!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 Supported species : Cd Hg S Se 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)) = 20.9631738387 2^p V(r_1,...,r_N) = 20.9631738387 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 -1.64942565e+01 -2.22895471e+01 -2.43182085e+01 | -1.64942565e+01 -2.22895471e+01 -2.43182085e+01 1 1.57039124e+01 9.77329787e+00 -1.16456001e+01 | 1.57039124e+01 9.77329787e+00 -1.16456001e+01 2 1.38724599e+01 -1.36075765e+01 1.68132890e+01 | 1.38724599e+01 -1.36075765e+01 1.68132890e+01 3 -1.30821158e+01 2.61238258e+01 1.91505196e+01 | -1.30821158e+01 2.61238258e+01 1.91505196e+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)) = 27.5679929902 2^p V(r_1,...,r_N) = 27.5679929902 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 -2.21775697e+01 -1.73597191e+01 -1.54340562e+01 | -2.21775697e+01 -1.73597191e+01 -1.54340562e+01 1 1.80839995e+01 1.24287028e+01 -2.22683181e+01 | 1.80839995e+01 1.24287028e+01 -2.22683181e+01 2 2.43646497e+01 -2.59655044e+01 2.42596560e+01 | 2.43646497e+01 -2.59655044e+01 2.42596560e+01 3 -2.02710795e+01 3.08965207e+01 1.34427182e+01 | -2.02710795e+01 3.08965207e+01 1.34427182e+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)) = 35.4142411224 2^p V(r_1,...,r_N) = 35.4142411224 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 -2.11917937e+01 -2.63641204e+01 -3.40934614e+01 | -2.11917937e+01 -2.63641204e+01 -3.40934614e+01 1 2.88171662e+01 2.78167186e+01 -1.68871136e+01 | 2.88171662e+01 2.78167186e+01 -1.68871136e+01 2 1.94732989e+01 -2.51171443e+01 2.58850455e+01 | 1.94732989e+01 -2.51171443e+01 2.58850455e+01 3 -2.70986714e+01 2.36645462e+01 2.50955295e+01 | -2.70986714e+01 2.36645462e+01 2.50955295e+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)) = 56.2572618945 2^p V(r_1,...,r_N) = 56.2572618945 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 -4.36781674e+01 -3.74511756e+01 -6.72731776e+01 | -4.36781674e+01 -3.74511756e+01 -6.72731776e+01 1 2.71282357e+01 2.94332763e+01 -2.17035373e+01 | 2.71282357e+01 2.94332763e+01 -2.17035373e+01 2 5.24739580e+01 -3.18211335e+01 5.36131500e+01 | 5.24739580e+01 -3.18211335e+01 5.36131500e+01 3 -3.59240262e+01 3.98390328e+01 3.53635650e+01 | -3.59240262e+01 3.98390328e+01 3.53635650e+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)) = 34.3895969406 2^p V(r_1,...,r_N) = 34.3895969406 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 -2.88651295e+01 -2.07591389e+01 -2.70355871e+01 | -2.88651295e+01 -2.07591389e+01 -2.70355871e+01 1 2.19000087e+01 2.52355055e+01 -2.29835661e+01 | 2.19000087e+01 2.52355055e+01 -2.29835661e+01 2 2.71408310e+01 -2.84281238e+01 2.44397797e+01 | 2.71408310e+01 -2.84281238e+01 2.44397797e+01 3 -2.01757102e+01 2.39517572e+01 2.55793734e+01 | -2.01757102e+01 2.39517572e+01 2.55793734e+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)) = 20.321331594 2^p V(r_1,...,r_N) = 20.321331594 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 -2.15710754e+01 -1.92933379e+01 -1.49916072e+01 | -2.15710754e+01 -1.92933379e+01 -1.49916072e+01 1 1.69776611e+01 1.75279194e+01 -1.91776998e+01 | 1.69776611e+01 1.75279194e+01 -1.91776998e+01 2 1.79538440e+01 -9.90402852e+00 2.31797172e+01 | 1.79538440e+01 -9.90402852e+00 2.31797172e+01 3 -1.33604297e+01 1.16694470e+01 1.09895899e+01 | -1.33604297e+01 1.16694470e+01 1.09895899e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 51.380284866 2^p V(r_1,...,r_N) = 51.380284866 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 -2.35861398e+01 -2.20585640e+01 -3.10930121e+01 | -2.35861398e+01 -2.20585640e+01 -3.10930121e+01 1 3.15224353e+01 2.85583000e+01 -2.55019580e+01 | 3.15224353e+01 2.85583000e+01 -2.55019580e+01 2 5.16914256e+01 -5.81618671e+01 3.37066192e+01 | 5.16914256e+01 -5.81618671e+01 3.37066192e+01 3 -5.96277211e+01 5.16621312e+01 2.28883509e+01 | -5.96277211e+01 5.16621312e+01 2.28883509e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TTT (Configuration in file "config-Hg-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)) = 62.7394674603 2^p V(r_1,...,r_N) = 62.7394674603 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 -4.75321818e+01 -3.22020295e+01 -5.48066793e+01 | -4.75321818e+01 -3.22020295e+01 -5.48066793e+01 1 3.34568924e+01 4.08278584e+01 -3.45608121e+01 | 3.34568924e+01 4.08278584e+01 -3.45608121e+01 2 5.78203959e+01 -4.79741422e+01 5.31208955e+01 | 5.78203959e+01 -4.79741422e+01 5.31208955e+01 3 -4.37451066e+01 3.93483133e+01 3.62465958e+01 | -4.37451066e+01 3.93483133e+01 3.62465958e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TTF (Configuration in file "config-Hg-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)) = 66.9773765857 2^p V(r_1,...,r_N) = 66.9773765857 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 -4.13860670e+01 -3.58542791e+01 -4.06284456e+01 | -4.13860670e+01 -3.58542791e+01 -4.06284456e+01 1 3.66482158e+01 4.49737653e+01 -4.15009547e+01 | 3.66482158e+01 4.49737653e+01 -4.15009547e+01 2 6.55136892e+01 -5.93761929e+01 4.77520831e+01 | 6.55136892e+01 -5.93761929e+01 4.77520831e+01 3 -6.07758380e+01 5.02567067e+01 3.43773172e+01 | -6.07758380e+01 5.02567067e+01 3.43773172e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TFT (Configuration in file "config-Hg-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)) = 42.3453951626 2^p V(r_1,...,r_N) = 42.3453951626 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 -2.36308403e+01 -2.25816891e+01 -2.05083871e+01 | -2.36308403e+01 -2.25816891e+01 -2.05083871e+01 1 2.82466205e+01 2.58617307e+01 -4.65038967e+01 | 2.82466205e+01 2.58617307e+01 -4.65038967e+01 2 2.63324710e+01 -3.79852796e+01 4.70021046e+01 | 2.63324710e+01 -3.79852796e+01 4.70021046e+01 3 -3.09482512e+01 3.47052379e+01 2.00101792e+01 | -3.09482512e+01 3.47052379e+01 2.00101792e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TFF (Configuration in file "config-Hg-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)) = 45.0325627802 2^p V(r_1,...,r_N) = 45.0325627802 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 -2.77431403e+01 -5.02457228e+01 -4.21851020e+01 | -2.77431403e+01 -5.02457228e+01 -4.21851020e+01 1 2.72067753e+01 2.47404423e+01 -2.92690696e+01 | 2.72067753e+01 2.47404423e+01 -2.92690696e+01 2 2.17711878e+01 -2.64243237e+01 2.40886214e+01 | 2.17711878e+01 -2.64243237e+01 2.40886214e+01 3 -2.12348229e+01 5.19296042e+01 4.73655502e+01 | -2.12348229e+01 5.19296042e+01 4.73655502e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FTT (Configuration in file "config-Hg-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)) = 25.6494794512 2^p V(r_1,...,r_N) = 25.6494794512 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 -1.99856045e+01 -1.90598761e+01 -1.81776129e+01 | -1.99856045e+01 -1.90598761e+01 -1.81776129e+01 1 2.89534070e+01 2.33503992e+01 -2.17507412e+01 | 2.89534070e+01 2.33503992e+01 -2.17507412e+01 2 1.26727563e+01 -2.04604886e+01 1.91456002e+01 | 1.26727563e+01 -2.04604886e+01 1.91456002e+01 3 -2.16405588e+01 1.61699654e+01 2.07827539e+01 | -2.16405588e+01 1.61699654e+01 2.07827539e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FTF (Configuration in file "config-Hg-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)) = 37.4784584615 2^p V(r_1,...,r_N) = 37.4784584615 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 -2.07429893e+01 -3.99641001e+01 -3.60738029e+01 | -2.07429893e+01 -3.99641001e+01 -3.60738029e+01 1 2.21361247e+01 2.41687946e+01 -2.42877418e+01 | 2.21361247e+01 2.41687946e+01 -2.42877418e+01 2 2.57449669e+01 -1.74583628e+01 1.59836304e+01 | 2.57449669e+01 -1.74583628e+01 1.59836304e+01 3 -2.71381024e+01 3.32536684e+01 4.43779143e+01 | -2.71381024e+01 3.32536684e+01 4.43779143e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FFT (Configuration in file "config-Hg-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)) = 89.177987534 2^p V(r_1,...,r_N) = 89.177987534 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 -6.02264145e+01 -4.80046143e+01 -5.34599703e+01 | -6.02264145e+01 -4.80046143e+01 -5.34599703e+01 1 5.23076312e+01 3.59660654e+01 -5.99714320e+01 | 5.23076312e+01 3.59660654e+01 -5.99714320e+01 2 6.68951074e+01 -7.96699050e+01 7.86008131e+01 | 6.68951074e+01 -7.96699050e+01 7.86008131e+01 3 -5.89763242e+01 9.17084539e+01 3.48305891e+01 | -5.89763242e+01 9.17084539e+01 3.48305891e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TTT (Configuration in file "config-S-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)) = 67.851745988 2^p V(r_1,...,r_N) = 67.851745988 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 -4.84745168e+01 -3.77459239e+01 -2.94803415e+01 | -4.84745168e+01 -3.77459239e+01 -2.94803415e+01 1 2.79818082e+01 4.75255834e+01 -6.17359088e+01 | 2.79818082e+01 4.75255834e+01 -6.17359088e+01 2 6.02737021e+01 -5.87954740e+01 4.39342174e+01 | 6.02737021e+01 -5.87954740e+01 4.39342174e+01 3 -3.97809934e+01 4.90158146e+01 4.72820330e+01 | -3.97809934e+01 4.90158146e+01 4.72820330e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TTF (Configuration in file "config-S-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)) = 58.3395950078 2^p V(r_1,...,r_N) = 58.3395950078 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 -4.69432524e+01 -3.91140644e+01 -4.10369119e+01 | -4.69432524e+01 -3.91140644e+01 -4.10369119e+01 1 5.31983601e+01 4.76542886e+01 -3.54237619e+01 | 5.31983601e+01 4.76542886e+01 -3.54237619e+01 2 3.35023126e+01 -4.42033562e+01 2.83248500e+01 | 3.35023126e+01 -4.42033562e+01 2.83248500e+01 3 -3.97574203e+01 3.56631320e+01 4.81358238e+01 | -3.97574203e+01 3.56631320e+01 4.81358238e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TFT (Configuration in file "config-S-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)) = 53.0993371276 2^p V(r_1,...,r_N) = 53.0993371276 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 -8.75790760e+01 -6.04300514e+01 -1.60165049e+01 | -8.75790760e+01 -6.04300514e+01 -1.60165049e+01 1 8.12014217e+01 5.64325149e+01 -3.99378908e+01 | 8.12014217e+01 5.64325149e+01 -3.99378908e+01 2 2.16109364e+01 -2.51415357e+01 2.33481415e+01 | 2.16109364e+01 -2.51415357e+01 2.33481415e+01 3 -1.52332821e+01 2.91390721e+01 3.26062542e+01 | -1.52332821e+01 2.91390721e+01 3.26062542e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TFF (Configuration in file "config-S-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)) = 71.738984927 2^p V(r_1,...,r_N) = 71.738984927 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 -4.70378116e+01 -4.51977896e+01 -5.97196907e+01 | -4.70378116e+01 -4.51977896e+01 -5.97196907e+01 1 4.77962914e+01 3.60131561e+01 -3.69058785e+01 | 4.77962914e+01 3.60131561e+01 -3.69058785e+01 2 4.65386225e+01 -5.30406234e+01 4.82058706e+01 | 4.65386225e+01 -5.30406234e+01 4.82058706e+01 3 -4.72971023e+01 6.22252570e+01 4.84196987e+01 | -4.72971023e+01 6.22252570e+01 4.84196987e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FTT (Configuration in file "config-S-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)) = 52.5810487915 2^p V(r_1,...,r_N) = 52.5810487915 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 -2.13901915e+01 -2.87668338e+01 -2.68259164e+01 | -2.13901915e+01 -2.87668338e+01 -2.68259164e+01 1 3.83379189e+01 4.20542669e+01 -6.10925712e+01 | 3.83379189e+01 4.20542669e+01 -6.10925712e+01 2 2.80913973e+01 -5.25527427e+01 5.43279516e+01 | 2.80913973e+01 -5.25527427e+01 5.43279516e+01 3 -4.50391247e+01 3.92653096e+01 3.35905360e+01 | -4.50391247e+01 3.92653096e+01 3.35905360e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FTF (Configuration in file "config-S-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)) = 59.2890573986 2^p V(r_1,...,r_N) = 59.2890573986 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 -4.50705816e+01 -3.19731443e+01 -4.85206388e+01 | -4.50705816e+01 -3.19731443e+01 -4.85206388e+01 1 2.85835972e+01 3.35518402e+01 -3.21656304e+01 | 2.85835972e+01 3.35518402e+01 -3.21656304e+01 2 6.42321784e+01 -4.91448419e+01 3.72211488e+01 | 6.42321784e+01 -4.91448419e+01 3.72211488e+01 3 -4.77451940e+01 4.75661459e+01 4.34651205e+01 | -4.77451940e+01 4.75661459e+01 4.34651205e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FFT (Configuration in file "config-S-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)) = 65.6703163936 2^p V(r_1,...,r_N) = 65.6703163936 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 -3.53694985e+01 -3.64045015e+01 -2.81374103e+01 | -3.53694985e+01 -3.64045015e+01 -2.81374103e+01 1 3.97441527e+01 4.56376311e+01 -6.08980683e+01 | 3.97441527e+01 4.56376311e+01 -6.08980683e+01 2 5.45532389e+01 -5.44223321e+01 3.69295250e+01 | 5.45532389e+01 -5.44223321e+01 3.69295250e+01 3 -5.89278931e+01 4.51892024e+01 5.21059536e+01 | -5.89278931e+01 4.51892024e+01 5.21059536e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TTT (Configuration in file "config-Se-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)) = 64.0469188095 2^p V(r_1,...,r_N) = 64.0469188095 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 -4.08456821e+01 -5.11232999e+01 -6.74186538e+01 | -4.08456821e+01 -5.11232999e+01 -6.74186538e+01 1 2.47693451e+01 3.31173602e+01 -3.39099301e+01 | 2.47693451e+01 3.31173602e+01 -3.39099301e+01 2 6.15883376e+01 -2.89153716e+01 7.24506305e+01 | 6.15883376e+01 -2.89153716e+01 7.24506305e+01 3 -4.55120006e+01 4.69213113e+01 2.88779534e+01 | -4.55120006e+01 4.69213113e+01 2.88779534e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TTF (Configuration in file "config-Se-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)) = 26.1514491273 2^p V(r_1,...,r_N) = 26.1514491273 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 -2.37823173e+01 -2.09292019e+01 -2.36230257e+01 | -2.37823173e+01 -2.09292019e+01 -2.36230257e+01 1 2.76530061e+01 2.31842804e+01 -2.23111367e+01 | 2.76530061e+01 2.31842804e+01 -2.23111367e+01 2 1.73298997e+01 -2.45442897e+01 2.08761585e+01 | 1.73298997e+01 -2.45442897e+01 2.08761585e+01 3 -2.12005885e+01 2.22892112e+01 2.50580039e+01 | -2.12005885e+01 2.22892112e+01 2.50580039e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TFT (Configuration in file "config-Se-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)) = 72.6086730417 2^p V(r_1,...,r_N) = 72.6086730417 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 -4.09286705e+01 -6.59084100e+01 -8.76269472e+01 | -4.09286705e+01 -6.59084100e+01 -8.76269472e+01 1 3.10214734e+01 3.68880242e+01 -3.33906668e+01 | 3.10214734e+01 3.68880242e+01 -3.33906668e+01 2 4.67299313e+01 -4.15281345e+01 3.27488260e+01 | 4.67299313e+01 -4.15281345e+01 3.27488260e+01 3 -3.68227342e+01 7.05485203e+01 8.82687880e+01 | -3.68227342e+01 7.05485203e+01 8.82687880e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TFF (Configuration in file "config-Se-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)) = 50.752170409 2^p V(r_1,...,r_N) = 50.752170409 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 -2.90688867e+01 -3.78147243e+01 -3.00174755e+01 | -2.90688867e+01 -3.78147243e+01 -3.00174755e+01 1 4.36590363e+01 3.57712103e+01 -4.39181860e+01 | 4.36590363e+01 3.57712103e+01 -4.39181860e+01 2 3.22866692e+01 -3.18272024e+01 3.58672647e+01 | 3.22866692e+01 -3.18272024e+01 3.58672647e+01 3 -4.68768188e+01 3.38707164e+01 3.80683968e+01 | -4.68768188e+01 3.38707164e+01 3.80683968e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FTT (Configuration in file "config-Se-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)) = 113.235660182 2^p V(r_1,...,r_N) = 113.235660182 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 -1.13573265e+02 -6.41029143e+01 -9.27405706e+01 | -1.13573265e+02 -6.41029143e+01 -9.27405706e+01 1 5.14419780e+01 8.48613924e+01 -5.64010345e+01 | 5.14419780e+01 8.48613924e+01 -5.64010345e+01 2 1.16742583e+02 -6.42256437e+01 8.64942793e+01 | 1.16742583e+02 -6.42256437e+01 8.64942793e+01 3 -5.46112960e+01 4.34671655e+01 6.26473258e+01 | -5.46112960e+01 4.34671655e+01 6.26473258e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FTF (Configuration in file "config-Se-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)) = 106.069869692 2^p V(r_1,...,r_N) = 106.069869692 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 -1.02770856e+02 -4.96539307e+01 -1.00613335e+02 | -1.02770856e+02 -4.96539307e+01 -1.00613335e+02 1 7.79796888e+01 8.94233907e+01 -3.38623686e+01 | 7.79796888e+01 8.94233907e+01 -3.38623686e+01 2 7.02856783e+01 -8.11641844e+01 7.73490366e+01 | 7.02856783e+01 -8.11641844e+01 7.73490366e+01 3 -4.54945107e+01 4.13947245e+01 5.71266674e+01 | -4.54945107e+01 4.13947245e+01 5.71266674e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FFT (Configuration in file "config-Se-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)) = 85.3294941089 2^p V(r_1,...,r_N) = 85.3294941089 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 -5.62764938e+01 -6.20874381e+01 -8.95916564e+01 | -5.62764938e+01 -6.20874381e+01 -8.95916564e+01 1 4.51247167e+01 4.53508007e+01 -3.72723847e+01 | 4.51247167e+01 4.53508007e+01 -3.72723847e+01 2 5.44348308e+01 -5.49579756e+01 3.70206240e+01 | 5.44348308e+01 -5.49579756e+01 3.70206240e+01 3 -4.32830537e+01 7.16946129e+01 8.98434170e+01 | -4.32830537e+01 7.16946129e+01 8.98434170e+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)) = 96.0711345503 2^p V(r_1,...,r_N) = 96.0711345503 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 -3.28087901e+01 -3.19574161e+01 -3.06566554e+01 | -3.28087901e+01 -3.19574161e+01 -3.06566554e+01 1 1.11390306e+02 3.08921628e+01 -1.12752202e+02 | 1.11390306e+02 3.08921628e+01 -1.12752202e+02 2 3.40266016e+01 -5.06442603e+01 4.26953604e+01 | 3.40266016e+01 -5.06442603e+01 4.26953604e+01 3 -1.12608118e+02 5.17095136e+01 1.00713497e+02 | -1.12608118e+02 5.17095136e+01 1.00713497e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 48.1550998374 2^p V(r_1,...,r_N) = 48.1550998374 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 -2.98164884e+01 -3.54215929e+01 -3.88784244e+01 | -2.98164884e+01 -3.54215929e+01 -3.88784244e+01 1 2.38352213e+01 2.64791314e+01 -2.59488865e+01 | 2.38352213e+01 2.64791314e+01 -2.59488865e+01 2 3.26720883e+01 -2.73065478e+01 2.24853374e+01 | 3.26720883e+01 -2.73065478e+01 2.24853374e+01 3 -2.66908212e+01 3.62490092e+01 4.23419735e+01 | -2.66908212e+01 3.62490092e+01 4.23419735e+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)) = 82.4568528636 2^p V(r_1,...,r_N) = 82.4568528636 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 -5.34888576e+01 -5.24079740e+01 -5.09341212e+01 | -5.34888576e+01 -5.24079740e+01 -5.09341212e+01 1 7.21040513e+01 4.32983093e+01 -4.26772841e+01 | 7.21040513e+01 4.32983093e+01 -4.26772841e+01 2 2.82186162e+01 -4.34280950e+01 5.98742024e+01 | 2.82186162e+01 -4.34280950e+01 5.98742024e+01 3 -4.68338099e+01 5.25377597e+01 3.37372028e+01 | -4.68338099e+01 5.25377597e+01 3.37372028e+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)) = 94.7937171086 2^p V(r_1,...,r_N) = 94.7937171086 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 -3.72209120e+01 -5.22135474e+01 -4.28171417e+01 | -3.72209120e+01 -5.22135474e+01 -4.28171417e+01 1 6.21382364e+01 5.82888772e+01 -7.19215120e+01 | 6.21382364e+01 5.82888772e+01 -7.19215120e+01 2 5.81581470e+01 -5.22228038e+01 5.12912873e+01 | 5.81581470e+01 -5.22228038e+01 5.12912873e+01 3 -8.30754714e+01 4.61474740e+01 6.34473664e+01 | -8.30754714e+01 4.61474740e+01 6.34473664e+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)) = 68.5902320427 2^p V(r_1,...,r_N) = 68.5902320427 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 -4.29672777e+01 -3.36127260e+01 -6.00738261e+01 | -4.29672777e+01 -3.36127260e+01 -6.00738261e+01 1 3.48342551e+01 3.78974130e+01 -2.79942868e+01 | 3.48342551e+01 3.78974130e+01 -2.79942868e+01 2 5.33726694e+01 -4.07493243e+01 5.18844579e+01 | 5.33726694e+01 -4.07493243e+01 5.18844579e+01 3 -4.52396468e+01 3.64646373e+01 3.61836550e+01 | -4.52396468e+01 3.64646373e+01 3.61836550e+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)) = 44.9660473262 2^p V(r_1,...,r_N) = 44.9660473262 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 -2.60534210e+01 -2.85616360e+01 -2.69681528e+01 | -2.60534210e+01 -2.85616360e+01 -2.69681528e+01 1 2.32716512e+01 2.49920048e+01 -3.11485412e+01 | 2.32716512e+01 2.49920048e+01 -3.11485412e+01 2 3.39762351e+01 -2.93478607e+01 3.20148150e+01 | 3.39762351e+01 -2.93478607e+01 3.20148150e+01 3 -3.11944653e+01 3.29174918e+01 2.61018791e+01 | -3.11944653e+01 3.29174918e+01 2.61018791e+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)) = 109.21951151 2^p V(r_1,...,r_N) = 109.21951151 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 -6.57354356e+01 -5.32906065e+01 -9.23287035e+01 | -6.57354356e+01 -5.32906065e+01 -9.23287035e+01 1 4.16890100e+01 4.42010150e+01 -3.94762192e+01 | 4.16890100e+01 4.42010150e+01 -3.94762192e+01 2 1.02584803e+02 -7.15858570e+01 8.43098601e+01 | 1.02584803e+02 -7.15858570e+01 8.43098601e+01 3 -7.85383776e+01 8.06754486e+01 4.74950626e+01 | -7.85383776e+01 8.06754486e+01 4.74950626e+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)) = 8.78752974964 2^p V(r_1,...,r_N) = 8.78752974964 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 -1.14067506e+01 -1.11586809e+01 -1.03996282e+01 | -1.14067506e+01 -1.11586809e+01 -1.03996282e+01 1 1.18012269e+01 9.52241118e+00 -1.21928721e+01 | 1.18012269e+01 9.52241118e+00 -1.21928721e+01 2 1.07361843e+01 -1.14808740e+01 1.03107745e+01 | 1.07361843e+01 -1.14808740e+01 1.03107745e+01 3 -1.11306606e+01 1.31171437e+01 1.22817259e+01 | -1.11306606e+01 1.31171437e+01 1.22817259e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 10.4206557703 2^p V(r_1,...,r_N) = 10.4206557703 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 -8.20962970e+00 -9.80455361e+00 -1.07313775e+01 | -8.20962970e+00 -9.80455361e+00 -1.07313775e+01 1 1.95893038e+01 9.50425615e+00 -1.47748912e+01 | 1.95893038e+01 9.50425615e+00 -1.47748912e+01 2 7.26163553e+00 -1.21260380e+01 1.30493424e+01 | 7.26163553e+00 -1.21260380e+01 1.30493424e+01 3 -1.86413097e+01 1.24263355e+01 1.24569263e+01 | -1.86413097e+01 1.24263355e+01 1.24569263e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 15.3796333133 2^p V(r_1,...,r_N) = 15.3796333133 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 -1.73580415e+01 -2.11649114e+01 -1.36997547e+01 | -1.73580415e+01 -2.11649114e+01 -1.36997547e+01 1 1.68860249e+01 2.42751856e+01 -1.52378081e+01 | 1.68860249e+01 2.42751856e+01 -1.52378081e+01 2 1.51373064e+01 -1.32899877e+01 1.66257399e+01 | 1.51373064e+01 -1.32899877e+01 1.66257399e+01 3 -1.46652898e+01 1.01797136e+01 1.23118229e+01 | -1.46652898e+01 1.01797136e+01 1.23118229e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 20.3642886943 2^p V(r_1,...,r_N) = 20.3642886943 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 -1.64543790e+01 -1.37921514e+01 -1.78308271e+01 | -1.64543790e+01 -1.37921514e+01 -1.78308271e+01 1 2.44840815e+01 2.23611744e+01 -2.49710940e+01 | 2.44840815e+01 2.23611744e+01 -2.49710940e+01 2 8.25955302e+00 -2.58253931e+01 3.33476692e+01 | 8.25955302e+00 -2.58253931e+01 3.33476692e+01 3 -1.62892555e+01 1.72563701e+01 9.45425190e+00 | -1.62892555e+01 1.72563701e+01 9.45425190e+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)) = 10.8772625034 2^p V(r_1,...,r_N) = 10.8772625034 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 -8.97190423e+00 -1.16072396e+01 -1.08671885e+01 | -8.97190423e+00 -1.16072396e+01 -1.08671885e+01 1 7.06400176e+00 6.87959543e+00 -9.88189998e+00 | 7.06400176e+00 6.87959543e+00 -9.88189998e+00 2 2.37585919e+01 -1.31468650e+01 1.13562638e+01 | 2.37585919e+01 -1.31468650e+01 1.13562638e+01 3 -2.18506894e+01 1.78745092e+01 9.39282469e+00 | -2.18506894e+01 1.78745092e+01 9.39282469e+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)) = 2.3783262015 2^p V(r_1,...,r_N) = 2.3783262015 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 -7.28738675e+00 -4.37817820e+00 -5.86206354e+00 | -7.28738675e+00 -4.37817820e+00 -5.86206354e+00 1 7.08777398e+00 7.95877680e+00 -6.50432537e+00 | 7.08777398e+00 7.95877680e+00 -6.50432537e+00 2 3.96180825e+00 -8.25166281e+00 7.23861346e+00 | 3.96180825e+00 -8.25166281e+00 7.23861346e+00 3 -3.76219548e+00 4.67106421e+00 5.12777544e+00 | -3.76219548e+00 4.67106421e+00 5.12777544e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 9.23536192373 2^p V(r_1,...,r_N) = 9.23536192373 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 -1.14094416e+01 -1.86031576e+01 -1.06026841e+01 | -1.14094416e+01 -1.86031576e+01 -1.06026841e+01 1 1.37059476e+01 1.23013416e+01 -1.06717889e+01 | 1.37059476e+01 1.23013416e+01 -1.06717889e+01 2 8.47722719e+00 -6.56262290e+00 8.35214190e+00 | 8.47722719e+00 -6.56262290e+00 8.35214190e+00 3 -1.07737332e+01 1.28644389e+01 1.29223311e+01 | -1.07737332e+01 1.28644389e+01 1.29223311e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = TTT (Configuration in file "config-CdHgSSeTeZn-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)) = 905.680371225 2^p V(r_1,...,r_N) = 905.680371225 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 -1.57160704e+01 -1.69599976e+01 -2.65807143e+01 | -1.57160704e+01 -1.69599976e+01 -2.65807143e+01 1 -2.23549045e+01 -2.85102792e+01 -7.97863851e+01 | -2.23549045e+01 -2.85102792e+01 -7.97863851e+01 2 6.60954199e+00 -8.82741279e+01 -4.54891261e+01 | 6.60954199e+00 -8.82741279e+01 -4.54891261e+01 3 -6.52053282e+01 -8.48674390e+00 -1.84217477e+01 | -6.52053282e+01 -8.48674390e+00 -1.84217477e+01 4 5.17668017e+00 -1.88728650e+01 -2.30411758e+01 | 5.17668017e+00 -1.88728650e+01 -2.30411758e+01 5 3.84466252e+01 -2.13474330e+01 -5.38101218e+01 | 3.84466252e+01 -2.13474330e+01 -5.38101218e+01 6 2.83583325e+01 -4.24651984e+01 -1.50908234e+01 | 2.83583325e+01 -4.24651984e+01 -1.50908234e+01 7 3.36925154e+01 -5.73234849e+01 -5.60872079e+01 | 3.36925154e+01 -5.73234849e+01 -5.60872079e+01 8 -6.81096441e+01 -8.93305311e+00 -6.54432107e+01 | -6.81096441e+01 -8.93305311e+00 -6.54432107e+01 9 -2.83036093e+00 4.26815931e+01 -5.07607948e+01 | -2.83036093e+00 4.26815931e+01 -5.07607948e+01 10 -3.37192642e+01 2.87237894e+01 -4.15193701e+01 | -3.37192642e+01 2.87237894e+01 -4.15193701e+01 11 -1.03937854e+02 7.32070832e+01 -3.19474932e+01 | -1.03937854e+02 7.32070832e+01 -3.19474932e+01 12 -5.33985356e-01 1.84800561e+01 -1.06517144e+02 | -5.33985356e-01 1.84800561e+01 -1.06517144e+02 13 1.95470335e+01 2.99900105e+01 -2.58961386e+01 | 1.95470335e+01 2.99900105e+01 -2.58961386e+01 14 1.26147542e+02 1.70724371e+01 -4.33997660e+01 | 1.26147542e+02 1.70724371e+01 -4.33997660e+01 15 1.83721148e+01 1.03553606e+02 -2.96980914e+00 | 1.83721148e+01 1.03553606e+02 -2.96980914e+00 16 -4.01185102e+01 -3.73526725e+01 1.36559812e+01 | -4.01185102e+01 -3.73526725e+01 1.36559812e+01 17 -6.08581992e+01 -2.27159891e+01 2.62669073e+01 | -6.08581992e+01 -2.27159891e+01 2.62669073e+01 18 -1.09039814e+01 -7.06191161e+01 4.98622864e+01 | -1.09039814e+01 -7.06191161e+01 4.98622864e+01 19 -7.84853420e+01 -2.67191315e+01 6.03134732e+01 | -7.84853420e+01 -2.67191315e+01 6.03134732e+01 20 1.17093226e+01 -8.98066549e+01 1.28231266e+01 | 1.17093226e+01 -8.98066549e+01 1.28231266e+01 21 8.88908648e+01 -3.91922209e+01 4.40732828e+01 | 8.88908648e+01 -3.91922209e+01 4.40732828e+01 22 2.00510902e+01 -2.12019798e+01 2.16286521e+01 | 2.00510902e+01 -2.12019798e+01 2.16286521e+01 23 3.97900169e+01 1.07758913e+01 7.75011635e+01 | 3.97900169e+01 1.07758913e+01 7.75011635e+01 24 -5.43710859e+01 8.23004912e+00 1.88236742e+01 | -5.43710859e+01 8.23004912e+00 1.88236742e+01 25 3.17681787e+01 7.69800283e+01 4.86842890e+01 | 3.17681787e+01 7.69800283e+01 4.86842890e+01 26 9.41530551e+00 2.32441668e+01 7.03059999e+01 | 9.41530551e+00 2.32441668e+01 7.03059999e+01 27 -2.52415022e+01 4.24122500e+01 3.89021081e+01 | -2.52415022e+01 4.24122500e+01 3.89021081e+01 28 2.59797042e+01 3.83192510e+01 1.13579493e+02 | 2.59797042e+01 3.83192510e+01 1.13579493e+02 29 5.39829007e+01 5.05411621e+01 3.19749215e+01 | 5.39829007e+01 5.05411621e+01 3.19749215e+01 30 2.78933295e+01 -3.68145216e-01 4.02376510e+01 | 2.78933295e+01 -3.68145216e-01 4.02376510e+01 31 -3.44506563e+00 3.49377186e+01 1.81280192e+01 | -3.44506563e+00 3.49377186e+01 1.81280192e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = TTF (Configuration in file "config-CdHgSSeTeZn-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)) = 1060.0332576 2^p V(r_1,...,r_N) = 1060.0332576 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 -2.58818433e+01 -1.96902319e+01 -1.83173883e+01 | -2.58818433e+01 -1.96902319e+01 -1.83173883e+01 1 -3.77753049e+01 -2.34032339e+01 -1.17371334e+02 | -3.77753049e+01 -2.34032339e+01 -1.17371334e+02 2 -5.69676347e+01 -1.24322890e+02 1.92769717e+01 | -5.69676347e+01 -1.24322890e+02 1.92769717e+01 3 -8.85946617e+01 -1.71619240e+01 1.23003214e+01 | -8.85946617e+01 -1.71619240e+01 1.23003214e+01 4 3.04764013e+01 -9.58304767e+01 -7.94380203e+01 | 3.04764013e+01 -9.58304767e+01 -7.94380203e+01 5 5.01445665e+01 -5.64379642e+00 -6.26256320e+01 | 5.01445665e+01 -5.64379642e+00 -6.26256320e+01 6 6.09727720e+01 -5.72804631e+01 -2.46043320e+01 | 6.09727720e+01 -5.72804631e+01 -2.46043320e+01 7 2.56417761e+01 -5.70175573e+01 -2.32769983e+01 | 2.56417761e+01 -5.70175573e+01 -2.32769983e+01 8 -5.90491191e+01 -1.73827032e+01 -5.67556644e+01 | -5.90491191e+01 -1.73827032e+01 -5.67556644e+01 9 -3.49775144e+01 8.17599326e+01 -7.35922128e+01 | -3.49775144e+01 8.17599326e+01 -7.35922128e+01 10 -4.60116098e+01 4.78095001e+01 1.32310042e+01 | -4.60116098e+01 4.78095001e+01 1.32310042e+01 11 -4.81079829e+01 6.07600004e+01 2.24981233e+01 | -4.81079829e+01 6.07600004e+01 2.24981233e+01 12 1.99558240e+01 1.46202900e+01 -1.03106590e+02 | 1.99558240e+01 1.46202900e+01 -1.03106590e+02 13 4.72752175e+01 3.31355511e+01 -4.57331492e+01 | 4.72752175e+01 3.31355511e+01 -4.57331492e+01 14 1.69814469e+02 1.15679755e+01 -2.98390099e+01 | 1.69814469e+02 1.15679755e+01 -2.98390099e+01 15 1.07199783e+01 1.05985932e+02 -4.21010215e+01 | 1.07199783e+01 1.05985932e+02 -4.21010215e+01 16 -4.06856274e+01 -3.31432939e+01 2.40010942e+00 | -4.06856274e+01 -3.31432939e+01 2.40010942e+00 17 -4.78324609e+01 -1.70740995e+01 2.18976207e+01 | -4.78324609e+01 -1.70740995e+01 2.18976207e+01 18 -7.30973121e+00 -3.14028361e+01 3.44934520e+01 | -7.30973121e+00 -3.14028361e+01 3.44934520e+01 19 -1.92779667e+01 4.76543808e-01 2.13366791e+01 | -1.92779667e+01 4.76543808e-01 2.13366791e+01 20 9.53498669e+00 -7.66208853e+01 4.06735470e+01 | 9.53498669e+00 -7.66208853e+01 4.06735470e+01 21 8.67374673e+01 -1.44977682e+01 4.72277264e+01 | 8.67374673e+01 -1.44977682e+01 4.72277264e+01 22 1.57283414e+01 -1.18358347e+01 3.14348329e+01 | 1.57283414e+01 -1.18358347e+01 3.14348329e+01 23 -3.20061444e+00 -2.15611416e+01 6.21619682e+01 | -3.20061444e+00 -2.15611416e+01 6.21619682e+01 24 -3.78718880e+01 -1.82097177e+00 1.85034537e+01 | -3.78718880e+01 -1.82097177e+00 1.85034537e+01 25 -7.25811036e+01 1.01339632e+02 2.21997706e+01 | -7.25811036e+01 1.01339632e+02 2.21997706e+01 26 -6.29883826e+01 -3.29152209e+01 7.13460098e+01 | -6.29883826e+01 -3.29152209e+01 7.13460098e+01 27 -2.63079660e+01 1.52663345e+01 1.79130084e+01 | -2.63079660e+01 1.52663345e+01 1.79130084e+01 28 -1.20746140e+01 -1.76288563e+01 -5.10234196e+01 | -1.20746140e+01 -1.76288563e+01 -5.10234196e+01 29 1.23458273e+02 1.06996660e+02 4.16809324e+01 | 1.23458273e+02 1.06996660e+02 4.16809324e+01 30 1.08423270e+02 -2.81601049e+01 9.09905102e+01 | 1.08423270e+02 -2.81601049e+01 9.09905102e+01 31 -3.13873176e+01 1.24675937e+02 1.36218731e+02 | -3.13873176e+01 1.24675937e+02 1.36218731e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = TFT (Configuration in file "config-CdHgSSeTeZn-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)) = 822.132460602 2^p V(r_1,...,r_N) = 822.132460602 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 -8.55907550e+00 -2.01756814e+01 -1.04977191e+01 | -8.55907550e+00 -2.01756814e+01 -1.04977191e+01 1 -6.39139889e+00 -3.26022603e+01 -5.42912306e+01 | -6.39139889e+00 -3.26022603e+01 -5.42912306e+01 2 -4.31541903e+01 -5.30187526e+01 -2.95321772e+01 | -4.31541903e+01 -5.30187526e+01 -2.95321772e+01 3 -4.13267476e+01 -1.80746418e+01 -1.76997988e+01 | -4.13267476e+01 -1.80746418e+01 -1.76997988e+01 4 -1.43990420e+00 -4.25930707e+01 -5.88214830e+01 | -1.43990420e+00 -4.25930707e+01 -5.88214830e+01 5 5.37881078e+01 2.11116718e+01 -6.81922426e+01 | 5.37881078e+01 2.11116718e+01 -6.81922426e+01 6 4.71800727e+01 -5.78533987e+01 7.33677986e+00 | 4.71800727e+01 -5.78533987e+01 7.33677986e+00 7 2.32507336e+00 -3.83611685e+00 -6.21413907e+00 | 2.32507336e+00 -3.83611685e+00 -6.21413907e+00 8 -5.20055429e+01 1.81366404e+01 -3.70032217e+01 | -5.20055429e+01 1.81366404e+01 -3.70032217e+01 9 -5.31485402e+00 3.43903392e+01 -2.68070801e+01 | -5.31485402e+00 3.43903392e+01 -2.68070801e+01 10 -2.88957624e+01 1.74075369e+01 -2.27474351e+01 | -2.88957624e+01 1.74075369e+01 -2.27474351e+01 11 -2.74048982e+01 2.65098614e+01 -7.64023104e+00 | -2.74048982e+01 2.65098614e+01 -7.64023104e+00 12 2.56685626e+01 1.59871608e+01 -6.88747337e+01 | 2.56685626e+01 1.59871608e+01 -6.88747337e+01 13 1.94227218e+01 1.66521394e+01 -1.91335872e+01 | 1.94227218e+01 1.66521394e+01 -1.91335872e+01 14 7.61264304e+01 2.98651987e+01 -4.61270032e+01 | 7.61264304e+01 2.98651987e+01 -4.61270032e+01 15 4.79448232e+00 7.95722925e+01 -1.11820671e+01 | 4.79448232e+00 7.95722925e+01 -1.11820671e+01 16 -4.51621983e+01 -5.87150165e+01 -2.68723843e+00 | -4.51621983e+01 -5.87150165e+01 -2.68723843e+00 17 -1.39178041e+01 -3.19763287e+01 -7.68642227e+00 | -1.39178041e+01 -3.19763287e+01 -7.68642227e+00 18 -8.49633989e+00 -4.51657552e+01 5.13498563e+01 | -8.49633989e+00 -4.51657552e+01 5.13498563e+01 19 -8.41935737e+01 -4.56430038e+01 9.87690552e+01 | -8.41935737e+01 -4.56430038e+01 9.87690552e+01 20 1.88174849e+01 -8.59780910e+01 3.18067414e+01 | 1.88174849e+01 -8.59780910e+01 3.18067414e+01 21 8.42288732e+01 -2.88194324e+01 2.71440515e+01 | 8.42288732e+01 -2.88194324e+01 2.71440515e+01 22 1.98752509e+01 -2.38391709e+01 1.83605256e+01 | 1.98752509e+01 -2.38391709e+01 1.83605256e+01 23 2.54303525e+01 -2.37599296e+01 6.93926581e+01 | 2.54303525e+01 -2.37599296e+01 6.93926581e+01 24 -1.10079010e+02 3.19789011e+01 -2.20218589e+01 | -1.10079010e+02 3.19789011e+01 -2.20218589e+01 25 1.66741770e+01 7.81851097e+01 -3.10552878e+01 | 1.66741770e+01 7.81851097e+01 -3.10552878e+01 26 -7.29222088e+00 3.06289139e+01 8.17011136e+01 | -7.29222088e+00 3.06289139e+01 8.17011136e+01 27 -3.62581751e+01 3.71538502e+01 5.84088504e+01 | -3.62581751e+01 3.71538502e+01 5.84088504e+01 28 2.86135890e+01 4.21698648e+01 7.66526347e+00 | 2.86135890e+01 4.21698648e+01 7.66526347e+00 29 3.00614976e+01 4.58722803e+01 -1.95424706e+00 | 3.00614976e+01 4.58722803e+01 -1.95424706e+00 30 5.00452280e+01 1.66719073e+00 5.11117561e+01 | 5.00452280e+01 1.66719073e+00 5.11117561e+01 31 1.68397924e+01 4.47616988e+01 4.71225523e+01 | 1.68397924e+01 4.47616988e+01 4.71225523e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = TFF (Configuration in file "config-CdHgSSeTeZn-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)) = 1083.09002057 2^p V(r_1,...,r_N) = 1083.09002057 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 -2.95789128e+01 -4.36961104e+01 -2.36533736e+01 | -2.95789128e+01 -4.36961104e+01 -2.36533736e+01 1 5.31996500e+00 -4.27388090e+00 -8.67671973e+01 | 5.31996500e+00 -4.27388090e+00 -8.67671973e+01 2 1.00900802e+01 -8.04375994e+01 -3.78660942e+01 | 1.00900802e+01 -8.04375994e+01 -3.78660942e+01 3 -9.88351561e+01 -1.88956016e+01 -1.44633224e+01 | -9.88351561e+01 -1.88956016e+01 -1.44633224e+01 4 -8.48431100e+01 -3.41126253e+01 -1.48766783e+02 | -8.48431100e+01 -3.41126253e+01 -1.48766783e+02 5 1.06985021e+02 -8.38719509e+01 -8.22934721e+01 | 1.06985021e+02 -8.38719509e+01 -8.22934721e+01 6 1.46900845e+02 -4.75291066e+01 7.01003371e+01 | 1.46900845e+02 -4.75291066e+01 7.01003371e+01 7 2.30080145e+01 -6.76455637e+01 -2.41218411e+01 | 2.30080145e+01 -6.76455637e+01 -2.41218411e+01 8 -2.74391957e+01 3.59760561e+01 -5.10124907e+01 | -2.74391957e+01 3.59760561e+01 -5.10124907e+01 9 -3.50384443e+01 4.30404963e+01 -5.03803568e+01 | -3.50384443e+01 4.30404963e+01 -5.03803568e+01 10 -5.98030020e+01 3.23889814e+01 -2.98790112e+01 | -5.98030020e+01 3.23889814e+01 -2.98790112e+01 11 -3.27475048e+01 3.16443654e+01 -9.59063961e+00 | -3.27475048e+01 3.16443654e+01 -9.59063961e+00 12 -5.59234877e+01 3.31578604e+01 -2.00654409e+02 | -5.59234877e+01 3.31578604e+01 -2.00654409e+02 13 3.95310847e+01 5.71115621e+01 -2.90219502e+01 | 3.95310847e+01 5.71115621e+01 -2.90219502e+01 14 1.88245057e+02 -2.34684599e+01 4.51412162e+01 | 1.88245057e+02 -2.34684599e+01 4.51412162e+01 15 -2.07904877e+01 1.56976783e+02 -1.22486971e+01 | -2.07904877e+01 1.56976783e+02 -1.22486971e+01 16 -8.83990567e+01 -5.20755842e+01 3.22784532e+01 | -8.83990567e+01 -5.20755842e+01 3.22784532e+01 17 -2.88825791e+01 -3.69560960e+01 3.58071979e+01 | -2.88825791e+01 -3.69560960e+01 3.58071979e+01 18 -7.81509560e+00 -4.91936898e+01 5.49250471e+01 | -7.81509560e+00 -4.91936898e+01 5.49250471e+01 19 -4.56449026e+01 9.87084230e-01 5.93075499e+01 | -4.56449026e+01 9.87084230e-01 5.93075499e+01 20 -1.87682396e+01 -8.58810416e+01 1.72887972e+01 | -1.87682396e+01 -8.58810416e+01 1.72887972e+01 21 1.04930172e+02 -5.27858246e+00 2.79405691e+01 | 1.04930172e+02 -5.27858246e+00 2.79405691e+01 22 3.29158116e+01 -3.55484930e+01 3.35580782e+01 | 3.29158116e+01 -3.55484930e+01 3.35580782e+01 23 1.97850391e+01 -1.30832384e+01 5.01525077e+01 | 1.97850391e+01 -1.30832384e+01 5.01525077e+01 24 -9.48184487e+01 3.28704768e+01 3.93177329e+01 | -9.48184487e+01 3.28704768e+01 3.93177329e+01 25 -5.13649269e+01 9.11894599e+01 4.13369833e+01 | -5.13649269e+01 9.11894599e+01 4.13369833e+01 26 -2.48740989e+01 9.87962420e+00 7.46812451e+01 | -2.48740989e+01 9.87962420e+00 7.46812451e+01 27 -1.98757021e+01 1.83362806e+01 2.07438297e+01 | -1.98757021e+01 1.83362806e+01 2.07438297e+01 28 2.83414303e-01 2.31610139e+01 6.16559555e+01 | 2.83414303e-01 2.31610139e+01 6.16559555e+01 29 9.14439068e+01 7.27606882e+01 3.18925696e+01 | 9.14439068e+01 7.27606882e+01 3.18925696e+01 30 5.10465831e+01 -5.13054916e+00 5.77526880e+01 | 5.10465831e+01 -5.13054916e+00 5.77526880e+01 31 4.95735772e+00 4.75974411e+01 4.68388811e+01 | 4.95735772e+00 4.75974411e+01 4.68388811e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = FTT (Configuration in file "config-CdHgSSeTeZn-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)) = 950.146117513 2^p V(r_1,...,r_N) = 950.146117513 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 -3.29478822e+01 -3.46497803e+01 -2.16416854e+01 | -3.29478822e+01 -3.46497803e+01 -2.16416854e+01 1 -6.87622954e+01 -5.92155675e+01 -1.43267783e+02 | -6.87622954e+01 -5.92155675e+01 -1.43267783e+02 2 -2.14202621e+01 -1.00149056e+02 3.87371461e-01 | -2.14202621e+01 -1.00149056e+02 3.87371461e-01 3 -1.10627807e+02 -3.85155681e+01 1.68767581e+01 | -1.10627807e+02 -3.85155681e+01 1.68767581e+01 4 4.09214457e+01 -1.04193074e+02 -7.30391213e+01 | 4.09214457e+01 -1.04193074e+02 -7.30391213e+01 5 6.05909449e+01 -2.04113135e+00 -5.19814749e+01 | 6.05909449e+01 -2.04113135e+00 -5.19814749e+01 6 6.30501104e+01 -6.70854347e+01 -6.95831913e+00 | 6.30501104e+01 -6.70854347e+01 -6.95831913e+00 7 5.50138214e+01 -1.72729255e+01 -9.24534819e+00 | 5.50138214e+01 -1.72729255e+01 -9.24534819e+00 8 -7.93409291e+01 2.46113711e+01 -7.11883915e+01 | -7.93409291e+01 2.46113711e+01 -7.11883915e+01 9 -5.99241956e+00 5.97172105e+01 -3.99604701e+01 | -5.99241956e+00 5.97172105e+01 -3.99604701e+01 10 -3.49797944e+01 5.19016726e+01 1.15650753e+01 | -3.49797944e+01 5.19016726e+01 1.15650753e+01 11 -5.52771722e+01 6.56497380e+01 1.39020155e+01 | -5.52771722e+01 6.56497380e+01 1.39020155e+01 12 7.58289726e+01 6.87792812e+01 -7.94782478e+01 | 7.58289726e+01 6.87792812e+01 -7.94782478e+01 13 1.84969179e+01 1.49941952e+01 -1.11851818e+01 | 1.84969179e+01 1.49941952e+01 -1.11851818e+01 14 7.19473602e+01 3.01033116e+01 -1.63442217e+01 | 7.19473602e+01 3.01033116e+01 -1.63442217e+01 15 2.59592849e+01 7.52408518e+01 -9.84116247e+00 | 2.59592849e+01 7.52408518e+01 -9.84116247e+00 16 -4.99530371e+01 -2.94814292e+01 -2.06926899e+01 | -4.99530371e+01 -2.94814292e+01 -2.06926899e+01 17 -4.98793312e+01 -3.50042976e+01 3.30650016e+01 | -4.98793312e+01 -3.50042976e+01 3.30650016e+01 18 -2.80735317e+01 -3.16919728e+01 8.90289831e+01 | -2.80735317e+01 -3.16919728e+01 8.90289831e+01 19 -2.86567100e+01 -4.60672531e+00 2.46270263e+01 | -2.86567100e+01 -4.60672531e+00 2.46270263e+01 20 3.02303493e+01 -7.31508591e+01 -1.58201936e+01 | 3.02303493e+01 -7.31508591e+01 -1.58201936e+01 21 9.41905908e+01 -1.24834146e+01 -2.18678251e+01 | 9.41905908e+01 -1.24834146e+01 -2.18678251e+01 22 3.32982215e+01 -6.57100839e+01 3.91805025e+01 | 3.32982215e+01 -6.57100839e+01 3.91805025e+01 23 7.15510848e+00 -4.02203364e+01 8.20839229e+01 | 7.15510848e+00 -4.02203364e+01 8.20839229e+01 24 -6.47018608e+01 1.51599748e+01 2.42549479e+01 | -6.47018608e+01 1.51599748e+01 2.42549479e+01 25 -4.88371932e+01 6.57876942e+01 -1.49345483e+01 | -4.88371932e+01 6.57876942e+01 -1.49345483e+01 26 -5.53123511e+01 1.52389369e+01 7.53085243e+01 | -5.53123511e+01 1.52389369e+01 7.53085243e+01 27 -2.48816129e+01 1.36835435e+01 1.74887092e+01 | -2.48816129e+01 1.36835435e+01 1.74887092e+01 28 3.91730204e+01 7.79788280e+01 3.34285735e+01 | 3.91730204e+01 7.79788280e+01 3.34285735e+01 29 6.55869304e+01 4.40850124e+01 -1.39639679e+01 | 6.55869304e+01 4.40850124e+01 -1.39639679e+01 30 6.10871505e+01 4.64988795e+01 7.00927358e+01 | 6.10871505e+01 4.64988795e+01 7.00927358e+01 31 1.71139603e+01 4.60411554e+01 9.01204844e+01 | 1.71139603e+01 4.60411554e+01 9.01204844e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = FTF (Configuration in file "config-CdHgSSeTeZn-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)) = 887.463975301 2^p V(r_1,...,r_N) = 887.463975301 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 -2.31244491e+01 -3.29908217e+01 -2.56584875e+01 | -2.31244491e+01 -3.29908217e+01 -2.56584875e+01 1 -1.97256568e+01 -3.58654846e+01 -9.61904419e+01 | -1.97256568e+01 -3.58654846e+01 -9.61904419e+01 2 -4.36793735e+01 -1.16996626e+02 -2.70153812e+01 | -4.36793735e+01 -1.16996626e+02 -2.70153812e+01 3 -7.28978960e+01 -2.17984570e+01 4.53579875e+00 | -7.28978960e+01 -2.17984570e+01 4.53579875e+00 4 2.23196038e+01 -5.96775167e+01 -4.59452895e+01 | 2.23196038e+01 -5.96775167e+01 -4.59452895e+01 5 5.78028657e+01 -1.22979196e+01 -3.88124323e+01 | 5.78028657e+01 -1.22979196e+01 -3.88124323e+01 6 6.02440232e+01 -7.07216944e+01 -3.37753961e+01 | 6.02440232e+01 -7.07216944e+01 -3.37753961e+01 7 4.05647987e+01 -3.41660470e+01 -4.81430583e+00 | 4.05647987e+01 -3.41660470e+01 -4.81430583e+00 8 -8.95618472e+01 2.45803788e+01 -1.06809431e+02 | -8.95618472e+01 2.45803788e+01 -1.06809431e+02 9 -1.07607962e+01 4.70517209e+01 -5.92393403e+01 | -1.07607962e+01 4.70517209e+01 -5.92393403e+01 10 -2.27715151e+01 2.51171876e+01 3.02921791e+00 | -2.27715151e+01 2.51171876e+01 3.02921791e+00 11 -7.18177024e+01 6.11208127e+01 -2.25818140e+01 | -7.18177024e+01 6.11208127e+01 -2.25818140e+01 12 4.80728817e+01 1.68399484e+01 -1.43107079e+02 | 4.80728817e+01 1.68399484e+01 -1.43107079e+02 13 1.42271477e+01 5.98294769e+01 -5.38511111e+01 | 1.42271477e+01 5.98294769e+01 -5.38511111e+01 14 6.82725336e+01 -2.54477546e+01 2.42780802e+01 | 6.82725336e+01 -2.54477546e+01 2.42780802e+01 15 4.42945659e+01 1.26327784e+02 7.52726406e+00 | 4.42945659e+01 1.26327784e+02 7.52726406e+00 16 -3.76833116e+01 -3.17286864e+01 2.25778148e+01 | -3.76833116e+01 -3.17286864e+01 2.25778148e+01 17 -4.06924884e+01 -2.51106999e+01 3.93811096e+01 | -4.06924884e+01 -2.51106999e+01 3.93811096e+01 18 -4.35657167e+01 -4.13345930e+01 8.20700069e+01 | -4.35657167e+01 -4.13345930e+01 8.20700069e+01 19 -2.92626781e+01 -1.29996592e+01 2.61987135e+01 | -2.92626781e+01 -1.29996592e+01 2.61987135e+01 20 1.36876290e+01 -7.60310938e+01 7.25410777e+00 | 1.36876290e+01 -7.60310938e+01 7.25410777e+00 21 8.48278825e+01 2.75491994e+01 4.01269663e+01 | 8.48278825e+01 2.75491994e+01 4.01269663e+01 22 2.93355692e+01 -2.10997128e+01 1.70168161e+01 | 2.93355692e+01 -2.10997128e+01 1.70168161e+01 23 1.96132721e+01 2.27789609e+00 8.00737789e+01 | 1.96132721e+01 2.27789609e+00 8.00737789e+01 24 -9.43589851e+01 -9.04354782e+00 4.38923894e+01 | -9.43589851e+01 -9.04354782e+00 4.38923894e+01 25 1.39569328e+01 1.11582288e+02 5.49083614e+01 | 1.39569328e+01 1.11582288e+02 5.49083614e+01 26 1.61106994e+00 1.71885065e+01 5.69194777e+01 | 1.61106994e+00 1.71885065e+01 5.69194777e+01 27 -1.39582530e+01 2.25787930e+01 3.14367199e+01 | -1.39582530e+01 2.25787930e+01 3.14367199e+01 28 3.31876822e+01 2.49355096e+01 4.13438461e+01 | 3.31876822e+01 2.49355096e+01 4.13438461e+01 29 3.84874141e+01 3.81433622e+01 2.95503626e+01 | 3.84874141e+01 3.81433622e+01 2.95503626e+01 30 2.17967127e+01 1.74633667e+00 2.32233149e+01 | 2.17967127e+01 1.74633667e+00 2.32233149e+01 31 1.55808458e+00 2.04411140e+01 2.24563629e+01 | 1.55808458e+00 2.04411140e+01 2.24563629e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = FFT (Configuration in file "config-CdHgSSeTeZn-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)) = 824.387045132 2^p V(r_1,...,r_N) = 824.387045132 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 -3.33010612e+01 -3.58256981e+01 -2.91666797e+01 | -3.33010612e+01 -3.58256981e+01 -2.91666797e+01 1 -9.17367961e+00 -1.08925975e+01 -5.87669053e+01 | -9.17367961e+00 -1.08925975e+01 -5.87669053e+01 2 -2.68209727e+01 -4.34574168e+01 2.20457522e+01 | -2.68209727e+01 -4.34574168e+01 2.20457522e+01 3 -7.66780796e+01 -2.31471957e+01 -1.25618308e+01 | -7.66780796e+01 -2.31471957e+01 -1.25618308e+01 4 3.39649698e+01 -3.56070459e+01 -4.84710591e+01 | 3.39649698e+01 -3.56070459e+01 -4.84710591e+01 5 4.35430368e+01 -1.79875296e+01 -5.28604332e+01 | 4.35430368e+01 -1.79875296e+01 -5.28604332e+01 6 3.38715562e+01 -3.81594368e+01 -1.70000080e+01 | 3.38715562e+01 -3.81594368e+01 -1.70000080e+01 7 1.13746510e+01 -2.21279820e+01 -3.32618548e+01 | 1.13746510e+01 -2.21279820e+01 -3.32618548e+01 8 -4.68770166e+01 1.82096821e+01 -4.39476474e+01 | -4.68770166e+01 1.82096821e+01 -4.39476474e+01 9 -9.45224719e+00 3.18625863e+01 -4.17867881e+01 | -9.45224719e+00 3.18625863e+01 -4.17867881e+01 10 -2.19887927e+01 1.27431816e+01 -9.60018244e+00 | -2.19887927e+01 1.27431816e+01 -9.60018244e+00 11 -4.23271333e+01 6.67912484e+01 -1.16830118e+01 | -4.23271333e+01 6.67912484e+01 -1.16830118e+01 12 2.67339459e+01 2.42814839e+01 -8.41270527e+01 | 2.67339459e+01 2.42814839e+01 -8.41270527e+01 13 3.07592573e+01 2.42920670e+01 -2.29867715e+01 | 3.07592573e+01 2.42920670e+01 -2.29867715e+01 14 7.67765532e+01 2.11166071e+01 -1.61606700e+01 | 7.67765532e+01 2.11166071e+01 -1.61606700e+01 15 7.50846669e+00 8.42193112e+01 -2.83328193e+01 | 7.50846669e+00 8.42193112e+01 -2.83328193e+01 16 -4.32419700e+01 -6.20725539e+01 5.71376199e+00 | -4.32419700e+01 -6.20725539e+01 5.71376199e+00 17 -1.56029576e+01 -2.51258810e+01 2.77464855e+01 | -1.56029576e+01 -2.51258810e+01 2.77464855e+01 18 4.30987575e+01 -6.12608572e+01 2.39978759e+01 | 4.30987575e+01 -6.12608572e+01 2.39978759e+01 19 -6.08072320e+01 7.84910099e+00 4.56711016e+01 | -6.08072320e+01 7.84910099e+00 4.56711016e+01 20 -2.09739588e+00 -8.39569346e+01 6.13266639e+00 | -2.09739588e+00 -8.39569346e+01 6.13266639e+00 21 6.66463466e+01 3.06706585e+01 -4.67863757e+01 | 6.66463466e+01 3.06706585e+01 -4.67863757e+01 22 3.58446325e+01 -1.05614765e+02 9.88036382e+01 | 3.58446325e+01 -1.05614765e+02 9.88036382e+01 23 -4.02499673e+00 -1.59327187e+01 7.17234452e+01 | -4.02499673e+00 -1.59327187e+01 7.17234452e+01 24 -6.98462001e+01 2.14350847e+00 -1.11217476e+01 | -6.98462001e+01 2.14350847e+00 -1.11217476e+01 25 -2.63925959e+01 5.17537680e+01 9.38561812e+00 | -2.63925959e+01 5.17537680e+01 9.38561812e+00 26 2.16249759e+01 4.38468815e-01 9.19155348e+01 | 2.16249759e+01 4.38468815e-01 9.19155348e+01 27 -4.60497840e+01 6.08356422e+01 1.69891630e+01 | -4.60497840e+01 6.08356422e+01 1.69891630e+01 28 2.83814241e+00 3.34459555e+01 2.80077015e+01 | 2.83814241e+00 3.34459555e+01 2.80077015e+01 29 6.61853398e+01 3.85079973e+01 -7.29365241e-01 | 6.61853398e+01 3.85079973e+01 -7.29365241e-01 30 2.60231980e+01 1.65107062e+01 4.15983953e+01 | 2.60231980e+01 1.65107062e+01 4.15983953e+01 31 7.88828566e+00 5.54966396e+01 7.96200632e+01 | 7.88828566e+00 5.54966396e+01 7.96200632e+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.