046781e+00 | -8.66353171e-01 1.27063166e+00 1.45046781e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFF (Configuration in file "config-Zn-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)) = 2.85883122439 2^p V(r_1,...,r_N) = 2.85883122439 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 -5.79524085e+00 -2.31668672e+00 -6.55059788e+00 | -5.79524085e+00 -2.31668672e+00 -6.55059788e+00 1 2.50440173e+00 2.82887875e+00 -1.07271297e+00 | 2.50440173e+00 2.82887875e+00 -1.07271297e+00 2 7.19333259e+00 -6.72426357e+00 5.43899791e+00 | 7.19333259e+00 -6.72426357e+00 5.43899791e+00 3 -3.90249347e+00 6.21207154e+00 2.18431294e+00 | -3.90249347e+00 6.21207154e+00 2.18431294e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTT (Configuration in file "config-Zn-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)) = 2.75679020048 2^p V(r_1,...,r_N) = 2.75679020048 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 -5.77948532e+00 -5.90698802e+00 -7.37264068e+00 | -5.77948532e+00 -5.90698802e+00 -7.37264068e+00 1 1.92811513e+00 2.98119164e+00 -2.78826229e+00 | 1.92811513e+00 2.98119164e+00 -2.78826229e+00 2 7.52227271e+00 -2.04964770e+00 7.26332862e+00 | 7.52227271e+00 -2.04964770e+00 7.26332862e+00 3 -3.67090251e+00 4.97544408e+00 2.89757435e+00 | -3.67090251e+00 4.97544408e+00 2.89757435e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTF (Configuration in file "config-Zn-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)) = -1.57655043356 2^p V(r_1,...,r_N) = -1.57655043356 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 -1.40228787e+00 -1.22495408e+00 -1.96528899e-01 | -1.40228787e+00 -1.22495408e+00 -1.96528899e-01 1 1.50690134e+00 1.30353221e+00 -3.78403228e-01 | 1.50690134e+00 1.30353221e+00 -3.78403228e-01 2 1.15114655e+00 -1.64508148e+00 3.18333283e-01 | 1.15114655e+00 -1.64508148e+00 3.18333283e-01 3 -1.25576002e+00 1.56650335e+00 2.56598843e-01 | -1.25576002e+00 1.56650335e+00 2.56598843e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FFT (Configuration in file "config-Zn-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)) = 0.640531787009 2^p V(r_1,...,r_N) = 0.640531787009 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 -1.97315266e+00 -5.51212195e+00 -6.25376915e+00 | -1.97315266e+00 -5.51212195e+00 -6.25376915e+00 1 1.59857639e+00 1.50980983e+00 -8.80988928e-01 | 1.59857639e+00 1.50980983e+00 -8.80988928e-01 2 1.45509098e+00 -8.38475407e-01 8.27235633e-01 | 1.45509098e+00 -8.38475407e-01 8.27235633e-01 3 -1.08051471e+00 4.84078753e+00 6.30752244e+00 | -1.08051471e+00 4.84078753e+00 6.30752244e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Te Zn, PBC = TTT (Configuration in file "config-CdTeZn-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)) = 3.45035809264 2^p V(r_1,...,r_N) = 3.45035809264 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 -2.06338420e+00 -2.48282866e+00 -2.85932179e+00 | -2.06338420e+00 -2.48282866e+00 -2.85932179e+00 1 3.41982696e+00 3.37053981e+00 -7.40279274e+00 | 3.41982696e+00 3.37053981e+00 -7.40279274e+00 2 9.67272582e+00 -1.04847190e+01 4.99875981e+00 | 9.67272582e+00 -1.04847190e+01 4.99875981e+00 3 -1.10291686e+01 9.59700786e+00 5.26335473e+00 | -1.10291686e+01 9.59700786e+00 5.26335473e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Te Zn, PBC = TTF (Configuration in file "config-CdTeZn-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)) = 14.1680501181 2^p V(r_1,...,r_N) = 14.1680501181 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 -6.32899273e+00 -6.22223368e+00 -4.53767972e+00 | -6.32899273e+00 -6.22223368e+00 -4.53767972e+00 1 1.16419096e+01 1.57923093e+01 -1.91437597e+01 | 1.16419096e+01 1.57923093e+01 -1.91437597e+01 2 1.88894108e+01 -2.47543214e+01 1.21199784e+01 | 1.88894108e+01 -2.47543214e+01 1.21199784e+01 3 -2.42023277e+01 1.51842459e+01 1.15614610e+01 | -2.42023277e+01 1.51842459e+01 1.15614610e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Te Zn, PBC = TFT (Configuration in file "config-CdTeZn-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)) = 4.56445345764 2^p V(r_1,...,r_N) = 4.56445345764 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 -5.93599861e+00 -7.68350536e+00 -6.29824978e+00 | -5.93599861e+00 -7.68350536e+00 -6.29824978e+00 1 6.45293885e+00 3.13364032e+00 -8.63285374e+00 | 6.45293885e+00 3.13364032e+00 -8.63285374e+00 2 6.21090985e+00 -7.86866873e+00 6.26181601e+00 | 6.21090985e+00 -7.86866873e+00 6.26181601e+00 3 -6.72785008e+00 1.24185338e+01 8.66928750e+00 | -6.72785008e+00 1.24185338e+01 8.66928750e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Te Zn, PBC = TFF (Configuration in file "config-CdTeZn-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)) = 5.60233077977 2^p V(r_1,...,r_N) = 5.60233077977 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 -5.99749141e+00 -5.89031741e+00 -5.63464268e+00 | -5.99749141e+00 -5.89031741e+00 -5.63464268e+00 1 5.93818197e+00 7.20694125e+00 -8.53811382e+00 | 5.93818197e+00 7.20694125e+00 -8.53811382e+00 2 1.17653836e+01 -1.00636947e+01 4.80773462e+00 | 1.17653836e+01 -1.00636947e+01 4.80773462e+00 3 -1.17060742e+01 8.74707089e+00 9.36502188e+00 | -1.17060742e+01 8.74707089e+00 9.36502188e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Te Zn, PBC = FTT (Configuration in file "config-CdTeZn-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)) = 6.3596698598 2^p V(r_1,...,r_N) = 6.3596698598 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 -6.53299289e+00 -8.67650053e+00 -2.62340944e+00 | -6.53299289e+00 -8.67650053e+00 -2.62340944e+00 1 9.81850170e+00 8.41362236e+00 -1.60138908e+01 | 9.81850170e+00 8.41362236e+00 -1.60138908e+01 2 4.79496027e+00 -6.34257583e+00 6.51043246e+00 | 4.79496027e+00 -6.34257583e+00 6.51043246e+00 3 -8.08046908e+00 6.60545399e+00 1.21268678e+01 | -8.08046908e+00 6.60545399e+00 1.21268678e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Te Zn, PBC = FTF (Configuration in file "config-CdTeZn-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)) = 7.09039979046 2^p V(r_1,...,r_N) = 7.09039979046 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 -1.45684473e+01 -8.24533840e+00 -1.01582926e+01 | -1.45684473e+01 -8.24533840e+00 -1.01582926e+01 1 1.45251260e+01 1.12412157e+01 -8.08953610e+00 | 1.45251260e+01 1.12412157e+01 -8.08953610e+00 2 5.79361756e+00 -7.72649400e+00 1.21222410e+01 | 5.79361756e+00 -7.72649400e+00 1.21222410e+01 3 -5.75029626e+00 4.73061672e+00 6.12558766e+00 | -5.75029626e+00 4.73061672e+00 6.12558766e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Te Zn, PBC = FFT (Configuration in file "config-CdTeZn-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)) = 23.3528336684 2^p V(r_1,...,r_N) = 23.3528336684 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 -3.13566118e+01 -1.39428138e+01 -2.60645868e+01 | -3.13566118e+01 -1.39428138e+01 -2.60645868e+01 1 2.40505318e+01 2.65923757e+01 -1.58260921e+01 | 2.40505318e+01 2.65923757e+01 -1.58260921e+01 2 1.36619046e+01 -2.39509343e+01 3.24361848e+01 | 1.36619046e+01 -2.39509343e+01 3.24361848e+01 3 -6.35582457e+00 1.13013725e+01 9.45449407e+00 | -6.35582457e+00 1.13013725e+01 9.45449407e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.