!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_000 Supported species : B H N O random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TTT (Configuration in file "config-B-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)) = 55.54842132958979 2^p V(r_1,...,r_N) = 55.54842132959023 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 1.37351731e+00 -1.30577537e+00 -6.46989918e-01 | 1.37351731e+00 -1.30577537e+00 -6.46989918e-01 1 -2.69827500e+00 1.19967924e-01 5.37587745e-01 | -2.69827500e+00 1.19967924e-01 5.37587745e-01 2 -6.66867345e-01 1.41813957e+00 -8.80778969e-01 | -6.66867345e-01 1.41813957e+00 -8.80778969e-01 3 1.99162503e+00 -2.32332130e-01 9.90181142e-01 | 1.99162503e+00 -2.32332130e-01 9.90181142e-01 4 1.37351731e+00 -1.30577537e+00 -6.46989918e-01 | 1.37351731e+00 -1.30577537e+00 -6.46989918e-01 5 -2.69827500e+00 1.19967924e-01 5.37587745e-01 | -2.69827500e+00 1.19967924e-01 5.37587745e-01 6 -6.66867345e-01 1.41813957e+00 -8.80778969e-01 | -6.66867345e-01 1.41813957e+00 -8.80778969e-01 7 1.99162503e+00 -2.32332130e-01 9.90181142e-01 | 1.99162503e+00 -2.32332130e-01 9.90181142e-01 8 1.37351731e+00 -1.30577537e+00 -6.46989918e-01 | 1.37351731e+00 -1.30577537e+00 -6.46989918e-01 9 -2.69827500e+00 1.19967924e-01 5.37587745e-01 | -2.69827500e+00 1.19967924e-01 5.37587745e-01 10 -6.66867345e-01 1.41813957e+00 -8.80778969e-01 | -6.66867345e-01 1.41813957e+00 -8.80778969e-01 11 1.99162503e+00 -2.32332130e-01 9.90181142e-01 | 1.99162503e+00 -2.32332130e-01 9.90181142e-01 12 1.37351731e+00 -1.30577537e+00 -6.46989918e-01 | 1.37351731e+00 -1.30577537e+00 -6.46989918e-01 13 -2.69827500e+00 1.19967924e-01 5.37587745e-01 | -2.69827500e+00 1.19967924e-01 5.37587745e-01 14 -6.66867345e-01 1.41813957e+00 -8.80778969e-01 | -6.66867345e-01 1.41813957e+00 -8.80778969e-01 15 1.99162503e+00 -2.32332130e-01 9.90181142e-01 | 1.99162503e+00 -2.32332130e-01 9.90181142e-01 16 1.37351731e+00 -1.30577537e+00 -6.46989918e-01 | 1.37351731e+00 -1.30577537e+00 -6.46989918e-01 17 -2.69827500e+00 1.19967924e-01 5.37587745e-01 | -2.69827500e+00 1.19967924e-01 5.37587745e-01 18 -6.66867345e-01 1.41813957e+00 -8.80778969e-01 | -6.66867345e-01 1.41813957e+00 -8.80778969e-01 19 1.99162503e+00 -2.32332130e-01 9.90181142e-01 | 1.99162503e+00 -2.32332130e-01 9.90181142e-01 20 1.37351731e+00 -1.30577537e+00 -6.46989918e-01 | 1.37351731e+00 -1.30577537e+00 -6.46989918e-01 21 -2.69827500e+00 1.19967924e-01 5.37587745e-01 | -2.69827500e+00 1.19967924e-01 5.37587745e-01 22 -6.66867345e-01 1.41813957e+00 -8.80778969e-01 | -6.66867345e-01 1.41813957e+00 -8.80778969e-01 23 1.99162503e+00 -2.32332130e-01 9.90181142e-01 | 1.99162503e+00 -2.32332130e-01 9.90181142e-01 24 1.37351731e+00 -1.30577537e+00 -6.46989918e-01 | 1.37351731e+00 -1.30577537e+00 -6.46989918e-01 25 -2.69827500e+00 1.19967924e-01 5.37587745e-01 | -2.69827500e+00 1.19967924e-01 5.37587745e-01 26 -6.66867345e-01 1.41813957e+00 -8.80778969e-01 | -6.66867345e-01 1.41813957e+00 -8.80778969e-01 27 1.99162503e+00 -2.32332130e-01 9.90181142e-01 | 1.99162503e+00 -2.32332130e-01 9.90181142e-01 28 1.37351731e+00 -1.30577537e+00 -6.46989918e-01 | 1.37351731e+00 -1.30577537e+00 -6.46989918e-01 29 -2.69827500e+00 1.19967924e-01 5.37587745e-01 | -2.69827500e+00 1.19967924e-01 5.37587745e-01 30 -6.66867345e-01 1.41813957e+00 -8.80778969e-01 | -6.66867345e-01 1.41813957e+00 -8.80778969e-01 31 1.99162503e+00 -2.32332130e-01 9.90181142e-01 | 1.99162503e+00 -2.32332130e-01 9.90181142e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TTF (Configuration in file "config-B-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)) = -38.276152270480836 2^p V(r_1,...,r_N) = -38.2761522704815 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 -1.15603011e+01 4.71815973e+00 -1.26140257e+01 | -1.15603011e+01 4.71815973e+00 -1.26140257e+01 1 4.26535875e+00 -8.72737694e+00 -1.29527714e+01 | 4.26535875e+00 -8.72737694e+00 -1.29527714e+01 2 3.07690484e+00 -1.37826894e+01 1.14458448e+01 | 3.07690484e+00 -1.37826894e+01 1.14458448e+01 3 4.21803751e+00 1.77919066e+01 1.41209523e+01 | 4.21803751e+00 1.77919066e+01 1.41209523e+01 4 -1.15603011e+01 4.71815973e+00 -1.26140257e+01 | -1.15603011e+01 4.71815973e+00 -1.26140257e+01 5 4.26535875e+00 -8.72737694e+00 -1.29527714e+01 | 4.26535875e+00 -8.72737694e+00 -1.29527714e+01 6 3.07690484e+00 -1.37826894e+01 1.14458448e+01 | 3.07690484e+00 -1.37826894e+01 1.14458448e+01 7 4.21803751e+00 1.77919066e+01 1.41209523e+01 | 4.21803751e+00 1.77919066e+01 1.41209523e+01 8 -1.15603011e+01 4.71815973e+00 -1.26140257e+01 | -1.15603011e+01 4.71815973e+00 -1.26140257e+01 9 4.26535875e+00 -8.72737694e+00 -1.29527714e+01 | 4.26535875e+00 -8.72737694e+00 -1.29527714e+01 10 3.07690484e+00 -1.37826894e+01 1.14458448e+01 | 3.07690484e+00 -1.37826894e+01 1.14458448e+01 11 4.21803751e+00 1.77919066e+01 1.41209523e+01 | 4.21803751e+00 1.77919066e+01 1.41209523e+01 12 -1.15603011e+01 4.71815973e+00 -1.26140257e+01 | -1.15603011e+01 4.71815973e+00 -1.26140257e+01 13 4.26535875e+00 -8.72737694e+00 -1.29527714e+01 | 4.26535875e+00 -8.72737694e+00 -1.29527714e+01 14 3.07690484e+00 -1.37826894e+01 1.14458448e+01 | 3.07690484e+00 -1.37826894e+01 1.14458448e+01 15 4.21803751e+00 1.77919066e+01 1.41209523e+01 | 4.21803751e+00 1.77919066e+01 1.41209523e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TFT (Configuration in file "config-B-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)) = -20.156432668362374 2^p V(r_1,...,r_N) = -20.156432668361884 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 -5.53906918e-01 -6.53272943e+00 5.26065427e-01 | -5.53906918e-01 -6.53272943e+00 5.26065427e-01 1 -7.15724764e+00 9.38472630e+00 -4.17592618e+00 | -7.15724764e+00 9.38472630e+00 -4.17592618e+00 2 -3.77138529e+00 -6.42077876e+00 -2.20049705e+00 | -3.77138529e+00 -6.42077876e+00 -2.20049705e+00 3 1.14825398e+01 3.56878189e+00 5.85035781e+00 | 1.14825398e+01 3.56878189e+00 5.85035781e+00 4 -5.53906918e-01 -6.53272943e+00 5.26065427e-01 | -5.53906918e-01 -6.53272943e+00 5.26065427e-01 5 -7.15724764e+00 9.38472630e+00 -4.17592618e+00 | -7.15724764e+00 9.38472630e+00 -4.17592618e+00 6 -3.77138529e+00 -6.42077876e+00 -2.20049705e+00 | -3.77138529e+00 -6.42077876e+00 -2.20049705e+00 7 1.14825398e+01 3.56878189e+00 5.85035781e+00 | 1.14825398e+01 3.56878189e+00 5.85035781e+00 8 -5.53906918e-01 -6.53272943e+00 5.26065427e-01 | -5.53906918e-01 -6.53272943e+00 5.26065427e-01 9 -7.15724764e+00 9.38472630e+00 -4.17592618e+00 | -7.15724764e+00 9.38472630e+00 -4.17592618e+00 10 -3.77138529e+00 -6.42077876e+00 -2.20049705e+00 | -3.77138529e+00 -6.42077876e+00 -2.20049705e+00 11 1.14825398e+01 3.56878189e+00 5.85035781e+00 | 1.14825398e+01 3.56878189e+00 5.85035781e+00 12 -5.53906918e-01 -6.53272943e+00 5.26065427e-01 | -5.53906918e-01 -6.53272943e+00 5.26065427e-01 13 -7.15724764e+00 9.38472630e+00 -4.17592618e+00 | -7.15724764e+00 9.38472630e+00 -4.17592618e+00 14 -3.77138529e+00 -6.42077876e+00 -2.20049705e+00 | -3.77138529e+00 -6.42077876e+00 -2.20049705e+00 15 1.14825398e+01 3.56878189e+00 5.85035781e+00 | 1.14825398e+01 3.56878189e+00 5.85035781e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TFF (Configuration in file "config-B-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)) = -18.387644594832746 2^p V(r_1,...,r_N) = -18.387644594832842 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 2.06881363e+00 3.09885067e+00 5.65526064e-01 | 2.06881363e+00 3.09885067e+00 5.65526064e-01 1 -3.90556276e+00 -3.69506898e+00 3.29624459e+00 | -3.90556276e+00 -3.69506898e+00 3.29624459e+00 2 -3.64389964e-01 3.47561782e+00 -1.47754561e+00 | -3.64389964e-01 3.47561782e+00 -1.47754561e+00 3 2.20113909e+00 -2.87939951e+00 -2.38422504e+00 | 2.20113909e+00 -2.87939951e+00 -2.38422504e+00 4 2.06881363e+00 3.09885067e+00 5.65526064e-01 | 2.06881363e+00 3.09885067e+00 5.65526064e-01 5 -3.90556276e+00 -3.69506898e+00 3.29624459e+00 | -3.90556276e+00 -3.69506898e+00 3.29624459e+00 6 -3.64389964e-01 3.47561782e+00 -1.47754561e+00 | -3.64389964e-01 3.47561782e+00 -1.47754561e+00 7 2.20113909e+00 -2.87939951e+00 -2.38422504e+00 | 2.20113909e+00 -2.87939951e+00 -2.38422504e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = FTT (Configuration in file "config-B-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)) = -23.55164392417423 2^p V(r_1,...,r_N) = -23.551643924174318 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 -4.28639119e+00 -1.66974316e+00 9.05900827e-01 | -4.28639119e+00 -1.66974316e+00 9.05900827e-01 1 5.11463589e+00 -2.26431102e+00 3.91931697e+00 | 5.11463589e+00 -2.26431102e+00 3.91931697e+00 2 4.77494221e+00 5.68774520e-01 -5.62285637e+00 | 4.77494221e+00 5.68774520e-01 -5.62285637e+00 3 -5.60318691e+00 3.36527967e+00 7.97638582e-01 | -5.60318691e+00 3.36527967e+00 7.97638582e-01 4 -4.28639119e+00 -1.66974316e+00 9.05900827e-01 | -4.28639119e+00 -1.66974316e+00 9.05900827e-01 5 5.11463589e+00 -2.26431102e+00 3.91931697e+00 | 5.11463589e+00 -2.26431102e+00 3.91931697e+00 6 4.77494221e+00 5.68774520e-01 -5.62285637e+00 | 4.77494221e+00 5.68774520e-01 -5.62285637e+00 7 -5.60318691e+00 3.36527967e+00 7.97638582e-01 | -5.60318691e+00 3.36527967e+00 7.97638582e-01 8 -4.28639119e+00 -1.66974316e+00 9.05900827e-01 | -4.28639119e+00 -1.66974316e+00 9.05900827e-01 9 5.11463589e+00 -2.26431102e+00 3.91931697e+00 | 5.11463589e+00 -2.26431102e+00 3.91931697e+00 10 4.77494221e+00 5.68774520e-01 -5.62285637e+00 | 4.77494221e+00 5.68774520e-01 -5.62285637e+00 11 -5.60318691e+00 3.36527967e+00 7.97638582e-01 | -5.60318691e+00 3.36527967e+00 7.97638582e-01 12 -4.28639119e+00 -1.66974316e+00 9.05900827e-01 | -4.28639119e+00 -1.66974316e+00 9.05900827e-01 13 5.11463589e+00 -2.26431102e+00 3.91931697e+00 | 5.11463589e+00 -2.26431102e+00 3.91931697e+00 14 4.77494221e+00 5.68774520e-01 -5.62285637e+00 | 4.77494221e+00 5.68774520e-01 -5.62285637e+00 15 -5.60318691e+00 3.36527967e+00 7.97638582e-01 | -5.60318691e+00 3.36527967e+00 7.97638582e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = FTF (Configuration in file "config-B-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)) = -29.75505391441342 2^p V(r_1,...,r_N) = -29.755053914413455 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 -5.82211752e+00 -4.01474815e+00 -2.67869659e+00 | -5.82211752e+00 -4.01474815e+00 -2.67869659e+00 1 6.09798639e+00 3.47465506e+00 -9.04965449e+00 | 6.09798639e+00 3.47465506e+00 -9.04965449e+00 2 2.72689420e+00 -1.02154988e+01 5.99444918e+00 | 2.72689420e+00 -1.02154988e+01 5.99444918e+00 3 -3.00276306e+00 1.07555919e+01 5.73390190e+00 | -3.00276306e+00 1.07555919e+01 5.73390190e+00 4 -5.82211752e+00 -4.01474815e+00 -2.67869659e+00 | -5.82211752e+00 -4.01474815e+00 -2.67869659e+00 5 6.09798639e+00 3.47465506e+00 -9.04965449e+00 | 6.09798639e+00 3.47465506e+00 -9.04965449e+00 6 2.72689420e+00 -1.02154988e+01 5.99444918e+00 | 2.72689420e+00 -1.02154988e+01 5.99444918e+00 7 -3.00276306e+00 1.07555919e+01 5.73390190e+00 | -3.00276306e+00 1.07555919e+01 5.73390190e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = FFT (Configuration in file "config-B-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)) = -25.739338129747704 2^p V(r_1,...,r_N) = -25.73933812974788 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 8.37031779e+00 7.39519717e+00 2.60246304e+00 | 8.37031779e+00 7.39519717e+00 2.60246304e+00 1 -6.82291855e+00 -4.96230520e+00 -6.51104715e+00 | -6.82291855e+00 -4.96230520e+00 -6.51104715e+00 2 -8.68234233e+00 6.33314102e+00 2.72101603e+00 | -8.68234233e+00 6.33314102e+00 2.72101603e+00 3 7.13494309e+00 -8.76603299e+00 1.18756808e+00 | 7.13494309e+00 -8.76603299e+00 1.18756808e+00 4 8.37031779e+00 7.39519717e+00 2.60246304e+00 | 8.37031779e+00 7.39519717e+00 2.60246304e+00 5 -6.82291855e+00 -4.96230520e+00 -6.51104715e+00 | -6.82291855e+00 -4.96230520e+00 -6.51104715e+00 6 -8.68234233e+00 6.33314102e+00 2.72101603e+00 | -8.68234233e+00 6.33314102e+00 2.72101603e+00 7 7.13494309e+00 -8.76603299e+00 1.18756808e+00 | 7.13494309e+00 -8.76603299e+00 1.18756808e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -3.641536372307284 2^p V(r_1,...,r_N) = -3.6415363722900245 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 3.08047901e-01 1.07714617e+00 3.07265509e-01 | 3.08047901e-01 1.07714617e+00 3.07265509e-01 1 4.55667306e-01 -5.16666384e-01 5.34989464e-01 | 4.55667306e-01 -5.16666384e-01 5.34989464e-01 2 7.25359897e-01 -8.26302655e-01 6.18464735e-02 | 7.25359897e-01 -8.26302655e-01 6.18464735e-02 3 -1.48907510e+00 2.65822866e-01 -9.04101447e-01 | -1.48907510e+00 2.65822866e-01 -9.04101447e-01 4 3.08047901e-01 1.07714617e+00 3.07265509e-01 | 3.08047901e-01 1.07714617e+00 3.07265509e-01 5 4.55667306e-01 -5.16666384e-01 5.34989464e-01 | 4.55667306e-01 -5.16666384e-01 5.34989464e-01 6 7.25359897e-01 -8.26302655e-01 6.18464735e-02 | 7.25359897e-01 -8.26302655e-01 6.18464735e-02 7 -1.48907510e+00 2.65822866e-01 -9.04101447e-01 | -1.48907510e+00 2.65822866e-01 -9.04101447e-01 8 3.08047901e-01 1.07714617e+00 3.07265509e-01 | 3.08047901e-01 1.07714617e+00 3.07265509e-01 9 4.55667306e-01 -5.16666384e-01 5.34989464e-01 | 4.55667306e-01 -5.16666384e-01 5.34989464e-01 10 7.25359897e-01 -8.26302655e-01 6.18464735e-02 | 7.25359897e-01 -8.26302655e-01 6.18464735e-02 11 -1.48907510e+00 2.65822866e-01 -9.04101447e-01 | -1.48907510e+00 2.65822866e-01 -9.04101447e-01 12 3.08047901e-01 1.07714617e+00 3.07265509e-01 | 3.08047901e-01 1.07714617e+00 3.07265509e-01 13 4.55667306e-01 -5.16666384e-01 5.34989464e-01 | 4.55667306e-01 -5.16666384e-01 5.34989464e-01 14 7.25359897e-01 -8.26302655e-01 6.18464735e-02 | 7.25359897e-01 -8.26302655e-01 6.18464735e-02 15 -1.48907510e+00 2.65822866e-01 -9.04101447e-01 | -1.48907510e+00 2.65822866e-01 -9.04101447e-01 16 3.08047901e-01 1.07714617e+00 3.07265509e-01 | 3.08047901e-01 1.07714617e+00 3.07265509e-01 17 4.55667306e-01 -5.16666384e-01 5.34989464e-01 | 4.55667306e-01 -5.16666384e-01 5.34989464e-01 18 7.25359897e-01 -8.26302655e-01 6.18464735e-02 | 7.25359897e-01 -8.26302655e-01 6.18464735e-02 19 -1.48907510e+00 2.65822866e-01 -9.04101447e-01 | -1.48907510e+00 2.65822866e-01 -9.04101447e-01 20 3.08047901e-01 1.07714617e+00 3.07265509e-01 | 3.08047901e-01 1.07714617e+00 3.07265509e-01 21 4.55667306e-01 -5.16666384e-01 5.34989464e-01 | 4.55667306e-01 -5.16666384e-01 5.34989464e-01 22 7.25359897e-01 -8.26302655e-01 6.18464735e-02 | 7.25359897e-01 -8.26302655e-01 6.18464735e-02 23 -1.48907510e+00 2.65822866e-01 -9.04101447e-01 | -1.48907510e+00 2.65822866e-01 -9.04101447e-01 24 3.08047901e-01 1.07714617e+00 3.07265509e-01 | 3.08047901e-01 1.07714617e+00 3.07265509e-01 25 4.55667306e-01 -5.16666384e-01 5.34989464e-01 | 4.55667306e-01 -5.16666384e-01 5.34989464e-01 26 7.25359897e-01 -8.26302655e-01 6.18464735e-02 | 7.25359897e-01 -8.26302655e-01 6.18464735e-02 27 -1.48907510e+00 2.65822866e-01 -9.04101447e-01 | -1.48907510e+00 2.65822866e-01 -9.04101447e-01 28 3.08047901e-01 1.07714617e+00 3.07265509e-01 | 3.08047901e-01 1.07714617e+00 3.07265509e-01 29 4.55667306e-01 -5.16666384e-01 5.34989464e-01 | 4.55667306e-01 -5.16666384e-01 5.34989464e-01 30 7.25359897e-01 -8.26302655e-01 6.18464735e-02 | 7.25359897e-01 -8.26302655e-01 6.18464735e-02 31 -1.48907510e+00 2.65822866e-01 -9.04101447e-01 | -1.48907510e+00 2.65822866e-01 -9.04101447e-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)) = -6.788685451462089 2^p V(r_1,...,r_N) = -6.78868545146212 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 5.86633898e-02 -2.47976372e+00 1.75768304e+00 | 5.86633898e-02 -2.47976372e+00 1.75768304e+00 1 -7.05649204e-01 8.90153940e-01 2.45379299e-01 | -7.05649204e-01 8.90153940e-01 2.45379299e-01 2 1.90479158e+00 -2.16594063e+00 -3.99521958e-01 | 1.90479158e+00 -2.16594063e+00 -3.99521958e-01 3 -1.25780577e+00 3.75555041e+00 -1.60354038e+00 | -1.25780577e+00 3.75555041e+00 -1.60354038e+00 4 5.86633898e-02 -2.47976372e+00 1.75768304e+00 | 5.86633898e-02 -2.47976372e+00 1.75768304e+00 5 -7.05649204e-01 8.90153940e-01 2.45379299e-01 | -7.05649204e-01 8.90153940e-01 2.45379299e-01 6 1.90479158e+00 -2.16594063e+00 -3.99521958e-01 | 1.90479158e+00 -2.16594063e+00 -3.99521958e-01 7 -1.25780577e+00 3.75555041e+00 -1.60354038e+00 | -1.25780577e+00 3.75555041e+00 -1.60354038e+00 8 5.86633898e-02 -2.47976372e+00 1.75768304e+00 | 5.86633898e-02 -2.47976372e+00 1.75768304e+00 9 -7.05649204e-01 8.90153940e-01 2.45379299e-01 | -7.05649204e-01 8.90153940e-01 2.45379299e-01 10 1.90479158e+00 -2.16594063e+00 -3.99521958e-01 | 1.90479158e+00 -2.16594063e+00 -3.99521958e-01 11 -1.25780577e+00 3.75555041e+00 -1.60354038e+00 | -1.25780577e+00 3.75555041e+00 -1.60354038e+00 12 5.86633898e-02 -2.47976372e+00 1.75768304e+00 | 5.86633898e-02 -2.47976372e+00 1.75768304e+00 13 -7.05649204e-01 8.90153940e-01 2.45379299e-01 | -7.05649204e-01 8.90153940e-01 2.45379299e-01 14 1.90479158e+00 -2.16594063e+00 -3.99521958e-01 | 1.90479158e+00 -2.16594063e+00 -3.99521958e-01 15 -1.25780577e+00 3.75555041e+00 -1.60354038e+00 | -1.25780577e+00 3.75555041e+00 -1.60354038e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -9.535192364970458 2^p V(r_1,...,r_N) = -9.535192364970461 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 -1.02426786e-02 2.07029545e+00 2.64746835e+00 | -1.02426786e-02 2.07029545e+00 2.64746835e+00 1 2.47575156e-01 -1.01996752e+00 -9.53218832e-01 | 2.47575156e-01 -1.01996752e+00 -9.53218832e-01 2 1.77911657e+00 2.59914266e+00 2.12869968e-01 | 1.77911657e+00 2.59914266e+00 2.12869968e-01 3 -2.01644905e+00 -3.64947058e+00 -1.90711948e+00 | -2.01644905e+00 -3.64947058e+00 -1.90711948e+00 4 -1.02426786e-02 2.07029545e+00 2.64746835e+00 | -1.02426786e-02 2.07029545e+00 2.64746835e+00 5 2.47575156e-01 -1.01996752e+00 -9.53218832e-01 | 2.47575156e-01 -1.01996752e+00 -9.53218832e-01 6 1.77911657e+00 2.59914266e+00 2.12869968e-01 | 1.77911657e+00 2.59914266e+00 2.12869968e-01 7 -2.01644905e+00 -3.64947058e+00 -1.90711948e+00 | -2.01644905e+00 -3.64947058e+00 -1.90711948e+00 8 -1.02426786e-02 2.07029545e+00 2.64746835e+00 | -1.02426786e-02 2.07029545e+00 2.64746835e+00 9 2.47575156e-01 -1.01996752e+00 -9.53218832e-01 | 2.47575156e-01 -1.01996752e+00 -9.53218832e-01 10 1.77911657e+00 2.59914266e+00 2.12869968e-01 | 1.77911657e+00 2.59914266e+00 2.12869968e-01 11 -2.01644905e+00 -3.64947058e+00 -1.90711948e+00 | -2.01644905e+00 -3.64947058e+00 -1.90711948e+00 12 -1.02426786e-02 2.07029545e+00 2.64746835e+00 | -1.02426786e-02 2.07029545e+00 2.64746835e+00 13 2.47575156e-01 -1.01996752e+00 -9.53218832e-01 | 2.47575156e-01 -1.01996752e+00 -9.53218832e-01 14 1.77911657e+00 2.59914266e+00 2.12869968e-01 | 1.77911657e+00 2.59914266e+00 2.12869968e-01 15 -2.01644905e+00 -3.64947058e+00 -1.90711948e+00 | -2.01644905e+00 -3.64947058e+00 -1.90711948e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -3.5286123072573763 2^p V(r_1,...,r_N) = -3.528612307257374 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 1.28007067e+00 2.02405294e+00 1.01706142e+00 | 1.28007067e+00 2.02405294e+00 1.01706142e+00 1 -1.76252863e+00 -8.49659999e-01 1.47920272e+00 | -1.76252863e+00 -8.49659999e-01 1.47920272e+00 2 -7.39696353e-01 6.76999939e-01 -3.42793722e-01 | -7.39696353e-01 6.76999939e-01 -3.42793722e-01 3 1.22215431e+00 -1.85139288e+00 -2.15347042e+00 | 1.22215431e+00 -1.85139288e+00 -2.15347042e+00 4 1.28007067e+00 2.02405294e+00 1.01706142e+00 | 1.28007067e+00 2.02405294e+00 1.01706142e+00 5 -1.76252863e+00 -8.49659999e-01 1.47920272e+00 | -1.76252863e+00 -8.49659999e-01 1.47920272e+00 6 -7.39696353e-01 6.76999939e-01 -3.42793722e-01 | -7.39696353e-01 6.76999939e-01 -3.42793722e-01 7 1.22215431e+00 -1.85139288e+00 -2.15347042e+00 | 1.22215431e+00 -1.85139288e+00 -2.15347042e+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)) = -5.1090411533411375 2^p V(r_1,...,r_N) = -5.109041153341162 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 7.70007301e-01 2.52493620e+00 2.68879963e+00 | 7.70007301e-01 2.52493620e+00 2.68879963e+00 1 -2.94332021e-01 -7.20265585e-01 8.64755581e-01 | -2.94332021e-01 -7.20265585e-01 8.64755581e-01 2 -8.85407694e-01 1.17343040e+00 -7.78412003e-01 | -8.85407694e-01 1.17343040e+00 -7.78412003e-01 3 4.09732414e-01 -2.97810101e+00 -2.77514321e+00 | 4.09732414e-01 -2.97810101e+00 -2.77514321e+00 4 7.70007301e-01 2.52493620e+00 2.68879963e+00 | 7.70007301e-01 2.52493620e+00 2.68879963e+00 5 -2.94332021e-01 -7.20265585e-01 8.64755581e-01 | -2.94332021e-01 -7.20265585e-01 8.64755581e-01 6 -8.85407694e-01 1.17343040e+00 -7.78412003e-01 | -8.85407694e-01 1.17343040e+00 -7.78412003e-01 7 4.09732414e-01 -2.97810101e+00 -2.77514321e+00 | 4.09732414e-01 -2.97810101e+00 -2.77514321e+00 8 7.70007301e-01 2.52493620e+00 2.68879963e+00 | 7.70007301e-01 2.52493620e+00 2.68879963e+00 9 -2.94332021e-01 -7.20265585e-01 8.64755581e-01 | -2.94332021e-01 -7.20265585e-01 8.64755581e-01 10 -8.85407694e-01 1.17343040e+00 -7.78412003e-01 | -8.85407694e-01 1.17343040e+00 -7.78412003e-01 11 4.09732414e-01 -2.97810101e+00 -2.77514321e+00 | 4.09732414e-01 -2.97810101e+00 -2.77514321e+00 12 7.70007301e-01 2.52493620e+00 2.68879963e+00 | 7.70007301e-01 2.52493620e+00 2.68879963e+00 13 -2.94332021e-01 -7.20265585e-01 8.64755581e-01 | -2.94332021e-01 -7.20265585e-01 8.64755581e-01 14 -8.85407694e-01 1.17343040e+00 -7.78412003e-01 | -8.85407694e-01 1.17343040e+00 -7.78412003e-01 15 4.09732414e-01 -2.97810101e+00 -2.77514321e+00 | 4.09732414e-01 -2.97810101e+00 -2.77514321e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -1.5661409119917218 2^p V(r_1,...,r_N) = -1.5661409119917216 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 8.17363707e-01 -1.38009973e+00 1.92776719e+00 | 8.17363707e-01 -1.38009973e+00 1.92776719e+00 1 -1.06199289e+00 -3.07480383e-01 1.64497876e+00 | -1.06199289e+00 -3.07480383e-01 1.64497876e+00 2 -7.80146822e-01 3.07391823e-01 -1.63327079e+00 | -7.80146822e-01 3.07391823e-01 -1.63327079e+00 3 1.02477600e+00 1.38018829e+00 -1.93947516e+00 | 1.02477600e+00 1.38018829e+00 -1.93947516e+00 4 8.17363707e-01 -1.38009973e+00 1.92776719e+00 | 8.17363707e-01 -1.38009973e+00 1.92776719e+00 5 -1.06199289e+00 -3.07480383e-01 1.64497876e+00 | -1.06199289e+00 -3.07480383e-01 1.64497876e+00 6 -7.80146822e-01 3.07391823e-01 -1.63327079e+00 | -7.80146822e-01 3.07391823e-01 -1.63327079e+00 7 1.02477600e+00 1.38018829e+00 -1.93947516e+00 | 1.02477600e+00 1.38018829e+00 -1.93947516e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -1.3639047167574432 2^p V(r_1,...,r_N) = -1.363904716757442 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 1.65497803e+00 8.98391669e-01 -1.02592934e+00 | 1.65497803e+00 8.98391669e-01 -1.02592934e+00 1 -1.30986118e+00 -1.50949823e+00 -1.43258593e+00 | -1.30986118e+00 -1.50949823e+00 -1.43258593e+00 2 -1.52102779e+00 1.21695161e+00 1.59729095e+00 | -1.52102779e+00 1.21695161e+00 1.59729095e+00 3 1.17591094e+00 -6.05845057e-01 8.61224322e-01 | 1.17591094e+00 -6.05845057e-01 8.61224322e-01 4 1.65497803e+00 8.98391669e-01 -1.02592934e+00 | 1.65497803e+00 8.98391669e-01 -1.02592934e+00 5 -1.30986118e+00 -1.50949823e+00 -1.43258593e+00 | -1.30986118e+00 -1.50949823e+00 -1.43258593e+00 6 -1.52102779e+00 1.21695161e+00 1.59729095e+00 | -1.52102779e+00 1.21695161e+00 1.59729095e+00 7 1.17591094e+00 -6.05845057e-01 8.61224322e-01 | 1.17591094e+00 -6.05845057e-01 8.61224322e-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)) = 30.87876791291899 2^p V(r_1,...,r_N) = 30.878767912918857 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 -1.84212389e+00 -3.81332855e+00 -3.49014257e+00 | -1.84212389e+00 -3.81332855e+00 -3.49014257e+00 1 -3.14898216e+00 1.90927812e+00 8.45347926e-01 | -3.14898216e+00 1.90927812e+00 8.45347926e-01 2 1.22008305e+00 4.69426547e-01 3.47887463e+00 | 1.22008305e+00 4.69426547e-01 3.47887463e+00 3 3.77102301e+00 1.43462388e+00 -8.34079990e-01 | 3.77102301e+00 1.43462388e+00 -8.34079990e-01 4 -1.84212389e+00 -3.81332855e+00 -3.49014257e+00 | -1.84212389e+00 -3.81332855e+00 -3.49014257e+00 5 -3.14898216e+00 1.90927812e+00 8.45347926e-01 | -3.14898216e+00 1.90927812e+00 8.45347926e-01 6 1.22008305e+00 4.69426547e-01 3.47887463e+00 | 1.22008305e+00 4.69426547e-01 3.47887463e+00 7 3.77102301e+00 1.43462388e+00 -8.34079990e-01 | 3.77102301e+00 1.43462388e+00 -8.34079990e-01 8 -1.84212389e+00 -3.81332855e+00 -3.49014257e+00 | -1.84212389e+00 -3.81332855e+00 -3.49014257e+00 9 -3.14898216e+00 1.90927812e+00 8.45347926e-01 | -3.14898216e+00 1.90927812e+00 8.45347926e-01 10 1.22008305e+00 4.69426547e-01 3.47887463e+00 | 1.22008305e+00 4.69426547e-01 3.47887463e+00 11 3.77102301e+00 1.43462388e+00 -8.34079990e-01 | 3.77102301e+00 1.43462388e+00 -8.34079990e-01 12 -1.84212389e+00 -3.81332855e+00 -3.49014257e+00 | -1.84212389e+00 -3.81332855e+00 -3.49014257e+00 13 -3.14898216e+00 1.90927812e+00 8.45347926e-01 | -3.14898216e+00 1.90927812e+00 8.45347926e-01 14 1.22008305e+00 4.69426547e-01 3.47887463e+00 | 1.22008305e+00 4.69426547e-01 3.47887463e+00 15 3.77102301e+00 1.43462388e+00 -8.34079990e-01 | 3.77102301e+00 1.43462388e+00 -8.34079990e-01 16 -1.84212389e+00 -3.81332855e+00 -3.49014257e+00 | -1.84212389e+00 -3.81332855e+00 -3.49014257e+00 17 -3.14898216e+00 1.90927812e+00 8.45347926e-01 | -3.14898216e+00 1.90927812e+00 8.45347926e-01 18 1.22008305e+00 4.69426547e-01 3.47887463e+00 | 1.22008305e+00 4.69426547e-01 3.47887463e+00 19 3.77102301e+00 1.43462388e+00 -8.34079990e-01 | 3.77102301e+00 1.43462388e+00 -8.34079990e-01 20 -1.84212389e+00 -3.81332855e+00 -3.49014257e+00 | -1.84212389e+00 -3.81332855e+00 -3.49014257e+00 21 -3.14898216e+00 1.90927812e+00 8.45347926e-01 | -3.14898216e+00 1.90927812e+00 8.45347926e-01 22 1.22008305e+00 4.69426547e-01 3.47887463e+00 | 1.22008305e+00 4.69426547e-01 3.47887463e+00 23 3.77102301e+00 1.43462388e+00 -8.34079990e-01 | 3.77102301e+00 1.43462388e+00 -8.34079990e-01 24 -1.84212389e+00 -3.81332855e+00 -3.49014257e+00 | -1.84212389e+00 -3.81332855e+00 -3.49014257e+00 25 -3.14898216e+00 1.90927812e+00 8.45347926e-01 | -3.14898216e+00 1.90927812e+00 8.45347926e-01 26 1.22008305e+00 4.69426547e-01 3.47887463e+00 | 1.22008305e+00 4.69426547e-01 3.47887463e+00 27 3.77102301e+00 1.43462388e+00 -8.34079990e-01 | 3.77102301e+00 1.43462388e+00 -8.34079990e-01 28 -1.84212389e+00 -3.81332855e+00 -3.49014257e+00 | -1.84212389e+00 -3.81332855e+00 -3.49014257e+00 29 -3.14898216e+00 1.90927812e+00 8.45347926e-01 | -3.14898216e+00 1.90927812e+00 8.45347926e-01 30 1.22008305e+00 4.69426547e-01 3.47887463e+00 | 1.22008305e+00 4.69426547e-01 3.47887463e+00 31 3.77102301e+00 1.43462388e+00 -8.34079990e-01 | 3.77102301e+00 1.43462388e+00 -8.34079990e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 54.12976840165552 2^p V(r_1,...,r_N) = 54.12976840165498 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 -1.04768975e+00 -5.42153201e+00 -6.75221054e+00 | -1.04768975e+00 -5.42153201e+00 -6.75221054e+00 1 -2.16226670e+00 5.99733974e+00 -3.91663520e+00 | -2.16226670e+00 5.99733974e+00 -3.91663520e+00 2 -7.11916035e+00 7.61988451e+00 8.52896515e+00 | -7.11916035e+00 7.61988451e+00 8.52896515e+00 3 1.03291168e+01 -8.19569224e+00 2.13988059e+00 | 1.03291168e+01 -8.19569224e+00 2.13988059e+00 4 -1.04768975e+00 -5.42153201e+00 -6.75221054e+00 | -1.04768975e+00 -5.42153201e+00 -6.75221054e+00 5 -2.16226670e+00 5.99733974e+00 -3.91663520e+00 | -2.16226670e+00 5.99733974e+00 -3.91663520e+00 6 -7.11916035e+00 7.61988451e+00 8.52896515e+00 | -7.11916035e+00 7.61988451e+00 8.52896515e+00 7 1.03291168e+01 -8.19569224e+00 2.13988059e+00 | 1.03291168e+01 -8.19569224e+00 2.13988059e+00 8 -1.04768975e+00 -5.42153201e+00 -6.75221054e+00 | -1.04768975e+00 -5.42153201e+00 -6.75221054e+00 9 -2.16226670e+00 5.99733974e+00 -3.91663520e+00 | -2.16226670e+00 5.99733974e+00 -3.91663520e+00 10 -7.11916035e+00 7.61988451e+00 8.52896515e+00 | -7.11916035e+00 7.61988451e+00 8.52896515e+00 11 1.03291168e+01 -8.19569224e+00 2.13988059e+00 | 1.03291168e+01 -8.19569224e+00 2.13988059e+00 12 -1.04768975e+00 -5.42153201e+00 -6.75221054e+00 | -1.04768975e+00 -5.42153201e+00 -6.75221054e+00 13 -2.16226670e+00 5.99733974e+00 -3.91663520e+00 | -2.16226670e+00 5.99733974e+00 -3.91663520e+00 14 -7.11916035e+00 7.61988451e+00 8.52896515e+00 | -7.11916035e+00 7.61988451e+00 8.52896515e+00 15 1.03291168e+01 -8.19569224e+00 2.13988059e+00 | 1.03291168e+01 -8.19569224e+00 2.13988059e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 60.00904668440339 2^p V(r_1,...,r_N) = 60.009046685452724 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 -5.12773680e+00 -5.27811352e-01 -2.31158957e+00 | -5.12773680e+00 -5.27811352e-01 -2.31158957e+00 1 -8.68309919e+00 -4.17056982e+00 -1.97098080e+00 | -8.68309919e+00 -4.17056982e+00 -1.97098080e+00 2 8.08998162e+00 3.65330211e+00 8.19445408e+00 | 8.08998162e+00 3.65330211e+00 8.19445408e+00 3 5.72085437e+00 1.04507906e+00 -3.91188370e+00 | 5.72085437e+00 1.04507906e+00 -3.91188370e+00 4 -5.12773680e+00 -5.27811352e-01 -2.31158957e+00 | -5.12773680e+00 -5.27811352e-01 -2.31158957e+00 5 -8.68309919e+00 -4.17056982e+00 -1.97098080e+00 | -8.68309919e+00 -4.17056982e+00 -1.97098080e+00 6 8.08998162e+00 3.65330211e+00 8.19445408e+00 | 8.08998162e+00 3.65330211e+00 8.19445408e+00 7 5.72085437e+00 1.04507906e+00 -3.91188370e+00 | 5.72085437e+00 1.04507906e+00 -3.91188370e+00 8 -5.12773680e+00 -5.27811352e-01 -2.31158957e+00 | -5.12773680e+00 -5.27811352e-01 -2.31158957e+00 9 -8.68309919e+00 -4.17056982e+00 -1.97098080e+00 | -8.68309919e+00 -4.17056982e+00 -1.97098080e+00 10 8.08998162e+00 3.65330211e+00 8.19445408e+00 | 8.08998162e+00 3.65330211e+00 8.19445408e+00 11 5.72085437e+00 1.04507906e+00 -3.91188370e+00 | 5.72085437e+00 1.04507906e+00 -3.91188370e+00 12 -5.12773680e+00 -5.27811352e-01 -2.31158957e+00 | -5.12773680e+00 -5.27811352e-01 -2.31158957e+00 13 -8.68309919e+00 -4.17056982e+00 -1.97098080e+00 | -8.68309919e+00 -4.17056982e+00 -1.97098080e+00 14 8.08998162e+00 3.65330211e+00 8.19445408e+00 | 8.08998162e+00 3.65330211e+00 8.19445408e+00 15 5.72085437e+00 1.04507906e+00 -3.91188370e+00 | 5.72085437e+00 1.04507906e+00 -3.91188370e+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)) = 20.875944001947982 2^p V(r_1,...,r_N) = 20.875944001948014 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 -6.85435753e+00 3.67194155e+00 3.50884287e+00 | -6.85435753e+00 3.67194155e+00 3.50884287e+00 1 -7.32927607e+00 5.36416838e+00 -3.50699516e+00 | -7.32927607e+00 5.36416838e+00 -3.50699516e+00 2 1.21522130e+00 -4.17541554e+00 5.11756959e+00 | 1.21522130e+00 -4.17541554e+00 5.11756959e+00 3 1.29684123e+01 -4.86069439e+00 -5.11941730e+00 | 1.29684123e+01 -4.86069439e+00 -5.11941730e+00 4 -6.85435753e+00 3.67194155e+00 3.50884287e+00 | -6.85435753e+00 3.67194155e+00 3.50884287e+00 5 -7.32927607e+00 5.36416838e+00 -3.50699516e+00 | -7.32927607e+00 5.36416838e+00 -3.50699516e+00 6 1.21522130e+00 -4.17541554e+00 5.11756959e+00 | 1.21522130e+00 -4.17541554e+00 5.11756959e+00 7 1.29684123e+01 -4.86069439e+00 -5.11941730e+00 | 1.29684123e+01 -4.86069439e+00 -5.11941730e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 41.347259797335425 2^p V(r_1,...,r_N) = 41.34725979733525 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 2.01203685e+01 2.30172103e+00 1.04117628e+01 | 2.01203685e+01 2.30172103e+00 1.04117628e+01 1 -4.59895633e+00 -1.30847853e+00 -6.02892295e+00 | -4.59895633e+00 -1.30847853e+00 -6.02892295e+00 2 -1.76615814e+01 2.69132354e+00 -7.45718227e+00 | -1.76615814e+01 2.69132354e+00 -7.45718227e+00 3 2.14016928e+00 -3.68456604e+00 3.07434244e+00 | 2.14016928e+00 -3.68456604e+00 3.07434244e+00 4 2.01203685e+01 2.30172103e+00 1.04117628e+01 | 2.01203685e+01 2.30172103e+00 1.04117628e+01 5 -4.59895633e+00 -1.30847853e+00 -6.02892295e+00 | -4.59895633e+00 -1.30847853e+00 -6.02892295e+00 6 -1.76615814e+01 2.69132354e+00 -7.45718227e+00 | -1.76615814e+01 2.69132354e+00 -7.45718227e+00 7 2.14016928e+00 -3.68456604e+00 3.07434244e+00 | 2.14016928e+00 -3.68456604e+00 3.07434244e+00 8 2.01203685e+01 2.30172103e+00 1.04117628e+01 | 2.01203685e+01 2.30172103e+00 1.04117628e+01 9 -4.59895633e+00 -1.30847853e+00 -6.02892295e+00 | -4.59895633e+00 -1.30847853e+00 -6.02892295e+00 10 -1.76615814e+01 2.69132354e+00 -7.45718227e+00 | -1.76615814e+01 2.69132354e+00 -7.45718227e+00 11 2.14016928e+00 -3.68456604e+00 3.07434244e+00 | 2.14016928e+00 -3.68456604e+00 3.07434244e+00 12 2.01203685e+01 2.30172103e+00 1.04117628e+01 | 2.01203685e+01 2.30172103e+00 1.04117628e+01 13 -4.59895633e+00 -1.30847853e+00 -6.02892295e+00 | -4.59895633e+00 -1.30847853e+00 -6.02892295e+00 14 -1.76615814e+01 2.69132354e+00 -7.45718227e+00 | -1.76615814e+01 2.69132354e+00 -7.45718227e+00 15 2.14016928e+00 -3.68456604e+00 3.07434244e+00 | 2.14016928e+00 -3.68456604e+00 3.07434244e+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)) = 19.462521449196252 2^p V(r_1,...,r_N) = 19.462521449196228 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 -3.18222684e+00 4.74171146e+00 -3.25236402e+00 | -3.18222684e+00 4.74171146e+00 -3.25236402e+00 1 2.43546810e+00 -2.23021584e-01 -4.31181836e+00 | 2.43546810e+00 -2.23021584e-01 -4.31181836e+00 2 3.71513278e+00 5.18585890e+00 3.29269526e+00 | 3.71513278e+00 5.18585890e+00 3.29269526e+00 3 -2.96837405e+00 -9.70454878e+00 4.27148712e+00 | -2.96837405e+00 -9.70454878e+00 4.27148712e+00 4 -3.18222684e+00 4.74171146e+00 -3.25236402e+00 | -3.18222684e+00 4.74171146e+00 -3.25236402e+00 5 2.43546810e+00 -2.23021584e-01 -4.31181836e+00 | 2.43546810e+00 -2.23021584e-01 -4.31181836e+00 6 3.71513278e+00 5.18585890e+00 3.29269526e+00 | 3.71513278e+00 5.18585890e+00 3.29269526e+00 7 -2.96837405e+00 -9.70454878e+00 4.27148712e+00 | -2.96837405e+00 -9.70454878e+00 4.27148712e+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)) = 24.380787288590625 2^p V(r_1,...,r_N) = 24.38078728859066 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 1.26188434e+01 1.31014058e+01 -1.41895477e+01 | 1.26188434e+01 1.31014058e+01 -1.41895477e+01 1 -5.90078325e+00 -9.45418984e+00 -3.19446066e-01 | -5.90078325e+00 -9.45418984e+00 -3.19446066e-01 2 -7.75062815e+00 6.92733588e+00 6.38351047e+00 | -7.75062815e+00 6.92733588e+00 6.38351047e+00 3 1.03256805e+00 -1.05745518e+01 8.12548334e+00 | 1.03256805e+00 -1.05745518e+01 8.12548334e+00 4 1.26188434e+01 1.31014058e+01 -1.41895477e+01 | 1.26188434e+01 1.31014058e+01 -1.41895477e+01 5 -5.90078325e+00 -9.45418984e+00 -3.19446066e-01 | -5.90078325e+00 -9.45418984e+00 -3.19446066e-01 6 -7.75062815e+00 6.92733588e+00 6.38351047e+00 | -7.75062815e+00 6.92733588e+00 6.38351047e+00 7 1.03256805e+00 -1.05745518e+01 8.12548334e+00 | 1.03256805e+00 -1.05745518e+01 8.12548334e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ERROR: Unable to perform verification check. Message = Maximum iterations (1000) exceeded in call to function perturb_until_all_forces_sizeable()