Model Extended KIM ID = === Verification check vc-periodicity-support start (2017-12-16 10:06:00) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MorseEIP_GuthikondaElliott_2011_AuCd__MO_703849496106_001 Supported species : Au Cd random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTT (Configuration in file "config-Au-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13176.0381943 2^p V(r_1,...,r_N) = 13176.0381943 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 -1.36550080e+03 -1.67780230e+03 -1.92782802e+03 | -1.36550080e+03 -1.67780230e+03 -1.92782802e+03 1 1.00388963e+03 3.04396427e+02 -7.11281000e+02 | 1.00388963e+03 3.04396427e+02 -7.11281000e+02 2 6.31103171e+02 -1.03843155e+03 1.10450544e+03 | 6.31103171e+02 -1.03843155e+03 1.10450544e+03 3 -2.69492002e+02 2.41183742e+03 1.53460358e+03 | -2.69492002e+02 2.41183742e+03 1.53460358e+03 4 -1.36550080e+03 -1.67780230e+03 -1.92782802e+03 | -1.36550080e+03 -1.67780230e+03 -1.92782802e+03 5 1.00388963e+03 3.04396427e+02 -7.11281000e+02 | 1.00388963e+03 3.04396427e+02 -7.11281000e+02 6 6.31103171e+02 -1.03843155e+03 1.10450544e+03 | 6.31103171e+02 -1.03843155e+03 1.10450544e+03 7 -2.69492002e+02 2.41183742e+03 1.53460358e+03 | -2.69492002e+02 2.41183742e+03 1.53460358e+03 8 -1.36550080e+03 -1.67780230e+03 -1.92782802e+03 | -1.36550080e+03 -1.67780230e+03 -1.92782802e+03 9 1.00388963e+03 3.04396427e+02 -7.11281000e+02 | 1.00388963e+03 3.04396427e+02 -7.11281000e+02 10 6.31103171e+02 -1.03843155e+03 1.10450544e+03 | 6.31103171e+02 -1.03843155e+03 1.10450544e+03 11 -2.69492002e+02 2.41183742e+03 1.53460358e+03 | -2.69492002e+02 2.41183742e+03 1.53460358e+03 12 -1.36550080e+03 -1.67780230e+03 -1.92782802e+03 | -1.36550080e+03 -1.67780230e+03 -1.92782802e+03 13 1.00388963e+03 3.04396427e+02 -7.11281000e+02 | 1.00388963e+03 3.04396427e+02 -7.11281000e+02 14 6.31103171e+02 -1.03843155e+03 1.10450544e+03 | 6.31103171e+02 -1.03843155e+03 1.10450544e+03 15 -2.69492002e+02 2.41183742e+03 1.53460358e+03 | -2.69492002e+02 2.41183742e+03 1.53460358e+03 16 -1.36550080e+03 -1.67780230e+03 -1.92782802e+03 | -1.36550080e+03 -1.67780230e+03 -1.92782802e+03 17 1.00388963e+03 3.04396427e+02 -7.11281000e+02 | 1.00388963e+03 3.04396427e+02 -7.11281000e+02 18 6.31103171e+02 -1.03843155e+03 1.10450544e+03 | 6.31103171e+02 -1.03843155e+03 1.10450544e+03 19 -2.69492002e+02 2.41183742e+03 1.53460358e+03 | -2.69492002e+02 2.41183742e+03 1.53460358e+03 20 -1.36550080e+03 -1.67780230e+03 -1.92782802e+03 | -1.36550080e+03 -1.67780230e+03 -1.92782802e+03 21 1.00388963e+03 3.04396427e+02 -7.11281000e+02 | 1.00388963e+03 3.04396427e+02 -7.11281000e+02 22 6.31103171e+02 -1.03843155e+03 1.10450544e+03 | 6.31103171e+02 -1.03843155e+03 1.10450544e+03 23 -2.69492002e+02 2.41183742e+03 1.53460358e+03 | -2.69492002e+02 2.41183742e+03 1.53460358e+03 24 -1.36550080e+03 -1.67780230e+03 -1.92782802e+03 | -1.36550080e+03 -1.67780230e+03 -1.92782802e+03 25 1.00388963e+03 3.04396427e+02 -7.11281000e+02 | 1.00388963e+03 3.04396427e+02 -7.11281000e+02 26 6.31103171e+02 -1.03843155e+03 1.10450544e+03 | 6.31103171e+02 -1.03843155e+03 1.10450544e+03 27 -2.69492002e+02 2.41183742e+03 1.53460358e+03 | -2.69492002e+02 2.41183742e+03 1.53460358e+03 28 -1.36550080e+03 -1.67780230e+03 -1.92782802e+03 | -1.36550080e+03 -1.67780230e+03 -1.92782802e+03 29 1.00388963e+03 3.04396427e+02 -7.11281000e+02 | 1.00388963e+03 3.04396427e+02 -7.11281000e+02 30 6.31103171e+02 -1.03843155e+03 1.10450544e+03 | 6.31103171e+02 -1.03843155e+03 1.10450544e+03 31 -2.69492002e+02 2.41183742e+03 1.53460358e+03 | -2.69492002e+02 2.41183742e+03 1.53460358e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTF (Configuration in file "config-Au-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 649.784757049 2^p V(r_1,...,r_N) = 649.784757049 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 -3.31802749e+01 -1.52282847e+02 -1.63958281e+02 | -3.31802749e+01 -1.52282847e+02 -1.63958281e+02 1 2.89003596e+01 9.69205300e+01 -1.24777848e+02 | 2.89003596e+01 9.69205300e+01 -1.24777848e+02 2 1.39196968e+01 -8.00250279e+01 1.23887194e+02 | 1.39196968e+01 -8.00250279e+01 1.23887194e+02 3 -9.63978143e+00 1.35387345e+02 1.64848935e+02 | -9.63978143e+00 1.35387345e+02 1.64848935e+02 4 -3.31802749e+01 -1.52282847e+02 -1.63958281e+02 | -3.31802749e+01 -1.52282847e+02 -1.63958281e+02 5 2.89003596e+01 9.69205300e+01 -1.24777848e+02 | 2.89003596e+01 9.69205300e+01 -1.24777848e+02 6 1.39196968e+01 -8.00250279e+01 1.23887194e+02 | 1.39196968e+01 -8.00250279e+01 1.23887194e+02 7 -9.63978143e+00 1.35387345e+02 1.64848935e+02 | -9.63978143e+00 1.35387345e+02 1.64848935e+02 8 -3.31802749e+01 -1.52282847e+02 -1.63958281e+02 | -3.31802749e+01 -1.52282847e+02 -1.63958281e+02 9 2.89003596e+01 9.69205300e+01 -1.24777848e+02 | 2.89003596e+01 9.69205300e+01 -1.24777848e+02 10 1.39196968e+01 -8.00250279e+01 1.23887194e+02 | 1.39196968e+01 -8.00250279e+01 1.23887194e+02 11 -9.63978143e+00 1.35387345e+02 1.64848935e+02 | -9.63978143e+00 1.35387345e+02 1.64848935e+02 12 -3.31802749e+01 -1.52282847e+02 -1.63958281e+02 | -3.31802749e+01 -1.52282847e+02 -1.63958281e+02 13 2.89003596e+01 9.69205300e+01 -1.24777848e+02 | 2.89003596e+01 9.69205300e+01 -1.24777848e+02 14 1.39196968e+01 -8.00250279e+01 1.23887194e+02 | 1.39196968e+01 -8.00250279e+01 1.23887194e+02 15 -9.63978143e+00 1.35387345e+02 1.64848935e+02 | -9.63978143e+00 1.35387345e+02 1.64848935e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFT (Configuration in file "config-Au-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 576.706083993 2^p V(r_1,...,r_N) = 576.706083993 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 -7.85438489e+01 -1.21068783e+02 -7.69210896e+01 | -7.85438489e+01 -1.21068783e+02 -7.69210896e+01 1 1.00096292e+02 1.32716637e+02 -1.14148876e+02 | 1.00096292e+02 1.32716637e+02 -1.14148876e+02 2 8.63160126e+01 -1.16099177e+02 9.16233986e+01 | 8.63160126e+01 -1.16099177e+02 9.16233986e+01 3 -1.07868456e+02 1.04451323e+02 9.94465666e+01 | -1.07868456e+02 1.04451323e+02 9.94465666e+01 4 -7.85438489e+01 -1.21068783e+02 -7.69210896e+01 | -7.85438489e+01 -1.21068783e+02 -7.69210896e+01 5 1.00096292e+02 1.32716637e+02 -1.14148876e+02 | 1.00096292e+02 1.32716637e+02 -1.14148876e+02 6 8.63160126e+01 -1.16099177e+02 9.16233986e+01 | 8.63160126e+01 -1.16099177e+02 9.16233986e+01 7 -1.07868456e+02 1.04451323e+02 9.94465666e+01 | -1.07868456e+02 1.04451323e+02 9.94465666e+01 8 -7.85438489e+01 -1.21068783e+02 -7.69210896e+01 | -7.85438489e+01 -1.21068783e+02 -7.69210896e+01 9 1.00096292e+02 1.32716637e+02 -1.14148876e+02 | 1.00096292e+02 1.32716637e+02 -1.14148876e+02 10 8.63160126e+01 -1.16099177e+02 9.16233986e+01 | 8.63160126e+01 -1.16099177e+02 9.16233986e+01 11 -1.07868456e+02 1.04451323e+02 9.94465666e+01 | -1.07868456e+02 1.04451323e+02 9.94465666e+01 12 -7.85438489e+01 -1.21068783e+02 -7.69210896e+01 | -7.85438489e+01 -1.21068783e+02 -7.69210896e+01 13 1.00096292e+02 1.32716637e+02 -1.14148876e+02 | 1.00096292e+02 1.32716637e+02 -1.14148876e+02 14 8.63160126e+01 -1.16099177e+02 9.16233986e+01 | 8.63160126e+01 -1.16099177e+02 9.16233986e+01 15 -1.07868456e+02 1.04451323e+02 9.94465666e+01 | -1.07868456e+02 1.04451323e+02 9.94465666e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFF (Configuration in file "config-Au-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 128.683204653 2^p V(r_1,...,r_N) = 128.683204653 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 -4.68795644e+01 -4.64046251e+01 -7.76958774e+01 | -4.68795644e+01 -4.64046251e+01 -7.76958774e+01 1 4.20182457e+01 3.65156626e+01 -6.77749764e+01 | 4.20182457e+01 3.65156626e+01 -6.77749764e+01 2 6.11507461e+01 -3.35420708e+01 8.08330397e+01 | 6.11507461e+01 -3.35420708e+01 8.08330397e+01 3 -5.62894274e+01 4.34310333e+01 6.46378141e+01 | -5.62894274e+01 4.34310333e+01 6.46378141e+01 4 -4.68795644e+01 -4.64046251e+01 -7.76958774e+01 | -4.68795644e+01 -4.64046251e+01 -7.76958774e+01 5 4.20182457e+01 3.65156626e+01 -6.77749764e+01 | 4.20182457e+01 3.65156626e+01 -6.77749764e+01 6 6.11507461e+01 -3.35420708e+01 8.08330397e+01 | 6.11507461e+01 -3.35420708e+01 8.08330397e+01 7 -5.62894274e+01 4.34310333e+01 6.46378141e+01 | -5.62894274e+01 4.34310333e+01 6.46378141e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTT (Configuration in file "config-Au-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 320.814487639 2^p V(r_1,...,r_N) = 320.814487639 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 -3.66333622e+01 -1.06280321e+01 -2.91465560e+01 | -3.66333622e+01 -1.06280321e+01 -2.91465560e+01 1 4.72521941e+01 6.97106056e+01 -1.42176168e+01 | 4.72521941e+01 6.97106056e+01 -1.42176168e+01 2 5.43846895e+01 -1.01477990e+02 1.75548813e+01 | 5.43846895e+01 -1.01477990e+02 1.75548813e+01 3 -6.50035213e+01 4.23954163e+01 2.58092915e+01 | -6.50035213e+01 4.23954163e+01 2.58092915e+01 4 -3.66333622e+01 -1.06280321e+01 -2.91465560e+01 | -3.66333622e+01 -1.06280321e+01 -2.91465560e+01 5 4.72521941e+01 6.97106056e+01 -1.42176168e+01 | 4.72521941e+01 6.97106056e+01 -1.42176168e+01 6 5.43846895e+01 -1.01477990e+02 1.75548813e+01 | 5.43846895e+01 -1.01477990e+02 1.75548813e+01 7 -6.50035213e+01 4.23954163e+01 2.58092915e+01 | -6.50035213e+01 4.23954163e+01 2.58092915e+01 8 -3.66333622e+01 -1.06280321e+01 -2.91465560e+01 | -3.66333622e+01 -1.06280321e+01 -2.91465560e+01 9 4.72521941e+01 6.97106056e+01 -1.42176168e+01 | 4.72521941e+01 6.97106056e+01 -1.42176168e+01 10 5.43846895e+01 -1.01477990e+02 1.75548813e+01 | 5.43846895e+01 -1.01477990e+02 1.75548813e+01 11 -6.50035213e+01 4.23954163e+01 2.58092915e+01 | -6.50035213e+01 4.23954163e+01 2.58092915e+01 12 -3.66333622e+01 -1.06280321e+01 -2.91465560e+01 | -3.66333622e+01 -1.06280321e+01 -2.91465560e+01 13 4.72521941e+01 6.97106056e+01 -1.42176168e+01 | 4.72521941e+01 6.97106056e+01 -1.42176168e+01 14 5.43846895e+01 -1.01477990e+02 1.75548813e+01 | 5.43846895e+01 -1.01477990e+02 1.75548813e+01 15 -6.50035213e+01 4.23954163e+01 2.58092915e+01 | -6.50035213e+01 4.23954163e+01 2.58092915e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTF (Configuration in file "config-Au-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 125.343135262 2^p V(r_1,...,r_N) = 125.343135262 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 -5.18089743e+01 -1.61652045e+01 -2.69152107e+01 | -5.18089743e+01 -1.61652045e+01 -2.69152107e+01 1 4.85724168e+01 1.82204207e+01 -4.87656033e+01 | 4.85724168e+01 1.82204207e+01 -4.87656033e+01 2 8.88334023e+01 -6.15104503e+01 2.95748025e+01 | 8.88334023e+01 -6.15104503e+01 2.95748025e+01 3 -8.55968447e+01 5.94552341e+01 4.61060115e+01 | -8.55968447e+01 5.94552341e+01 4.61060115e+01 4 -5.18089743e+01 -1.61652045e+01 -2.69152107e+01 | -5.18089743e+01 -1.61652045e+01 -2.69152107e+01 5 4.85724168e+01 1.82204207e+01 -4.87656033e+01 | 4.85724168e+01 1.82204207e+01 -4.87656033e+01 6 8.88334023e+01 -6.15104503e+01 2.95748025e+01 | 8.88334023e+01 -6.15104503e+01 2.95748025e+01 7 -8.55968447e+01 5.94552341e+01 4.61060115e+01 | -8.55968447e+01 5.94552341e+01 4.61060115e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FFT (Configuration in file "config-Au-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 82.4675839546 2^p V(r_1,...,r_N) = 82.4675839546 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 -2.69524499e+01 -1.76894289e+01 -1.12606829e+01 | -2.69524499e+01 -1.76894289e+01 -1.12606829e+01 1 3.50004401e+01 9.03742734e+01 -6.02532870e+01 | 3.50004401e+01 9.03742734e+01 -6.02532870e+01 2 1.71218888e+01 -9.21928069e+01 6.01933871e+01 | 1.71218888e+01 -9.21928069e+01 6.01933871e+01 3 -2.51698790e+01 1.95079624e+01 1.13205828e+01 | -2.51698790e+01 1.95079624e+01 1.13205828e+01 4 -2.69524499e+01 -1.76894289e+01 -1.12606829e+01 | -2.69524499e+01 -1.76894289e+01 -1.12606829e+01 5 3.50004401e+01 9.03742734e+01 -6.02532870e+01 | 3.50004401e+01 9.03742734e+01 -6.02532870e+01 6 1.71218888e+01 -9.21928069e+01 6.01933871e+01 | 1.71218888e+01 -9.21928069e+01 6.01933871e+01 7 -2.51698790e+01 1.95079624e+01 1.13205828e+01 | -2.51698790e+01 1.95079624e+01 1.13205828e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTT (Configuration in file "config-Cd-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)) = 7542.21656357 2^p V(r_1,...,r_N) = 7542.21656357 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 -1.64484866e+01 -4.95196195e+02 -8.22769931e+02 | -1.64484866e+01 -4.95196195e+02 -8.22769931e+02 1 9.12628590e+02 7.28157482e+02 -6.87510720e+02 | 9.12628590e+02 7.28157482e+02 -6.87510720e+02 2 -4.65253870e+01 -3.95650943e+02 8.55570768e+02 | -4.65253870e+01 -3.95650943e+02 8.55570768e+02 3 -8.49654716e+02 1.62689656e+02 6.54709883e+02 | -8.49654716e+02 1.62689656e+02 6.54709883e+02 4 -1.64484866e+01 -4.95196195e+02 -8.22769931e+02 | -1.64484866e+01 -4.95196195e+02 -8.22769931e+02 5 9.12628590e+02 7.28157482e+02 -6.87510720e+02 | 9.12628590e+02 7.28157482e+02 -6.87510720e+02 6 -4.65253870e+01 -3.95650943e+02 8.55570768e+02 | -4.65253870e+01 -3.95650943e+02 8.55570768e+02 7 -8.49654716e+02 1.62689656e+02 6.54709883e+02 | -8.49654716e+02 1.62689656e+02 6.54709883e+02 8 -1.64484866e+01 -4.95196195e+02 -8.22769931e+02 | -1.64484866e+01 -4.95196195e+02 -8.22769931e+02 9 9.12628590e+02 7.28157482e+02 -6.87510720e+02 | 9.12628590e+02 7.28157482e+02 -6.87510720e+02 10 -4.65253870e+01 -3.95650943e+02 8.55570768e+02 | -4.65253870e+01 -3.95650943e+02 8.55570768e+02 11 -8.49654716e+02 1.62689656e+02 6.54709883e+02 | -8.49654716e+02 1.62689656e+02 6.54709883e+02 12 -1.64484866e+01 -4.95196195e+02 -8.22769931e+02 | -1.64484866e+01 -4.95196195e+02 -8.22769931e+02 13 9.12628590e+02 7.28157482e+02 -6.87510720e+02 | 9.12628590e+02 7.28157482e+02 -6.87510720e+02 14 -4.65253870e+01 -3.95650943e+02 8.55570768e+02 | -4.65253870e+01 -3.95650943e+02 8.55570768e+02 15 -8.49654716e+02 1.62689656e+02 6.54709883e+02 | -8.49654716e+02 1.62689656e+02 6.54709883e+02 16 -1.64484866e+01 -4.95196195e+02 -8.22769931e+02 | -1.64484866e+01 -4.95196195e+02 -8.22769931e+02 17 9.12628590e+02 7.28157482e+02 -6.87510720e+02 | 9.12628590e+02 7.28157482e+02 -6.87510720e+02 18 -4.65253870e+01 -3.95650943e+02 8.55570768e+02 | -4.65253870e+01 -3.95650943e+02 8.55570768e+02 19 -8.49654716e+02 1.62689656e+02 6.54709883e+02 | -8.49654716e+02 1.62689656e+02 6.54709883e+02 20 -1.64484866e+01 -4.95196195e+02 -8.22769931e+02 | -1.64484866e+01 -4.95196195e+02 -8.22769931e+02 21 9.12628590e+02 7.28157482e+02 -6.87510720e+02 | 9.12628590e+02 7.28157482e+02 -6.87510720e+02 22 -4.65253870e+01 -3.95650943e+02 8.55570768e+02 | -4.65253870e+01 -3.95650943e+02 8.55570768e+02 23 -8.49654716e+02 1.62689656e+02 6.54709883e+02 | -8.49654716e+02 1.62689656e+02 6.54709883e+02 24 -1.64484866e+01 -4.95196195e+02 -8.22769931e+02 | -1.64484866e+01 -4.95196195e+02 -8.22769931e+02 25 9.12628590e+02 7.28157482e+02 -6.87510720e+02 | 9.12628590e+02 7.28157482e+02 -6.87510720e+02 26 -4.65253870e+01 -3.95650943e+02 8.55570768e+02 | -4.65253870e+01 -3.95650943e+02 8.55570768e+02 27 -8.49654716e+02 1.62689656e+02 6.54709883e+02 | -8.49654716e+02 1.62689656e+02 6.54709883e+02 28 -1.64484866e+01 -4.95196195e+02 -8.22769931e+02 | -1.64484866e+01 -4.95196195e+02 -8.22769931e+02 29 9.12628590e+02 7.28157482e+02 -6.87510720e+02 | 9.12628590e+02 7.28157482e+02 -6.87510720e+02 30 -4.65253870e+01 -3.95650943e+02 8.55570768e+02 | -4.65253870e+01 -3.95650943e+02 8.55570768e+02 31 -8.49654716e+02 1.62689656e+02 6.54709883e+02 | -8.49654716e+02 1.62689656e+02 6.54709883e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTF (Configuration in file "config-Cd-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 200.398182317 2^p V(r_1,...,r_N) = 200.398182317 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 -2.60649078e+01 -6.81398795e+00 -3.04310416e+01 | -2.60649078e+01 -6.81398795e+00 -3.04310416e+01 1 4.15671117e+01 2.18818372e+00 -5.28398998e+01 | 4.15671117e+01 2.18818372e+00 -5.28398998e+01 2 2.48158818e+01 1.13928123e+01 3.02294063e+01 | 2.48158818e+01 1.13928123e+01 3.02294063e+01 3 -4.03180856e+01 -6.76700806e+00 5.30415350e+01 | -4.03180856e+01 -6.76700806e+00 5.30415350e+01 4 -2.60649078e+01 -6.81398795e+00 -3.04310416e+01 | -2.60649078e+01 -6.81398795e+00 -3.04310416e+01 5 4.15671117e+01 2.18818372e+00 -5.28398998e+01 | 4.15671117e+01 2.18818372e+00 -5.28398998e+01 6 2.48158818e+01 1.13928123e+01 3.02294063e+01 | 2.48158818e+01 1.13928123e+01 3.02294063e+01 7 -4.03180856e+01 -6.76700806e+00 5.30415350e+01 | -4.03180856e+01 -6.76700806e+00 5.30415350e+01 8 -2.60649078e+01 -6.81398795e+00 -3.04310416e+01 | -2.60649078e+01 -6.81398795e+00 -3.04310416e+01 9 4.15671117e+01 2.18818372e+00 -5.28398998e+01 | 4.15671117e+01 2.18818372e+00 -5.28398998e+01 10 2.48158818e+01 1.13928123e+01 3.02294063e+01 | 2.48158818e+01 1.13928123e+01 3.02294063e+01 11 -4.03180856e+01 -6.76700806e+00 5.30415350e+01 | -4.03180856e+01 -6.76700806e+00 5.30415350e+01 12 -2.60649078e+01 -6.81398795e+00 -3.04310416e+01 | -2.60649078e+01 -6.81398795e+00 -3.04310416e+01 13 4.15671117e+01 2.18818372e+00 -5.28398998e+01 | 4.15671117e+01 2.18818372e+00 -5.28398998e+01 14 2.48158818e+01 1.13928123e+01 3.02294063e+01 | 2.48158818e+01 1.13928123e+01 3.02294063e+01 15 -4.03180856e+01 -6.76700806e+00 5.30415350e+01 | -4.03180856e+01 -6.76700806e+00 5.30415350e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFT (Configuration in file "config-Cd-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 168.204448864 2^p V(r_1,...,r_N) = 168.204448864 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 -8.62957517e+00 -3.94552238e+01 -5.85676178e+00 | -8.62957517e+00 -3.94552238e+01 -5.85676178e+00 1 1.35253874e+01 3.53470385e+01 -6.85176143e+00 | 1.35253874e+01 3.53470385e+01 -6.85176143e+00 2 3.20873880e-01 -3.13476411e+01 7.80959518e+00 | 3.20873880e-01 -3.13476411e+01 7.80959518e+00 3 -5.21668606e+00 3.54558263e+01 4.89892804e+00 | -5.21668606e+00 3.54558263e+01 4.89892804e+00 4 -8.62957517e+00 -3.94552238e+01 -5.85676178e+00 | -8.62957517e+00 -3.94552238e+01 -5.85676178e+00 5 1.35253874e+01 3.53470385e+01 -6.85176143e+00 | 1.35253874e+01 3.53470385e+01 -6.85176143e+00 6 3.20873880e-01 -3.13476411e+01 7.80959518e+00 | 3.20873880e-01 -3.13476411e+01 7.80959518e+00 7 -5.21668606e+00 3.54558263e+01 4.89892804e+00 | -5.21668606e+00 3.54558263e+01 4.89892804e+00 8 -8.62957517e+00 -3.94552238e+01 -5.85676178e+00 | -8.62957517e+00 -3.94552238e+01 -5.85676178e+00 9 1.35253874e+01 3.53470385e+01 -6.85176143e+00 | 1.35253874e+01 3.53470385e+01 -6.85176143e+00 10 3.20873880e-01 -3.13476411e+01 7.80959518e+00 | 3.20873880e-01 -3.13476411e+01 7.80959518e+00 11 -5.21668606e+00 3.54558263e+01 4.89892804e+00 | -5.21668606e+00 3.54558263e+01 4.89892804e+00 12 -8.62957517e+00 -3.94552238e+01 -5.85676178e+00 | -8.62957517e+00 -3.94552238e+01 -5.85676178e+00 13 1.35253874e+01 3.53470385e+01 -6.85176143e+00 | 1.35253874e+01 3.53470385e+01 -6.85176143e+00 14 3.20873880e-01 -3.13476411e+01 7.80959518e+00 | 3.20873880e-01 -3.13476411e+01 7.80959518e+00 15 -5.21668606e+00 3.54558263e+01 4.89892804e+00 | -5.21668606e+00 3.54558263e+01 4.89892804e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFF (Configuration in file "config-Cd-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 128.565344644 2^p V(r_1,...,r_N) = 128.565344644 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 -3.96862112e+01 -3.65465941e+01 -6.63671162e+01 | -3.96862112e+01 -3.65465941e+01 -6.63671162e+01 1 3.14496589e+01 3.19961202e+01 -3.85549732e+01 | 3.14496589e+01 3.19961202e+01 -3.85549732e+01 2 4.69750538e+01 -5.07028311e+01 5.06171170e+01 | 4.69750538e+01 -5.07028311e+01 5.06171170e+01 3 -3.87385015e+01 5.52533050e+01 5.43049724e+01 | -3.87385015e+01 5.52533050e+01 5.43049724e+01 4 -3.96862112e+01 -3.65465941e+01 -6.63671162e+01 | -3.96862112e+01 -3.65465941e+01 -6.63671162e+01 5 3.14496589e+01 3.19961202e+01 -3.85549732e+01 | 3.14496589e+01 3.19961202e+01 -3.85549732e+01 6 4.69750538e+01 -5.07028311e+01 5.06171170e+01 | 4.69750538e+01 -5.07028311e+01 5.06171170e+01 7 -3.87385015e+01 5.52533050e+01 5.43049724e+01 | -3.87385015e+01 5.52533050e+01 5.43049724e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTT (Configuration in file "config-Cd-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 116.72347969 2^p V(r_1,...,r_N) = 116.72347969 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 -1.74054299e+01 1.04008414e+01 2.12280250e+01 | -1.74054299e+01 1.04008414e+01 2.12280250e+01 1 1.45902486e+01 -1.82225933e+01 -1.42027655e+01 | 1.45902486e+01 -1.82225933e+01 -1.42027655e+01 2 1.90567312e+01 1.84565834e+01 9.15547600e+00 | 1.90567312e+01 1.84565834e+01 9.15547600e+00 3 -1.62415499e+01 -1.06348315e+01 -1.61807355e+01 | -1.62415499e+01 -1.06348315e+01 -1.61807355e+01 4 -1.74054299e+01 1.04008414e+01 2.12280250e+01 | -1.74054299e+01 1.04008414e+01 2.12280250e+01 5 1.45902486e+01 -1.82225933e+01 -1.42027655e+01 | 1.45902486e+01 -1.82225933e+01 -1.42027655e+01 6 1.90567312e+01 1.84565834e+01 9.15547600e+00 | 1.90567312e+01 1.84565834e+01 9.15547600e+00 7 -1.62415499e+01 -1.06348315e+01 -1.61807355e+01 | -1.62415499e+01 -1.06348315e+01 -1.61807355e+01 8 -1.74054299e+01 1.04008414e+01 2.12280250e+01 | -1.74054299e+01 1.04008414e+01 2.12280250e+01 9 1.45902486e+01 -1.82225933e+01 -1.42027655e+01 | 1.45902486e+01 -1.82225933e+01 -1.42027655e+01 10 1.90567312e+01 1.84565834e+01 9.15547600e+00 | 1.90567312e+01 1.84565834e+01 9.15547600e+00 11 -1.62415499e+01 -1.06348315e+01 -1.61807355e+01 | -1.62415499e+01 -1.06348315e+01 -1.61807355e+01 12 -1.74054299e+01 1.04008414e+01 2.12280250e+01 | -1.74054299e+01 1.04008414e+01 2.12280250e+01 13 1.45902486e+01 -1.82225933e+01 -1.42027655e+01 | 1.45902486e+01 -1.82225933e+01 -1.42027655e+01 14 1.90567312e+01 1.84565834e+01 9.15547600e+00 | 1.90567312e+01 1.84565834e+01 9.15547600e+00 15 -1.62415499e+01 -1.06348315e+01 -1.61807355e+01 | -1.62415499e+01 -1.06348315e+01 -1.61807355e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTF (Configuration in file "config-Cd-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 103.687679716 2^p V(r_1,...,r_N) = 103.687679716 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 -3.51407635e+01 -2.46480026e+01 -3.79628097e+01 | -3.51407635e+01 -2.46480026e+01 -3.79628097e+01 1 3.45770403e+01 3.42814810e+01 -3.72144905e+01 | 3.45770403e+01 3.42814810e+01 -3.72144905e+01 2 5.42330687e+01 -4.64487034e+01 4.73663798e+01 | 5.42330687e+01 -4.64487034e+01 4.73663798e+01 3 -5.36693454e+01 3.68152250e+01 2.78109204e+01 | -5.36693454e+01 3.68152250e+01 2.78109204e+01 4 -3.51407635e+01 -2.46480026e+01 -3.79628097e+01 | -3.51407635e+01 -2.46480026e+01 -3.79628097e+01 5 3.45770403e+01 3.42814810e+01 -3.72144905e+01 | 3.45770403e+01 3.42814810e+01 -3.72144905e+01 6 5.42330687e+01 -4.64487034e+01 4.73663798e+01 | 5.42330687e+01 -4.64487034e+01 4.73663798e+01 7 -5.36693454e+01 3.68152250e+01 2.78109204e+01 | -5.36693454e+01 3.68152250e+01 2.78109204e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FFT (Configuration in file "config-Cd-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 55.474882883 2^p V(r_1,...,r_N) = 55.474882883 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 -3.27629409e+01 -2.43370831e+01 -2.63841484e+00 | -3.27629409e+01 -2.43370831e+01 -2.63841484e+00 1 2.66266090e+01 3.06998743e+01 9.60211384e+00 | 2.66266090e+01 3.06998743e+01 9.60211384e+00 2 2.32159794e+01 -1.78232619e+01 -2.54662504e-02 | 2.32159794e+01 -1.78232619e+01 -2.54662504e-02 3 -1.70796475e+01 1.14604707e+01 -6.93823275e+00 | -1.70796475e+01 1.14604707e+01 -6.93823275e+00 4 -3.27629409e+01 -2.43370831e+01 -2.63841484e+00 | -3.27629409e+01 -2.43370831e+01 -2.63841484e+00 5 2.66266090e+01 3.06998743e+01 9.60211384e+00 | 2.66266090e+01 3.06998743e+01 9.60211384e+00 6 2.32159794e+01 -1.78232619e+01 -2.54662504e-02 | 2.32159794e+01 -1.78232619e+01 -2.54662504e-02 7 -1.70796475e+01 1.14604707e+01 -6.93823275e+00 | -1.70796475e+01 1.14604707e+01 -6.93823275e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Cd, PBC = TTT (Configuration in file "config-AuCd-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)) = 21986.0278632 2^p V(r_1,...,r_N) = 21986.0278631 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 -1.99123713e+03 -1.39400583e+03 -2.79770642e+03 | -1.99123713e+03 -1.39400583e+03 -2.79770642e+03 1 1.45218646e+03 3.33364420e+03 -6.17217610e+02 | 1.45218646e+03 3.33364420e+03 -6.17217610e+02 2 2.04654002e+03 -3.74421897e+03 1.05743242e+03 | 2.04654002e+03 -3.74421897e+03 1.05743242e+03 3 -1.50748936e+03 1.80458060e+03 2.35749161e+03 | -1.50748936e+03 1.80458060e+03 2.35749161e+03 4 -1.99123713e+03 -1.39400583e+03 -2.79770642e+03 | -1.99123713e+03 -1.39400583e+03 -2.79770642e+03 5 1.45218646e+03 3.33364420e+03 -6.17217610e+02 | 1.45218646e+03 3.33364420e+03 -6.17217610e+02 6 2.04654002e+03 -3.74421897e+03 1.05743242e+03 | 2.04654002e+03 -3.74421897e+03 1.05743242e+03 7 -1.50748936e+03 1.80458060e+03 2.35749161e+03 | -1.50748936e+03 1.80458060e+03 2.35749161e+03 8 -1.99123713e+03 -1.39400583e+03 -2.79770642e+03 | -1.99123713e+03 -1.39400583e+03 -2.79770642e+03 9 1.45218646e+03 3.33364420e+03 -6.17217610e+02 | 1.45218646e+03 3.33364420e+03 -6.17217610e+02 10 2.04654002e+03 -3.74421897e+03 1.05743242e+03 | 2.04654002e+03 -3.74421897e+03 1.05743242e+03 11 -1.50748936e+03 1.80458060e+03 2.35749161e+03 | -1.50748936e+03 1.80458060e+03 2.35749161e+03 12 -1.99123713e+03 -1.39400583e+03 -2.79770642e+03 | -1.99123713e+03 -1.39400583e+03 -2.79770642e+03 13 1.45218646e+03 3.33364420e+03 -6.17217610e+02 | 1.45218646e+03 3.33364420e+03 -6.17217610e+02 14 2.04654002e+03 -3.74421897e+03 1.05743242e+03 | 2.04654002e+03 -3.74421897e+03 1.05743242e+03 15 -1.50748936e+03 1.80458060e+03 2.35749161e+03 | -1.50748936e+03 1.80458060e+03 2.35749161e+03 16 -1.99123713e+03 -1.39400583e+03 -2.79770642e+03 | -1.99123713e+03 -1.39400583e+03 -2.79770642e+03 17 1.45218646e+03 3.33364420e+03 -6.17217610e+02 | 1.45218646e+03 3.33364420e+03 -6.17217610e+02 18 2.04654002e+03 -3.74421897e+03 1.05743242e+03 | 2.04654002e+03 -3.74421897e+03 1.05743242e+03 19 -1.50748936e+03 1.80458060e+03 2.35749161e+03 | -1.50748936e+03 1.80458060e+03 2.35749161e+03 20 -1.99123713e+03 -1.39400583e+03 -2.79770642e+03 | -1.99123713e+03 -1.39400583e+03 -2.79770642e+03 21 1.45218646e+03 3.33364420e+03 -6.17217610e+02 | 1.45218646e+03 3.33364420e+03 -6.17217610e+02 22 2.04654002e+03 -3.74421897e+03 1.05743242e+03 | 2.04654002e+03 -3.74421897e+03 1.05743242e+03 23 -1.50748936e+03 1.80458060e+03 2.35749161e+03 | -1.50748936e+03 1.80458060e+03 2.35749161e+03 24 -1.99123713e+03 -1.39400583e+03 -2.79770642e+03 | -1.99123713e+03 -1.39400583e+03 -2.79770642e+03 25 1.45218646e+03 3.33364420e+03 -6.17217610e+02 | 1.45218646e+03 3.33364420e+03 -6.17217610e+02 26 2.04654002e+03 -3.74421897e+03 1.05743242e+03 | 2.04654002e+03 -3.74421897e+03 1.05743242e+03 27 -1.50748936e+03 1.80458060e+03 2.35749161e+03 | -1.50748936e+03 1.80458060e+03 2.35749161e+03 28 -1.99123713e+03 -1.39400583e+03 -2.79770642e+03 | -1.99123713e+03 -1.39400583e+03 -2.79770642e+03 29 1.45218646e+03 3.33364420e+03 -6.17217610e+02 | 1.45218646e+03 3.33364420e+03 -6.17217610e+02 30 2.04654002e+03 -3.74421897e+03 1.05743242e+03 | 2.04654002e+03 -3.74421897e+03 1.05743242e+03 31 -1.50748936e+03 1.80458060e+03 2.35749161e+03 | -1.50748936e+03 1.80458060e+03 2.35749161e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Cd, PBC = TTF (Configuration in file "config-AuCd-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)) = 257.297512215 2^p V(r_1,...,r_N) = 257.297512215 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 -3.55663252e+01 2.29377437e+01 -5.79900030e+01 | -3.55663252e+01 2.29377437e+01 -5.79900030e+01 1 5.20256112e+01 -2.30060844e+01 -4.36042738e+01 | 5.20256112e+01 -2.30060844e+01 -4.36042738e+01 2 -6.64287124e+00 5.32215727e+00 4.15594433e+01 | -6.64287124e+00 5.32215727e+00 4.15594433e+01 3 -9.81641474e+00 -5.25381661e+00 6.00348336e+01 | -9.81641474e+00 -5.25381661e+00 6.00348336e+01 4 -3.55663252e+01 2.29377437e+01 -5.79900030e+01 | -3.55663252e+01 2.29377437e+01 -5.79900030e+01 5 5.20256112e+01 -2.30060844e+01 -4.36042738e+01 | 5.20256112e+01 -2.30060844e+01 -4.36042738e+01 6 -6.64287124e+00 5.32215727e+00 4.15594433e+01 | -6.64287124e+00 5.32215727e+00 4.15594433e+01 7 -9.81641474e+00 -5.25381661e+00 6.00348336e+01 | -9.81641474e+00 -5.25381661e+00 6.00348336e+01 8 -3.55663252e+01 2.29377437e+01 -5.79900030e+01 | -3.55663252e+01 2.29377437e+01 -5.79900030e+01 9 5.20256112e+01 -2.30060844e+01 -4.36042738e+01 | 5.20256112e+01 -2.30060844e+01 -4.36042738e+01 10 -6.64287124e+00 5.32215727e+00 4.15594433e+01 | -6.64287124e+00 5.32215727e+00 4.15594433e+01 11 -9.81641474e+00 -5.25381661e+00 6.00348336e+01 | -9.81641474e+00 -5.25381661e+00 6.00348336e+01 12 -3.55663252e+01 2.29377437e+01 -5.79900030e+01 | -3.55663252e+01 2.29377437e+01 -5.79900030e+01 13 5.20256112e+01 -2.30060844e+01 -4.36042738e+01 | 5.20256112e+01 -2.30060844e+01 -4.36042738e+01 14 -6.64287124e+00 5.32215727e+00 4.15594433e+01 | -6.64287124e+00 5.32215727e+00 4.15594433e+01 15 -9.81641474e+00 -5.25381661e+00 6.00348336e+01 | -9.81641474e+00 -5.25381661e+00 6.00348336e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Cd, PBC = TFT (Configuration in file "config-AuCd-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)) = 338.560381156 2^p V(r_1,...,r_N) = 338.560381156 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 3.87800827e+01 -4.61420290e+01 1.57870838e+01 | 3.87800827e+01 -4.61420290e+01 1.57870838e+01 1 -3.59795949e+01 8.05087789e+01 3.34329889e+01 | -3.59795949e+01 8.05087789e+01 3.34329889e+01 2 -3.70231503e+01 -9.92577647e+01 -7.68281854e+01 | -3.70231503e+01 -9.92577647e+01 -7.68281854e+01 3 3.42226625e+01 6.48910148e+01 2.76081127e+01 | 3.42226625e+01 6.48910148e+01 2.76081127e+01 4 3.87800827e+01 -4.61420290e+01 1.57870838e+01 | 3.87800827e+01 -4.61420290e+01 1.57870838e+01 5 -3.59795949e+01 8.05087789e+01 3.34329889e+01 | -3.59795949e+01 8.05087789e+01 3.34329889e+01 6 -3.70231503e+01 -9.92577647e+01 -7.68281854e+01 | -3.70231503e+01 -9.92577647e+01 -7.68281854e+01 7 3.42226625e+01 6.48910148e+01 2.76081127e+01 | 3.42226625e+01 6.48910148e+01 2.76081127e+01 8 3.87800827e+01 -4.61420290e+01 1.57870838e+01 | 3.87800827e+01 -4.61420290e+01 1.57870838e+01 9 -3.59795949e+01 8.05087789e+01 3.34329889e+01 | -3.59795949e+01 8.05087789e+01 3.34329889e+01 10 -3.70231503e+01 -9.92577647e+01 -7.68281854e+01 | -3.70231503e+01 -9.92577647e+01 -7.68281854e+01 11 3.42226625e+01 6.48910148e+01 2.76081127e+01 | 3.42226625e+01 6.48910148e+01 2.76081127e+01 12 3.87800827e+01 -4.61420290e+01 1.57870838e+01 | 3.87800827e+01 -4.61420290e+01 1.57870838e+01 13 -3.59795949e+01 8.05087789e+01 3.34329889e+01 | -3.59795949e+01 8.05087789e+01 3.34329889e+01 14 -3.70231503e+01 -9.92577647e+01 -7.68281854e+01 | -3.70231503e+01 -9.92577647e+01 -7.68281854e+01 15 3.42226625e+01 6.48910148e+01 2.76081127e+01 | 3.42226625e+01 6.48910148e+01 2.76081127e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Cd, PBC = TFF (Configuration in file "config-AuCd-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)) = 295.362035188 2^p V(r_1,...,r_N) = 295.362035188 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 -1.28877497e+02 -3.93790833e+01 -1.39215990e+02 | -1.28877497e+02 -3.93790833e+01 -1.39215990e+02 1 1.11467787e+02 4.78831627e+01 -1.33053032e+02 | 1.11467787e+02 4.78831627e+01 -1.33053032e+02 2 1.27893653e+02 -9.63083356e+01 1.32528478e+02 | 1.27893653e+02 -9.63083356e+01 1.32528478e+02 3 -1.10483943e+02 8.78042563e+01 1.39740544e+02 | -1.10483943e+02 8.78042563e+01 1.39740544e+02 4 -1.28877497e+02 -3.93790833e+01 -1.39215990e+02 | -1.28877497e+02 -3.93790833e+01 -1.39215990e+02 5 1.11467787e+02 4.78831627e+01 -1.33053032e+02 | 1.11467787e+02 4.78831627e+01 -1.33053032e+02 6 1.27893653e+02 -9.63083356e+01 1.32528478e+02 | 1.27893653e+02 -9.63083356e+01 1.32528478e+02 7 -1.10483943e+02 8.78042563e+01 1.39740544e+02 | -1.10483943e+02 8.78042563e+01 1.39740544e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Cd, PBC = FTT (Configuration in file "config-AuCd-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)) = 209.444070481 2^p V(r_1,...,r_N) = 209.444070481 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 -3.54129793e+01 -3.22722647e+01 3.96896515e+00 | -3.54129793e+01 -3.22722647e+01 3.96896515e+00 1 4.31750779e+01 1.53351531e+01 -5.15870385e+01 | 4.31750779e+01 1.53351531e+01 -5.15870385e+01 2 2.18064918e+01 -1.79682400e+01 3.88621326e+01 | 2.18064918e+01 -1.79682400e+01 3.88621326e+01 3 -2.95685903e+01 3.49053516e+01 8.75594074e+00 | -2.95685903e+01 3.49053516e+01 8.75594074e+00 4 -3.54129793e+01 -3.22722647e+01 3.96896515e+00 | -3.54129793e+01 -3.22722647e+01 3.96896515e+00 5 4.31750779e+01 1.53351531e+01 -5.15870385e+01 | 4.31750779e+01 1.53351531e+01 -5.15870385e+01 6 2.18064918e+01 -1.79682400e+01 3.88621326e+01 | 2.18064918e+01 -1.79682400e+01 3.88621326e+01 7 -2.95685903e+01 3.49053516e+01 8.75594074e+00 | -2.95685903e+01 3.49053516e+01 8.75594074e+00 8 -3.54129793e+01 -3.22722647e+01 3.96896515e+00 | -3.54129793e+01 -3.22722647e+01 3.96896515e+00 9 4.31750779e+01 1.53351531e+01 -5.15870385e+01 | 4.31750779e+01 1.53351531e+01 -5.15870385e+01 10 2.18064918e+01 -1.79682400e+01 3.88621326e+01 | 2.18064918e+01 -1.79682400e+01 3.88621326e+01 11 -2.95685903e+01 3.49053516e+01 8.75594074e+00 | -2.95685903e+01 3.49053516e+01 8.75594074e+00 12 -3.54129793e+01 -3.22722647e+01 3.96896515e+00 | -3.54129793e+01 -3.22722647e+01 3.96896515e+00 13 4.31750779e+01 1.53351531e+01 -5.15870385e+01 | 4.31750779e+01 1.53351531e+01 -5.15870385e+01 14 2.18064918e+01 -1.79682400e+01 3.88621326e+01 | 2.18064918e+01 -1.79682400e+01 3.88621326e+01 15 -2.95685903e+01 3.49053516e+01 8.75594074e+00 | -2.95685903e+01 3.49053516e+01 8.75594074e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Cd, PBC = FTF (Configuration in file "config-AuCd-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)) = 58.8785972981 2^p V(r_1,...,r_N) = 58.8785972981 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 -2.19947387e+01 -3.55381688e+01 -4.79652218e+01 | -2.19947387e+01 -3.55381688e+01 -4.79652218e+01 1 2.88835961e+01 1.36404690e+01 -2.34610433e+01 | 2.88835961e+01 1.36404690e+01 -2.34610433e+01 2 2.28874337e+01 -1.00918937e+01 1.62508125e+01 | 2.28874337e+01 -1.00918937e+01 1.62508125e+01 3 -2.97762911e+01 3.19895935e+01 5.51754526e+01 | -2.97762911e+01 3.19895935e+01 5.51754526e+01 4 -2.19947387e+01 -3.55381688e+01 -4.79652218e+01 | -2.19947387e+01 -3.55381688e+01 -4.79652218e+01 5 2.88835961e+01 1.36404690e+01 -2.34610433e+01 | 2.88835961e+01 1.36404690e+01 -2.34610433e+01 6 2.28874337e+01 -1.00918937e+01 1.62508125e+01 | 2.28874337e+01 -1.00918937e+01 1.62508125e+01 7 -2.97762911e+01 3.19895935e+01 5.51754526e+01 | -2.97762911e+01 3.19895935e+01 5.51754526e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Cd, PBC = FFT (Configuration in file "config-AuCd-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)) = 178.669193882 2^p V(r_1,...,r_N) = 178.669193882 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 -8.91878996e+01 -4.49061991e+01 -3.31440740e+01 | -8.91878996e+01 -4.49061991e+01 -3.31440740e+01 1 8.07379234e+01 6.35544923e+01 -1.08059281e+02 | 8.07379234e+01 6.35544923e+01 -1.08059281e+02 2 9.93057548e+01 -6.61329565e+01 7.49229192e+01 | 9.93057548e+01 -6.61329565e+01 7.49229192e+01 3 -9.08557786e+01 4.74846633e+01 6.62804357e+01 | -9.08557786e+01 4.74846633e+01 6.62804357e+01 4 -8.91878996e+01 -4.49061991e+01 -3.31440740e+01 | -8.91878996e+01 -4.49061991e+01 -3.31440740e+01 5 8.07379234e+01 6.35544923e+01 -1.08059281e+02 | 8.07379234e+01 6.35544923e+01 -1.08059281e+02 6 9.93057548e+01 -6.61329565e+01 7.49229192e+01 | 9.93057548e+01 -6.61329565e+01 7.49229192e+01 7 -9.08557786e+01 4.74846633e+01 6.62804357e+01 | -9.08557786e+01 4.74846633e+01 6.62804357e+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 (2017-12-16 10:06:03) ===