Model Extended KIM ID = === Verification check vc-periodicity-support start (2019-07-11 07:44:42) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 Supported species : Au Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTT (Configuration in file "config-Au-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 430.5576822862506 2^p V(r_1,...,r_N) = 430.55768228625067 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 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 | 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 1 -3.38525501e+01 1.31553816e+01 1.06932634e+01 | -3.38525501e+01 1.31553816e+01 1.06932634e+01 2 -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 | -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 3 2.26170165e+01 9.74206197e+00 1.05224980e+01 | 2.26170165e+01 9.74206197e+00 1.05224980e+01 4 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 | 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 5 -3.38525501e+01 1.31553816e+01 1.06932634e+01 | -3.38525501e+01 1.31553816e+01 1.06932634e+01 6 -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 | -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 7 2.26170165e+01 9.74206197e+00 1.05224980e+01 | 2.26170165e+01 9.74206197e+00 1.05224980e+01 8 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 | 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 9 -3.38525501e+01 1.31553816e+01 1.06932634e+01 | -3.38525501e+01 1.31553816e+01 1.06932634e+01 10 -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 | -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 11 2.26170165e+01 9.74206197e+00 1.05224980e+01 | 2.26170165e+01 9.74206197e+00 1.05224980e+01 12 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 | 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 13 -3.38525501e+01 1.31553816e+01 1.06932634e+01 | -3.38525501e+01 1.31553816e+01 1.06932634e+01 14 -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 | -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 15 2.26170165e+01 9.74206197e+00 1.05224980e+01 | 2.26170165e+01 9.74206197e+00 1.05224980e+01 16 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 | 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 17 -3.38525501e+01 1.31553816e+01 1.06932634e+01 | -3.38525501e+01 1.31553816e+01 1.06932634e+01 18 -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 | -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 19 2.26170165e+01 9.74206197e+00 1.05224980e+01 | 2.26170165e+01 9.74206197e+00 1.05224980e+01 20 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 | 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 21 -3.38525501e+01 1.31553816e+01 1.06932634e+01 | -3.38525501e+01 1.31553816e+01 1.06932634e+01 22 -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 | -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 23 2.26170165e+01 9.74206197e+00 1.05224980e+01 | 2.26170165e+01 9.74206197e+00 1.05224980e+01 24 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 | 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 25 -3.38525501e+01 1.31553816e+01 1.06932634e+01 | -3.38525501e+01 1.31553816e+01 1.06932634e+01 26 -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 | -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 27 2.26170165e+01 9.74206197e+00 1.05224980e+01 | 2.26170165e+01 9.74206197e+00 1.05224980e+01 28 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 | 1.61228487e+01 -2.15930553e+01 -6.49941001e+00 29 -3.38525501e+01 1.31553816e+01 1.06932634e+01 | -3.38525501e+01 1.31553816e+01 1.06932634e+01 30 -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 | -4.88731517e+00 -1.30438830e+00 -1.47163513e+01 31 2.26170165e+01 9.74206197e+00 1.05224980e+01 | 2.26170165e+01 9.74206197e+00 1.05224980e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTF (Configuration in file "config-Au-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 148.57295762188042 2^p V(r_1,...,r_N) = 148.5729576218805 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 -7.66861877e+00 -1.84793634e+01 -2.92414515e+01 | -7.66861877e+00 -1.84793634e+01 -2.92414515e+01 1 1.69440378e+01 2.34967135e+01 -3.64472644e+01 | 1.69440378e+01 2.34967135e+01 -3.64472644e+01 2 -1.29972179e+00 -1.98433078e+01 3.39602077e+01 | -1.29972179e+00 -1.98433078e+01 3.39602077e+01 3 -7.97569725e+00 1.48259577e+01 3.17285082e+01 | -7.97569725e+00 1.48259577e+01 3.17285082e+01 4 -7.66861877e+00 -1.84793634e+01 -2.92414515e+01 | -7.66861877e+00 -1.84793634e+01 -2.92414515e+01 5 1.69440378e+01 2.34967135e+01 -3.64472644e+01 | 1.69440378e+01 2.34967135e+01 -3.64472644e+01 6 -1.29972179e+00 -1.98433078e+01 3.39602077e+01 | -1.29972179e+00 -1.98433078e+01 3.39602077e+01 7 -7.97569725e+00 1.48259577e+01 3.17285082e+01 | -7.97569725e+00 1.48259577e+01 3.17285082e+01 8 -7.66861877e+00 -1.84793634e+01 -2.92414515e+01 | -7.66861877e+00 -1.84793634e+01 -2.92414515e+01 9 1.69440378e+01 2.34967135e+01 -3.64472644e+01 | 1.69440378e+01 2.34967135e+01 -3.64472644e+01 10 -1.29972179e+00 -1.98433078e+01 3.39602077e+01 | -1.29972179e+00 -1.98433078e+01 3.39602077e+01 11 -7.97569725e+00 1.48259577e+01 3.17285082e+01 | -7.97569725e+00 1.48259577e+01 3.17285082e+01 12 -7.66861877e+00 -1.84793634e+01 -2.92414515e+01 | -7.66861877e+00 -1.84793634e+01 -2.92414515e+01 13 1.69440378e+01 2.34967135e+01 -3.64472644e+01 | 1.69440378e+01 2.34967135e+01 -3.64472644e+01 14 -1.29972179e+00 -1.98433078e+01 3.39602077e+01 | -1.29972179e+00 -1.98433078e+01 3.39602077e+01 15 -7.97569725e+00 1.48259577e+01 3.17285082e+01 | -7.97569725e+00 1.48259577e+01 3.17285082e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFT (Configuration in file "config-Au-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 211.88803953331177 2^p V(r_1,...,r_N) = 211.888039533312 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 -3.32141592e+01 -3.75617656e+01 1.52840592e+01 | -3.32141592e+01 -3.75617656e+01 1.52840592e+01 1 3.46904387e+01 3.73415159e+01 1.42185577e+01 | 3.46904387e+01 3.73415159e+01 1.42185577e+01 2 3.12243932e+01 -3.93124000e+01 -1.75937550e+01 | 3.12243932e+01 -3.93124000e+01 -1.75937550e+01 3 -3.27006727e+01 3.95326496e+01 -1.19088620e+01 | -3.27006727e+01 3.95326496e+01 -1.19088620e+01 4 -3.32141592e+01 -3.75617656e+01 1.52840592e+01 | -3.32141592e+01 -3.75617656e+01 1.52840592e+01 5 3.46904387e+01 3.73415159e+01 1.42185577e+01 | 3.46904387e+01 3.73415159e+01 1.42185577e+01 6 3.12243932e+01 -3.93124000e+01 -1.75937550e+01 | 3.12243932e+01 -3.93124000e+01 -1.75937550e+01 7 -3.27006727e+01 3.95326496e+01 -1.19088620e+01 | -3.27006727e+01 3.95326496e+01 -1.19088620e+01 8 -3.32141592e+01 -3.75617656e+01 1.52840592e+01 | -3.32141592e+01 -3.75617656e+01 1.52840592e+01 9 3.46904387e+01 3.73415159e+01 1.42185577e+01 | 3.46904387e+01 3.73415159e+01 1.42185577e+01 10 3.12243932e+01 -3.93124000e+01 -1.75937550e+01 | 3.12243932e+01 -3.93124000e+01 -1.75937550e+01 11 -3.27006727e+01 3.95326496e+01 -1.19088620e+01 | -3.27006727e+01 3.95326496e+01 -1.19088620e+01 12 -3.32141592e+01 -3.75617656e+01 1.52840592e+01 | -3.32141592e+01 -3.75617656e+01 1.52840592e+01 13 3.46904387e+01 3.73415159e+01 1.42185577e+01 | 3.46904387e+01 3.73415159e+01 1.42185577e+01 14 3.12243932e+01 -3.93124000e+01 -1.75937550e+01 | 3.12243932e+01 -3.93124000e+01 -1.75937550e+01 15 -3.27006727e+01 3.95326496e+01 -1.19088620e+01 | -3.27006727e+01 3.95326496e+01 -1.19088620e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFF (Configuration in file "config-Au-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 27.929749615802 2^p V(r_1,...,r_N) = 27.92974961580199 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 -1.54136055e+01 -2.60318478e+01 -1.61586461e+01 | -1.54136055e+01 -2.60318478e+01 -1.61586461e+01 1 7.61918115e+00 2.82646512e+01 -1.95745945e+01 | 7.61918115e+00 2.82646512e+01 -1.95745945e+01 2 -6.16851718e+00 -2.78191658e+01 1.98187075e+01 | -6.16851718e+00 -2.78191658e+01 1.98187075e+01 3 1.39629415e+01 2.55863623e+01 1.59145331e+01 | 1.39629415e+01 2.55863623e+01 1.59145331e+01 4 -1.54136055e+01 -2.60318478e+01 -1.61586461e+01 | -1.54136055e+01 -2.60318478e+01 -1.61586461e+01 5 7.61918115e+00 2.82646512e+01 -1.95745945e+01 | 7.61918115e+00 2.82646512e+01 -1.95745945e+01 6 -6.16851718e+00 -2.78191658e+01 1.98187075e+01 | -6.16851718e+00 -2.78191658e+01 1.98187075e+01 7 1.39629415e+01 2.55863623e+01 1.59145331e+01 | 1.39629415e+01 2.55863623e+01 1.59145331e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTT (Configuration in file "config-Au-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 236.5092095853929 2^p V(r_1,...,r_N) = 236.5092095853932 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 -4.41933441e+01 -2.77925587e+01 -2.28972773e+01 | -4.41933441e+01 -2.77925587e+01 -2.28972773e+01 1 4.49584929e+01 2.30812665e+01 -3.13079278e+01 | 4.49584929e+01 2.30812665e+01 -3.13079278e+01 2 4.50499553e+01 -2.16047511e+01 2.79547601e+01 | 4.50499553e+01 -2.16047511e+01 2.79547601e+01 3 -4.58151041e+01 2.63160434e+01 2.62504451e+01 | -4.58151041e+01 2.63160434e+01 2.62504451e+01 4 -4.41933441e+01 -2.77925587e+01 -2.28972773e+01 | -4.41933441e+01 -2.77925587e+01 -2.28972773e+01 5 4.49584929e+01 2.30812665e+01 -3.13079278e+01 | 4.49584929e+01 2.30812665e+01 -3.13079278e+01 6 4.50499553e+01 -2.16047511e+01 2.79547601e+01 | 4.50499553e+01 -2.16047511e+01 2.79547601e+01 7 -4.58151041e+01 2.63160434e+01 2.62504451e+01 | -4.58151041e+01 2.63160434e+01 2.62504451e+01 8 -4.41933441e+01 -2.77925587e+01 -2.28972773e+01 | -4.41933441e+01 -2.77925587e+01 -2.28972773e+01 9 4.49584929e+01 2.30812665e+01 -3.13079278e+01 | 4.49584929e+01 2.30812665e+01 -3.13079278e+01 10 4.50499553e+01 -2.16047511e+01 2.79547601e+01 | 4.50499553e+01 -2.16047511e+01 2.79547601e+01 11 -4.58151041e+01 2.63160434e+01 2.62504451e+01 | -4.58151041e+01 2.63160434e+01 2.62504451e+01 12 -4.41933441e+01 -2.77925587e+01 -2.28972773e+01 | -4.41933441e+01 -2.77925587e+01 -2.28972773e+01 13 4.49584929e+01 2.30812665e+01 -3.13079278e+01 | 4.49584929e+01 2.30812665e+01 -3.13079278e+01 14 4.50499553e+01 -2.16047511e+01 2.79547601e+01 | 4.50499553e+01 -2.16047511e+01 2.79547601e+01 15 -4.58151041e+01 2.63160434e+01 2.62504451e+01 | -4.58151041e+01 2.63160434e+01 2.62504451e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTF (Configuration in file "config-Au-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 89.68482043750195 2^p V(r_1,...,r_N) = 89.68482043750195 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 -3.57865196e+01 -2.02719071e+01 -3.43743420e+01 | -3.57865196e+01 -2.02719071e+01 -3.43743420e+01 1 4.37489374e+01 7.30837919e+00 -3.43950312e+01 | 4.37489374e+01 7.30837919e+00 -3.43950312e+01 2 2.97048153e+01 8.22235617e+00 3.00682511e+01 | 2.97048153e+01 8.22235617e+00 3.00682511e+01 3 -3.76672331e+01 4.74117178e+00 3.87011221e+01 | -3.76672331e+01 4.74117178e+00 3.87011221e+01 4 -3.57865196e+01 -2.02719071e+01 -3.43743420e+01 | -3.57865196e+01 -2.02719071e+01 -3.43743420e+01 5 4.37489374e+01 7.30837919e+00 -3.43950312e+01 | 4.37489374e+01 7.30837919e+00 -3.43950312e+01 6 2.97048153e+01 8.22235617e+00 3.00682511e+01 | 2.97048153e+01 8.22235617e+00 3.00682511e+01 7 -3.76672331e+01 4.74117178e+00 3.87011221e+01 | -3.76672331e+01 4.74117178e+00 3.87011221e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FFT (Configuration in file "config-Au-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 135.20151657433294 2^p V(r_1,...,r_N) = 135.20151657433294 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 -4.39182358e+01 -4.70029123e+01 7.40719013e+00 | -4.39182358e+01 -4.70029123e+01 7.40719013e+00 1 4.22925076e+01 3.87503128e+01 -1.24962598e+01 | 4.22925076e+01 3.87503128e+01 -1.24962598e+01 2 5.29751469e+01 -3.86240881e+01 -3.30442552e+00 | 5.29751469e+01 -3.86240881e+01 -3.30442552e+00 3 -5.13494187e+01 4.68766876e+01 8.39349518e+00 | -5.13494187e+01 4.68766876e+01 8.39349518e+00 4 -4.39182358e+01 -4.70029123e+01 7.40719013e+00 | -4.39182358e+01 -4.70029123e+01 7.40719013e+00 5 4.22925076e+01 3.87503128e+01 -1.24962598e+01 | 4.22925076e+01 3.87503128e+01 -1.24962598e+01 6 5.29751469e+01 -3.86240881e+01 -3.30442552e+00 | 5.29751469e+01 -3.86240881e+01 -3.30442552e+00 7 -5.13494187e+01 4.68766876e+01 8.39349518e+00 | -5.13494187e+01 4.68766876e+01 8.39349518e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTT (Configuration in file "config-Si-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -88.20974606008532 2^p V(r_1,...,r_N) = -88.20974606008683 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 -8.50737186e+00 -2.90471317e+00 1.65464797e+01 | -8.50737186e+00 -2.90471317e+00 1.65464797e+01 1 -1.68402278e+00 -8.82185327e+00 5.67162668e+00 | -1.68402278e+00 -8.82185327e+00 5.67162668e+00 2 8.04400140e-01 3.16460963e+00 -1.29836411e+01 | 8.04400140e-01 3.16460963e+00 -1.29836411e+01 3 9.38699450e+00 8.56195681e+00 -9.23446533e+00 | 9.38699450e+00 8.56195681e+00 -9.23446533e+00 4 -8.50737186e+00 -2.90471317e+00 1.65464797e+01 | -8.50737186e+00 -2.90471317e+00 1.65464797e+01 5 -1.68402278e+00 -8.82185327e+00 5.67162668e+00 | -1.68402278e+00 -8.82185327e+00 5.67162668e+00 6 8.04400140e-01 3.16460963e+00 -1.29836411e+01 | 8.04400140e-01 3.16460963e+00 -1.29836411e+01 7 9.38699450e+00 8.56195681e+00 -9.23446533e+00 | 9.38699450e+00 8.56195681e+00 -9.23446533e+00 8 -8.50737186e+00 -2.90471317e+00 1.65464797e+01 | -8.50737186e+00 -2.90471317e+00 1.65464797e+01 9 -1.68402278e+00 -8.82185327e+00 5.67162668e+00 | -1.68402278e+00 -8.82185327e+00 5.67162668e+00 10 8.04400140e-01 3.16460963e+00 -1.29836411e+01 | 8.04400140e-01 3.16460963e+00 -1.29836411e+01 11 9.38699450e+00 8.56195681e+00 -9.23446533e+00 | 9.38699450e+00 8.56195681e+00 -9.23446533e+00 12 -8.50737186e+00 -2.90471317e+00 1.65464797e+01 | -8.50737186e+00 -2.90471317e+00 1.65464797e+01 13 -1.68402278e+00 -8.82185327e+00 5.67162668e+00 | -1.68402278e+00 -8.82185327e+00 5.67162668e+00 14 8.04400140e-01 3.16460963e+00 -1.29836411e+01 | 8.04400140e-01 3.16460963e+00 -1.29836411e+01 15 9.38699450e+00 8.56195681e+00 -9.23446533e+00 | 9.38699450e+00 8.56195681e+00 -9.23446533e+00 16 -8.50737186e+00 -2.90471317e+00 1.65464797e+01 | -8.50737186e+00 -2.90471317e+00 1.65464797e+01 17 -1.68402278e+00 -8.82185327e+00 5.67162668e+00 | -1.68402278e+00 -8.82185327e+00 5.67162668e+00 18 8.04400140e-01 3.16460963e+00 -1.29836411e+01 | 8.04400140e-01 3.16460963e+00 -1.29836411e+01 19 9.38699450e+00 8.56195681e+00 -9.23446533e+00 | 9.38699450e+00 8.56195681e+00 -9.23446533e+00 20 -8.50737186e+00 -2.90471317e+00 1.65464797e+01 | -8.50737186e+00 -2.90471317e+00 1.65464797e+01 21 -1.68402278e+00 -8.82185327e+00 5.67162668e+00 | -1.68402278e+00 -8.82185327e+00 5.67162668e+00 22 8.04400140e-01 3.16460963e+00 -1.29836411e+01 | 8.04400140e-01 3.16460963e+00 -1.29836411e+01 23 9.38699450e+00 8.56195681e+00 -9.23446533e+00 | 9.38699450e+00 8.56195681e+00 -9.23446533e+00 24 -8.50737186e+00 -2.90471317e+00 1.65464797e+01 | -8.50737186e+00 -2.90471317e+00 1.65464797e+01 25 -1.68402278e+00 -8.82185327e+00 5.67162668e+00 | -1.68402278e+00 -8.82185327e+00 5.67162668e+00 26 8.04400140e-01 3.16460963e+00 -1.29836411e+01 | 8.04400140e-01 3.16460963e+00 -1.29836411e+01 27 9.38699450e+00 8.56195681e+00 -9.23446533e+00 | 9.38699450e+00 8.56195681e+00 -9.23446533e+00 28 -8.50737186e+00 -2.90471317e+00 1.65464797e+01 | -8.50737186e+00 -2.90471317e+00 1.65464797e+01 29 -1.68402278e+00 -8.82185327e+00 5.67162668e+00 | -1.68402278e+00 -8.82185327e+00 5.67162668e+00 30 8.04400140e-01 3.16460963e+00 -1.29836411e+01 | 8.04400140e-01 3.16460963e+00 -1.29836411e+01 31 9.38699450e+00 8.56195681e+00 -9.23446533e+00 | 9.38699450e+00 8.56195681e+00 -9.23446533e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTF (Configuration in file "config-Si-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 15.790598356408356 2^p V(r_1,...,r_N) = 15.790598356408406 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 -3.05583409e+00 1.88275032e+01 -2.17067264e+01 | -3.05583409e+00 1.88275032e+01 -2.17067264e+01 1 4.06862875e+00 -1.21699701e+01 -1.73917799e+01 | 4.06862875e+00 -1.21699701e+01 -1.73917799e+01 2 -1.14737310e+01 1.23876220e+01 1.87143309e+01 | -1.14737310e+01 1.23876220e+01 1.87143309e+01 3 1.04609363e+01 -1.90451551e+01 2.03841754e+01 | 1.04609363e+01 -1.90451551e+01 2.03841754e+01 4 -3.05583409e+00 1.88275032e+01 -2.17067264e+01 | -3.05583409e+00 1.88275032e+01 -2.17067264e+01 5 4.06862875e+00 -1.21699701e+01 -1.73917799e+01 | 4.06862875e+00 -1.21699701e+01 -1.73917799e+01 6 -1.14737310e+01 1.23876220e+01 1.87143309e+01 | -1.14737310e+01 1.23876220e+01 1.87143309e+01 7 1.04609363e+01 -1.90451551e+01 2.03841754e+01 | 1.04609363e+01 -1.90451551e+01 2.03841754e+01 8 -3.05583409e+00 1.88275032e+01 -2.17067264e+01 | -3.05583409e+00 1.88275032e+01 -2.17067264e+01 9 4.06862875e+00 -1.21699701e+01 -1.73917799e+01 | 4.06862875e+00 -1.21699701e+01 -1.73917799e+01 10 -1.14737310e+01 1.23876220e+01 1.87143309e+01 | -1.14737310e+01 1.23876220e+01 1.87143309e+01 11 1.04609363e+01 -1.90451551e+01 2.03841754e+01 | 1.04609363e+01 -1.90451551e+01 2.03841754e+01 12 -3.05583409e+00 1.88275032e+01 -2.17067264e+01 | -3.05583409e+00 1.88275032e+01 -2.17067264e+01 13 4.06862875e+00 -1.21699701e+01 -1.73917799e+01 | 4.06862875e+00 -1.21699701e+01 -1.73917799e+01 14 -1.14737310e+01 1.23876220e+01 1.87143309e+01 | -1.14737310e+01 1.23876220e+01 1.87143309e+01 15 1.04609363e+01 -1.90451551e+01 2.03841754e+01 | 1.04609363e+01 -1.90451551e+01 2.03841754e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFT (Configuration in file "config-Si-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 36.75064233743672 2^p V(r_1,...,r_N) = 36.750642337436766 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 1.08099307e+01 -2.68256730e+01 -2.52022123e+01 | 1.08099307e+01 -2.68256730e+01 -2.52022123e+01 1 -7.01019519e+00 1.95156818e+01 1.50374913e+00 | -7.01019519e+00 1.95156818e+01 1.50374913e+00 2 -2.17142840e+01 -2.72085330e+01 9.32133314e+00 | -2.17142840e+01 -2.72085330e+01 9.32133314e+00 3 1.79145485e+01 3.45185242e+01 1.43771300e+01 | 1.79145485e+01 3.45185242e+01 1.43771300e+01 4 1.08099307e+01 -2.68256730e+01 -2.52022123e+01 | 1.08099307e+01 -2.68256730e+01 -2.52022123e+01 5 -7.01019519e+00 1.95156818e+01 1.50374913e+00 | -7.01019519e+00 1.95156818e+01 1.50374913e+00 6 -2.17142840e+01 -2.72085330e+01 9.32133314e+00 | -2.17142840e+01 -2.72085330e+01 9.32133314e+00 7 1.79145485e+01 3.45185242e+01 1.43771300e+01 | 1.79145485e+01 3.45185242e+01 1.43771300e+01 8 1.08099307e+01 -2.68256730e+01 -2.52022123e+01 | 1.08099307e+01 -2.68256730e+01 -2.52022123e+01 9 -7.01019519e+00 1.95156818e+01 1.50374913e+00 | -7.01019519e+00 1.95156818e+01 1.50374913e+00 10 -2.17142840e+01 -2.72085330e+01 9.32133314e+00 | -2.17142840e+01 -2.72085330e+01 9.32133314e+00 11 1.79145485e+01 3.45185242e+01 1.43771300e+01 | 1.79145485e+01 3.45185242e+01 1.43771300e+01 12 1.08099307e+01 -2.68256730e+01 -2.52022123e+01 | 1.08099307e+01 -2.68256730e+01 -2.52022123e+01 13 -7.01019519e+00 1.95156818e+01 1.50374913e+00 | -7.01019519e+00 1.95156818e+01 1.50374913e+00 14 -2.17142840e+01 -2.72085330e+01 9.32133314e+00 | -2.17142840e+01 -2.72085330e+01 9.32133314e+00 15 1.79145485e+01 3.45185242e+01 1.43771300e+01 | 1.79145485e+01 3.45185242e+01 1.43771300e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFF (Configuration in file "config-Si-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.02734156322255 2^p V(r_1,...,r_N) = -10.027341563222551 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 2.20737021e+00 -9.74583776e+00 -1.13290365e+01 | 2.20737021e+00 -9.74583776e+00 -1.13290365e+01 1 6.23433821e+00 5.83746247e+00 -1.04300754e+01 | 6.23433821e+00 5.83746247e+00 -1.04300754e+01 2 -4.05797217e+00 -4.63656530e+00 8.88745993e+00 | -4.05797217e+00 -4.63656530e+00 8.88745993e+00 3 -4.38373625e+00 8.54494060e+00 1.28716520e+01 | -4.38373625e+00 8.54494060e+00 1.28716520e+01 4 2.20737021e+00 -9.74583776e+00 -1.13290365e+01 | 2.20737021e+00 -9.74583776e+00 -1.13290365e+01 5 6.23433821e+00 5.83746247e+00 -1.04300754e+01 | 6.23433821e+00 5.83746247e+00 -1.04300754e+01 6 -4.05797217e+00 -4.63656530e+00 8.88745993e+00 | -4.05797217e+00 -4.63656530e+00 8.88745993e+00 7 -4.38373625e+00 8.54494060e+00 1.28716520e+01 | -4.38373625e+00 8.54494060e+00 1.28716520e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTT (Configuration in file "config-Si-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16.27180248169893 2^p V(r_1,...,r_N) = 16.271802481698952 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 -1.44323183e+01 5.97340108e+00 1.43222887e+01 | -1.44323183e+01 5.97340108e+00 1.43222887e+01 1 1.58842690e+01 -6.80928055e+00 1.04248989e+01 | 1.58842690e+01 -6.80928055e+00 1.04248989e+01 2 2.34024793e+01 1.65321283e+01 -1.39404870e+01 | 2.34024793e+01 1.65321283e+01 -1.39404870e+01 3 -2.48544299e+01 -1.56962488e+01 -1.08067006e+01 | -2.48544299e+01 -1.56962488e+01 -1.08067006e+01 4 -1.44323183e+01 5.97340108e+00 1.43222887e+01 | -1.44323183e+01 5.97340108e+00 1.43222887e+01 5 1.58842690e+01 -6.80928055e+00 1.04248989e+01 | 1.58842690e+01 -6.80928055e+00 1.04248989e+01 6 2.34024793e+01 1.65321283e+01 -1.39404870e+01 | 2.34024793e+01 1.65321283e+01 -1.39404870e+01 7 -2.48544299e+01 -1.56962488e+01 -1.08067006e+01 | -2.48544299e+01 -1.56962488e+01 -1.08067006e+01 8 -1.44323183e+01 5.97340108e+00 1.43222887e+01 | -1.44323183e+01 5.97340108e+00 1.43222887e+01 9 1.58842690e+01 -6.80928055e+00 1.04248989e+01 | 1.58842690e+01 -6.80928055e+00 1.04248989e+01 10 2.34024793e+01 1.65321283e+01 -1.39404870e+01 | 2.34024793e+01 1.65321283e+01 -1.39404870e+01 11 -2.48544299e+01 -1.56962488e+01 -1.08067006e+01 | -2.48544299e+01 -1.56962488e+01 -1.08067006e+01 12 -1.44323183e+01 5.97340108e+00 1.43222887e+01 | -1.44323183e+01 5.97340108e+00 1.43222887e+01 13 1.58842690e+01 -6.80928055e+00 1.04248989e+01 | 1.58842690e+01 -6.80928055e+00 1.04248989e+01 14 2.34024793e+01 1.65321283e+01 -1.39404870e+01 | 2.34024793e+01 1.65321283e+01 -1.39404870e+01 15 -2.48544299e+01 -1.56962488e+01 -1.08067006e+01 | -2.48544299e+01 -1.56962488e+01 -1.08067006e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTF (Configuration in file "config-Si-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.0361090484325917 2^p V(r_1,...,r_N) = -1.0361090484325857 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 -1.22526034e+01 -3.80812232e+00 -1.06713553e+01 | -1.22526034e+01 -3.80812232e+00 -1.06713553e+01 1 1.38153213e+01 -2.32320111e+00 -1.43373498e+01 | 1.38153213e+01 -2.32320111e+00 -1.43373498e+01 2 1.33501603e+01 3.72326892e+00 1.08601366e+01 | 1.33501603e+01 3.72326892e+00 1.08601366e+01 3 -1.49128783e+01 2.40805450e+00 1.41485686e+01 | -1.49128783e+01 2.40805450e+00 1.41485686e+01 4 -1.22526034e+01 -3.80812232e+00 -1.06713553e+01 | -1.22526034e+01 -3.80812232e+00 -1.06713553e+01 5 1.38153213e+01 -2.32320111e+00 -1.43373498e+01 | 1.38153213e+01 -2.32320111e+00 -1.43373498e+01 6 1.33501603e+01 3.72326892e+00 1.08601366e+01 | 1.33501603e+01 3.72326892e+00 1.08601366e+01 7 -1.49128783e+01 2.40805450e+00 1.41485686e+01 | -1.49128783e+01 2.40805450e+00 1.41485686e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FFT (Configuration in file "config-Si-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6.350374848218438 2^p V(r_1,...,r_N) = 6.350374848218454 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 -1.36179903e+01 -1.61823109e+01 -1.49092571e+00 | -1.36179903e+01 -1.61823109e+01 -1.49092571e+00 1 1.52649149e+01 1.56631733e+01 3.18575435e+00 | 1.52649149e+01 1.56631733e+01 3.18575435e+00 2 1.18993972e+01 -1.15019754e+01 2.34054647e+00 | 1.18993972e+01 -1.15019754e+01 2.34054647e+00 3 -1.35463218e+01 1.20211130e+01 -4.03537512e+00 | -1.35463218e+01 1.20211130e+01 -4.03537512e+00 4 -1.36179903e+01 -1.61823109e+01 -1.49092571e+00 | -1.36179903e+01 -1.61823109e+01 -1.49092571e+00 5 1.52649149e+01 1.56631733e+01 3.18575435e+00 | 1.52649149e+01 1.56631733e+01 3.18575435e+00 6 1.18993972e+01 -1.15019754e+01 2.34054647e+00 | 1.18993972e+01 -1.15019754e+01 2.34054647e+00 7 -1.35463218e+01 1.20211130e+01 -4.03537512e+00 | -1.35463218e+01 1.20211130e+01 -4.03537512e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Si, PBC = TTT (Configuration in file "config-AuSi-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 147.01538928386395 2^p V(r_1,...,r_N) = 147.0153892838637 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 4.21271902e+01 -1.84152206e+01 -2.03849251e+01 | 4.21271902e+01 -1.84152206e+01 -2.03849251e+01 1 -2.02789305e+01 2.72896052e+01 -1.30906656e+01 | -2.02789305e+01 2.72896052e+01 -1.30906656e+01 2 -3.44844732e+01 -1.91907472e+01 2.97408530e+01 | -3.44844732e+01 -1.91907472e+01 2.97408530e+01 3 1.26362135e+01 1.03163626e+01 3.73473770e+00 | 1.26362135e+01 1.03163626e+01 3.73473770e+00 4 4.21271902e+01 -1.84152206e+01 -2.03849251e+01 | 4.21271902e+01 -1.84152206e+01 -2.03849251e+01 5 -2.02789305e+01 2.72896052e+01 -1.30906656e+01 | -2.02789305e+01 2.72896052e+01 -1.30906656e+01 6 -3.44844732e+01 -1.91907472e+01 2.97408530e+01 | -3.44844732e+01 -1.91907472e+01 2.97408530e+01 7 1.26362135e+01 1.03163626e+01 3.73473770e+00 | 1.26362135e+01 1.03163626e+01 3.73473770e+00 8 4.21271902e+01 -1.84152206e+01 -2.03849251e+01 | 4.21271902e+01 -1.84152206e+01 -2.03849251e+01 9 -2.02789305e+01 2.72896052e+01 -1.30906656e+01 | -2.02789305e+01 2.72896052e+01 -1.30906656e+01 10 -3.44844732e+01 -1.91907472e+01 2.97408530e+01 | -3.44844732e+01 -1.91907472e+01 2.97408530e+01 11 1.26362135e+01 1.03163626e+01 3.73473770e+00 | 1.26362135e+01 1.03163626e+01 3.73473770e+00 12 4.21271902e+01 -1.84152206e+01 -2.03849251e+01 | 4.21271902e+01 -1.84152206e+01 -2.03849251e+01 13 -2.02789305e+01 2.72896052e+01 -1.30906656e+01 | -2.02789305e+01 2.72896052e+01 -1.30906656e+01 14 -3.44844732e+01 -1.91907472e+01 2.97408530e+01 | -3.44844732e+01 -1.91907472e+01 2.97408530e+01 15 1.26362135e+01 1.03163626e+01 3.73473770e+00 | 1.26362135e+01 1.03163626e+01 3.73473770e+00 16 4.21271902e+01 -1.84152206e+01 -2.03849251e+01 | 4.21271902e+01 -1.84152206e+01 -2.03849251e+01 17 -2.02789305e+01 2.72896052e+01 -1.30906656e+01 | -2.02789305e+01 2.72896052e+01 -1.30906656e+01 18 -3.44844732e+01 -1.91907472e+01 2.97408530e+01 | -3.44844732e+01 -1.91907472e+01 2.97408530e+01 19 1.26362135e+01 1.03163626e+01 3.73473770e+00 | 1.26362135e+01 1.03163626e+01 3.73473770e+00 20 4.21271902e+01 -1.84152206e+01 -2.03849251e+01 | 4.21271902e+01 -1.84152206e+01 -2.03849251e+01 21 -2.02789305e+01 2.72896052e+01 -1.30906656e+01 | -2.02789305e+01 2.72896052e+01 -1.30906656e+01 22 -3.44844732e+01 -1.91907472e+01 2.97408530e+01 | -3.44844732e+01 -1.91907472e+01 2.97408530e+01 23 1.26362135e+01 1.03163626e+01 3.73473770e+00 | 1.26362135e+01 1.03163626e+01 3.73473770e+00 24 4.21271902e+01 -1.84152206e+01 -2.03849251e+01 | 4.21271902e+01 -1.84152206e+01 -2.03849251e+01 25 -2.02789305e+01 2.72896052e+01 -1.30906656e+01 | -2.02789305e+01 2.72896052e+01 -1.30906656e+01 26 -3.44844732e+01 -1.91907472e+01 2.97408530e+01 | -3.44844732e+01 -1.91907472e+01 2.97408530e+01 27 1.26362135e+01 1.03163626e+01 3.73473770e+00 | 1.26362135e+01 1.03163626e+01 3.73473770e+00 28 4.21271902e+01 -1.84152206e+01 -2.03849251e+01 | 4.21271902e+01 -1.84152206e+01 -2.03849251e+01 29 -2.02789305e+01 2.72896052e+01 -1.30906656e+01 | -2.02789305e+01 2.72896052e+01 -1.30906656e+01 30 -3.44844732e+01 -1.91907472e+01 2.97408530e+01 | -3.44844732e+01 -1.91907472e+01 2.97408530e+01 31 1.26362135e+01 1.03163626e+01 3.73473770e+00 | 1.26362135e+01 1.03163626e+01 3.73473770e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Si, PBC = TTF (Configuration in file "config-AuSi-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 41.40574741218742 2^p V(r_1,...,r_N) = 41.405747412187324 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.93617268e+00 5.95758002e+00 -1.48605670e+01 | -9.93617268e+00 5.95758002e+00 -1.48605670e+01 1 9.44682524e+00 -1.14191184e+01 -1.84153364e+01 | 9.44682524e+00 -1.14191184e+01 -1.84153364e+01 2 1.84306549e+01 1.49682191e+01 1.24660601e+01 | 1.84306549e+01 1.49682191e+01 1.24660601e+01 3 -1.79413074e+01 -9.50668070e+00 2.08098433e+01 | -1.79413074e+01 -9.50668070e+00 2.08098433e+01 4 -9.93617268e+00 5.95758002e+00 -1.48605670e+01 | -9.93617268e+00 5.95758002e+00 -1.48605670e+01 5 9.44682524e+00 -1.14191184e+01 -1.84153364e+01 | 9.44682524e+00 -1.14191184e+01 -1.84153364e+01 6 1.84306549e+01 1.49682191e+01 1.24660601e+01 | 1.84306549e+01 1.49682191e+01 1.24660601e+01 7 -1.79413074e+01 -9.50668070e+00 2.08098433e+01 | -1.79413074e+01 -9.50668070e+00 2.08098433e+01 8 -9.93617268e+00 5.95758002e+00 -1.48605670e+01 | -9.93617268e+00 5.95758002e+00 -1.48605670e+01 9 9.44682524e+00 -1.14191184e+01 -1.84153364e+01 | 9.44682524e+00 -1.14191184e+01 -1.84153364e+01 10 1.84306549e+01 1.49682191e+01 1.24660601e+01 | 1.84306549e+01 1.49682191e+01 1.24660601e+01 11 -1.79413074e+01 -9.50668070e+00 2.08098433e+01 | -1.79413074e+01 -9.50668070e+00 2.08098433e+01 12 -9.93617268e+00 5.95758002e+00 -1.48605670e+01 | -9.93617268e+00 5.95758002e+00 -1.48605670e+01 13 9.44682524e+00 -1.14191184e+01 -1.84153364e+01 | 9.44682524e+00 -1.14191184e+01 -1.84153364e+01 14 1.84306549e+01 1.49682191e+01 1.24660601e+01 | 1.84306549e+01 1.49682191e+01 1.24660601e+01 15 -1.79413074e+01 -9.50668070e+00 2.08098433e+01 | -1.79413074e+01 -9.50668070e+00 2.08098433e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Si, PBC = TFT (Configuration in file "config-AuSi-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25.0098794801548 2^p V(r_1,...,r_N) = 25.009879480154883 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 -1.08502860e+01 -2.79226022e+01 -5.34889463e+00 | -1.08502860e+01 -2.79226022e+01 -5.34889463e+00 1 -4.90715832e+00 2.96326531e+01 -4.57325704e+00 | -4.90715832e+00 2.96326531e+01 -4.57325704e+00 2 5.55028090e+00 -1.49714273e+01 6.22757830e+00 | 5.55028090e+00 -1.49714273e+01 6.22757830e+00 3 1.02071634e+01 1.32613765e+01 3.69457336e+00 | 1.02071634e+01 1.32613765e+01 3.69457336e+00 4 -1.08502860e+01 -2.79226022e+01 -5.34889463e+00 | -1.08502860e+01 -2.79226022e+01 -5.34889463e+00 5 -4.90715832e+00 2.96326531e+01 -4.57325704e+00 | -4.90715832e+00 2.96326531e+01 -4.57325704e+00 6 5.55028090e+00 -1.49714273e+01 6.22757830e+00 | 5.55028090e+00 -1.49714273e+01 6.22757830e+00 7 1.02071634e+01 1.32613765e+01 3.69457336e+00 | 1.02071634e+01 1.32613765e+01 3.69457336e+00 8 -1.08502860e+01 -2.79226022e+01 -5.34889463e+00 | -1.08502860e+01 -2.79226022e+01 -5.34889463e+00 9 -4.90715832e+00 2.96326531e+01 -4.57325704e+00 | -4.90715832e+00 2.96326531e+01 -4.57325704e+00 10 5.55028090e+00 -1.49714273e+01 6.22757830e+00 | 5.55028090e+00 -1.49714273e+01 6.22757830e+00 11 1.02071634e+01 1.32613765e+01 3.69457336e+00 | 1.02071634e+01 1.32613765e+01 3.69457336e+00 12 -1.08502860e+01 -2.79226022e+01 -5.34889463e+00 | -1.08502860e+01 -2.79226022e+01 -5.34889463e+00 13 -4.90715832e+00 2.96326531e+01 -4.57325704e+00 | -4.90715832e+00 2.96326531e+01 -4.57325704e+00 14 5.55028090e+00 -1.49714273e+01 6.22757830e+00 | 5.55028090e+00 -1.49714273e+01 6.22757830e+00 15 1.02071634e+01 1.32613765e+01 3.69457336e+00 | 1.02071634e+01 1.32613765e+01 3.69457336e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Si, PBC = TFF (Configuration in file "config-AuSi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 28.158056644818426 2^p V(r_1,...,r_N) = 28.15805664481844 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 7.64181386e+00 -1.48457175e+01 -1.33282579e+01 | 7.64181386e+00 -1.48457175e+01 -1.33282579e+01 1 -6.98313861e+00 1.53491695e+01 -1.60893054e+01 | -6.98313861e+00 1.53491695e+01 -1.60893054e+01 2 -1.40348945e+01 -2.91559090e+01 1.38609773e+01 | -1.40348945e+01 -2.91559090e+01 1.38609773e+01 3 1.33762193e+01 2.86524569e+01 1.55565861e+01 | 1.33762193e+01 2.86524569e+01 1.55565861e+01 4 7.64181386e+00 -1.48457175e+01 -1.33282579e+01 | 7.64181386e+00 -1.48457175e+01 -1.33282579e+01 5 -6.98313861e+00 1.53491695e+01 -1.60893054e+01 | -6.98313861e+00 1.53491695e+01 -1.60893054e+01 6 -1.40348945e+01 -2.91559090e+01 1.38609773e+01 | -1.40348945e+01 -2.91559090e+01 1.38609773e+01 7 1.33762193e+01 2.86524569e+01 1.55565861e+01 | 1.33762193e+01 2.86524569e+01 1.55565861e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Si, PBC = FTT (Configuration in file "config-AuSi-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 122.86371696376135 2^p V(r_1,...,r_N) = 122.86371696376118 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 -4.74056704e+01 1.38057217e+01 -3.20910208e+01 | -4.74056704e+01 1.38057217e+01 -3.20910208e+01 1 4.03504539e+01 -1.42400624e+01 -1.80364596e+01 | 4.03504539e+01 -1.42400624e+01 -1.80364596e+01 2 3.11476954e+01 5.36778158e+00 3.03289638e+01 | 3.11476954e+01 5.36778158e+00 3.03289638e+01 3 -2.40924789e+01 -4.93344091e+00 1.97985167e+01 | -2.40924789e+01 -4.93344091e+00 1.97985167e+01 4 -4.74056704e+01 1.38057217e+01 -3.20910208e+01 | -4.74056704e+01 1.38057217e+01 -3.20910208e+01 5 4.03504539e+01 -1.42400624e+01 -1.80364596e+01 | 4.03504539e+01 -1.42400624e+01 -1.80364596e+01 6 3.11476954e+01 5.36778158e+00 3.03289638e+01 | 3.11476954e+01 5.36778158e+00 3.03289638e+01 7 -2.40924789e+01 -4.93344091e+00 1.97985167e+01 | -2.40924789e+01 -4.93344091e+00 1.97985167e+01 8 -4.74056704e+01 1.38057217e+01 -3.20910208e+01 | -4.74056704e+01 1.38057217e+01 -3.20910208e+01 9 4.03504539e+01 -1.42400624e+01 -1.80364596e+01 | 4.03504539e+01 -1.42400624e+01 -1.80364596e+01 10 3.11476954e+01 5.36778158e+00 3.03289638e+01 | 3.11476954e+01 5.36778158e+00 3.03289638e+01 11 -2.40924789e+01 -4.93344091e+00 1.97985167e+01 | -2.40924789e+01 -4.93344091e+00 1.97985167e+01 12 -4.74056704e+01 1.38057217e+01 -3.20910208e+01 | -4.74056704e+01 1.38057217e+01 -3.20910208e+01 13 4.03504539e+01 -1.42400624e+01 -1.80364596e+01 | 4.03504539e+01 -1.42400624e+01 -1.80364596e+01 14 3.11476954e+01 5.36778158e+00 3.03289638e+01 | 3.11476954e+01 5.36778158e+00 3.03289638e+01 15 -2.40924789e+01 -4.93344091e+00 1.97985167e+01 | -2.40924789e+01 -4.93344091e+00 1.97985167e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Si, PBC = FTF (Configuration in file "config-AuSi-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 27.80352674983765 2^p V(r_1,...,r_N) = 27.80352674983763 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 -1.47675270e+01 -8.15755682e+00 -1.57280556e+01 | -1.47675270e+01 -8.15755682e+00 -1.57280556e+01 1 2.69608179e+01 6.23876201e+00 -2.38692530e+01 | 2.69608179e+01 6.23876201e+00 -2.38692530e+01 2 1.52641722e+01 -9.02698599e+00 1.26945342e+01 | 1.52641722e+01 -9.02698599e+00 1.26945342e+01 3 -2.74574631e+01 1.09457808e+01 2.69027744e+01 | -2.74574631e+01 1.09457808e+01 2.69027744e+01 4 -1.47675270e+01 -8.15755682e+00 -1.57280556e+01 | -1.47675270e+01 -8.15755682e+00 -1.57280556e+01 5 2.69608179e+01 6.23876201e+00 -2.38692530e+01 | 2.69608179e+01 6.23876201e+00 -2.38692530e+01 6 1.52641722e+01 -9.02698599e+00 1.26945342e+01 | 1.52641722e+01 -9.02698599e+00 1.26945342e+01 7 -2.74574631e+01 1.09457808e+01 2.69027744e+01 | -2.74574631e+01 1.09457808e+01 2.69027744e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Si, PBC = FFT (Configuration in file "config-AuSi-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 29.8593775556017 2^p V(r_1,...,r_N) = 29.859377555601704 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 -1.16344973e+01 -1.47192868e+01 1.43091269e+00 | -1.16344973e+01 -1.47192868e+01 1.43091269e+00 1 1.09885635e+01 1.16899914e+01 -5.79185167e+00 | 1.09885635e+01 1.16899914e+01 -5.79185167e+00 2 3.28882744e+01 -2.53298085e+01 4.81970137e+00 | 3.28882744e+01 -2.53298085e+01 4.81970137e+00 3 -3.22423406e+01 2.83591039e+01 -4.58762397e-01 | -3.22423406e+01 2.83591039e+01 -4.58762397e-01 4 -1.16344973e+01 -1.47192868e+01 1.43091269e+00 | -1.16344973e+01 -1.47192868e+01 1.43091269e+00 5 1.09885635e+01 1.16899914e+01 -5.79185167e+00 | 1.09885635e+01 1.16899914e+01 -5.79185167e+00 6 3.28882744e+01 -2.53298085e+01 4.81970137e+00 | 3.28882744e+01 -2.53298085e+01 4.81970137e+00 7 -3.22423406e+01 2.83591039e+01 -4.58762397e-01 | -3.22423406e+01 2.83591039e+01 -4.58762397e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2019-07-11 07:45:38) ===