Model Extended KIM ID = === Verification check vc-periodicity-support start (2019-07-11 07:54:00) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 Supported species : C Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-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)) = 2804.49136482238 2^p V(r_1,...,r_N) = 2804.4913648223906 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 2.98858139e+01 -1.51250894e+01 -3.16179344e+00 | 2.98858139e+01 -1.51250894e+01 -3.16179344e+00 1 -4.51213193e+01 1.72096789e+01 2.06596569e+01 | -4.51213193e+01 1.72096789e+01 2.06596569e+01 2 -8.38299377e+00 2.06868204e+01 -1.43260362e+01 | -8.38299377e+00 2.06868204e+01 -1.43260362e+01 3 2.36184992e+01 -2.27714099e+01 -3.17182728e+00 | 2.36184992e+01 -2.27714099e+01 -3.17182728e+00 4 2.98858139e+01 -1.51250894e+01 -3.16179344e+00 | 2.98858139e+01 -1.51250894e+01 -3.16179344e+00 5 -4.51213193e+01 1.72096789e+01 2.06596569e+01 | -4.51213193e+01 1.72096789e+01 2.06596569e+01 6 -8.38299377e+00 2.06868204e+01 -1.43260362e+01 | -8.38299377e+00 2.06868204e+01 -1.43260362e+01 7 2.36184992e+01 -2.27714099e+01 -3.17182728e+00 | 2.36184992e+01 -2.27714099e+01 -3.17182728e+00 8 2.98858139e+01 -1.51250894e+01 -3.16179344e+00 | 2.98858139e+01 -1.51250894e+01 -3.16179344e+00 9 -4.51213193e+01 1.72096789e+01 2.06596569e+01 | -4.51213193e+01 1.72096789e+01 2.06596569e+01 10 -8.38299377e+00 2.06868204e+01 -1.43260362e+01 | -8.38299377e+00 2.06868204e+01 -1.43260362e+01 11 2.36184992e+01 -2.27714099e+01 -3.17182728e+00 | 2.36184992e+01 -2.27714099e+01 -3.17182728e+00 12 2.98858139e+01 -1.51250894e+01 -3.16179344e+00 | 2.98858139e+01 -1.51250894e+01 -3.16179344e+00 13 -4.51213193e+01 1.72096789e+01 2.06596569e+01 | -4.51213193e+01 1.72096789e+01 2.06596569e+01 14 -8.38299377e+00 2.06868204e+01 -1.43260362e+01 | -8.38299377e+00 2.06868204e+01 -1.43260362e+01 15 2.36184992e+01 -2.27714099e+01 -3.17182728e+00 | 2.36184992e+01 -2.27714099e+01 -3.17182728e+00 16 2.98858139e+01 -1.51250894e+01 -3.16179344e+00 | 2.98858139e+01 -1.51250894e+01 -3.16179344e+00 17 -4.51213193e+01 1.72096789e+01 2.06596569e+01 | -4.51213193e+01 1.72096789e+01 2.06596569e+01 18 -8.38299377e+00 2.06868204e+01 -1.43260362e+01 | -8.38299377e+00 2.06868204e+01 -1.43260362e+01 19 2.36184992e+01 -2.27714099e+01 -3.17182728e+00 | 2.36184992e+01 -2.27714099e+01 -3.17182728e+00 20 2.98858139e+01 -1.51250894e+01 -3.16179344e+00 | 2.98858139e+01 -1.51250894e+01 -3.16179344e+00 21 -4.51213193e+01 1.72096789e+01 2.06596569e+01 | -4.51213193e+01 1.72096789e+01 2.06596569e+01 22 -8.38299377e+00 2.06868204e+01 -1.43260362e+01 | -8.38299377e+00 2.06868204e+01 -1.43260362e+01 23 2.36184992e+01 -2.27714099e+01 -3.17182728e+00 | 2.36184992e+01 -2.27714099e+01 -3.17182728e+00 24 2.98858139e+01 -1.51250894e+01 -3.16179344e+00 | 2.98858139e+01 -1.51250894e+01 -3.16179344e+00 25 -4.51213193e+01 1.72096789e+01 2.06596569e+01 | -4.51213193e+01 1.72096789e+01 2.06596569e+01 26 -8.38299377e+00 2.06868204e+01 -1.43260362e+01 | -8.38299377e+00 2.06868204e+01 -1.43260362e+01 27 2.36184992e+01 -2.27714099e+01 -3.17182728e+00 | 2.36184992e+01 -2.27714099e+01 -3.17182728e+00 28 2.98858139e+01 -1.51250894e+01 -3.16179344e+00 | 2.98858139e+01 -1.51250894e+01 -3.16179344e+00 29 -4.51213193e+01 1.72096789e+01 2.06596569e+01 | -4.51213193e+01 1.72096789e+01 2.06596569e+01 30 -8.38299377e+00 2.06868204e+01 -1.43260362e+01 | -8.38299377e+00 2.06868204e+01 -1.43260362e+01 31 2.36184992e+01 -2.27714099e+01 -3.17182728e+00 | 2.36184992e+01 -2.27714099e+01 -3.17182728e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-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)) = 845.9610075894813 2^p V(r_1,...,r_N) = 845.9610075894814 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 3.22339182e+01 7.07144001e+01 -7.82093274e+01 | 3.22339182e+01 7.07144001e+01 -7.82093274e+01 1 -4.38043460e+01 -2.73221555e+01 -6.56144752e+01 | -4.38043460e+01 -2.73221555e+01 -6.56144752e+01 2 -2.54739572e+01 -2.42514183e+01 4.62458476e+01 | -2.54739572e+01 -2.42514183e+01 4.62458476e+01 3 3.70443850e+01 -1.91408263e+01 9.75779550e+01 | 3.70443850e+01 -1.91408263e+01 9.75779550e+01 4 3.22339182e+01 7.07144001e+01 -7.82093274e+01 | 3.22339182e+01 7.07144001e+01 -7.82093274e+01 5 -4.38043460e+01 -2.73221555e+01 -6.56144752e+01 | -4.38043460e+01 -2.73221555e+01 -6.56144752e+01 6 -2.54739572e+01 -2.42514183e+01 4.62458476e+01 | -2.54739572e+01 -2.42514183e+01 4.62458476e+01 7 3.70443850e+01 -1.91408263e+01 9.75779550e+01 | 3.70443850e+01 -1.91408263e+01 9.75779550e+01 8 3.22339182e+01 7.07144001e+01 -7.82093274e+01 | 3.22339182e+01 7.07144001e+01 -7.82093274e+01 9 -4.38043460e+01 -2.73221555e+01 -6.56144752e+01 | -4.38043460e+01 -2.73221555e+01 -6.56144752e+01 10 -2.54739572e+01 -2.42514183e+01 4.62458476e+01 | -2.54739572e+01 -2.42514183e+01 4.62458476e+01 11 3.70443850e+01 -1.91408263e+01 9.75779550e+01 | 3.70443850e+01 -1.91408263e+01 9.75779550e+01 12 3.22339182e+01 7.07144001e+01 -7.82093274e+01 | 3.22339182e+01 7.07144001e+01 -7.82093274e+01 13 -4.38043460e+01 -2.73221555e+01 -6.56144752e+01 | -4.38043460e+01 -2.73221555e+01 -6.56144752e+01 14 -2.54739572e+01 -2.42514183e+01 4.62458476e+01 | -2.54739572e+01 -2.42514183e+01 4.62458476e+01 15 3.70443850e+01 -1.91408263e+01 9.75779550e+01 | 3.70443850e+01 -1.91408263e+01 9.75779550e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-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)) = 838.3063943891774 2^p V(r_1,...,r_N) = 838.3063943891777 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 2.54321629e+01 -6.21373336e+01 -3.08702385e+01 | 2.54321629e+01 -6.21373336e+01 -3.08702385e+01 1 -3.82682913e+01 5.88343808e+01 -1.76127683e+01 | -3.82682913e+01 5.88343808e+01 -1.76127683e+01 2 -4.30455046e+01 -7.30112459e+01 1.58448202e+01 | -4.30455046e+01 -7.30112459e+01 1.58448202e+01 3 5.58816329e+01 7.63141987e+01 3.26381866e+01 | 5.58816329e+01 7.63141987e+01 3.26381866e+01 4 2.54321629e+01 -6.21373336e+01 -3.08702385e+01 | 2.54321629e+01 -6.21373336e+01 -3.08702385e+01 5 -3.82682913e+01 5.88343808e+01 -1.76127683e+01 | -3.82682913e+01 5.88343808e+01 -1.76127683e+01 6 -4.30455046e+01 -7.30112459e+01 1.58448202e+01 | -4.30455046e+01 -7.30112459e+01 1.58448202e+01 7 5.58816329e+01 7.63141987e+01 3.26381866e+01 | 5.58816329e+01 7.63141987e+01 3.26381866e+01 8 2.54321629e+01 -6.21373336e+01 -3.08702385e+01 | 2.54321629e+01 -6.21373336e+01 -3.08702385e+01 9 -3.82682913e+01 5.88343808e+01 -1.76127683e+01 | -3.82682913e+01 5.88343808e+01 -1.76127683e+01 10 -4.30455046e+01 -7.30112459e+01 1.58448202e+01 | -4.30455046e+01 -7.30112459e+01 1.58448202e+01 11 5.58816329e+01 7.63141987e+01 3.26381866e+01 | 5.58816329e+01 7.63141987e+01 3.26381866e+01 12 2.54321629e+01 -6.21373336e+01 -3.08702385e+01 | 2.54321629e+01 -6.21373336e+01 -3.08702385e+01 13 -3.82682913e+01 5.88343808e+01 -1.76127683e+01 | -3.82682913e+01 5.88343808e+01 -1.76127683e+01 14 -4.30455046e+01 -7.30112459e+01 1.58448202e+01 | -4.30455046e+01 -7.30112459e+01 1.58448202e+01 15 5.58816329e+01 7.63141987e+01 3.26381866e+01 | 5.58816329e+01 7.63141987e+01 3.26381866e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-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)) = 255.67262470999208 2^p V(r_1,...,r_N) = 255.67262470999216 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 -1.28520671e+01 -5.90565952e+01 -6.27802599e+01 | -1.28520671e+01 -5.90565952e+01 -6.27802599e+01 1 1.33301732e+01 3.60911360e+01 -4.09281310e+01 | 1.33301732e+01 3.60911360e+01 -4.09281310e+01 2 5.43443105e+01 -6.98472906e+01 4.78032892e+01 | 5.43443105e+01 -6.98472906e+01 4.78032892e+01 3 -5.48224166e+01 9.28127498e+01 5.59051016e+01 | -5.48224166e+01 9.28127498e+01 5.59051016e+01 4 -1.28520671e+01 -5.90565952e+01 -6.27802599e+01 | -1.28520671e+01 -5.90565952e+01 -6.27802599e+01 5 1.33301732e+01 3.60911360e+01 -4.09281310e+01 | 1.33301732e+01 3.60911360e+01 -4.09281310e+01 6 5.43443105e+01 -6.98472906e+01 4.78032892e+01 | 5.43443105e+01 -6.98472906e+01 4.78032892e+01 7 -5.48224166e+01 9.28127498e+01 5.59051016e+01 | -5.48224166e+01 9.28127498e+01 5.59051016e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-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)) = 836.8438997184803 2^p V(r_1,...,r_N) = 836.8438997184797 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 -4.86138900e+01 -1.10320093e+00 -1.18143485e+01 | -4.86138900e+01 -1.10320093e+00 -1.18143485e+01 1 4.30490995e+01 -5.18782567e+01 4.14732713e+01 | 4.30490995e+01 -5.18782567e+01 4.14732713e+01 2 6.23479877e+01 5.78990828e+01 -5.39008491e+01 | 6.23479877e+01 5.78990828e+01 -5.39008491e+01 3 -5.67831973e+01 -4.91762520e+00 2.42419263e+01 | -5.67831973e+01 -4.91762520e+00 2.42419263e+01 4 -4.86138900e+01 -1.10320093e+00 -1.18143485e+01 | -4.86138900e+01 -1.10320093e+00 -1.18143485e+01 5 4.30490995e+01 -5.18782567e+01 4.14732713e+01 | 4.30490995e+01 -5.18782567e+01 4.14732713e+01 6 6.23479877e+01 5.78990828e+01 -5.39008491e+01 | 6.23479877e+01 5.78990828e+01 -5.39008491e+01 7 -5.67831973e+01 -4.91762520e+00 2.42419263e+01 | -5.67831973e+01 -4.91762520e+00 2.42419263e+01 8 -4.86138900e+01 -1.10320093e+00 -1.18143485e+01 | -4.86138900e+01 -1.10320093e+00 -1.18143485e+01 9 4.30490995e+01 -5.18782567e+01 4.14732713e+01 | 4.30490995e+01 -5.18782567e+01 4.14732713e+01 10 6.23479877e+01 5.78990828e+01 -5.39008491e+01 | 6.23479877e+01 5.78990828e+01 -5.39008491e+01 11 -5.67831973e+01 -4.91762520e+00 2.42419263e+01 | -5.67831973e+01 -4.91762520e+00 2.42419263e+01 12 -4.86138900e+01 -1.10320093e+00 -1.18143485e+01 | -4.86138900e+01 -1.10320093e+00 -1.18143485e+01 13 4.30490995e+01 -5.18782567e+01 4.14732713e+01 | 4.30490995e+01 -5.18782567e+01 4.14732713e+01 14 6.23479877e+01 5.78990828e+01 -5.39008491e+01 | 6.23479877e+01 5.78990828e+01 -5.39008491e+01 15 -5.67831973e+01 -4.91762520e+00 2.42419263e+01 | -5.67831973e+01 -4.91762520e+00 2.42419263e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-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)) = 288.06504053289217 2^p V(r_1,...,r_N) = 288.0650405328922 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 -1.21736023e+02 -4.73695385e+01 -6.06829970e+01 | -1.21736023e+02 -4.73695385e+01 -6.06829970e+01 1 1.03879225e+02 6.40339708e+01 -5.52994933e+01 | 1.03879225e+02 6.40339708e+01 -5.52994933e+01 2 6.44671466e+01 -1.73947738e+01 6.29751018e+01 | 6.44671466e+01 -1.73947738e+01 6.29751018e+01 3 -4.66103491e+01 7.30341511e-01 5.30073886e+01 | -4.66103491e+01 7.30341511e-01 5.30073886e+01 4 -1.21736023e+02 -4.73695385e+01 -6.06829970e+01 | -1.21736023e+02 -4.73695385e+01 -6.06829970e+01 5 1.03879225e+02 6.40339708e+01 -5.52994933e+01 | 1.03879225e+02 6.40339708e+01 -5.52994933e+01 6 6.44671466e+01 -1.73947738e+01 6.29751018e+01 | 6.44671466e+01 -1.73947738e+01 6.29751018e+01 7 -4.66103491e+01 7.30341511e-01 5.30073886e+01 | -4.66103491e+01 7.30341511e-01 5.30073886e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-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)) = 204.47782898668302 2^p V(r_1,...,r_N) = 204.4778289866831 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 -3.51291612e+01 -3.91556798e+01 1.27818552e+01 | -3.51291612e+01 -3.91556798e+01 1.27818552e+01 1 3.35807158e+01 4.59201818e+01 -1.96579805e+01 | 3.35807158e+01 4.59201818e+01 -1.96579805e+01 2 3.02745746e+01 -4.36456261e+01 1.21511563e+01 | 3.02745746e+01 -4.36456261e+01 1.21511563e+01 3 -2.87261291e+01 3.68811241e+01 -5.27503096e+00 | -2.87261291e+01 3.68811241e+01 -5.27503096e+00 4 -3.51291612e+01 -3.91556798e+01 1.27818552e+01 | -3.51291612e+01 -3.91556798e+01 1.27818552e+01 5 3.35807158e+01 4.59201818e+01 -1.96579805e+01 | 3.35807158e+01 4.59201818e+01 -1.96579805e+01 6 3.02745746e+01 -4.36456261e+01 1.21511563e+01 | 3.02745746e+01 -4.36456261e+01 1.21511563e+01 7 -2.87261291e+01 3.68811241e+01 -5.27503096e+00 | -2.87261291e+01 3.68811241e+01 -5.27503096e+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)) = 2072.9809141891847 2^p V(r_1,...,r_N) = 2072.9809141891783 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 2.60172579e+00 -1.44016971e+00 -3.35752683e+00 | 2.60172579e+00 -1.44016971e+00 -3.35752683e+00 1 -1.85175146e+00 -2.55841206e-01 -1.38035940e+00 | -1.85175146e+00 -2.55841206e-01 -1.38035940e+00 2 -1.99151191e+00 -4.20818946e-01 2.49635830e+00 | -1.99151191e+00 -4.20818946e-01 2.49635830e+00 3 1.24153757e+00 2.11682986e+00 2.24152793e+00 | 1.24153757e+00 2.11682986e+00 2.24152793e+00 4 2.60172579e+00 -1.44016971e+00 -3.35752683e+00 | 2.60172579e+00 -1.44016971e+00 -3.35752683e+00 5 -1.85175146e+00 -2.55841206e-01 -1.38035940e+00 | -1.85175146e+00 -2.55841206e-01 -1.38035940e+00 6 -1.99151191e+00 -4.20818946e-01 2.49635830e+00 | -1.99151191e+00 -4.20818946e-01 2.49635830e+00 7 1.24153757e+00 2.11682986e+00 2.24152793e+00 | 1.24153757e+00 2.11682986e+00 2.24152793e+00 8 2.60172579e+00 -1.44016971e+00 -3.35752683e+00 | 2.60172579e+00 -1.44016971e+00 -3.35752683e+00 9 -1.85175146e+00 -2.55841206e-01 -1.38035940e+00 | -1.85175146e+00 -2.55841206e-01 -1.38035940e+00 10 -1.99151191e+00 -4.20818946e-01 2.49635830e+00 | -1.99151191e+00 -4.20818946e-01 2.49635830e+00 11 1.24153757e+00 2.11682986e+00 2.24152793e+00 | 1.24153757e+00 2.11682986e+00 2.24152793e+00 12 2.60172579e+00 -1.44016971e+00 -3.35752683e+00 | 2.60172579e+00 -1.44016971e+00 -3.35752683e+00 13 -1.85175146e+00 -2.55841206e-01 -1.38035940e+00 | -1.85175146e+00 -2.55841206e-01 -1.38035940e+00 14 -1.99151191e+00 -4.20818946e-01 2.49635830e+00 | -1.99151191e+00 -4.20818946e-01 2.49635830e+00 15 1.24153757e+00 2.11682986e+00 2.24152793e+00 | 1.24153757e+00 2.11682986e+00 2.24152793e+00 16 2.60172579e+00 -1.44016971e+00 -3.35752683e+00 | 2.60172579e+00 -1.44016971e+00 -3.35752683e+00 17 -1.85175146e+00 -2.55841206e-01 -1.38035940e+00 | -1.85175146e+00 -2.55841206e-01 -1.38035940e+00 18 -1.99151191e+00 -4.20818946e-01 2.49635830e+00 | -1.99151191e+00 -4.20818946e-01 2.49635830e+00 19 1.24153757e+00 2.11682986e+00 2.24152793e+00 | 1.24153757e+00 2.11682986e+00 2.24152793e+00 20 2.60172579e+00 -1.44016971e+00 -3.35752683e+00 | 2.60172579e+00 -1.44016971e+00 -3.35752683e+00 21 -1.85175146e+00 -2.55841206e-01 -1.38035940e+00 | -1.85175146e+00 -2.55841206e-01 -1.38035940e+00 22 -1.99151191e+00 -4.20818946e-01 2.49635830e+00 | -1.99151191e+00 -4.20818946e-01 2.49635830e+00 23 1.24153757e+00 2.11682986e+00 2.24152793e+00 | 1.24153757e+00 2.11682986e+00 2.24152793e+00 24 2.60172579e+00 -1.44016971e+00 -3.35752683e+00 | 2.60172579e+00 -1.44016971e+00 -3.35752683e+00 25 -1.85175146e+00 -2.55841206e-01 -1.38035940e+00 | -1.85175146e+00 -2.55841206e-01 -1.38035940e+00 26 -1.99151191e+00 -4.20818946e-01 2.49635830e+00 | -1.99151191e+00 -4.20818946e-01 2.49635830e+00 27 1.24153757e+00 2.11682986e+00 2.24152793e+00 | 1.24153757e+00 2.11682986e+00 2.24152793e+00 28 2.60172579e+00 -1.44016971e+00 -3.35752683e+00 | 2.60172579e+00 -1.44016971e+00 -3.35752683e+00 29 -1.85175146e+00 -2.55841206e-01 -1.38035940e+00 | -1.85175146e+00 -2.55841206e-01 -1.38035940e+00 30 -1.99151191e+00 -4.20818946e-01 2.49635830e+00 | -1.99151191e+00 -4.20818946e-01 2.49635830e+00 31 1.24153757e+00 2.11682986e+00 2.24152793e+00 | 1.24153757e+00 2.11682986e+00 2.24152793e+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)) = 568.3313470593063 2^p V(r_1,...,r_N) = 568.3313470593059 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 4.07801385e+00 -3.44217494e+00 -1.90423434e+01 | 4.07801385e+00 -3.44217494e+00 -1.90423434e+01 1 -4.77735210e+00 4.09581189e+00 -1.52486710e+01 | -4.77735210e+00 4.09581189e+00 -1.52486710e+01 2 -4.06191038e+00 -4.25687995e+00 1.89592119e+01 | -4.06191038e+00 -4.25687995e+00 1.89592119e+01 3 4.76124863e+00 3.60324300e+00 1.53318025e+01 | 4.76124863e+00 3.60324300e+00 1.53318025e+01 4 4.07801385e+00 -3.44217494e+00 -1.90423434e+01 | 4.07801385e+00 -3.44217494e+00 -1.90423434e+01 5 -4.77735210e+00 4.09581189e+00 -1.52486710e+01 | -4.77735210e+00 4.09581189e+00 -1.52486710e+01 6 -4.06191038e+00 -4.25687995e+00 1.89592119e+01 | -4.06191038e+00 -4.25687995e+00 1.89592119e+01 7 4.76124863e+00 3.60324300e+00 1.53318025e+01 | 4.76124863e+00 3.60324300e+00 1.53318025e+01 8 4.07801385e+00 -3.44217494e+00 -1.90423434e+01 | 4.07801385e+00 -3.44217494e+00 -1.90423434e+01 9 -4.77735210e+00 4.09581189e+00 -1.52486710e+01 | -4.77735210e+00 4.09581189e+00 -1.52486710e+01 10 -4.06191038e+00 -4.25687995e+00 1.89592119e+01 | -4.06191038e+00 -4.25687995e+00 1.89592119e+01 11 4.76124863e+00 3.60324300e+00 1.53318025e+01 | 4.76124863e+00 3.60324300e+00 1.53318025e+01 12 4.07801385e+00 -3.44217494e+00 -1.90423434e+01 | 4.07801385e+00 -3.44217494e+00 -1.90423434e+01 13 -4.77735210e+00 4.09581189e+00 -1.52486710e+01 | -4.77735210e+00 4.09581189e+00 -1.52486710e+01 14 -4.06191038e+00 -4.25687995e+00 1.89592119e+01 | -4.06191038e+00 -4.25687995e+00 1.89592119e+01 15 4.76124863e+00 3.60324300e+00 1.53318025e+01 | 4.76124863e+00 3.60324300e+00 1.53318025e+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)) = 550.2771326655402 2^p V(r_1,...,r_N) = 550.2771326655399 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 -2.66713343e+00 -1.60620391e+01 4.46661105e+00 | -2.66713343e+00 -1.60620391e+01 4.46661105e+00 1 -1.77391955e+00 1.58347734e+01 1.41658566e+00 | -1.77391955e+00 1.58347734e+01 1.41658566e+00 2 4.31265837e+00 -1.49644764e+01 -3.93471190e+00 | 4.31265837e+00 -1.49644764e+01 -3.93471190e+00 3 1.28394602e-01 1.51917421e+01 -1.94848481e+00 | 1.28394602e-01 1.51917421e+01 -1.94848481e+00 4 -2.66713343e+00 -1.60620391e+01 4.46661105e+00 | -2.66713343e+00 -1.60620391e+01 4.46661105e+00 5 -1.77391955e+00 1.58347734e+01 1.41658566e+00 | -1.77391955e+00 1.58347734e+01 1.41658566e+00 6 4.31265837e+00 -1.49644764e+01 -3.93471190e+00 | 4.31265837e+00 -1.49644764e+01 -3.93471190e+00 7 1.28394602e-01 1.51917421e+01 -1.94848481e+00 | 1.28394602e-01 1.51917421e+01 -1.94848481e+00 8 -2.66713343e+00 -1.60620391e+01 4.46661105e+00 | -2.66713343e+00 -1.60620391e+01 4.46661105e+00 9 -1.77391955e+00 1.58347734e+01 1.41658566e+00 | -1.77391955e+00 1.58347734e+01 1.41658566e+00 10 4.31265837e+00 -1.49644764e+01 -3.93471190e+00 | 4.31265837e+00 -1.49644764e+01 -3.93471190e+00 11 1.28394602e-01 1.51917421e+01 -1.94848481e+00 | 1.28394602e-01 1.51917421e+01 -1.94848481e+00 12 -2.66713343e+00 -1.60620391e+01 4.46661105e+00 | -2.66713343e+00 -1.60620391e+01 4.46661105e+00 13 -1.77391955e+00 1.58347734e+01 1.41658566e+00 | -1.77391955e+00 1.58347734e+01 1.41658566e+00 14 4.31265837e+00 -1.49644764e+01 -3.93471190e+00 | 4.31265837e+00 -1.49644764e+01 -3.93471190e+00 15 1.28394602e-01 1.51917421e+01 -1.94848481e+00 | 1.28394602e-01 1.51917421e+01 -1.94848481e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 148.8819583602847 2^p V(r_1,...,r_N) = 148.88195836028473 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 -3.95282200e+00 -1.28669404e+01 -1.07533277e+01 | -3.95282200e+00 -1.28669404e+01 -1.07533277e+01 1 4.81392686e+00 1.03912763e+01 -1.37108970e+01 | 4.81392686e+00 1.03912763e+01 -1.37108970e+01 2 2.40636872e+00 -1.14212054e+01 1.11675646e+01 | 2.40636872e+00 -1.14212054e+01 1.11675646e+01 3 -3.26747358e+00 1.38968694e+01 1.32966600e+01 | -3.26747358e+00 1.38968694e+01 1.32966600e+01 4 -3.95282200e+00 -1.28669404e+01 -1.07533277e+01 | -3.95282200e+00 -1.28669404e+01 -1.07533277e+01 5 4.81392686e+00 1.03912763e+01 -1.37108970e+01 | 4.81392686e+00 1.03912763e+01 -1.37108970e+01 6 2.40636872e+00 -1.14212054e+01 1.11675646e+01 | 2.40636872e+00 -1.14212054e+01 1.11675646e+01 7 -3.26747358e+00 1.38968694e+01 1.32966600e+01 | -3.26747358e+00 1.38968694e+01 1.32966600e+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)) = 529.2074368655747 2^p V(r_1,...,r_N) = 529.207436865575 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 -1.60158112e+01 4.46677569e+00 -4.95260393e+00 | -1.60158112e+01 4.46677569e+00 -4.95260393e+00 1 1.83862859e+01 -6.24135478e-01 -2.06725905e+00 | 1.83862859e+01 -6.24135478e-01 -2.06725905e+00 2 1.31626673e+01 -3.35843130e-01 2.22723479e+00 | 1.31626673e+01 -3.35843130e-01 2.22723479e+00 3 -1.55331420e+01 -3.50679708e+00 4.79262819e+00 | -1.55331420e+01 -3.50679708e+00 4.79262819e+00 4 -1.60158112e+01 4.46677569e+00 -4.95260393e+00 | -1.60158112e+01 4.46677569e+00 -4.95260393e+00 5 1.83862859e+01 -6.24135478e-01 -2.06725905e+00 | 1.83862859e+01 -6.24135478e-01 -2.06725905e+00 6 1.31626673e+01 -3.35843130e-01 2.22723479e+00 | 1.31626673e+01 -3.35843130e-01 2.22723479e+00 7 -1.55331420e+01 -3.50679708e+00 4.79262819e+00 | -1.55331420e+01 -3.50679708e+00 4.79262819e+00 8 -1.60158112e+01 4.46677569e+00 -4.95260393e+00 | -1.60158112e+01 4.46677569e+00 -4.95260393e+00 9 1.83862859e+01 -6.24135478e-01 -2.06725905e+00 | 1.83862859e+01 -6.24135478e-01 -2.06725905e+00 10 1.31626673e+01 -3.35843130e-01 2.22723479e+00 | 1.31626673e+01 -3.35843130e-01 2.22723479e+00 11 -1.55331420e+01 -3.50679708e+00 4.79262819e+00 | -1.55331420e+01 -3.50679708e+00 4.79262819e+00 12 -1.60158112e+01 4.46677569e+00 -4.95260393e+00 | -1.60158112e+01 4.46677569e+00 -4.95260393e+00 13 1.83862859e+01 -6.24135478e-01 -2.06725905e+00 | 1.83862859e+01 -6.24135478e-01 -2.06725905e+00 14 1.31626673e+01 -3.35843130e-01 2.22723479e+00 | 1.31626673e+01 -3.35843130e-01 2.22723479e+00 15 -1.55331420e+01 -3.50679708e+00 4.79262819e+00 | -1.55331420e+01 -3.50679708e+00 4.79262819e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 142.43102084491622 2^p V(r_1,...,r_N) = 142.43102084491625 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 -1.47109470e+01 -2.62436441e+00 -1.49731396e+01 | -1.47109470e+01 -2.62436441e+00 -1.49731396e+01 1 1.10548906e+01 3.28784066e+00 -1.08765907e+01 | 1.10548906e+01 3.28784066e+00 -1.08765907e+01 2 1.36304638e+01 -2.89323189e+00 1.46450927e+01 | 1.36304638e+01 -2.89323189e+00 1.46450927e+01 3 -9.97440741e+00 2.22975564e+00 1.12046376e+01 | -9.97440741e+00 2.22975564e+00 1.12046376e+01 4 -1.47109470e+01 -2.62436441e+00 -1.49731396e+01 | -1.47109470e+01 -2.62436441e+00 -1.49731396e+01 5 1.10548906e+01 3.28784066e+00 -1.08765907e+01 | 1.10548906e+01 3.28784066e+00 -1.08765907e+01 6 1.36304638e+01 -2.89323189e+00 1.46450927e+01 | 1.36304638e+01 -2.89323189e+00 1.46450927e+01 7 -9.97440741e+00 2.22975564e+00 1.12046376e+01 | -9.97440741e+00 2.22975564e+00 1.12046376e+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)) = 128.66900745886045 2^p V(r_1,...,r_N) = 128.6690074588605 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 -9.73196608e+00 -9.16138414e+00 -4.68455753e-01 | -9.73196608e+00 -9.16138414e+00 -4.68455753e-01 1 8.68849168e+00 9.92612413e+00 -2.32631616e-01 | 8.68849168e+00 9.92612413e+00 -2.32631616e-01 2 1.02941192e+01 -8.86721441e+00 -2.39076561e-01 | 1.02941192e+01 -8.86721441e+00 -2.39076561e-01 3 -9.25064484e+00 8.10247443e+00 9.40163930e-01 | -9.25064484e+00 8.10247443e+00 9.40163930e-01 4 -9.73196608e+00 -9.16138414e+00 -4.68455753e-01 | -9.73196608e+00 -9.16138414e+00 -4.68455753e-01 5 8.68849168e+00 9.92612413e+00 -2.32631616e-01 | 8.68849168e+00 9.92612413e+00 -2.32631616e-01 6 1.02941192e+01 -8.86721441e+00 -2.39076561e-01 | 1.02941192e+01 -8.86721441e+00 -2.39076561e-01 7 -9.25064484e+00 8.10247443e+00 9.40163930e-01 | -9.25064484e+00 8.10247443e+00 9.40163930e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTT (Configuration in file "config-CSi-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)) = -82.65529313351254 2^p V(r_1,...,r_N) = -82.65529313351377 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 -3.46349298e+00 5.82009682e+00 3.09113684e+00 | -3.46349298e+00 5.82009682e+00 3.09113684e+00 1 3.16149987e+00 -5.55109878e+00 1.94391148e+00 | 3.16149987e+00 -5.55109878e+00 1.94391148e+00 2 1.13203686e+01 9.65509532e+00 -9.25334538e+00 | 1.13203686e+01 9.65509532e+00 -9.25334538e+00 3 -1.10183755e+01 -9.92409336e+00 4.21829706e+00 | -1.10183755e+01 -9.92409336e+00 4.21829706e+00 4 -3.46349298e+00 5.82009682e+00 3.09113684e+00 | -3.46349298e+00 5.82009682e+00 3.09113684e+00 5 3.16149987e+00 -5.55109878e+00 1.94391148e+00 | 3.16149987e+00 -5.55109878e+00 1.94391148e+00 6 1.13203686e+01 9.65509532e+00 -9.25334538e+00 | 1.13203686e+01 9.65509532e+00 -9.25334538e+00 7 -1.10183755e+01 -9.92409336e+00 4.21829706e+00 | -1.10183755e+01 -9.92409336e+00 4.21829706e+00 8 -3.46349298e+00 5.82009682e+00 3.09113684e+00 | -3.46349298e+00 5.82009682e+00 3.09113684e+00 9 3.16149987e+00 -5.55109878e+00 1.94391148e+00 | 3.16149987e+00 -5.55109878e+00 1.94391148e+00 10 1.13203686e+01 9.65509532e+00 -9.25334538e+00 | 1.13203686e+01 9.65509532e+00 -9.25334538e+00 11 -1.10183755e+01 -9.92409336e+00 4.21829706e+00 | -1.10183755e+01 -9.92409336e+00 4.21829706e+00 12 -3.46349298e+00 5.82009682e+00 3.09113684e+00 | -3.46349298e+00 5.82009682e+00 3.09113684e+00 13 3.16149987e+00 -5.55109878e+00 1.94391148e+00 | 3.16149987e+00 -5.55109878e+00 1.94391148e+00 14 1.13203686e+01 9.65509532e+00 -9.25334538e+00 | 1.13203686e+01 9.65509532e+00 -9.25334538e+00 15 -1.10183755e+01 -9.92409336e+00 4.21829706e+00 | -1.10183755e+01 -9.92409336e+00 4.21829706e+00 16 -3.46349298e+00 5.82009682e+00 3.09113684e+00 | -3.46349298e+00 5.82009682e+00 3.09113684e+00 17 3.16149987e+00 -5.55109878e+00 1.94391148e+00 | 3.16149987e+00 -5.55109878e+00 1.94391148e+00 18 1.13203686e+01 9.65509532e+00 -9.25334538e+00 | 1.13203686e+01 9.65509532e+00 -9.25334538e+00 19 -1.10183755e+01 -9.92409336e+00 4.21829706e+00 | -1.10183755e+01 -9.92409336e+00 4.21829706e+00 20 -3.46349298e+00 5.82009682e+00 3.09113684e+00 | -3.46349298e+00 5.82009682e+00 3.09113684e+00 21 3.16149987e+00 -5.55109878e+00 1.94391148e+00 | 3.16149987e+00 -5.55109878e+00 1.94391148e+00 22 1.13203686e+01 9.65509532e+00 -9.25334538e+00 | 1.13203686e+01 9.65509532e+00 -9.25334538e+00 23 -1.10183755e+01 -9.92409336e+00 4.21829706e+00 | -1.10183755e+01 -9.92409336e+00 4.21829706e+00 24 -3.46349298e+00 5.82009682e+00 3.09113684e+00 | -3.46349298e+00 5.82009682e+00 3.09113684e+00 25 3.16149987e+00 -5.55109878e+00 1.94391148e+00 | 3.16149987e+00 -5.55109878e+00 1.94391148e+00 26 1.13203686e+01 9.65509532e+00 -9.25334538e+00 | 1.13203686e+01 9.65509532e+00 -9.25334538e+00 27 -1.10183755e+01 -9.92409336e+00 4.21829706e+00 | -1.10183755e+01 -9.92409336e+00 4.21829706e+00 28 -3.46349298e+00 5.82009682e+00 3.09113684e+00 | -3.46349298e+00 5.82009682e+00 3.09113684e+00 29 3.16149987e+00 -5.55109878e+00 1.94391148e+00 | 3.16149987e+00 -5.55109878e+00 1.94391148e+00 30 1.13203686e+01 9.65509532e+00 -9.25334538e+00 | 1.13203686e+01 9.65509532e+00 -9.25334538e+00 31 -1.10183755e+01 -9.92409336e+00 4.21829706e+00 | -1.10183755e+01 -9.92409336e+00 4.21829706e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTF (Configuration in file "config-CSi-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)) = -59.10505145960243 2^p V(r_1,...,r_N) = -59.105051459602464 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 -3.74479542e+00 -1.15866272e+00 -1.83631992e+00 | -3.74479542e+00 -1.15866272e+00 -1.83631992e+00 1 9.96175670e+00 4.47849975e-01 -1.49731814e+01 | 9.96175670e+00 4.47849975e-01 -1.49731814e+01 2 5.11524779e+00 2.75966338e+00 1.31632724e+00 | 5.11524779e+00 2.75966338e+00 1.31632724e+00 3 -1.13322091e+01 -2.04885063e+00 1.54931740e+01 | -1.13322091e+01 -2.04885063e+00 1.54931740e+01 4 -3.74479542e+00 -1.15866272e+00 -1.83631992e+00 | -3.74479542e+00 -1.15866272e+00 -1.83631992e+00 5 9.96175670e+00 4.47849975e-01 -1.49731814e+01 | 9.96175670e+00 4.47849975e-01 -1.49731814e+01 6 5.11524779e+00 2.75966338e+00 1.31632724e+00 | 5.11524779e+00 2.75966338e+00 1.31632724e+00 7 -1.13322091e+01 -2.04885063e+00 1.54931740e+01 | -1.13322091e+01 -2.04885063e+00 1.54931740e+01 8 -3.74479542e+00 -1.15866272e+00 -1.83631992e+00 | -3.74479542e+00 -1.15866272e+00 -1.83631992e+00 9 9.96175670e+00 4.47849975e-01 -1.49731814e+01 | 9.96175670e+00 4.47849975e-01 -1.49731814e+01 10 5.11524779e+00 2.75966338e+00 1.31632724e+00 | 5.11524779e+00 2.75966338e+00 1.31632724e+00 11 -1.13322091e+01 -2.04885063e+00 1.54931740e+01 | -1.13322091e+01 -2.04885063e+00 1.54931740e+01 12 -3.74479542e+00 -1.15866272e+00 -1.83631992e+00 | -3.74479542e+00 -1.15866272e+00 -1.83631992e+00 13 9.96175670e+00 4.47849975e-01 -1.49731814e+01 | 9.96175670e+00 4.47849975e-01 -1.49731814e+01 14 5.11524779e+00 2.75966338e+00 1.31632724e+00 | 5.11524779e+00 2.75966338e+00 1.31632724e+00 15 -1.13322091e+01 -2.04885063e+00 1.54931740e+01 | -1.13322091e+01 -2.04885063e+00 1.54931740e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFT (Configuration in file "config-CSi-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)) = 49.33760177770622 2^p V(r_1,...,r_N) = 49.337601777705835 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 -8.74743804e+00 9.48292314e+00 -3.50729954e+01 | -8.74743804e+00 9.48292314e+00 -3.50729954e+01 1 -1.99622556e+00 -1.31467639e+01 9.60416934e-01 | -1.99622556e+00 -1.31467639e+01 9.60416934e-01 2 6.28582439e+00 9.25328835e+00 2.75410785e+01 | 6.28582439e+00 9.25328835e+00 2.75410785e+01 3 4.45783921e+00 -5.58944758e+00 6.57150000e+00 | 4.45783921e+00 -5.58944758e+00 6.57150000e+00 4 -8.74743804e+00 9.48292314e+00 -3.50729954e+01 | -8.74743804e+00 9.48292314e+00 -3.50729954e+01 5 -1.99622556e+00 -1.31467639e+01 9.60416934e-01 | -1.99622556e+00 -1.31467639e+01 9.60416934e-01 6 6.28582439e+00 9.25328835e+00 2.75410785e+01 | 6.28582439e+00 9.25328835e+00 2.75410785e+01 7 4.45783921e+00 -5.58944758e+00 6.57150000e+00 | 4.45783921e+00 -5.58944758e+00 6.57150000e+00 8 -8.74743804e+00 9.48292314e+00 -3.50729954e+01 | -8.74743804e+00 9.48292314e+00 -3.50729954e+01 9 -1.99622556e+00 -1.31467639e+01 9.60416934e-01 | -1.99622556e+00 -1.31467639e+01 9.60416934e-01 10 6.28582439e+00 9.25328835e+00 2.75410785e+01 | 6.28582439e+00 9.25328835e+00 2.75410785e+01 11 4.45783921e+00 -5.58944758e+00 6.57150000e+00 | 4.45783921e+00 -5.58944758e+00 6.57150000e+00 12 -8.74743804e+00 9.48292314e+00 -3.50729954e+01 | -8.74743804e+00 9.48292314e+00 -3.50729954e+01 13 -1.99622556e+00 -1.31467639e+01 9.60416934e-01 | -1.99622556e+00 -1.31467639e+01 9.60416934e-01 14 6.28582439e+00 9.25328835e+00 2.75410785e+01 | 6.28582439e+00 9.25328835e+00 2.75410785e+01 15 4.45783921e+00 -5.58944758e+00 6.57150000e+00 | 4.45783921e+00 -5.58944758e+00 6.57150000e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFF (Configuration in file "config-CSi-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)) = -0.32004537281131973 2^p V(r_1,...,r_N) = -0.3200453728113285 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 -1.89975001e+01 -3.63243421e+00 -1.72250607e+01 | -1.89975001e+01 -3.63243421e+00 -1.72250607e+01 1 1.56139099e+01 4.79334447e+01 -4.34887102e+01 | 1.56139099e+01 4.79334447e+01 -4.34887102e+01 2 2.01225464e+01 -5.63539743e+01 5.44900170e+01 | 2.01225464e+01 -5.63539743e+01 5.44900170e+01 3 -1.67389561e+01 1.20529638e+01 6.22375383e+00 | -1.67389561e+01 1.20529638e+01 6.22375383e+00 4 -1.89975001e+01 -3.63243421e+00 -1.72250607e+01 | -1.89975001e+01 -3.63243421e+00 -1.72250607e+01 5 1.56139099e+01 4.79334447e+01 -4.34887102e+01 | 1.56139099e+01 4.79334447e+01 -4.34887102e+01 6 2.01225464e+01 -5.63539743e+01 5.44900170e+01 | 2.01225464e+01 -5.63539743e+01 5.44900170e+01 7 -1.67389561e+01 1.20529638e+01 6.22375383e+00 | -1.67389561e+01 1.20529638e+01 6.22375383e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTT (Configuration in file "config-CSi-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)) = 39.659560538737054 2^p V(r_1,...,r_N) = 39.65956053873719 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 1.11807691e+01 1.90502409e+00 3.45890128e+00 | 1.11807691e+01 1.90502409e+00 3.45890128e+00 1 -1.24500345e+01 -1.92778842e+00 1.76520762e+00 | -1.24500345e+01 -1.92778842e+00 1.76520762e+00 2 -1.09361972e+01 1.22259032e+00 2.46689444e+00 | -1.09361972e+01 1.22259032e+00 2.46689444e+00 3 1.22054625e+01 -1.19982600e+00 -7.69100334e+00 | 1.22054625e+01 -1.19982600e+00 -7.69100334e+00 4 1.11807691e+01 1.90502409e+00 3.45890128e+00 | 1.11807691e+01 1.90502409e+00 3.45890128e+00 5 -1.24500345e+01 -1.92778842e+00 1.76520762e+00 | -1.24500345e+01 -1.92778842e+00 1.76520762e+00 6 -1.09361972e+01 1.22259032e+00 2.46689444e+00 | -1.09361972e+01 1.22259032e+00 2.46689444e+00 7 1.22054625e+01 -1.19982600e+00 -7.69100334e+00 | 1.22054625e+01 -1.19982600e+00 -7.69100334e+00 8 1.11807691e+01 1.90502409e+00 3.45890128e+00 | 1.11807691e+01 1.90502409e+00 3.45890128e+00 9 -1.24500345e+01 -1.92778842e+00 1.76520762e+00 | -1.24500345e+01 -1.92778842e+00 1.76520762e+00 10 -1.09361972e+01 1.22259032e+00 2.46689444e+00 | -1.09361972e+01 1.22259032e+00 2.46689444e+00 11 1.22054625e+01 -1.19982600e+00 -7.69100334e+00 | 1.22054625e+01 -1.19982600e+00 -7.69100334e+00 12 1.11807691e+01 1.90502409e+00 3.45890128e+00 | 1.11807691e+01 1.90502409e+00 3.45890128e+00 13 -1.24500345e+01 -1.92778842e+00 1.76520762e+00 | -1.24500345e+01 -1.92778842e+00 1.76520762e+00 14 -1.09361972e+01 1.22259032e+00 2.46689444e+00 | -1.09361972e+01 1.22259032e+00 2.46689444e+00 15 1.22054625e+01 -1.19982600e+00 -7.69100334e+00 | 1.22054625e+01 -1.19982600e+00 -7.69100334e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTF (Configuration in file "config-CSi-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)) = 4.864396077483723 2^p V(r_1,...,r_N) = 4.864396077483822 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 -2.13638899e-01 3.18610445e-01 -9.30968347e+00 | -2.13638899e-01 3.18610445e-01 -9.30968347e+00 1 -2.80550031e+00 1.38348845e+01 -3.04865570e+01 | -2.80550031e+00 1.38348845e+01 -3.04865570e+01 2 3.56334437e+01 -5.41324516e+01 3.38345972e+01 | 3.56334437e+01 -5.41324516e+01 3.38345972e+01 3 -3.26143045e+01 3.99789567e+01 5.96164321e+00 | -3.26143045e+01 3.99789567e+01 5.96164321e+00 4 -2.13638899e-01 3.18610445e-01 -9.30968347e+00 | -2.13638899e-01 3.18610445e-01 -9.30968347e+00 5 -2.80550031e+00 1.38348845e+01 -3.04865570e+01 | -2.80550031e+00 1.38348845e+01 -3.04865570e+01 6 3.56334437e+01 -5.41324516e+01 3.38345972e+01 | 3.56334437e+01 -5.41324516e+01 3.38345972e+01 7 -3.26143045e+01 3.99789567e+01 5.96164321e+00 | -3.26143045e+01 3.99789567e+01 5.96164321e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FFT (Configuration in file "config-CSi-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)) = -20.255118748464568 2^p V(r_1,...,r_N) = -20.25511874846457 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 -1.49723654e+01 -2.42287290e+01 -1.35672042e+00 | -1.49723654e+01 -2.42287290e+01 -1.35672042e+00 1 2.81025661e+01 2.53802666e+01 -1.26381943e+01 | 2.81025661e+01 2.53802666e+01 -1.26381943e+01 2 -1.71544248e+00 -2.95844186e-01 8.52764173e-01 | -1.71544248e+00 -2.95844186e-01 8.52764173e-01 3 -1.14147583e+01 -8.55693435e-01 1.31421505e+01 | -1.14147583e+01 -8.55693435e-01 1.31421505e+01 4 -1.49723654e+01 -2.42287290e+01 -1.35672042e+00 | -1.49723654e+01 -2.42287290e+01 -1.35672042e+00 5 2.81025661e+01 2.53802666e+01 -1.26381943e+01 | 2.81025661e+01 2.53802666e+01 -1.26381943e+01 6 -1.71544248e+00 -2.95844186e-01 8.52764173e-01 | -1.71544248e+00 -2.95844186e-01 8.52764173e-01 7 -1.14147583e+01 -8.55693435e-01 1.31421505e+01 | -1.14147583e+01 -8.55693435e-01 1.31421505e+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 07:54:25) ===