Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-29 18:29:14) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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)) = 2861.5546057631027 2^p V(r_1,...,r_N) = 2861.5546057631236 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 3.97144526e+01 -7.71149154e+01 -3.53125136e+01 | 3.97144526e+01 -7.71149154e+01 -3.53125136e+01 1 -7.19766316e+01 4.73379253e+01 -3.17870815e+01 | -7.19766316e+01 4.73379253e+01 -3.17870815e+01 2 -3.38707016e+00 -1.74623963e+01 -1.28127669e+00 | -3.38707016e+00 -1.74623963e+01 -1.28127669e+00 3 3.56492492e+01 4.72393864e+01 6.83808717e+01 | 3.56492492e+01 4.72393864e+01 6.83808717e+01 4 3.97144526e+01 -7.71149154e+01 -3.53125136e+01 | 3.97144526e+01 -7.71149154e+01 -3.53125136e+01 5 -7.19766316e+01 4.73379253e+01 -3.17870815e+01 | -7.19766316e+01 4.73379253e+01 -3.17870815e+01 6 -3.38707016e+00 -1.74623963e+01 -1.28127669e+00 | -3.38707016e+00 -1.74623963e+01 -1.28127669e+00 7 3.56492492e+01 4.72393864e+01 6.83808717e+01 | 3.56492492e+01 4.72393864e+01 6.83808717e+01 8 3.97144526e+01 -7.71149154e+01 -3.53125136e+01 | 3.97144526e+01 -7.71149154e+01 -3.53125136e+01 9 -7.19766316e+01 4.73379253e+01 -3.17870815e+01 | -7.19766316e+01 4.73379253e+01 -3.17870815e+01 10 -3.38707016e+00 -1.74623963e+01 -1.28127669e+00 | -3.38707016e+00 -1.74623963e+01 -1.28127669e+00 11 3.56492492e+01 4.72393864e+01 6.83808717e+01 | 3.56492492e+01 4.72393864e+01 6.83808717e+01 12 3.97144526e+01 -7.71149154e+01 -3.53125136e+01 | 3.97144526e+01 -7.71149154e+01 -3.53125136e+01 13 -7.19766316e+01 4.73379253e+01 -3.17870815e+01 | -7.19766316e+01 4.73379253e+01 -3.17870815e+01 14 -3.38707016e+00 -1.74623963e+01 -1.28127669e+00 | -3.38707016e+00 -1.74623963e+01 -1.28127669e+00 15 3.56492492e+01 4.72393864e+01 6.83808717e+01 | 3.56492492e+01 4.72393864e+01 6.83808717e+01 16 3.97144526e+01 -7.71149154e+01 -3.53125136e+01 | 3.97144526e+01 -7.71149154e+01 -3.53125136e+01 17 -7.19766316e+01 4.73379253e+01 -3.17870815e+01 | -7.19766316e+01 4.73379253e+01 -3.17870815e+01 18 -3.38707016e+00 -1.74623963e+01 -1.28127669e+00 | -3.38707016e+00 -1.74623963e+01 -1.28127669e+00 19 3.56492492e+01 4.72393864e+01 6.83808717e+01 | 3.56492492e+01 4.72393864e+01 6.83808717e+01 20 3.97144526e+01 -7.71149154e+01 -3.53125136e+01 | 3.97144526e+01 -7.71149154e+01 -3.53125136e+01 21 -7.19766316e+01 4.73379253e+01 -3.17870815e+01 | -7.19766316e+01 4.73379253e+01 -3.17870815e+01 22 -3.38707016e+00 -1.74623963e+01 -1.28127669e+00 | -3.38707016e+00 -1.74623963e+01 -1.28127669e+00 23 3.56492492e+01 4.72393864e+01 6.83808717e+01 | 3.56492492e+01 4.72393864e+01 6.83808717e+01 24 3.97144526e+01 -7.71149154e+01 -3.53125136e+01 | 3.97144526e+01 -7.71149154e+01 -3.53125136e+01 25 -7.19766316e+01 4.73379253e+01 -3.17870815e+01 | -7.19766316e+01 4.73379253e+01 -3.17870815e+01 26 -3.38707016e+00 -1.74623963e+01 -1.28127669e+00 | -3.38707016e+00 -1.74623963e+01 -1.28127669e+00 27 3.56492492e+01 4.72393864e+01 6.83808717e+01 | 3.56492492e+01 4.72393864e+01 6.83808717e+01 28 3.97144526e+01 -7.71149154e+01 -3.53125136e+01 | 3.97144526e+01 -7.71149154e+01 -3.53125136e+01 29 -7.19766316e+01 4.73379253e+01 -3.17870815e+01 | -7.19766316e+01 4.73379253e+01 -3.17870815e+01 30 -3.38707016e+00 -1.74623963e+01 -1.28127669e+00 | -3.38707016e+00 -1.74623963e+01 -1.28127669e+00 31 3.56492492e+01 4.72393864e+01 6.83808717e+01 | 3.56492492e+01 4.72393864e+01 6.83808717e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 857.8302640806643 2^p V(r_1,...,r_N) = 857.8302640806644 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.62294103e+01 7.91280407e+01 -7.23742889e+01 | 5.62294103e+01 7.91280407e+01 -7.23742889e+01 1 -7.21034888e+01 -4.26540853e+01 -6.59985383e+01 | -7.21034888e+01 -4.26540853e+01 -6.59985383e+01 2 -3.01610334e+01 -2.30917802e+01 4.98842082e+01 | -3.01610334e+01 -2.30917802e+01 4.98842082e+01 3 4.60351118e+01 -1.33821752e+01 8.84886190e+01 | 4.60351118e+01 -1.33821752e+01 8.84886190e+01 4 5.62294103e+01 7.91280407e+01 -7.23742889e+01 | 5.62294103e+01 7.91280407e+01 -7.23742889e+01 5 -7.21034888e+01 -4.26540853e+01 -6.59985383e+01 | -7.21034888e+01 -4.26540853e+01 -6.59985383e+01 6 -3.01610334e+01 -2.30917802e+01 4.98842082e+01 | -3.01610334e+01 -2.30917802e+01 4.98842082e+01 7 4.60351118e+01 -1.33821752e+01 8.84886190e+01 | 4.60351118e+01 -1.33821752e+01 8.84886190e+01 8 5.62294103e+01 7.91280407e+01 -7.23742889e+01 | 5.62294103e+01 7.91280407e+01 -7.23742889e+01 9 -7.21034888e+01 -4.26540853e+01 -6.59985383e+01 | -7.21034888e+01 -4.26540853e+01 -6.59985383e+01 10 -3.01610334e+01 -2.30917802e+01 4.98842082e+01 | -3.01610334e+01 -2.30917802e+01 4.98842082e+01 11 4.60351118e+01 -1.33821752e+01 8.84886190e+01 | 4.60351118e+01 -1.33821752e+01 8.84886190e+01 12 5.62294103e+01 7.91280407e+01 -7.23742889e+01 | 5.62294103e+01 7.91280407e+01 -7.23742889e+01 13 -7.21034888e+01 -4.26540853e+01 -6.59985383e+01 | -7.21034888e+01 -4.26540853e+01 -6.59985383e+01 14 -3.01610334e+01 -2.30917802e+01 4.98842082e+01 | -3.01610334e+01 -2.30917802e+01 4.98842082e+01 15 4.60351118e+01 -1.33821752e+01 8.84886190e+01 | 4.60351118e+01 -1.33821752e+01 8.84886190e+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)) = 255.6726247099922 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)) = 836.8438997184802 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)) = 261.6426508090055 2^p V(r_1,...,r_N) = 261.6426508090054 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 -7.75748213e+01 -4.83751194e+00 -6.53020276e+01 | -7.75748213e+01 -4.83751194e+00 -6.53020276e+01 1 4.64650898e+01 1.59435506e+01 -4.88230929e+01 | 4.64650898e+01 1.59435506e+01 -4.88230929e+01 2 7.90253961e+01 4.90189565e+00 6.89531779e+01 | 7.90253961e+01 4.90189565e+00 6.89531779e+01 3 -4.79156647e+01 -1.60079343e+01 4.51719425e+01 | -4.79156647e+01 -1.60079343e+01 4.51719425e+01 4 -7.75748213e+01 -4.83751194e+00 -6.53020276e+01 | -7.75748213e+01 -4.83751194e+00 -6.53020276e+01 5 4.64650898e+01 1.59435506e+01 -4.88230929e+01 | 4.64650898e+01 1.59435506e+01 -4.88230929e+01 6 7.90253961e+01 4.90189565e+00 6.89531779e+01 | 7.90253961e+01 4.90189565e+00 6.89531779e+01 7 -4.79156647e+01 -1.60079343e+01 4.51719425e+01 | -4.79156647e+01 -1.60079343e+01 4.51719425e+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)) = 324.0622507275935 2^p V(r_1,...,r_N) = 324.06225072759327 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 -8.72987571e+01 -6.26679484e+01 6.32588422e+01 | -8.72987571e+01 -6.26679484e+01 6.32588422e+01 1 7.22268123e+01 5.94025787e+01 -3.91653595e+01 | 7.22268123e+01 5.94025787e+01 -3.91653595e+01 2 1.28194838e+02 -8.34262389e+01 -3.47588495e+01 | 1.28194838e+02 -8.34262389e+01 -3.47588495e+01 3 -1.13122893e+02 8.66916087e+01 1.06653668e+01 | -1.13122893e+02 8.66916087e+01 1.06653668e+01 4 -8.72987571e+01 -6.26679484e+01 6.32588422e+01 | -8.72987571e+01 -6.26679484e+01 6.32588422e+01 5 7.22268123e+01 5.94025787e+01 -3.91653595e+01 | 7.22268123e+01 5.94025787e+01 -3.91653595e+01 6 1.28194838e+02 -8.34262389e+01 -3.47588495e+01 | 1.28194838e+02 -8.34262389e+01 -3.47588495e+01 7 -1.13122893e+02 8.66916087e+01 1.06653668e+01 | -1.13122893e+02 8.66916087e+01 1.06653668e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2068.7168846598383 2^p V(r_1,...,r_N) = 2068.7168846598393 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 -8.66802830e-01 -3.71345723e-01 -1.24032874e+00 | -8.66802830e-01 -3.71345723e-01 -1.24032874e+00 1 -1.83254899e-01 -1.30344507e+00 -1.64513815e+00 | -1.83254899e-01 -1.30344507e+00 -1.64513815e+00 2 1.22709323e-01 7.54433191e-01 2.59724696e+00 | 1.22709323e-01 7.54433191e-01 2.59724696e+00 3 9.27348406e-01 9.20357601e-01 2.88219940e-01 | 9.27348406e-01 9.20357601e-01 2.88219940e-01 4 -8.66802830e-01 -3.71345723e-01 -1.24032874e+00 | -8.66802830e-01 -3.71345723e-01 -1.24032874e+00 5 -1.83254899e-01 -1.30344507e+00 -1.64513815e+00 | -1.83254899e-01 -1.30344507e+00 -1.64513815e+00 6 1.22709323e-01 7.54433191e-01 2.59724696e+00 | 1.22709323e-01 7.54433191e-01 2.59724696e+00 7 9.27348406e-01 9.20357601e-01 2.88219940e-01 | 9.27348406e-01 9.20357601e-01 2.88219940e-01 8 -8.66802830e-01 -3.71345723e-01 -1.24032874e+00 | -8.66802830e-01 -3.71345723e-01 -1.24032874e+00 9 -1.83254899e-01 -1.30344507e+00 -1.64513815e+00 | -1.83254899e-01 -1.30344507e+00 -1.64513815e+00 10 1.22709323e-01 7.54433191e-01 2.59724696e+00 | 1.22709323e-01 7.54433191e-01 2.59724696e+00 11 9.27348406e-01 9.20357601e-01 2.88219940e-01 | 9.27348406e-01 9.20357601e-01 2.88219940e-01 12 -8.66802830e-01 -3.71345723e-01 -1.24032874e+00 | -8.66802830e-01 -3.71345723e-01 -1.24032874e+00 13 -1.83254899e-01 -1.30344507e+00 -1.64513815e+00 | -1.83254899e-01 -1.30344507e+00 -1.64513815e+00 14 1.22709323e-01 7.54433191e-01 2.59724696e+00 | 1.22709323e-01 7.54433191e-01 2.59724696e+00 15 9.27348406e-01 9.20357601e-01 2.88219940e-01 | 9.27348406e-01 9.20357601e-01 2.88219940e-01 16 -8.66802830e-01 -3.71345723e-01 -1.24032874e+00 | -8.66802830e-01 -3.71345723e-01 -1.24032874e+00 17 -1.83254899e-01 -1.30344507e+00 -1.64513815e+00 | -1.83254899e-01 -1.30344507e+00 -1.64513815e+00 18 1.22709323e-01 7.54433191e-01 2.59724696e+00 | 1.22709323e-01 7.54433191e-01 2.59724696e+00 19 9.27348406e-01 9.20357601e-01 2.88219940e-01 | 9.27348406e-01 9.20357601e-01 2.88219940e-01 20 -8.66802830e-01 -3.71345723e-01 -1.24032874e+00 | -8.66802830e-01 -3.71345723e-01 -1.24032874e+00 21 -1.83254899e-01 -1.30344507e+00 -1.64513815e+00 | -1.83254899e-01 -1.30344507e+00 -1.64513815e+00 22 1.22709323e-01 7.54433191e-01 2.59724696e+00 | 1.22709323e-01 7.54433191e-01 2.59724696e+00 23 9.27348406e-01 9.20357601e-01 2.88219940e-01 | 9.27348406e-01 9.20357601e-01 2.88219940e-01 24 -8.66802830e-01 -3.71345723e-01 -1.24032874e+00 | -8.66802830e-01 -3.71345723e-01 -1.24032874e+00 25 -1.83254899e-01 -1.30344507e+00 -1.64513815e+00 | -1.83254899e-01 -1.30344507e+00 -1.64513815e+00 26 1.22709323e-01 7.54433191e-01 2.59724696e+00 | 1.22709323e-01 7.54433191e-01 2.59724696e+00 27 9.27348406e-01 9.20357601e-01 2.88219940e-01 | 9.27348406e-01 9.20357601e-01 2.88219940e-01 28 -8.66802830e-01 -3.71345723e-01 -1.24032874e+00 | -8.66802830e-01 -3.71345723e-01 -1.24032874e+00 29 -1.83254899e-01 -1.30344507e+00 -1.64513815e+00 | -1.83254899e-01 -1.30344507e+00 -1.64513815e+00 30 1.22709323e-01 7.54433191e-01 2.59724696e+00 | 1.22709323e-01 7.54433191e-01 2.59724696e+00 31 9.27348406e-01 9.20357601e-01 2.88219940e-01 | 9.27348406e-01 9.20357601e-01 2.88219940e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 543.1224743363684 2^p V(r_1,...,r_N) = 543.1224743363688 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 -3.32687502e+00 -3.38764739e+00 -1.67519535e+01 | -3.32687502e+00 -3.38764739e+00 -1.67519535e+01 1 3.30080611e+00 2.91549349e+00 -1.56516826e+01 | 3.30080611e+00 2.91549349e+00 -1.56516826e+01 2 3.15758546e+00 -2.29119584e+00 1.66769228e+01 | 3.15758546e+00 -2.29119584e+00 1.66769228e+01 3 -3.13151655e+00 2.76334974e+00 1.57267133e+01 | -3.13151655e+00 2.76334974e+00 1.57267133e+01 4 -3.32687502e+00 -3.38764739e+00 -1.67519535e+01 | -3.32687502e+00 -3.38764739e+00 -1.67519535e+01 5 3.30080611e+00 2.91549349e+00 -1.56516826e+01 | 3.30080611e+00 2.91549349e+00 -1.56516826e+01 6 3.15758546e+00 -2.29119584e+00 1.66769228e+01 | 3.15758546e+00 -2.29119584e+00 1.66769228e+01 7 -3.13151655e+00 2.76334974e+00 1.57267133e+01 | -3.13151655e+00 2.76334974e+00 1.57267133e+01 8 -3.32687502e+00 -3.38764739e+00 -1.67519535e+01 | -3.32687502e+00 -3.38764739e+00 -1.67519535e+01 9 3.30080611e+00 2.91549349e+00 -1.56516826e+01 | 3.30080611e+00 2.91549349e+00 -1.56516826e+01 10 3.15758546e+00 -2.29119584e+00 1.66769228e+01 | 3.15758546e+00 -2.29119584e+00 1.66769228e+01 11 -3.13151655e+00 2.76334974e+00 1.57267133e+01 | -3.13151655e+00 2.76334974e+00 1.57267133e+01 12 -3.32687502e+00 -3.38764739e+00 -1.67519535e+01 | -3.32687502e+00 -3.38764739e+00 -1.67519535e+01 13 3.30080611e+00 2.91549349e+00 -1.56516826e+01 | 3.30080611e+00 2.91549349e+00 -1.56516826e+01 14 3.15758546e+00 -2.29119584e+00 1.66769228e+01 | 3.15758546e+00 -2.29119584e+00 1.66769228e+01 15 -3.13151655e+00 2.76334974e+00 1.57267133e+01 | -3.13151655e+00 2.76334974e+00 1.57267133e+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)) = 549.8520477964666 2^p V(r_1,...,r_N) = 549.8520477964671 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 -2.66391537e+00 -1.64895584e+01 -3.06053135e+00 | -2.66391537e+00 -1.64895584e+01 -3.06053135e+00 1 7.20168945e-01 1.57362081e+01 -9.29678603e-01 | 7.20168945e-01 1.57362081e+01 -9.29678603e-01 2 4.71185165e+00 -1.65599540e+01 2.19739199e+00 | 4.71185165e+00 -1.65599540e+01 2.19739199e+00 3 -2.76810522e+00 1.73133043e+01 1.79281796e+00 | -2.76810522e+00 1.73133043e+01 1.79281796e+00 4 -2.66391537e+00 -1.64895584e+01 -3.06053135e+00 | -2.66391537e+00 -1.64895584e+01 -3.06053135e+00 5 7.20168945e-01 1.57362081e+01 -9.29678603e-01 | 7.20168945e-01 1.57362081e+01 -9.29678603e-01 6 4.71185165e+00 -1.65599540e+01 2.19739199e+00 | 4.71185165e+00 -1.65599540e+01 2.19739199e+00 7 -2.76810522e+00 1.73133043e+01 1.79281796e+00 | -2.76810522e+00 1.73133043e+01 1.79281796e+00 8 -2.66391537e+00 -1.64895584e+01 -3.06053135e+00 | -2.66391537e+00 -1.64895584e+01 -3.06053135e+00 9 7.20168945e-01 1.57362081e+01 -9.29678603e-01 | 7.20168945e-01 1.57362081e+01 -9.29678603e-01 10 4.71185165e+00 -1.65599540e+01 2.19739199e+00 | 4.71185165e+00 -1.65599540e+01 2.19739199e+00 11 -2.76810522e+00 1.73133043e+01 1.79281796e+00 | -2.76810522e+00 1.73133043e+01 1.79281796e+00 12 -2.66391537e+00 -1.64895584e+01 -3.06053135e+00 | -2.66391537e+00 -1.64895584e+01 -3.06053135e+00 13 7.20168945e-01 1.57362081e+01 -9.29678603e-01 | 7.20168945e-01 1.57362081e+01 -9.29678603e-01 14 4.71185165e+00 -1.65599540e+01 2.19739199e+00 | 4.71185165e+00 -1.65599540e+01 2.19739199e+00 15 -2.76810522e+00 1.73133043e+01 1.79281796e+00 | -2.76810522e+00 1.73133043e+01 1.79281796e+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)) = 132.440123739738 2^p V(r_1,...,r_N) = 132.44012373973797 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 1.80184535e+00 -9.46338813e+00 -9.45716306e+00 | 1.80184535e+00 -9.46338813e+00 -9.45716306e+00 1 1.31387325e-01 1.15914668e+01 -1.07040629e+01 | 1.31387325e-01 1.15914668e+01 -1.07040629e+01 2 -7.59061875e-01 -1.14364490e+01 1.00910460e+01 | -7.59061875e-01 -1.14364490e+01 1.00910460e+01 3 -1.17417080e+00 9.30837033e+00 1.00701799e+01 | -1.17417080e+00 9.30837033e+00 1.00701799e+01 4 1.80184535e+00 -9.46338813e+00 -9.45716306e+00 | 1.80184535e+00 -9.46338813e+00 -9.45716306e+00 5 1.31387325e-01 1.15914668e+01 -1.07040629e+01 | 1.31387325e-01 1.15914668e+01 -1.07040629e+01 6 -7.59061875e-01 -1.14364490e+01 1.00910460e+01 | -7.59061875e-01 -1.14364490e+01 1.00910460e+01 7 -1.17417080e+00 9.30837033e+00 1.00701799e+01 | -1.17417080e+00 9.30837033e+00 1.00701799e+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)) = 561.9783418551032 2^p V(r_1,...,r_N) = 561.9783418551037 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 -1.72668954e+01 -4.37394762e+00 -3.25700037e+00 | -1.72668954e+01 -4.37394762e+00 -3.25700037e+00 1 1.41221771e+01 3.14002751e+00 -2.18508682e+00 | 1.41221771e+01 3.14002751e+00 -2.18508682e+00 2 1.88569201e+01 -3.48725278e+00 1.60539892e+00 | 1.88569201e+01 -3.48725278e+00 1.60539892e+00 3 -1.57122017e+01 4.72117289e+00 3.83668826e+00 | -1.57122017e+01 4.72117289e+00 3.83668826e+00 4 -1.72668954e+01 -4.37394762e+00 -3.25700037e+00 | -1.72668954e+01 -4.37394762e+00 -3.25700037e+00 5 1.41221771e+01 3.14002751e+00 -2.18508682e+00 | 1.41221771e+01 3.14002751e+00 -2.18508682e+00 6 1.88569201e+01 -3.48725278e+00 1.60539892e+00 | 1.88569201e+01 -3.48725278e+00 1.60539892e+00 7 -1.57122017e+01 4.72117289e+00 3.83668826e+00 | -1.57122017e+01 4.72117289e+00 3.83668826e+00 8 -1.72668954e+01 -4.37394762e+00 -3.25700037e+00 | -1.72668954e+01 -4.37394762e+00 -3.25700037e+00 9 1.41221771e+01 3.14002751e+00 -2.18508682e+00 | 1.41221771e+01 3.14002751e+00 -2.18508682e+00 10 1.88569201e+01 -3.48725278e+00 1.60539892e+00 | 1.88569201e+01 -3.48725278e+00 1.60539892e+00 11 -1.57122017e+01 4.72117289e+00 3.83668826e+00 | -1.57122017e+01 4.72117289e+00 3.83668826e+00 12 -1.72668954e+01 -4.37394762e+00 -3.25700037e+00 | -1.72668954e+01 -4.37394762e+00 -3.25700037e+00 13 1.41221771e+01 3.14002751e+00 -2.18508682e+00 | 1.41221771e+01 3.14002751e+00 -2.18508682e+00 14 1.88569201e+01 -3.48725278e+00 1.60539892e+00 | 1.88569201e+01 -3.48725278e+00 1.60539892e+00 15 -1.57122017e+01 4.72117289e+00 3.83668826e+00 | -1.57122017e+01 4.72117289e+00 3.83668826e+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)) = 139.5336866285542 2^p V(r_1,...,r_N) = 139.5336866285542 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 -9.74714006e+00 3.89156346e+00 -1.16504006e+01 | -9.74714006e+00 3.89156346e+00 -1.16504006e+01 1 1.01280400e+01 -9.60147156e-02 -1.12284748e+01 | 1.01280400e+01 -9.60147156e-02 -1.12284748e+01 2 9.98552355e+00 -1.02082623e+00 1.07493711e+01 | 9.98552355e+00 -1.02082623e+00 1.07493711e+01 3 -1.03664235e+01 -2.77472251e+00 1.21295043e+01 | -1.03664235e+01 -2.77472251e+00 1.21295043e+01 4 -9.74714006e+00 3.89156346e+00 -1.16504006e+01 | -9.74714006e+00 3.89156346e+00 -1.16504006e+01 5 1.01280400e+01 -9.60147156e-02 -1.12284748e+01 | 1.01280400e+01 -9.60147156e-02 -1.12284748e+01 6 9.98552355e+00 -1.02082623e+00 1.07493711e+01 | 9.98552355e+00 -1.02082623e+00 1.07493711e+01 7 -1.03664235e+01 -2.77472251e+00 1.21295043e+01 | -1.03664235e+01 -2.77472251e+00 1.21295043e+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)) = 141.73238416106184 2^p V(r_1,...,r_N) = 141.73238416106187 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 -1.00453974e+01 -1.05048352e+01 1.91351367e+00 | -1.00453974e+01 -1.05048352e+01 1.91351367e+00 1 1.18737760e+01 9.90977849e+00 1.38477880e+00 | 1.18737760e+01 9.90977849e+00 1.38477880e+00 2 9.87772189e+00 -9.82366102e+00 -1.56961213e+00 | 9.87772189e+00 -9.82366102e+00 -1.56961213e+00 3 -1.17061005e+01 1.04187177e+01 -1.72868034e+00 | -1.17061005e+01 1.04187177e+01 -1.72868034e+00 4 -1.00453974e+01 -1.05048352e+01 1.91351367e+00 | -1.00453974e+01 -1.05048352e+01 1.91351367e+00 5 1.18737760e+01 9.90977849e+00 1.38477880e+00 | 1.18737760e+01 9.90977849e+00 1.38477880e+00 6 9.87772189e+00 -9.82366102e+00 -1.56961213e+00 | 9.87772189e+00 -9.82366102e+00 -1.56961213e+00 7 -1.17061005e+01 1.04187177e+01 -1.72868034e+00 | -1.17061005e+01 1.04187177e+01 -1.72868034e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 18.666072123546783 2^p V(r_1,...,r_N) = 18.666072123546925 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 -2.98043223e+01 -2.45610317e+01 -5.68640989e+01 | -2.98043223e+01 -2.45610317e+01 -5.68640989e+01 1 -4.26953687e+00 9.62750664e-01 -3.83192906e+00 | -4.26953687e+00 9.62750664e-01 -3.83192906e+00 2 3.43882164e+01 -8.10403618e+00 3.10114936e+01 | 3.43882164e+01 -8.10403618e+00 3.10114936e+01 3 -3.14357210e-01 3.17023172e+01 2.96845343e+01 | -3.14357210e-01 3.17023172e+01 2.96845343e+01 4 -2.98043223e+01 -2.45610317e+01 -5.68640989e+01 | -2.98043223e+01 -2.45610317e+01 -5.68640989e+01 5 -4.26953687e+00 9.62750664e-01 -3.83192906e+00 | -4.26953687e+00 9.62750664e-01 -3.83192906e+00 6 3.43882164e+01 -8.10403618e+00 3.10114936e+01 | 3.43882164e+01 -8.10403618e+00 3.10114936e+01 7 -3.14357210e-01 3.17023172e+01 2.96845343e+01 | -3.14357210e-01 3.17023172e+01 2.96845343e+01 8 -2.98043223e+01 -2.45610317e+01 -5.68640989e+01 | -2.98043223e+01 -2.45610317e+01 -5.68640989e+01 9 -4.26953687e+00 9.62750664e-01 -3.83192906e+00 | -4.26953687e+00 9.62750664e-01 -3.83192906e+00 10 3.43882164e+01 -8.10403618e+00 3.10114936e+01 | 3.43882164e+01 -8.10403618e+00 3.10114936e+01 11 -3.14357210e-01 3.17023172e+01 2.96845343e+01 | -3.14357210e-01 3.17023172e+01 2.96845343e+01 12 -2.98043223e+01 -2.45610317e+01 -5.68640989e+01 | -2.98043223e+01 -2.45610317e+01 -5.68640989e+01 13 -4.26953687e+00 9.62750664e-01 -3.83192906e+00 | -4.26953687e+00 9.62750664e-01 -3.83192906e+00 14 3.43882164e+01 -8.10403618e+00 3.10114936e+01 | 3.43882164e+01 -8.10403618e+00 3.10114936e+01 15 -3.14357210e-01 3.17023172e+01 2.96845343e+01 | -3.14357210e-01 3.17023172e+01 2.96845343e+01 16 -2.98043223e+01 -2.45610317e+01 -5.68640989e+01 | -2.98043223e+01 -2.45610317e+01 -5.68640989e+01 17 -4.26953687e+00 9.62750664e-01 -3.83192906e+00 | -4.26953687e+00 9.62750664e-01 -3.83192906e+00 18 3.43882164e+01 -8.10403618e+00 3.10114936e+01 | 3.43882164e+01 -8.10403618e+00 3.10114936e+01 19 -3.14357210e-01 3.17023172e+01 2.96845343e+01 | -3.14357210e-01 3.17023172e+01 2.96845343e+01 20 -2.98043223e+01 -2.45610317e+01 -5.68640989e+01 | -2.98043223e+01 -2.45610317e+01 -5.68640989e+01 21 -4.26953687e+00 9.62750664e-01 -3.83192906e+00 | -4.26953687e+00 9.62750664e-01 -3.83192906e+00 22 3.43882164e+01 -8.10403618e+00 3.10114936e+01 | 3.43882164e+01 -8.10403618e+00 3.10114936e+01 23 -3.14357210e-01 3.17023172e+01 2.96845343e+01 | -3.14357210e-01 3.17023172e+01 2.96845343e+01 24 -2.98043223e+01 -2.45610317e+01 -5.68640989e+01 | -2.98043223e+01 -2.45610317e+01 -5.68640989e+01 25 -4.26953687e+00 9.62750664e-01 -3.83192906e+00 | -4.26953687e+00 9.62750664e-01 -3.83192906e+00 26 3.43882164e+01 -8.10403618e+00 3.10114936e+01 | 3.43882164e+01 -8.10403618e+00 3.10114936e+01 27 -3.14357210e-01 3.17023172e+01 2.96845343e+01 | -3.14357210e-01 3.17023172e+01 2.96845343e+01 28 -2.98043223e+01 -2.45610317e+01 -5.68640989e+01 | -2.98043223e+01 -2.45610317e+01 -5.68640989e+01 29 -4.26953687e+00 9.62750664e-01 -3.83192906e+00 | -4.26953687e+00 9.62750664e-01 -3.83192906e+00 30 3.43882164e+01 -8.10403618e+00 3.10114936e+01 | 3.43882164e+01 -8.10403618e+00 3.10114936e+01 31 -3.14357210e-01 3.17023172e+01 2.96845343e+01 | -3.14357210e-01 3.17023172e+01 2.96845343e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 73.33077849235812 2^p V(r_1,...,r_N) = 73.33077849235832 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.47118134e+00 -1.12011251e+01 3.04022235e+00 | -5.47118134e+00 -1.12011251e+01 3.04022235e+00 1 3.22546499e+00 5.12623368e+00 6.42098655e+00 | 3.22546499e+00 5.12623368e+00 6.42098655e+00 2 2.60282120e+01 -4.12125162e+01 -2.68597728e+00 | 2.60282120e+01 -4.12125162e+01 -2.68597728e+00 3 -2.37824956e+01 4.72874076e+01 -6.77523162e+00 | -2.37824956e+01 4.72874076e+01 -6.77523162e+00 4 -5.47118134e+00 -1.12011251e+01 3.04022235e+00 | -5.47118134e+00 -1.12011251e+01 3.04022235e+00 5 3.22546499e+00 5.12623368e+00 6.42098655e+00 | 3.22546499e+00 5.12623368e+00 6.42098655e+00 6 2.60282120e+01 -4.12125162e+01 -2.68597728e+00 | 2.60282120e+01 -4.12125162e+01 -2.68597728e+00 7 -2.37824956e+01 4.72874076e+01 -6.77523162e+00 | -2.37824956e+01 4.72874076e+01 -6.77523162e+00 8 -5.47118134e+00 -1.12011251e+01 3.04022235e+00 | -5.47118134e+00 -1.12011251e+01 3.04022235e+00 9 3.22546499e+00 5.12623368e+00 6.42098655e+00 | 3.22546499e+00 5.12623368e+00 6.42098655e+00 10 2.60282120e+01 -4.12125162e+01 -2.68597728e+00 | 2.60282120e+01 -4.12125162e+01 -2.68597728e+00 11 -2.37824956e+01 4.72874076e+01 -6.77523162e+00 | -2.37824956e+01 4.72874076e+01 -6.77523162e+00 12 -5.47118134e+00 -1.12011251e+01 3.04022235e+00 | -5.47118134e+00 -1.12011251e+01 3.04022235e+00 13 3.22546499e+00 5.12623368e+00 6.42098655e+00 | 3.22546499e+00 5.12623368e+00 6.42098655e+00 14 2.60282120e+01 -4.12125162e+01 -2.68597728e+00 | 2.60282120e+01 -4.12125162e+01 -2.68597728e+00 15 -2.37824956e+01 4.72874076e+01 -6.77523162e+00 | -2.37824956e+01 4.72874076e+01 -6.77523162e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -62.115446414765316 2^p V(r_1,...,r_N) = -62.11544641476536 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 -1.09805490e+01 -1.58746639e+01 -1.10786196e+01 | -1.09805490e+01 -1.58746639e+01 -1.10786196e+01 1 5.45546153e+00 7.38070903e+00 -3.23816152e+00 | 5.45546153e+00 7.38070903e+00 -3.23816152e+00 2 9.66236741e+00 -1.13539819e+00 1.07749769e+01 | 9.66236741e+00 -1.13539819e+00 1.07749769e+01 3 -4.13727997e+00 9.62935306e+00 3.54180413e+00 | -4.13727997e+00 9.62935306e+00 3.54180413e+00 4 -1.09805490e+01 -1.58746639e+01 -1.10786196e+01 | -1.09805490e+01 -1.58746639e+01 -1.10786196e+01 5 5.45546153e+00 7.38070903e+00 -3.23816152e+00 | 5.45546153e+00 7.38070903e+00 -3.23816152e+00 6 9.66236741e+00 -1.13539819e+00 1.07749769e+01 | 9.66236741e+00 -1.13539819e+00 1.07749769e+01 7 -4.13727997e+00 9.62935306e+00 3.54180413e+00 | -4.13727997e+00 9.62935306e+00 3.54180413e+00 8 -1.09805490e+01 -1.58746639e+01 -1.10786196e+01 | -1.09805490e+01 -1.58746639e+01 -1.10786196e+01 9 5.45546153e+00 7.38070903e+00 -3.23816152e+00 | 5.45546153e+00 7.38070903e+00 -3.23816152e+00 10 9.66236741e+00 -1.13539819e+00 1.07749769e+01 | 9.66236741e+00 -1.13539819e+00 1.07749769e+01 11 -4.13727997e+00 9.62935306e+00 3.54180413e+00 | -4.13727997e+00 9.62935306e+00 3.54180413e+00 12 -1.09805490e+01 -1.58746639e+01 -1.10786196e+01 | -1.09805490e+01 -1.58746639e+01 -1.10786196e+01 13 5.45546153e+00 7.38070903e+00 -3.23816152e+00 | 5.45546153e+00 7.38070903e+00 -3.23816152e+00 14 9.66236741e+00 -1.13539819e+00 1.07749769e+01 | 9.66236741e+00 -1.13539819e+00 1.07749769e+01 15 -4.13727997e+00 9.62935306e+00 3.54180413e+00 | -4.13727997e+00 9.62935306e+00 3.54180413e+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)) = 12.671670714962861 2^p V(r_1,...,r_N) = 12.671670714962874 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 1.03388687e+01 -1.25506778e+01 -6.41316212e+01 | 1.03388687e+01 -1.25506778e+01 -6.41316212e+01 1 -5.36663719e+00 8.53646093e+00 -1.26734099e+01 | -5.36663719e+00 8.53646093e+00 -1.26734099e+01 2 -5.15839711e+00 -1.32488441e+01 4.21317679e+01 | -5.15839711e+00 -1.32488441e+01 4.21317679e+01 3 1.86165622e-01 1.72630610e+01 3.46732633e+01 | 1.86165622e-01 1.72630610e+01 3.46732633e+01 4 1.03388687e+01 -1.25506778e+01 -6.41316212e+01 | 1.03388687e+01 -1.25506778e+01 -6.41316212e+01 5 -5.36663719e+00 8.53646093e+00 -1.26734099e+01 | -5.36663719e+00 8.53646093e+00 -1.26734099e+01 6 -5.15839711e+00 -1.32488441e+01 4.21317679e+01 | -5.15839711e+00 -1.32488441e+01 4.21317679e+01 7 1.86165622e-01 1.72630610e+01 3.46732633e+01 | 1.86165622e-01 1.72630610e+01 3.46732633e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -56.3448440883662 2^p V(r_1,...,r_N) = -56.3448440883662 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.03660531e+00 1.35476842e+00 -8.55189643e-01 | -5.03660531e+00 1.35476842e+00 -8.55189643e-01 1 1.52747471e+00 -9.06270278e+00 -7.63206060e+00 | 1.52747471e+00 -9.06270278e+00 -7.63206060e+00 2 2.06732238e+01 1.60060071e+01 4.32838731e+00 | 2.06732238e+01 1.60060071e+01 4.32838731e+00 3 -1.71640932e+01 -8.29807278e+00 4.15886294e+00 | -1.71640932e+01 -8.29807278e+00 4.15886294e+00 4 -5.03660531e+00 1.35476842e+00 -8.55189643e-01 | -5.03660531e+00 1.35476842e+00 -8.55189643e-01 5 1.52747471e+00 -9.06270278e+00 -7.63206060e+00 | 1.52747471e+00 -9.06270278e+00 -7.63206060e+00 6 2.06732238e+01 1.60060071e+01 4.32838731e+00 | 2.06732238e+01 1.60060071e+01 4.32838731e+00 7 -1.71640932e+01 -8.29807278e+00 4.15886294e+00 | -1.71640932e+01 -8.29807278e+00 4.15886294e+00 8 -5.03660531e+00 1.35476842e+00 -8.55189643e-01 | -5.03660531e+00 1.35476842e+00 -8.55189643e-01 9 1.52747471e+00 -9.06270278e+00 -7.63206060e+00 | 1.52747471e+00 -9.06270278e+00 -7.63206060e+00 10 2.06732238e+01 1.60060071e+01 4.32838731e+00 | 2.06732238e+01 1.60060071e+01 4.32838731e+00 11 -1.71640932e+01 -8.29807278e+00 4.15886294e+00 | -1.71640932e+01 -8.29807278e+00 4.15886294e+00 12 -5.03660531e+00 1.35476842e+00 -8.55189643e-01 | -5.03660531e+00 1.35476842e+00 -8.55189643e-01 13 1.52747471e+00 -9.06270278e+00 -7.63206060e+00 | 1.52747471e+00 -9.06270278e+00 -7.63206060e+00 14 2.06732238e+01 1.60060071e+01 4.32838731e+00 | 2.06732238e+01 1.60060071e+01 4.32838731e+00 15 -1.71640932e+01 -8.29807278e+00 4.15886294e+00 | -1.71640932e+01 -8.29807278e+00 4.15886294e+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)) = 6.960041031606584 2^p V(r_1,...,r_N) = 6.9600410316065835 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 -2.11953449e+00 -1.22811400e+01 -3.23772107e+01 | -2.11953449e+00 -1.22811400e+01 -3.23772107e+01 1 -6.76008019e+00 5.04495027e+00 -5.70071604e+00 | -6.76008019e+00 5.04495027e+00 -5.70071604e+00 2 3.36114083e+00 -6.36199271e+00 1.51962682e+01 | 3.36114083e+00 -6.36199271e+00 1.51962682e+01 3 5.51847384e+00 1.35981825e+01 2.28816586e+01 | 5.51847384e+00 1.35981825e+01 2.28816586e+01 4 -2.11953449e+00 -1.22811400e+01 -3.23772107e+01 | -2.11953449e+00 -1.22811400e+01 -3.23772107e+01 5 -6.76008019e+00 5.04495027e+00 -5.70071604e+00 | -6.76008019e+00 5.04495027e+00 -5.70071604e+00 6 3.36114083e+00 -6.36199271e+00 1.51962682e+01 | 3.36114083e+00 -6.36199271e+00 1.51962682e+01 7 5.51847384e+00 1.35981825e+01 2.28816586e+01 | 5.51847384e+00 1.35981825e+01 2.28816586e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -1.4638217669067093 2^p V(r_1,...,r_N) = -1.4638217669067217 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 8.00603533e+00 -2.59773088e+00 -6.18803522e-01 | 8.00603533e+00 -2.59773088e+00 -6.18803522e-01 1 -1.10133956e+01 1.80255537e+01 1.23732805e+01 | -1.10133956e+01 1.80255537e+01 1.23732805e+01 2 -3.97923794e+00 -1.89653856e+01 -9.18293856e+00 | -3.97923794e+00 -1.89653856e+01 -9.18293856e+00 3 6.98659824e+00 3.53756276e+00 -2.57153844e+00 | 6.98659824e+00 3.53756276e+00 -2.57153844e+00 4 8.00603533e+00 -2.59773088e+00 -6.18803522e-01 | 8.00603533e+00 -2.59773088e+00 -6.18803522e-01 5 -1.10133956e+01 1.80255537e+01 1.23732805e+01 | -1.10133956e+01 1.80255537e+01 1.23732805e+01 6 -3.97923794e+00 -1.89653856e+01 -9.18293856e+00 | -3.97923794e+00 -1.89653856e+01 -9.18293856e+00 7 6.98659824e+00 3.53756276e+00 -2.57153844e+00 | 6.98659824e+00 3.53756276e+00 -2.57153844e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2022-11-29 18:29:25) ===