!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 Supported species : C H N O 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)) = -91.48433909680901 2^p V(r_1,...,r_N) = -91.48433909681127 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 -2.76835729e+00 8.85724615e+00 5.19453396e+00 | -2.76835729e+00 8.85724615e+00 5.19453396e+00 1 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 | 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 2 -3.76298195e+00 -6.59654152e+00 7.37415429e+00 | -3.76298195e+00 -6.59654152e+00 7.37415429e+00 3 -6.29963655e+00 5.07003061e+00 -7.27395884e+00 | -6.29963655e+00 5.07003061e+00 -7.27395884e+00 4 -2.76835729e+00 8.85724615e+00 5.19453396e+00 | -2.76835729e+00 8.85724615e+00 5.19453396e+00 5 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 | 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 6 -3.76298195e+00 -6.59654152e+00 7.37415429e+00 | -3.76298195e+00 -6.59654152e+00 7.37415429e+00 7 -6.29963655e+00 5.07003061e+00 -7.27395884e+00 | -6.29963655e+00 5.07003061e+00 -7.27395884e+00 8 -2.76835729e+00 8.85724615e+00 5.19453396e+00 | -2.76835729e+00 8.85724615e+00 5.19453396e+00 9 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 | 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 10 -3.76298195e+00 -6.59654152e+00 7.37415429e+00 | -3.76298195e+00 -6.59654152e+00 7.37415429e+00 11 -6.29963655e+00 5.07003061e+00 -7.27395884e+00 | -6.29963655e+00 5.07003061e+00 -7.27395884e+00 12 -2.76835729e+00 8.85724615e+00 5.19453396e+00 | -2.76835729e+00 8.85724615e+00 5.19453396e+00 13 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 | 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 14 -3.76298195e+00 -6.59654152e+00 7.37415429e+00 | -3.76298195e+00 -6.59654152e+00 7.37415429e+00 15 -6.29963655e+00 5.07003061e+00 -7.27395884e+00 | -6.29963655e+00 5.07003061e+00 -7.27395884e+00 16 -2.76835729e+00 8.85724615e+00 5.19453396e+00 | -2.76835729e+00 8.85724615e+00 5.19453396e+00 17 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 | 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 18 -3.76298195e+00 -6.59654152e+00 7.37415429e+00 | -3.76298195e+00 -6.59654152e+00 7.37415429e+00 19 -6.29963655e+00 5.07003061e+00 -7.27395884e+00 | -6.29963655e+00 5.07003061e+00 -7.27395884e+00 20 -2.76835729e+00 8.85724615e+00 5.19453396e+00 | -2.76835729e+00 8.85724615e+00 5.19453396e+00 21 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 | 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 22 -3.76298195e+00 -6.59654152e+00 7.37415429e+00 | -3.76298195e+00 -6.59654152e+00 7.37415429e+00 23 -6.29963655e+00 5.07003061e+00 -7.27395884e+00 | -6.29963655e+00 5.07003061e+00 -7.27395884e+00 24 -2.76835729e+00 8.85724615e+00 5.19453396e+00 | -2.76835729e+00 8.85724615e+00 5.19453396e+00 25 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 | 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 26 -3.76298195e+00 -6.59654152e+00 7.37415429e+00 | -3.76298195e+00 -6.59654152e+00 7.37415429e+00 27 -6.29963655e+00 5.07003061e+00 -7.27395884e+00 | -6.29963655e+00 5.07003061e+00 -7.27395884e+00 28 -2.76835729e+00 8.85724615e+00 5.19453396e+00 | -2.76835729e+00 8.85724615e+00 5.19453396e+00 29 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 | 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 30 -3.76298195e+00 -6.59654152e+00 7.37415429e+00 | -3.76298195e+00 -6.59654152e+00 7.37415429e+00 31 -6.29963655e+00 5.07003061e+00 -7.27395884e+00 | -6.29963655e+00 5.07003061e+00 -7.27395884e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -43.18227404985913 2^p V(r_1,...,r_N) = -43.18227404985956 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 -5.54023784e+00 2.21646324e+00 5.10585467e+00 | -5.54023784e+00 2.21646324e+00 5.10585467e+00 1 -1.76349101e-01 -8.12568650e+00 5.27166039e+00 | -1.76349101e-01 -8.12568650e+00 5.27166039e+00 2 -4.39594098e-01 -2.47706610e+00 -4.93797949e+00 | -4.39594098e-01 -2.47706610e+00 -4.93797949e+00 3 6.15618104e+00 8.38628936e+00 -5.43953558e+00 | 6.15618104e+00 8.38628936e+00 -5.43953558e+00 4 -5.54023784e+00 2.21646324e+00 5.10585467e+00 | -5.54023784e+00 2.21646324e+00 5.10585467e+00 5 -1.76349101e-01 -8.12568650e+00 5.27166039e+00 | -1.76349101e-01 -8.12568650e+00 5.27166039e+00 6 -4.39594098e-01 -2.47706610e+00 -4.93797949e+00 | -4.39594098e-01 -2.47706610e+00 -4.93797949e+00 7 6.15618104e+00 8.38628936e+00 -5.43953558e+00 | 6.15618104e+00 8.38628936e+00 -5.43953558e+00 8 -5.54023784e+00 2.21646324e+00 5.10585467e+00 | -5.54023784e+00 2.21646324e+00 5.10585467e+00 9 -1.76349101e-01 -8.12568650e+00 5.27166039e+00 | -1.76349101e-01 -8.12568650e+00 5.27166039e+00 10 -4.39594098e-01 -2.47706610e+00 -4.93797949e+00 | -4.39594098e-01 -2.47706610e+00 -4.93797949e+00 11 6.15618104e+00 8.38628936e+00 -5.43953558e+00 | 6.15618104e+00 8.38628936e+00 -5.43953558e+00 12 -5.54023784e+00 2.21646324e+00 5.10585467e+00 | -5.54023784e+00 2.21646324e+00 5.10585467e+00 13 -1.76349101e-01 -8.12568650e+00 5.27166039e+00 | -1.76349101e-01 -8.12568650e+00 5.27166039e+00 14 -4.39594098e-01 -2.47706610e+00 -4.93797949e+00 | -4.39594098e-01 -2.47706610e+00 -4.93797949e+00 15 6.15618104e+00 8.38628936e+00 -5.43953558e+00 | 6.15618104e+00 8.38628936e+00 -5.43953558e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -42.89844376120152 2^p V(r_1,...,r_N) = -42.898443761201776 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 1.91157719e+00 6.01085956e+00 -2.12182353e+00 | 1.91157719e+00 6.01085956e+00 -2.12182353e+00 1 -5.53842994e+00 -7.63269609e+00 -1.86117137e+00 | -5.53842994e+00 -7.63269609e+00 -1.86117137e+00 2 -5.83263656e+00 7.51413643e+00 8.75979522e+00 | -5.83263656e+00 7.51413643e+00 8.75979522e+00 3 9.45948931e+00 -5.89229991e+00 -4.77680031e+00 | 9.45948931e+00 -5.89229991e+00 -4.77680031e+00 4 1.91157719e+00 6.01085956e+00 -2.12182353e+00 | 1.91157719e+00 6.01085956e+00 -2.12182353e+00 5 -5.53842994e+00 -7.63269609e+00 -1.86117137e+00 | -5.53842994e+00 -7.63269609e+00 -1.86117137e+00 6 -5.83263656e+00 7.51413643e+00 8.75979522e+00 | -5.83263656e+00 7.51413643e+00 8.75979522e+00 7 9.45948931e+00 -5.89229991e+00 -4.77680031e+00 | 9.45948931e+00 -5.89229991e+00 -4.77680031e+00 8 1.91157719e+00 6.01085956e+00 -2.12182353e+00 | 1.91157719e+00 6.01085956e+00 -2.12182353e+00 9 -5.53842994e+00 -7.63269609e+00 -1.86117137e+00 | -5.53842994e+00 -7.63269609e+00 -1.86117137e+00 10 -5.83263656e+00 7.51413643e+00 8.75979522e+00 | -5.83263656e+00 7.51413643e+00 8.75979522e+00 11 9.45948931e+00 -5.89229991e+00 -4.77680031e+00 | 9.45948931e+00 -5.89229991e+00 -4.77680031e+00 12 1.91157719e+00 6.01085956e+00 -2.12182353e+00 | 1.91157719e+00 6.01085956e+00 -2.12182353e+00 13 -5.53842994e+00 -7.63269609e+00 -1.86117137e+00 | -5.53842994e+00 -7.63269609e+00 -1.86117137e+00 14 -5.83263656e+00 7.51413643e+00 8.75979522e+00 | -5.83263656e+00 7.51413643e+00 8.75979522e+00 15 9.45948931e+00 -5.89229991e+00 -4.77680031e+00 | 9.45948931e+00 -5.89229991e+00 -4.77680031e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -25.207312051370188 2^p V(r_1,...,r_N) = -25.207312051370113 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 2.61713523e-01 7.83653184e+00 1.19196203e+00 | 2.61713523e-01 7.83653184e+00 1.19196203e+00 1 1.81534733e+00 -8.20107126e+00 4.26163272e+00 | 1.81534733e+00 -8.20107126e+00 4.26163272e+00 2 6.67510974e+00 9.86061440e+00 -2.30547354e+00 | 6.67510974e+00 9.86061440e+00 -2.30547354e+00 3 -8.75217060e+00 -9.49607498e+00 -3.14812121e+00 | -8.75217060e+00 -9.49607498e+00 -3.14812121e+00 4 2.61713523e-01 7.83653184e+00 1.19196203e+00 | 2.61713523e-01 7.83653184e+00 1.19196203e+00 5 1.81534733e+00 -8.20107126e+00 4.26163272e+00 | 1.81534733e+00 -8.20107126e+00 4.26163272e+00 6 6.67510974e+00 9.86061440e+00 -2.30547354e+00 | 6.67510974e+00 9.86061440e+00 -2.30547354e+00 7 -8.75217060e+00 -9.49607498e+00 -3.14812121e+00 | -8.75217060e+00 -9.49607498e+00 -3.14812121e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -47.651268873743945 2^p V(r_1,...,r_N) = -47.651268873744826 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 7.39414337e+00 -6.46610515e-01 -6.10056101e+00 | 7.39414337e+00 -6.46610515e-01 -6.10056101e+00 1 -4.09274842e+00 1.97831718e+00 5.65530776e+00 | -4.09274842e+00 1.97831718e+00 5.65530776e+00 2 -1.23406652e+01 9.47988994e+00 -5.30494646e+00 | -1.23406652e+01 9.47988994e+00 -5.30494646e+00 3 9.03927030e+00 -1.08115966e+01 5.75019971e+00 | 9.03927030e+00 -1.08115966e+01 5.75019971e+00 4 7.39414337e+00 -6.46610515e-01 -6.10056101e+00 | 7.39414337e+00 -6.46610515e-01 -6.10056101e+00 5 -4.09274842e+00 1.97831718e+00 5.65530776e+00 | -4.09274842e+00 1.97831718e+00 5.65530776e+00 6 -1.23406652e+01 9.47988994e+00 -5.30494646e+00 | -1.23406652e+01 9.47988994e+00 -5.30494646e+00 7 9.03927030e+00 -1.08115966e+01 5.75019971e+00 | 9.03927030e+00 -1.08115966e+01 5.75019971e+00 8 7.39414337e+00 -6.46610515e-01 -6.10056101e+00 | 7.39414337e+00 -6.46610515e-01 -6.10056101e+00 9 -4.09274842e+00 1.97831718e+00 5.65530776e+00 | -4.09274842e+00 1.97831718e+00 5.65530776e+00 10 -1.23406652e+01 9.47988994e+00 -5.30494646e+00 | -1.23406652e+01 9.47988994e+00 -5.30494646e+00 11 9.03927030e+00 -1.08115966e+01 5.75019971e+00 | 9.03927030e+00 -1.08115966e+01 5.75019971e+00 12 7.39414337e+00 -6.46610515e-01 -6.10056101e+00 | 7.39414337e+00 -6.46610515e-01 -6.10056101e+00 13 -4.09274842e+00 1.97831718e+00 5.65530776e+00 | -4.09274842e+00 1.97831718e+00 5.65530776e+00 14 -1.23406652e+01 9.47988994e+00 -5.30494646e+00 | -1.23406652e+01 9.47988994e+00 -5.30494646e+00 15 9.03927030e+00 -1.08115966e+01 5.75019971e+00 | 9.03927030e+00 -1.08115966e+01 5.75019971e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -22.614877597673846 2^p V(r_1,...,r_N) = -22.614877597673743 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 5.89544378e+00 -2.43070186e+00 8.89682748e+00 | 5.89544378e+00 -2.43070186e+00 8.89682748e+00 1 -5.70570073e+00 3.78283364e+00 7.71982223e+00 | -5.70570073e+00 3.78283364e+00 7.71982223e+00 2 -6.20095881e+00 2.34226311e+00 -9.03855292e+00 | -6.20095881e+00 2.34226311e+00 -9.03855292e+00 3 6.01121576e+00 -3.69439489e+00 -7.57809679e+00 | 6.01121576e+00 -3.69439489e+00 -7.57809679e+00 4 5.89544378e+00 -2.43070186e+00 8.89682748e+00 | 5.89544378e+00 -2.43070186e+00 8.89682748e+00 5 -5.70570073e+00 3.78283364e+00 7.71982223e+00 | -5.70570073e+00 3.78283364e+00 7.71982223e+00 6 -6.20095881e+00 2.34226311e+00 -9.03855292e+00 | -6.20095881e+00 2.34226311e+00 -9.03855292e+00 7 6.01121576e+00 -3.69439489e+00 -7.57809679e+00 | 6.01121576e+00 -3.69439489e+00 -7.57809679e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -26.6392486303414 2^p V(r_1,...,r_N) = -26.63924863034131 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 5.19883280e+00 8.64860029e+00 -4.45005787e+00 | 5.19883280e+00 8.64860029e+00 -4.45005787e+00 1 -5.45035478e+00 -7.95035946e+00 -3.92268818e+00 | -5.45035478e+00 -7.95035946e+00 -3.92268818e+00 2 1.76580978e+01 -8.44261204e+00 -4.42364604e+00 | 1.76580978e+01 -8.44261204e+00 -4.42364604e+00 3 -1.74065758e+01 7.74437121e+00 1.27963921e+01 | -1.74065758e+01 7.74437121e+00 1.27963921e+01 4 5.19883280e+00 8.64860029e+00 -4.45005787e+00 | 5.19883280e+00 8.64860029e+00 -4.45005787e+00 5 -5.45035478e+00 -7.95035946e+00 -3.92268818e+00 | -5.45035478e+00 -7.95035946e+00 -3.92268818e+00 6 1.76580978e+01 -8.44261204e+00 -4.42364604e+00 | 1.76580978e+01 -8.44261204e+00 -4.42364604e+00 7 -1.74065758e+01 7.74437121e+00 1.27963921e+01 | -1.74065758e+01 7.74437121e+00 1.27963921e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-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)) = -1.4430374914396655 2^p V(r_1,...,r_N) = -1.4430374914386535 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 -1.82690259e+00 -9.68396440e-01 1.20707469e+00 | -1.82690259e+00 -9.68396440e-01 1.20707469e+00 1 8.73321210e-01 9.73015282e-01 -1.71567537e-01 | 8.73321210e-01 9.73015282e-01 -1.71567537e-01 2 1.02002018e+00 -2.74635610e-02 -1.29846524e+00 | 1.02002018e+00 -2.74635610e-02 -1.29846524e+00 3 -6.64388034e-02 2.28447192e-02 2.62958083e-01 | -6.64388034e-02 2.28447192e-02 2.62958083e-01 4 -1.82690259e+00 -9.68396440e-01 1.20707469e+00 | -1.82690259e+00 -9.68396440e-01 1.20707469e+00 5 8.73321210e-01 9.73015282e-01 -1.71567537e-01 | 8.73321210e-01 9.73015282e-01 -1.71567537e-01 6 1.02002018e+00 -2.74635610e-02 -1.29846524e+00 | 1.02002018e+00 -2.74635610e-02 -1.29846524e+00 7 -6.64388034e-02 2.28447192e-02 2.62958083e-01 | -6.64388034e-02 2.28447192e-02 2.62958083e-01 8 -1.82690259e+00 -9.68396440e-01 1.20707469e+00 | -1.82690259e+00 -9.68396440e-01 1.20707469e+00 9 8.73321210e-01 9.73015282e-01 -1.71567537e-01 | 8.73321210e-01 9.73015282e-01 -1.71567537e-01 10 1.02002018e+00 -2.74635610e-02 -1.29846524e+00 | 1.02002018e+00 -2.74635610e-02 -1.29846524e+00 11 -6.64388034e-02 2.28447192e-02 2.62958083e-01 | -6.64388034e-02 2.28447192e-02 2.62958083e-01 12 -1.82690259e+00 -9.68396440e-01 1.20707469e+00 | -1.82690259e+00 -9.68396440e-01 1.20707469e+00 13 8.73321210e-01 9.73015282e-01 -1.71567537e-01 | 8.73321210e-01 9.73015282e-01 -1.71567537e-01 14 1.02002018e+00 -2.74635610e-02 -1.29846524e+00 | 1.02002018e+00 -2.74635610e-02 -1.29846524e+00 15 -6.64388034e-02 2.28447192e-02 2.62958083e-01 | -6.64388034e-02 2.28447192e-02 2.62958083e-01 16 -1.82690259e+00 -9.68396440e-01 1.20707469e+00 | -1.82690259e+00 -9.68396440e-01 1.20707469e+00 17 8.73321210e-01 9.73015282e-01 -1.71567537e-01 | 8.73321210e-01 9.73015282e-01 -1.71567537e-01 18 1.02002018e+00 -2.74635610e-02 -1.29846524e+00 | 1.02002018e+00 -2.74635610e-02 -1.29846524e+00 19 -6.64388034e-02 2.28447192e-02 2.62958083e-01 | -6.64388034e-02 2.28447192e-02 2.62958083e-01 20 -1.82690259e+00 -9.68396440e-01 1.20707469e+00 | -1.82690259e+00 -9.68396440e-01 1.20707469e+00 21 8.73321210e-01 9.73015282e-01 -1.71567537e-01 | 8.73321210e-01 9.73015282e-01 -1.71567537e-01 22 1.02002018e+00 -2.74635610e-02 -1.29846524e+00 | 1.02002018e+00 -2.74635610e-02 -1.29846524e+00 23 -6.64388034e-02 2.28447192e-02 2.62958083e-01 | -6.64388034e-02 2.28447192e-02 2.62958083e-01 24 -1.82690259e+00 -9.68396440e-01 1.20707469e+00 | -1.82690259e+00 -9.68396440e-01 1.20707469e+00 25 8.73321210e-01 9.73015282e-01 -1.71567537e-01 | 8.73321210e-01 9.73015282e-01 -1.71567537e-01 26 1.02002018e+00 -2.74635610e-02 -1.29846524e+00 | 1.02002018e+00 -2.74635610e-02 -1.29846524e+00 27 -6.64388034e-02 2.28447192e-02 2.62958083e-01 | -6.64388034e-02 2.28447192e-02 2.62958083e-01 28 -1.82690259e+00 -9.68396440e-01 1.20707469e+00 | -1.82690259e+00 -9.68396440e-01 1.20707469e+00 29 8.73321210e-01 9.73015282e-01 -1.71567537e-01 | 8.73321210e-01 9.73015282e-01 -1.71567537e-01 30 1.02002018e+00 -2.74635610e-02 -1.29846524e+00 | 1.02002018e+00 -2.74635610e-02 -1.29846524e+00 31 -6.64388034e-02 2.28447192e-02 2.62958083e-01 | -6.64388034e-02 2.28447192e-02 2.62958083e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-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)) = 0.3018287491430038 2^p V(r_1,...,r_N) = 0.3018287491430035 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.34637607e-02 6.10357012e-02 -1.53866105e-01 | -6.34637607e-02 6.10357012e-02 -1.53866105e-01 1 8.82039965e-02 -1.36891551e-01 4.20484246e-02 | 8.82039965e-02 -1.36891551e-01 4.20484246e-02 2 3.36213793e-02 4.66214510e-02 2.42200810e-02 | 3.36213793e-02 4.66214510e-02 2.42200810e-02 3 -5.83616151e-02 2.92343991e-02 8.75975995e-02 | -5.83616151e-02 2.92343991e-02 8.75975995e-02 4 -6.34637607e-02 6.10357012e-02 -1.53866105e-01 | -6.34637607e-02 6.10357012e-02 -1.53866105e-01 5 8.82039965e-02 -1.36891551e-01 4.20484246e-02 | 8.82039965e-02 -1.36891551e-01 4.20484246e-02 6 3.36213793e-02 4.66214510e-02 2.42200810e-02 | 3.36213793e-02 4.66214510e-02 2.42200810e-02 7 -5.83616151e-02 2.92343991e-02 8.75975995e-02 | -5.83616151e-02 2.92343991e-02 8.75975995e-02 8 -6.34637607e-02 6.10357012e-02 -1.53866105e-01 | -6.34637607e-02 6.10357012e-02 -1.53866105e-01 9 8.82039965e-02 -1.36891551e-01 4.20484246e-02 | 8.82039965e-02 -1.36891551e-01 4.20484246e-02 10 3.36213793e-02 4.66214510e-02 2.42200810e-02 | 3.36213793e-02 4.66214510e-02 2.42200810e-02 11 -5.83616151e-02 2.92343991e-02 8.75975995e-02 | -5.83616151e-02 2.92343991e-02 8.75975995e-02 12 -6.34637607e-02 6.10357012e-02 -1.53866105e-01 | -6.34637607e-02 6.10357012e-02 -1.53866105e-01 13 8.82039965e-02 -1.36891551e-01 4.20484246e-02 | 8.82039965e-02 -1.36891551e-01 4.20484246e-02 14 3.36213793e-02 4.66214510e-02 2.42200810e-02 | 3.36213793e-02 4.66214510e-02 2.42200810e-02 15 -5.83616151e-02 2.92343991e-02 8.75975995e-02 | -5.83616151e-02 2.92343991e-02 8.75975995e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-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)) = -2.4868877451632665 2^p V(r_1,...,r_N) = -2.486887745163262 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 -2.77430679e+00 1.80269048e+00 -4.41627728e-01 | -2.77430679e+00 1.80269048e+00 -4.41627728e-01 1 1.44517223e+00 -3.51497999e+00 -1.80043993e+00 | 1.44517223e+00 -3.51497999e+00 -1.80043993e+00 2 1.32313396e+00 1.58681394e+00 2.32234157e+00 | 1.32313396e+00 1.58681394e+00 2.32234157e+00 3 6.00059246e-03 1.25475567e-01 -8.02739114e-02 | 6.00059246e-03 1.25475567e-01 -8.02739114e-02 4 -2.77430679e+00 1.80269048e+00 -4.41627728e-01 | -2.77430679e+00 1.80269048e+00 -4.41627728e-01 5 1.44517223e+00 -3.51497999e+00 -1.80043993e+00 | 1.44517223e+00 -3.51497999e+00 -1.80043993e+00 6 1.32313396e+00 1.58681394e+00 2.32234157e+00 | 1.32313396e+00 1.58681394e+00 2.32234157e+00 7 6.00059246e-03 1.25475567e-01 -8.02739114e-02 | 6.00059246e-03 1.25475567e-01 -8.02739114e-02 8 -2.77430679e+00 1.80269048e+00 -4.41627728e-01 | -2.77430679e+00 1.80269048e+00 -4.41627728e-01 9 1.44517223e+00 -3.51497999e+00 -1.80043993e+00 | 1.44517223e+00 -3.51497999e+00 -1.80043993e+00 10 1.32313396e+00 1.58681394e+00 2.32234157e+00 | 1.32313396e+00 1.58681394e+00 2.32234157e+00 11 6.00059246e-03 1.25475567e-01 -8.02739114e-02 | 6.00059246e-03 1.25475567e-01 -8.02739114e-02 12 -2.77430679e+00 1.80269048e+00 -4.41627728e-01 | -2.77430679e+00 1.80269048e+00 -4.41627728e-01 13 1.44517223e+00 -3.51497999e+00 -1.80043993e+00 | 1.44517223e+00 -3.51497999e+00 -1.80043993e+00 14 1.32313396e+00 1.58681394e+00 2.32234157e+00 | 1.32313396e+00 1.58681394e+00 2.32234157e+00 15 6.00059246e-03 1.25475567e-01 -8.02739114e-02 | 6.00059246e-03 1.25475567e-01 -8.02739114e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.24995139795072854 2^p V(r_1,...,r_N) = -0.2499513979507292 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 4.49485239e-01 1.69789520e-01 3.37909947e-01 | 4.49485239e-01 1.69789520e-01 3.37909947e-01 1 -1.18558801e+00 -1.26425684e-01 1.26585501e+00 | -1.18558801e+00 -1.26425684e-01 1.26585501e+00 2 -6.66478731e-01 3.86929887e-01 -3.66597517e-01 | -6.66478731e-01 3.86929887e-01 -3.66597517e-01 3 1.40258151e+00 -4.30293723e-01 -1.23716744e+00 | 1.40258151e+00 -4.30293723e-01 -1.23716744e+00 4 4.49485239e-01 1.69789520e-01 3.37909947e-01 | 4.49485239e-01 1.69789520e-01 3.37909947e-01 5 -1.18558801e+00 -1.26425684e-01 1.26585501e+00 | -1.18558801e+00 -1.26425684e-01 1.26585501e+00 6 -6.66478731e-01 3.86929887e-01 -3.66597517e-01 | -6.66478731e-01 3.86929887e-01 -3.66597517e-01 7 1.40258151e+00 -4.30293723e-01 -1.23716744e+00 | 1.40258151e+00 -4.30293723e-01 -1.23716744e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-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)) = -0.9395127107401082 2^p V(r_1,...,r_N) = -0.939512710740116 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 8.12363277e-01 -1.18060150e-01 9.25018480e-01 | 8.12363277e-01 -1.18060150e-01 9.25018480e-01 1 -6.75885643e-01 5.87051006e-01 4.17395113e-01 | -6.75885643e-01 5.87051006e-01 4.17395113e-01 2 -9.00365534e-01 -7.83695819e-01 -2.00441215e+00 | -9.00365534e-01 -7.83695819e-01 -2.00441215e+00 3 7.63887901e-01 3.14704962e-01 6.61998557e-01 | 7.63887901e-01 3.14704962e-01 6.61998557e-01 4 8.12363277e-01 -1.18060150e-01 9.25018480e-01 | 8.12363277e-01 -1.18060150e-01 9.25018480e-01 5 -6.75885643e-01 5.87051006e-01 4.17395113e-01 | -6.75885643e-01 5.87051006e-01 4.17395113e-01 6 -9.00365534e-01 -7.83695819e-01 -2.00441215e+00 | -9.00365534e-01 -7.83695819e-01 -2.00441215e+00 7 7.63887901e-01 3.14704962e-01 6.61998557e-01 | 7.63887901e-01 3.14704962e-01 6.61998557e-01 8 8.12363277e-01 -1.18060150e-01 9.25018480e-01 | 8.12363277e-01 -1.18060150e-01 9.25018480e-01 9 -6.75885643e-01 5.87051006e-01 4.17395113e-01 | -6.75885643e-01 5.87051006e-01 4.17395113e-01 10 -9.00365534e-01 -7.83695819e-01 -2.00441215e+00 | -9.00365534e-01 -7.83695819e-01 -2.00441215e+00 11 7.63887901e-01 3.14704962e-01 6.61998557e-01 | 7.63887901e-01 3.14704962e-01 6.61998557e-01 12 8.12363277e-01 -1.18060150e-01 9.25018480e-01 | 8.12363277e-01 -1.18060150e-01 9.25018480e-01 13 -6.75885643e-01 5.87051006e-01 4.17395113e-01 | -6.75885643e-01 5.87051006e-01 4.17395113e-01 14 -9.00365534e-01 -7.83695819e-01 -2.00441215e+00 | -9.00365534e-01 -7.83695819e-01 -2.00441215e+00 15 7.63887901e-01 3.14704962e-01 6.61998557e-01 | 7.63887901e-01 3.14704962e-01 6.61998557e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-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)) = -0.5762570351286423 2^p V(r_1,...,r_N) = -0.5762570351286398 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 2.00202278e+00 2.12488939e+00 1.71098832e-01 | 2.00202278e+00 2.12488939e+00 1.71098832e-01 1 -2.41173806e+00 -2.13891360e+00 2.24412062e-01 | -2.41173806e+00 -2.13891360e+00 2.24412062e-01 2 -1.12660385e-01 2.36040544e-01 7.53110345e-02 | -1.12660385e-01 2.36040544e-01 7.53110345e-02 3 5.22375664e-01 -2.22016330e-01 -4.70821929e-01 | 5.22375664e-01 -2.22016330e-01 -4.70821929e-01 4 2.00202278e+00 2.12488939e+00 1.71098832e-01 | 2.00202278e+00 2.12488939e+00 1.71098832e-01 5 -2.41173806e+00 -2.13891360e+00 2.24412062e-01 | -2.41173806e+00 -2.13891360e+00 2.24412062e-01 6 -1.12660385e-01 2.36040544e-01 7.53110345e-02 | -1.12660385e-01 2.36040544e-01 7.53110345e-02 7 5.22375664e-01 -2.22016330e-01 -4.70821929e-01 | 5.22375664e-01 -2.22016330e-01 -4.70821929e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-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)) = -0.6797616296633502 2^p V(r_1,...,r_N) = -0.6797616296623006 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 1.61803476e+00 3.34522436e-01 1.40899616e+00 | 1.61803476e+00 3.34522436e-01 1.40899616e+00 1 -2.80454259e-01 -4.87845754e-01 8.56885522e-01 | -2.80454259e-01 -4.87845754e-01 8.56885522e-01 2 -2.99566819e+00 1.07687958e+00 -1.29446678e+00 | -2.99566819e+00 1.07687958e+00 -1.29446678e+00 3 1.65808769e+00 -9.23556257e-01 -9.71414903e-01 | 1.65808769e+00 -9.23556257e-01 -9.71414903e-01 4 1.61803476e+00 3.34522436e-01 1.40899616e+00 | 1.61803476e+00 3.34522436e-01 1.40899616e+00 5 -2.80454259e-01 -4.87845754e-01 8.56885522e-01 | -2.80454259e-01 -4.87845754e-01 8.56885522e-01 6 -2.99566819e+00 1.07687958e+00 -1.29446678e+00 | -2.99566819e+00 1.07687958e+00 -1.29446678e+00 7 1.65808769e+00 -9.23556257e-01 -9.71414903e-01 | 1.65808769e+00 -9.23556257e-01 -9.71414903e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTT (Configuration in file "config-N-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)) = 54.40654458788909 2^p V(r_1,...,r_N) = 54.40654458875507 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 -2.16143887e+00 -1.86673578e+00 1.42945081e+00 | -2.16143887e+00 -1.86673578e+00 1.42945081e+00 1 2.52152837e+00 -1.03295498e+00 -4.69733900e-01 | 2.52152837e+00 -1.03295498e+00 -4.69733900e-01 2 -8.74255865e-02 1.53119641e+00 6.83617650e-01 | -8.74255865e-02 1.53119641e+00 6.83617650e-01 3 -2.72663915e-01 1.36849434e+00 -1.64333456e+00 | -2.72663915e-01 1.36849434e+00 -1.64333456e+00 4 -2.16143887e+00 -1.86673578e+00 1.42945081e+00 | -2.16143887e+00 -1.86673578e+00 1.42945081e+00 5 2.52152837e+00 -1.03295498e+00 -4.69733900e-01 | 2.52152837e+00 -1.03295498e+00 -4.69733900e-01 6 -8.74255865e-02 1.53119641e+00 6.83617650e-01 | -8.74255865e-02 1.53119641e+00 6.83617650e-01 7 -2.72663915e-01 1.36849434e+00 -1.64333456e+00 | -2.72663915e-01 1.36849434e+00 -1.64333456e+00 8 -2.16143887e+00 -1.86673578e+00 1.42945081e+00 | -2.16143887e+00 -1.86673578e+00 1.42945081e+00 9 2.52152837e+00 -1.03295498e+00 -4.69733900e-01 | 2.52152837e+00 -1.03295498e+00 -4.69733900e-01 10 -8.74255865e-02 1.53119641e+00 6.83617650e-01 | -8.74255865e-02 1.53119641e+00 6.83617650e-01 11 -2.72663915e-01 1.36849434e+00 -1.64333456e+00 | -2.72663915e-01 1.36849434e+00 -1.64333456e+00 12 -2.16143887e+00 -1.86673578e+00 1.42945081e+00 | -2.16143887e+00 -1.86673578e+00 1.42945081e+00 13 2.52152837e+00 -1.03295498e+00 -4.69733900e-01 | 2.52152837e+00 -1.03295498e+00 -4.69733900e-01 14 -8.74255865e-02 1.53119641e+00 6.83617650e-01 | -8.74255865e-02 1.53119641e+00 6.83617650e-01 15 -2.72663915e-01 1.36849434e+00 -1.64333456e+00 | -2.72663915e-01 1.36849434e+00 -1.64333456e+00 16 -2.16143887e+00 -1.86673578e+00 1.42945081e+00 | -2.16143887e+00 -1.86673578e+00 1.42945081e+00 17 2.52152837e+00 -1.03295498e+00 -4.69733900e-01 | 2.52152837e+00 -1.03295498e+00 -4.69733900e-01 18 -8.74255865e-02 1.53119641e+00 6.83617650e-01 | -8.74255865e-02 1.53119641e+00 6.83617650e-01 19 -2.72663915e-01 1.36849434e+00 -1.64333456e+00 | -2.72663915e-01 1.36849434e+00 -1.64333456e+00 20 -2.16143887e+00 -1.86673578e+00 1.42945081e+00 | -2.16143887e+00 -1.86673578e+00 1.42945081e+00 21 2.52152837e+00 -1.03295498e+00 -4.69733900e-01 | 2.52152837e+00 -1.03295498e+00 -4.69733900e-01 22 -8.74255865e-02 1.53119641e+00 6.83617650e-01 | -8.74255865e-02 1.53119641e+00 6.83617650e-01 23 -2.72663915e-01 1.36849434e+00 -1.64333456e+00 | -2.72663915e-01 1.36849434e+00 -1.64333456e+00 24 -2.16143887e+00 -1.86673578e+00 1.42945081e+00 | -2.16143887e+00 -1.86673578e+00 1.42945081e+00 25 2.52152837e+00 -1.03295498e+00 -4.69733900e-01 | 2.52152837e+00 -1.03295498e+00 -4.69733900e-01 26 -8.74255865e-02 1.53119641e+00 6.83617650e-01 | -8.74255865e-02 1.53119641e+00 6.83617650e-01 27 -2.72663915e-01 1.36849434e+00 -1.64333456e+00 | -2.72663915e-01 1.36849434e+00 -1.64333456e+00 28 -2.16143887e+00 -1.86673578e+00 1.42945081e+00 | -2.16143887e+00 -1.86673578e+00 1.42945081e+00 29 2.52152837e+00 -1.03295498e+00 -4.69733900e-01 | 2.52152837e+00 -1.03295498e+00 -4.69733900e-01 30 -8.74255865e-02 1.53119641e+00 6.83617650e-01 | -8.74255865e-02 1.53119641e+00 6.83617650e-01 31 -2.72663915e-01 1.36849434e+00 -1.64333456e+00 | -2.72663915e-01 1.36849434e+00 -1.64333456e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTF (Configuration in file "config-N-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)) = 49.88950306053133 2^p V(r_1,...,r_N) = 49.88950306053128 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 5.09226338e+00 7.20186762e+00 1.53168992e+00 | 5.09226338e+00 7.20186762e+00 1.53168992e+00 1 -1.25316538e+00 -1.08549708e+00 -2.07333892e+00 | -1.25316538e+00 -1.08549708e+00 -2.07333892e+00 2 -1.16602069e+01 -1.03873780e+00 7.11712123e-01 | -1.16602069e+01 -1.03873780e+00 7.11712123e-01 3 7.82110887e+00 -5.07763274e+00 -1.70063118e-01 | 7.82110887e+00 -5.07763274e+00 -1.70063118e-01 4 5.09226338e+00 7.20186762e+00 1.53168992e+00 | 5.09226338e+00 7.20186762e+00 1.53168992e+00 5 -1.25316538e+00 -1.08549708e+00 -2.07333892e+00 | -1.25316538e+00 -1.08549708e+00 -2.07333892e+00 6 -1.16602069e+01 -1.03873780e+00 7.11712123e-01 | -1.16602069e+01 -1.03873780e+00 7.11712123e-01 7 7.82110887e+00 -5.07763274e+00 -1.70063118e-01 | 7.82110887e+00 -5.07763274e+00 -1.70063118e-01 8 5.09226338e+00 7.20186762e+00 1.53168992e+00 | 5.09226338e+00 7.20186762e+00 1.53168992e+00 9 -1.25316538e+00 -1.08549708e+00 -2.07333892e+00 | -1.25316538e+00 -1.08549708e+00 -2.07333892e+00 10 -1.16602069e+01 -1.03873780e+00 7.11712123e-01 | -1.16602069e+01 -1.03873780e+00 7.11712123e-01 11 7.82110887e+00 -5.07763274e+00 -1.70063118e-01 | 7.82110887e+00 -5.07763274e+00 -1.70063118e-01 12 5.09226338e+00 7.20186762e+00 1.53168992e+00 | 5.09226338e+00 7.20186762e+00 1.53168992e+00 13 -1.25316538e+00 -1.08549708e+00 -2.07333892e+00 | -1.25316538e+00 -1.08549708e+00 -2.07333892e+00 14 -1.16602069e+01 -1.03873780e+00 7.11712123e-01 | -1.16602069e+01 -1.03873780e+00 7.11712123e-01 15 7.82110887e+00 -5.07763274e+00 -1.70063118e-01 | 7.82110887e+00 -5.07763274e+00 -1.70063118e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFT (Configuration in file "config-N-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)) = 41.55257433153217 2^p V(r_1,...,r_N) = 41.55257433153203 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.37807669e+00 4.21452846e+00 8.42607670e+00 | 6.37807669e+00 4.21452846e+00 8.42607670e+00 1 -7.47467050e+00 -2.61983791e+00 -2.71025116e+00 | -7.47467050e+00 -2.61983791e+00 -2.71025116e+00 2 -7.48896960e+00 3.83220843e+00 -4.38802280e+00 | -7.48896960e+00 3.83220843e+00 -4.38802280e+00 3 8.58556340e+00 -5.42689898e+00 -1.32780275e+00 | 8.58556340e+00 -5.42689898e+00 -1.32780275e+00 4 6.37807669e+00 4.21452846e+00 8.42607670e+00 | 6.37807669e+00 4.21452846e+00 8.42607670e+00 5 -7.47467050e+00 -2.61983791e+00 -2.71025116e+00 | -7.47467050e+00 -2.61983791e+00 -2.71025116e+00 6 -7.48896960e+00 3.83220843e+00 -4.38802280e+00 | -7.48896960e+00 3.83220843e+00 -4.38802280e+00 7 8.58556340e+00 -5.42689898e+00 -1.32780275e+00 | 8.58556340e+00 -5.42689898e+00 -1.32780275e+00 8 6.37807669e+00 4.21452846e+00 8.42607670e+00 | 6.37807669e+00 4.21452846e+00 8.42607670e+00 9 -7.47467050e+00 -2.61983791e+00 -2.71025116e+00 | -7.47467050e+00 -2.61983791e+00 -2.71025116e+00 10 -7.48896960e+00 3.83220843e+00 -4.38802280e+00 | -7.48896960e+00 3.83220843e+00 -4.38802280e+00 11 8.58556340e+00 -5.42689898e+00 -1.32780275e+00 | 8.58556340e+00 -5.42689898e+00 -1.32780275e+00 12 6.37807669e+00 4.21452846e+00 8.42607670e+00 | 6.37807669e+00 4.21452846e+00 8.42607670e+00 13 -7.47467050e+00 -2.61983791e+00 -2.71025116e+00 | -7.47467050e+00 -2.61983791e+00 -2.71025116e+00 14 -7.48896960e+00 3.83220843e+00 -4.38802280e+00 | -7.48896960e+00 3.83220843e+00 -4.38802280e+00 15 8.58556340e+00 -5.42689898e+00 -1.32780275e+00 | 8.58556340e+00 -5.42689898e+00 -1.32780275e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFF (Configuration in file "config-N-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)) = 7.555268234696533 2^p V(r_1,...,r_N) = 7.555268234696549 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 -4.80343616e+00 -2.37845003e+00 8.58529463e-01 | -4.80343616e+00 -2.37845003e+00 8.58529463e-01 1 4.17588661e+00 1.20768774e+00 1.01258758e+00 | 4.17588661e+00 1.20768774e+00 1.01258758e+00 2 -2.60978611e+00 -1.52715658e+00 -1.32076797e+00 | -2.60978611e+00 -1.52715658e+00 -1.32076797e+00 3 3.23733566e+00 2.69791887e+00 -5.50349064e-01 | 3.23733566e+00 2.69791887e+00 -5.50349064e-01 4 -4.80343616e+00 -2.37845003e+00 8.58529463e-01 | -4.80343616e+00 -2.37845003e+00 8.58529463e-01 5 4.17588661e+00 1.20768774e+00 1.01258758e+00 | 4.17588661e+00 1.20768774e+00 1.01258758e+00 6 -2.60978611e+00 -1.52715658e+00 -1.32076797e+00 | -2.60978611e+00 -1.52715658e+00 -1.32076797e+00 7 3.23733566e+00 2.69791887e+00 -5.50349064e-01 | 3.23733566e+00 2.69791887e+00 -5.50349064e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTT (Configuration in file "config-N-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)) = 48.60636266767 2^p V(r_1,...,r_N) = 48.606362668906925 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 4.59176509e+00 -5.46247348e+00 2.37141030e+00 | 4.59176509e+00 -5.46247348e+00 2.37141030e+00 1 -5.50256366e+00 4.85852196e+00 2.36083794e+00 | -5.50256366e+00 4.85852196e+00 2.36083794e+00 2 -2.55567153e+00 -4.52105263e-01 1.83763249e+00 | -2.55567153e+00 -4.52105263e-01 1.83763249e+00 3 3.46647010e+00 1.05605678e+00 -6.56988073e+00 | 3.46647010e+00 1.05605678e+00 -6.56988073e+00 4 4.59176509e+00 -5.46247348e+00 2.37141030e+00 | 4.59176509e+00 -5.46247348e+00 2.37141030e+00 5 -5.50256366e+00 4.85852196e+00 2.36083794e+00 | -5.50256366e+00 4.85852196e+00 2.36083794e+00 6 -2.55567153e+00 -4.52105263e-01 1.83763249e+00 | -2.55567153e+00 -4.52105263e-01 1.83763249e+00 7 3.46647010e+00 1.05605678e+00 -6.56988073e+00 | 3.46647010e+00 1.05605678e+00 -6.56988073e+00 8 4.59176509e+00 -5.46247348e+00 2.37141030e+00 | 4.59176509e+00 -5.46247348e+00 2.37141030e+00 9 -5.50256366e+00 4.85852196e+00 2.36083794e+00 | -5.50256366e+00 4.85852196e+00 2.36083794e+00 10 -2.55567153e+00 -4.52105263e-01 1.83763249e+00 | -2.55567153e+00 -4.52105263e-01 1.83763249e+00 11 3.46647010e+00 1.05605678e+00 -6.56988073e+00 | 3.46647010e+00 1.05605678e+00 -6.56988073e+00 12 4.59176509e+00 -5.46247348e+00 2.37141030e+00 | 4.59176509e+00 -5.46247348e+00 2.37141030e+00 13 -5.50256366e+00 4.85852196e+00 2.36083794e+00 | -5.50256366e+00 4.85852196e+00 2.36083794e+00 14 -2.55567153e+00 -4.52105263e-01 1.83763249e+00 | -2.55567153e+00 -4.52105263e-01 1.83763249e+00 15 3.46647010e+00 1.05605678e+00 -6.56988073e+00 | 3.46647010e+00 1.05605678e+00 -6.56988073e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTF (Configuration in file "config-N-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)) = 3.2175879386785673 2^p V(r_1,...,r_N) = 3.2175879386784976 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 -1.38123163e+00 4.78892265e+00 8.10009634e-02 | -1.38123163e+00 4.78892265e+00 8.10009634e-02 1 2.93632228e+00 -2.50069756e+00 6.44427516e-01 | 2.93632228e+00 -2.50069756e+00 6.44427516e-01 2 7.77109899e-01 4.41176218e+00 -2.62515011e+00 | 7.77109899e-01 4.41176218e+00 -2.62515011e+00 3 -2.33220055e+00 -6.69998727e+00 1.89972163e+00 | -2.33220055e+00 -6.69998727e+00 1.89972163e+00 4 -1.38123163e+00 4.78892265e+00 8.10009634e-02 | -1.38123163e+00 4.78892265e+00 8.10009634e-02 5 2.93632228e+00 -2.50069756e+00 6.44427516e-01 | 2.93632228e+00 -2.50069756e+00 6.44427516e-01 6 7.77109899e-01 4.41176218e+00 -2.62515011e+00 | 7.77109899e-01 4.41176218e+00 -2.62515011e+00 7 -2.33220055e+00 -6.69998727e+00 1.89972163e+00 | -2.33220055e+00 -6.69998727e+00 1.89972163e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FFT (Configuration in file "config-N-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6.854152553515583 2^p V(r_1,...,r_N) = 6.854152553515569 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 -8.01384154e-01 2.30792144e+00 -1.94491701e+00 | -8.01384154e-01 2.30792144e+00 -1.94491701e+00 1 2.42100553e+00 -8.66125122e-01 -1.28828193e+00 | 2.42100553e+00 -8.66125122e-01 -1.28828193e+00 2 6.34864826e-01 1.05908808e+00 4.66529908e+00 | 6.34864826e-01 1.05908808e+00 4.66529908e+00 3 -2.25448620e+00 -2.50088440e+00 -1.43210014e+00 | -2.25448620e+00 -2.50088440e+00 -1.43210014e+00 4 -8.01384154e-01 2.30792144e+00 -1.94491701e+00 | -8.01384154e-01 2.30792144e+00 -1.94491701e+00 5 2.42100553e+00 -8.66125122e-01 -1.28828193e+00 | 2.42100553e+00 -8.66125122e-01 -1.28828193e+00 6 6.34864826e-01 1.05908808e+00 4.66529908e+00 | 6.34864826e-01 1.05908808e+00 4.66529908e+00 7 -2.25448620e+00 -2.50088440e+00 -1.43210014e+00 | -2.25448620e+00 -2.50088440e+00 -1.43210014e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTT (Configuration in file "config-O-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)) = -7.167988094174115 2^p V(r_1,...,r_N) = -7.167988094160695 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 1.85906155e-02 7.49807323e-01 -1.21540814e+00 | 1.85906155e-02 7.49807323e-01 -1.21540814e+00 1 -1.30707978e+00 1.74997492e+00 2.10656812e+00 | -1.30707978e+00 1.74997492e+00 2.10656812e+00 2 -8.68734404e-01 -1.23155678e+00 -3.80719206e-01 | -8.68734404e-01 -1.23155678e+00 -3.80719206e-01 3 2.15722357e+00 -1.26822546e+00 -5.10440771e-01 | 2.15722357e+00 -1.26822546e+00 -5.10440771e-01 4 1.85906155e-02 7.49807323e-01 -1.21540814e+00 | 1.85906155e-02 7.49807323e-01 -1.21540814e+00 5 -1.30707978e+00 1.74997492e+00 2.10656812e+00 | -1.30707978e+00 1.74997492e+00 2.10656812e+00 6 -8.68734404e-01 -1.23155678e+00 -3.80719206e-01 | -8.68734404e-01 -1.23155678e+00 -3.80719206e-01 7 2.15722357e+00 -1.26822546e+00 -5.10440771e-01 | 2.15722357e+00 -1.26822546e+00 -5.10440771e-01 8 1.85906155e-02 7.49807323e-01 -1.21540814e+00 | 1.85906155e-02 7.49807323e-01 -1.21540814e+00 9 -1.30707978e+00 1.74997492e+00 2.10656812e+00 | -1.30707978e+00 1.74997492e+00 2.10656812e+00 10 -8.68734404e-01 -1.23155678e+00 -3.80719206e-01 | -8.68734404e-01 -1.23155678e+00 -3.80719206e-01 11 2.15722357e+00 -1.26822546e+00 -5.10440771e-01 | 2.15722357e+00 -1.26822546e+00 -5.10440771e-01 12 1.85906155e-02 7.49807323e-01 -1.21540814e+00 | 1.85906155e-02 7.49807323e-01 -1.21540814e+00 13 -1.30707978e+00 1.74997492e+00 2.10656812e+00 | -1.30707978e+00 1.74997492e+00 2.10656812e+00 14 -8.68734404e-01 -1.23155678e+00 -3.80719206e-01 | -8.68734404e-01 -1.23155678e+00 -3.80719206e-01 15 2.15722357e+00 -1.26822546e+00 -5.10440771e-01 | 2.15722357e+00 -1.26822546e+00 -5.10440771e-01 16 1.85906155e-02 7.49807323e-01 -1.21540814e+00 | 1.85906155e-02 7.49807323e-01 -1.21540814e+00 17 -1.30707978e+00 1.74997492e+00 2.10656812e+00 | -1.30707978e+00 1.74997492e+00 2.10656812e+00 18 -8.68734404e-01 -1.23155678e+00 -3.80719206e-01 | -8.68734404e-01 -1.23155678e+00 -3.80719206e-01 19 2.15722357e+00 -1.26822546e+00 -5.10440771e-01 | 2.15722357e+00 -1.26822546e+00 -5.10440771e-01 20 1.85906155e-02 7.49807323e-01 -1.21540814e+00 | 1.85906155e-02 7.49807323e-01 -1.21540814e+00 21 -1.30707978e+00 1.74997492e+00 2.10656812e+00 | -1.30707978e+00 1.74997492e+00 2.10656812e+00 22 -8.68734404e-01 -1.23155678e+00 -3.80719206e-01 | -8.68734404e-01 -1.23155678e+00 -3.80719206e-01 23 2.15722357e+00 -1.26822546e+00 -5.10440771e-01 | 2.15722357e+00 -1.26822546e+00 -5.10440771e-01 24 1.85906155e-02 7.49807323e-01 -1.21540814e+00 | 1.85906155e-02 7.49807323e-01 -1.21540814e+00 25 -1.30707978e+00 1.74997492e+00 2.10656812e+00 | -1.30707978e+00 1.74997492e+00 2.10656812e+00 26 -8.68734404e-01 -1.23155678e+00 -3.80719206e-01 | -8.68734404e-01 -1.23155678e+00 -3.80719206e-01 27 2.15722357e+00 -1.26822546e+00 -5.10440771e-01 | 2.15722357e+00 -1.26822546e+00 -5.10440771e-01 28 1.85906155e-02 7.49807323e-01 -1.21540814e+00 | 1.85906155e-02 7.49807323e-01 -1.21540814e+00 29 -1.30707978e+00 1.74997492e+00 2.10656812e+00 | -1.30707978e+00 1.74997492e+00 2.10656812e+00 30 -8.68734404e-01 -1.23155678e+00 -3.80719206e-01 | -8.68734404e-01 -1.23155678e+00 -3.80719206e-01 31 2.15722357e+00 -1.26822546e+00 -5.10440771e-01 | 2.15722357e+00 -1.26822546e+00 -5.10440771e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTF (Configuration in file "config-O-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)) = -7.860200744057637 2^p V(r_1,...,r_N) = -7.86020074405745 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 -3.83938625e+00 -4.07004410e-01 7.44120918e-01 | -3.83938625e+00 -4.07004410e-01 7.44120918e-01 1 2.58934119e+00 -7.70839259e-02 4.22874742e-01 | 2.58934119e+00 -7.70839259e-02 4.22874742e-01 2 -2.15749961e+00 1.78300438e+00 -6.27705319e-01 | -2.15749961e+00 1.78300438e+00 -6.27705319e-01 3 3.40754467e+00 -1.29891605e+00 -5.39290341e-01 | 3.40754467e+00 -1.29891605e+00 -5.39290341e-01 4 -3.83938625e+00 -4.07004410e-01 7.44120918e-01 | -3.83938625e+00 -4.07004410e-01 7.44120918e-01 5 2.58934119e+00 -7.70839259e-02 4.22874742e-01 | 2.58934119e+00 -7.70839259e-02 4.22874742e-01 6 -2.15749961e+00 1.78300438e+00 -6.27705319e-01 | -2.15749961e+00 1.78300438e+00 -6.27705319e-01 7 3.40754467e+00 -1.29891605e+00 -5.39290341e-01 | 3.40754467e+00 -1.29891605e+00 -5.39290341e-01 8 -3.83938625e+00 -4.07004410e-01 7.44120918e-01 | -3.83938625e+00 -4.07004410e-01 7.44120918e-01 9 2.58934119e+00 -7.70839259e-02 4.22874742e-01 | 2.58934119e+00 -7.70839259e-02 4.22874742e-01 10 -2.15749961e+00 1.78300438e+00 -6.27705319e-01 | -2.15749961e+00 1.78300438e+00 -6.27705319e-01 11 3.40754467e+00 -1.29891605e+00 -5.39290341e-01 | 3.40754467e+00 -1.29891605e+00 -5.39290341e-01 12 -3.83938625e+00 -4.07004410e-01 7.44120918e-01 | -3.83938625e+00 -4.07004410e-01 7.44120918e-01 13 2.58934119e+00 -7.70839259e-02 4.22874742e-01 | 2.58934119e+00 -7.70839259e-02 4.22874742e-01 14 -2.15749961e+00 1.78300438e+00 -6.27705319e-01 | -2.15749961e+00 1.78300438e+00 -6.27705319e-01 15 3.40754467e+00 -1.29891605e+00 -5.39290341e-01 | 3.40754467e+00 -1.29891605e+00 -5.39290341e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFT (Configuration in file "config-O-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)) = -5.936215292864467 2^p V(r_1,...,r_N) = -5.936215292864508 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 -1.44554883e+00 1.85179917e+00 -1.33675314e+00 | -1.44554883e+00 1.85179917e+00 -1.33675314e+00 1 1.22005348e+00 -1.16173334e+00 1.03751031e+00 | 1.22005348e+00 -1.16173334e+00 1.03751031e+00 2 -4.34379567e-01 2.38398776e-01 1.55005943e-01 | -4.34379567e-01 2.38398776e-01 1.55005943e-01 3 6.59874914e-01 -9.28464607e-01 1.44236882e-01 | 6.59874914e-01 -9.28464607e-01 1.44236882e-01 4 -1.44554883e+00 1.85179917e+00 -1.33675314e+00 | -1.44554883e+00 1.85179917e+00 -1.33675314e+00 5 1.22005348e+00 -1.16173334e+00 1.03751031e+00 | 1.22005348e+00 -1.16173334e+00 1.03751031e+00 6 -4.34379567e-01 2.38398776e-01 1.55005943e-01 | -4.34379567e-01 2.38398776e-01 1.55005943e-01 7 6.59874914e-01 -9.28464607e-01 1.44236882e-01 | 6.59874914e-01 -9.28464607e-01 1.44236882e-01 8 -1.44554883e+00 1.85179917e+00 -1.33675314e+00 | -1.44554883e+00 1.85179917e+00 -1.33675314e+00 9 1.22005348e+00 -1.16173334e+00 1.03751031e+00 | 1.22005348e+00 -1.16173334e+00 1.03751031e+00 10 -4.34379567e-01 2.38398776e-01 1.55005943e-01 | -4.34379567e-01 2.38398776e-01 1.55005943e-01 11 6.59874914e-01 -9.28464607e-01 1.44236882e-01 | 6.59874914e-01 -9.28464607e-01 1.44236882e-01 12 -1.44554883e+00 1.85179917e+00 -1.33675314e+00 | -1.44554883e+00 1.85179917e+00 -1.33675314e+00 13 1.22005348e+00 -1.16173334e+00 1.03751031e+00 | 1.22005348e+00 -1.16173334e+00 1.03751031e+00 14 -4.34379567e-01 2.38398776e-01 1.55005943e-01 | -4.34379567e-01 2.38398776e-01 1.55005943e-01 15 6.59874914e-01 -9.28464607e-01 1.44236882e-01 | 6.59874914e-01 -9.28464607e-01 1.44236882e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFF (Configuration in file "config-O-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)) = -8.126809542760945 2^p V(r_1,...,r_N) = -8.126809542760993 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 4.26827166e-02 -2.79413982e+00 -8.20058196e-01 | 4.26827166e-02 -2.79413982e+00 -8.20058196e-01 1 2.76674617e+00 1.42691400e+00 2.68932726e+00 | 2.76674617e+00 1.42691400e+00 2.68932726e+00 2 -1.15717933e+00 -5.43977769e-01 -2.79440508e-01 | -1.15717933e+00 -5.43977769e-01 -2.79440508e-01 3 -1.65224957e+00 1.91120359e+00 -1.58982855e+00 | -1.65224957e+00 1.91120359e+00 -1.58982855e+00 4 4.26827166e-02 -2.79413982e+00 -8.20058196e-01 | 4.26827166e-02 -2.79413982e+00 -8.20058196e-01 5 2.76674617e+00 1.42691400e+00 2.68932726e+00 | 2.76674617e+00 1.42691400e+00 2.68932726e+00 6 -1.15717933e+00 -5.43977769e-01 -2.79440508e-01 | -1.15717933e+00 -5.43977769e-01 -2.79440508e-01 7 -1.65224957e+00 1.91120359e+00 -1.58982855e+00 | -1.65224957e+00 1.91120359e+00 -1.58982855e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTT (Configuration in file "config-O-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)) = -8.438687289986865 2^p V(r_1,...,r_N) = -8.438687289986827 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 -3.78036344e+00 -5.88343818e-01 1.28031932e+00 | -3.78036344e+00 -5.88343818e-01 1.28031932e+00 1 4.89476571e+00 4.30328575e-01 -4.12545373e-01 | 4.89476571e+00 4.30328575e-01 -4.12545373e-01 2 1.01203516e+00 -2.22161333e+00 1.91239656e+00 | 1.01203516e+00 -2.22161333e+00 1.91239656e+00 3 -2.12643744e+00 2.37962858e+00 -2.78017051e+00 | -2.12643744e+00 2.37962858e+00 -2.78017051e+00 4 -3.78036344e+00 -5.88343818e-01 1.28031932e+00 | -3.78036344e+00 -5.88343818e-01 1.28031932e+00 5 4.89476571e+00 4.30328575e-01 -4.12545373e-01 | 4.89476571e+00 4.30328575e-01 -4.12545373e-01 6 1.01203516e+00 -2.22161333e+00 1.91239656e+00 | 1.01203516e+00 -2.22161333e+00 1.91239656e+00 7 -2.12643744e+00 2.37962858e+00 -2.78017051e+00 | -2.12643744e+00 2.37962858e+00 -2.78017051e+00 8 -3.78036344e+00 -5.88343818e-01 1.28031932e+00 | -3.78036344e+00 -5.88343818e-01 1.28031932e+00 9 4.89476571e+00 4.30328575e-01 -4.12545373e-01 | 4.89476571e+00 4.30328575e-01 -4.12545373e-01 10 1.01203516e+00 -2.22161333e+00 1.91239656e+00 | 1.01203516e+00 -2.22161333e+00 1.91239656e+00 11 -2.12643744e+00 2.37962858e+00 -2.78017051e+00 | -2.12643744e+00 2.37962858e+00 -2.78017051e+00 12 -3.78036344e+00 -5.88343818e-01 1.28031932e+00 | -3.78036344e+00 -5.88343818e-01 1.28031932e+00 13 4.89476571e+00 4.30328575e-01 -4.12545373e-01 | 4.89476571e+00 4.30328575e-01 -4.12545373e-01 14 1.01203516e+00 -2.22161333e+00 1.91239656e+00 | 1.01203516e+00 -2.22161333e+00 1.91239656e+00 15 -2.12643744e+00 2.37962858e+00 -2.78017051e+00 | -2.12643744e+00 2.37962858e+00 -2.78017051e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTF (Configuration in file "config-O-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)) = -3.4812142735168323 2^p V(r_1,...,r_N) = -3.481214273516823 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 -7.34716659e+00 1.42182486e-01 -2.61735354e-01 | -7.34716659e+00 1.42182486e-01 -2.61735354e-01 1 7.18912590e+00 -3.72509420e+00 -4.43234344e+00 | 7.18912590e+00 -3.72509420e+00 -4.43234344e+00 2 8.44314523e+00 5.80564816e+00 2.75986419e+00 | 8.44314523e+00 5.80564816e+00 2.75986419e+00 3 -8.28510454e+00 -2.22273645e+00 1.93421460e+00 | -8.28510454e+00 -2.22273645e+00 1.93421460e+00 4 -7.34716659e+00 1.42182486e-01 -2.61735354e-01 | -7.34716659e+00 1.42182486e-01 -2.61735354e-01 5 7.18912590e+00 -3.72509420e+00 -4.43234344e+00 | 7.18912590e+00 -3.72509420e+00 -4.43234344e+00 6 8.44314523e+00 5.80564816e+00 2.75986419e+00 | 8.44314523e+00 5.80564816e+00 2.75986419e+00 7 -8.28510454e+00 -2.22273645e+00 1.93421460e+00 | -8.28510454e+00 -2.22273645e+00 1.93421460e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FFT (Configuration in file "config-O-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)) = -5.0043820215472605 2^p V(r_1,...,r_N) = -5.004382021547291 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 1.71875752e+00 -3.47850428e-01 6.71992879e-01 | 1.71875752e+00 -3.47850428e-01 6.71992879e-01 1 -1.82957087e+00 6.50793387e-01 -2.12022830e+00 | -1.82957087e+00 6.50793387e-01 -2.12022830e+00 2 1.34178766e+00 -3.22579498e+00 9.44306560e-01 | 1.34178766e+00 -3.22579498e+00 9.44306560e-01 3 -1.23097431e+00 2.92285203e+00 5.03928858e-01 | -1.23097431e+00 2.92285203e+00 5.03928858e-01 4 1.71875752e+00 -3.47850428e-01 6.71992879e-01 | 1.71875752e+00 -3.47850428e-01 6.71992879e-01 5 -1.82957087e+00 6.50793387e-01 -2.12022830e+00 | -1.82957087e+00 6.50793387e-01 -2.12022830e+00 6 1.34178766e+00 -3.22579498e+00 9.44306560e-01 | 1.34178766e+00 -3.22579498e+00 9.44306560e-01 7 -1.23097431e+00 2.92285203e+00 5.03928858e-01 | -1.23097431e+00 2.92285203e+00 5.03928858e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H N O, PBC = TTT (Configuration in file "config-CHNO-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)) = -29.845079769173136 2^p V(r_1,...,r_N) = -28.8430951690222 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 -2.17002774e+00 2.05496387e+00 1.12249346e+00 | -1.75517051e+00 2.19775103e+00 8.77219491e-01 ERR 1 -3.46839879e+00 -2.76292950e+00 4.59226531e+00 | -3.36634691e+00 -2.86831304e+00 4.56432080e+00 ERR 2 3.23637093e-01 3.15231318e-01 -8.96601197e+00 | -1.93412916e-01 2.86063059e-01 -8.69836342e+00 ERR 3 5.31478944e+00 3.92734305e-01 3.25125320e+00 | 5.31493034e+00 3.84498950e-01 3.25682313e+00 ERR 4 -2.17002774e+00 2.05496387e+00 1.12249346e+00 | -1.75517051e+00 2.19775103e+00 8.77219491e-01 ERR 5 -3.46839879e+00 -2.76292950e+00 4.59226531e+00 | -3.36634691e+00 -2.86831304e+00 4.56432080e+00 ERR 6 3.23637093e-01 3.15231318e-01 -8.96601197e+00 | -1.93412916e-01 2.86063059e-01 -8.69836342e+00 ERR 7 5.31478944e+00 3.92734305e-01 3.25125320e+00 | 5.31493034e+00 3.84498950e-01 3.25682313e+00 ERR 8 -2.17002774e+00 2.05496387e+00 1.12249346e+00 | -1.75517051e+00 2.19775103e+00 8.77219491e-01 ERR 9 -3.46839879e+00 -2.76292950e+00 4.59226531e+00 | -3.36634691e+00 -2.86831304e+00 4.56432080e+00 ERR 10 3.23637093e-01 3.15231318e-01 -8.96601197e+00 | -1.93412916e-01 2.86063059e-01 -8.69836342e+00 ERR 11 5.31478944e+00 3.92734305e-01 3.25125320e+00 | 5.31493034e+00 3.84498950e-01 3.25682313e+00 ERR 12 -2.17002774e+00 2.05496387e+00 1.12249346e+00 | -1.75517051e+00 2.19775103e+00 8.77219491e-01 ERR 13 -3.46839879e+00 -2.76292950e+00 4.59226531e+00 | -3.36634691e+00 -2.86831304e+00 4.56432080e+00 ERR 14 3.23637093e-01 3.15231318e-01 -8.96601197e+00 | -1.93412916e-01 2.86063059e-01 -8.69836342e+00 ERR 15 5.31478944e+00 3.92734305e-01 3.25125320e+00 | 5.31493034e+00 3.84498950e-01 3.25682313e+00 ERR 16 -2.17002774e+00 2.05496387e+00 1.12249346e+00 | -1.75517051e+00 2.19775103e+00 8.77219491e-01 ERR 17 -3.46839879e+00 -2.76292950e+00 4.59226531e+00 | -3.36634691e+00 -2.86831304e+00 4.56432080e+00 ERR 18 3.23637093e-01 3.15231318e-01 -8.96601197e+00 | -1.93412916e-01 2.86063059e-01 -8.69836342e+00 ERR 19 5.31478944e+00 3.92734305e-01 3.25125320e+00 | 5.31493034e+00 3.84498950e-01 3.25682313e+00 ERR 20 -2.17002774e+00 2.05496387e+00 1.12249346e+00 | -1.75517051e+00 2.19775103e+00 8.77219491e-01 ERR 21 -3.46839879e+00 -2.76292950e+00 4.59226531e+00 | -3.36634691e+00 -2.86831304e+00 4.56432080e+00 ERR 22 3.23637093e-01 3.15231318e-01 -8.96601197e+00 | -1.93412916e-01 2.86063059e-01 -8.69836342e+00 ERR 23 5.31478944e+00 3.92734305e-01 3.25125320e+00 | 5.31493034e+00 3.84498950e-01 3.25682313e+00 ERR 24 -2.17002774e+00 2.05496387e+00 1.12249346e+00 | -1.75517051e+00 2.19775103e+00 8.77219491e-01 ERR 25 -3.46839879e+00 -2.76292950e+00 4.59226531e+00 | -3.36634691e+00 -2.86831304e+00 4.56432080e+00 ERR 26 3.23637093e-01 3.15231318e-01 -8.96601197e+00 | -1.93412916e-01 2.86063059e-01 -8.69836342e+00 ERR 27 5.31478944e+00 3.92734305e-01 3.25125320e+00 | 5.31493034e+00 3.84498950e-01 3.25682313e+00 ERR 28 -2.17002774e+00 2.05496387e+00 1.12249346e+00 | -1.75517051e+00 2.19775103e+00 8.77219491e-01 ERR 29 -3.46839879e+00 -2.76292950e+00 4.59226531e+00 | -3.36634691e+00 -2.86831304e+00 4.56432080e+00 ERR 30 3.23637093e-01 3.15231318e-01 -8.96601197e+00 | -1.93412916e-01 2.86063059e-01 -8.69836342e+00 ERR 31 5.31478944e+00 3.92734305e-01 3.25125320e+00 | 5.31493034e+00 3.84498950e-01 3.25682313e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H N O, PBC = TTF (Configuration in file "config-CHNO-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)) = -22.377630637217543 2^p V(r_1,...,r_N) = -22.155608361525754 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 4.59913986e+00 -5.89318763e-01 -3.46810096e+00 | 4.61493312e+00 -5.71591247e-01 -3.69860115e+00 ERR 1 -5.26517873e+00 3.99102830e+00 3.88656486e+00 | -5.24092757e+00 4.05003178e+00 3.94242866e+00 ERR 2 -9.52508382e-01 -2.68373662e+00 -2.37455842e+00 | -9.91365182e-01 -2.76498538e+00 -2.19703498e+00 ERR 3 1.61854726e+00 -7.17972912e-01 1.95609453e+00 | 1.61735964e+00 -7.13455152e-01 1.95320747e+00 ERR 4 4.59913986e+00 -5.89318763e-01 -3.46810096e+00 | 4.61493312e+00 -5.71591247e-01 -3.69860115e+00 ERR 5 -5.26517873e+00 3.99102830e+00 3.88656486e+00 | -5.24092757e+00 4.05003178e+00 3.94242866e+00 ERR 6 -9.52508382e-01 -2.68373662e+00 -2.37455842e+00 | -9.91365182e-01 -2.76498538e+00 -2.19703498e+00 ERR 7 1.61854726e+00 -7.17972912e-01 1.95609453e+00 | 1.61735964e+00 -7.13455152e-01 1.95320747e+00 ERR 8 4.59913986e+00 -5.89318763e-01 -3.46810096e+00 | 4.61493312e+00 -5.71591247e-01 -3.69860115e+00 ERR 9 -5.26517873e+00 3.99102830e+00 3.88656486e+00 | -5.24092757e+00 4.05003178e+00 3.94242866e+00 ERR 10 -9.52508382e-01 -2.68373662e+00 -2.37455842e+00 | -9.91365182e-01 -2.76498538e+00 -2.19703498e+00 ERR 11 1.61854726e+00 -7.17972912e-01 1.95609453e+00 | 1.61735964e+00 -7.13455152e-01 1.95320747e+00 ERR 12 4.59913986e+00 -5.89318763e-01 -3.46810096e+00 | 4.61493312e+00 -5.71591247e-01 -3.69860115e+00 ERR 13 -5.26517873e+00 3.99102830e+00 3.88656486e+00 | -5.24092757e+00 4.05003178e+00 3.94242866e+00 ERR 14 -9.52508382e-01 -2.68373662e+00 -2.37455842e+00 | -9.91365182e-01 -2.76498538e+00 -2.19703498e+00 ERR 15 1.61854726e+00 -7.17972912e-01 1.95609453e+00 | 1.61735964e+00 -7.13455152e-01 1.95320747e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H N O, PBC = TFT (Configuration in file "config-CHNO-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)) = -21.043037585341587 2^p V(r_1,...,r_N) = -20.915960477736164 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 1.85606419e-01 -5.29207812e-01 -9.91936496e-01 | 1.93920502e-01 -7.04281120e-01 -9.39999042e-01 ERR 1 -3.40771046e+00 5.46753881e-01 -1.08815820e+00 | -3.37337948e+00 6.62126644e-01 -1.09531384e+00 ERR 2 -3.73388887e+00 2.55022304e+00 1.02292167e+00 | -3.77286086e+00 2.55615104e+00 1.03437881e+00 ERR 3 6.95599291e+00 -2.56776911e+00 1.05717303e+00 | 6.95231983e+00 -2.51399657e+00 1.00093407e+00 ERR 4 1.85606419e-01 -5.29207812e-01 -9.91936496e-01 | 1.93920502e-01 -7.04281120e-01 -9.39999042e-01 ERR 5 -3.40771046e+00 5.46753881e-01 -1.08815820e+00 | -3.37337948e+00 6.62126644e-01 -1.09531384e+00 ERR 6 -3.73388887e+00 2.55022304e+00 1.02292167e+00 | -3.77286086e+00 2.55615104e+00 1.03437881e+00 ERR 7 6.95599291e+00 -2.56776911e+00 1.05717303e+00 | 6.95231983e+00 -2.51399657e+00 1.00093407e+00 ERR 8 1.85606419e-01 -5.29207812e-01 -9.91936496e-01 | 1.93920502e-01 -7.04281120e-01 -9.39999042e-01 ERR 9 -3.40771046e+00 5.46753881e-01 -1.08815820e+00 | -3.37337948e+00 6.62126644e-01 -1.09531384e+00 ERR 10 -3.73388887e+00 2.55022304e+00 1.02292167e+00 | -3.77286086e+00 2.55615104e+00 1.03437881e+00 ERR 11 6.95599291e+00 -2.56776911e+00 1.05717303e+00 | 6.95231983e+00 -2.51399657e+00 1.00093407e+00 ERR 12 1.85606419e-01 -5.29207812e-01 -9.91936496e-01 | 1.93920502e-01 -7.04281120e-01 -9.39999042e-01 ERR 13 -3.40771046e+00 5.46753881e-01 -1.08815820e+00 | -3.37337948e+00 6.62126644e-01 -1.09531384e+00 ERR 14 -3.73388887e+00 2.55022304e+00 1.02292167e+00 | -3.77286086e+00 2.55615104e+00 1.03437881e+00 ERR 15 6.95599291e+00 -2.56776911e+00 1.05717303e+00 | 6.95231983e+00 -2.51399657e+00 1.00093407e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H N O, PBC = TFF (Configuration in file "config-CHNO-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)) = -9.214512795287607 2^p V(r_1,...,r_N) = -9.11621743705076 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 -2.38043744e+00 2.35930828e+00 -9.80663815e-01 | -2.29817039e+00 2.18075037e+00 -9.64524984e-01 ERR 1 3.25340618e+00 -4.11649134e+00 3.70187021e+00 | 3.17571812e+00 -3.93813756e+00 3.69201818e+00 ERR 2 -4.93136030e-01 3.68130586e+00 -1.97342728e+00 | -4.97729292e-01 3.68200362e+00 -1.97920686e+00 ERR 3 -3.79832715e-01 -1.92412280e+00 -7.47779122e-01 | -3.79818435e-01 -1.92461644e+00 -7.48286343e-01 ERR 4 -2.38043744e+00 2.35930828e+00 -9.80663815e-01 | -2.29817039e+00 2.18075037e+00 -9.64524984e-01 ERR 5 3.25340618e+00 -4.11649134e+00 3.70187021e+00 | 3.17571812e+00 -3.93813756e+00 3.69201818e+00 ERR 6 -4.93136030e-01 3.68130586e+00 -1.97342728e+00 | -4.97729292e-01 3.68200362e+00 -1.97920686e+00 ERR 7 -3.79832715e-01 -1.92412280e+00 -7.47779122e-01 | -3.79818435e-01 -1.92461644e+00 -7.48286343e-01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H N O, PBC = FTT (Configuration in file "config-CHNO-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)) = -18.651359034398403 2^p V(r_1,...,r_N) = -18.29743138218407 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 -1.36373565e+00 4.03225815e+00 2.93987000e+00 | -1.43637247e+00 3.98534084e+00 2.94272541e+00 ERR 1 1.76782935e+00 -1.62975330e+00 2.62885172e+00 | 1.84372069e+00 -1.53369351e+00 2.25923264e+00 ERR 2 3.02997190e-01 -5.50406398e-01 -3.88533102e+00 | 2.53442614e-01 -6.00589184e-01 -3.55992286e+00 ERR 3 -7.07090891e-01 -1.85209846e+00 -1.68339070e+00 | -6.60790832e-01 -1.85105814e+00 -1.64203520e+00 ERR 4 -1.36373565e+00 4.03225815e+00 2.93987000e+00 | -1.43637247e+00 3.98534084e+00 2.94272541e+00 ERR 5 1.76782935e+00 -1.62975330e+00 2.62885172e+00 | 1.84372069e+00 -1.53369351e+00 2.25923264e+00 ERR 6 3.02997190e-01 -5.50406398e-01 -3.88533102e+00 | 2.53442614e-01 -6.00589184e-01 -3.55992286e+00 ERR 7 -7.07090891e-01 -1.85209846e+00 -1.68339070e+00 | -6.60790832e-01 -1.85105814e+00 -1.64203520e+00 ERR 8 -1.36373565e+00 4.03225815e+00 2.93987000e+00 | -1.43637247e+00 3.98534084e+00 2.94272541e+00 ERR 9 1.76782935e+00 -1.62975330e+00 2.62885172e+00 | 1.84372069e+00 -1.53369351e+00 2.25923264e+00 ERR 10 3.02997190e-01 -5.50406398e-01 -3.88533102e+00 | 2.53442614e-01 -6.00589184e-01 -3.55992286e+00 ERR 11 -7.07090891e-01 -1.85209846e+00 -1.68339070e+00 | -6.60790832e-01 -1.85105814e+00 -1.64203520e+00 ERR 12 -1.36373565e+00 4.03225815e+00 2.93987000e+00 | -1.43637247e+00 3.98534084e+00 2.94272541e+00 ERR 13 1.76782935e+00 -1.62975330e+00 2.62885172e+00 | 1.84372069e+00 -1.53369351e+00 2.25923264e+00 ERR 14 3.02997190e-01 -5.50406398e-01 -3.88533102e+00 | 2.53442614e-01 -6.00589184e-01 -3.55992286e+00 ERR 15 -7.07090891e-01 -1.85209846e+00 -1.68339070e+00 | -6.60790832e-01 -1.85105814e+00 -1.64203520e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H N O, PBC = FTF (Configuration in file "config-CHNO-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)) = -11.841323033907585 2^p V(r_1,...,r_N) = -11.785531544068052 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 3.71440750e+00 7.81453521e-01 9.89889842e-01 | 3.71462545e+00 7.66740311e-01 9.75460879e-01 ERR 1 -5.84613482e-01 1.70765380e+00 -1.01857150e+00 | -6.06202343e-01 1.70528409e+00 -9.97021082e-01 ERR 2 -3.27053754e+00 -6.06675581e+00 -3.27002494e+00 | -3.14943398e+00 -5.99757854e+00 -3.26088834e+00 ERR 3 1.40743529e-01 3.57764848e+00 3.29870660e+00 | 4.10108738e-02 3.52555415e+00 3.28244855e+00 ERR 4 3.71440750e+00 7.81453521e-01 9.89889842e-01 | 3.71462545e+00 7.66740311e-01 9.75460879e-01 ERR 5 -5.84613482e-01 1.70765380e+00 -1.01857150e+00 | -6.06202343e-01 1.70528409e+00 -9.97021082e-01 ERR 6 -3.27053754e+00 -6.06675581e+00 -3.27002494e+00 | -3.14943398e+00 -5.99757854e+00 -3.26088834e+00 ERR 7 1.40743529e-01 3.57764848e+00 3.29870660e+00 | 4.10108738e-02 3.52555415e+00 3.28244855e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H N O, PBC = FFT (Configuration in file "config-CHNO-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)) = -11.674047195384807 2^p V(r_1,...,r_N) = -11.663057456577697 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 3.86391022e+00 3.26488629e+00 -2.25671293e-01 | 3.83339386e+00 3.26264037e+00 -2.14460474e-01 ERR 1 -6.44254468e+00 -2.92567275e+00 -5.68133823e+00 | -6.43286670e+00 -2.91695035e+00 -5.68012565e+00 ERR 2 -1.40037535e-01 1.50753587e-01 1.52855931e+00 | -1.19765945e-01 1.50537696e-01 1.51058514e+00 ERR 3 2.71867200e+00 -4.89967121e-01 4.37845021e+00 | 2.71923878e+00 -4.96227717e-01 4.38400098e+00 ERR 4 3.86391022e+00 3.26488629e+00 -2.25671293e-01 | 3.83339386e+00 3.26264037e+00 -2.14460474e-01 ERR 5 -6.44254468e+00 -2.92567275e+00 -5.68133823e+00 | -6.43286670e+00 -2.91695035e+00 -5.68012565e+00 ERR 6 -1.40037535e-01 1.50753587e-01 1.52855931e+00 | -1.19765945e-01 1.50537696e-01 1.51058514e+00 ERR 7 2.71867200e+00 -4.89967121e-01 4.37845021e+00 | 2.71923878e+00 -4.96227717e-01 4.38400098e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than 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: F Comment: Periodic boundary conditions were NOT supported correctly for at least one configuration that the model was able to compute. This is an error in the implementation of the model.