!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000 Supported species : Be O random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = TTT (Configuration in file "config-Be-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)) = -79.67931628402444 2^p V(r_1,...,r_N) = -79.67931628402437 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 2.31955772e+00 -6.46860205e+00 -2.37869596e+00 | 2.31955772e+00 -6.46860205e+00 -2.37869596e+00 1 -6.79139746e+00 5.49222689e+00 1.82010305e+00 | -6.79139746e+00 5.49222689e+00 1.82010305e+00 2 2.24772617e+00 -4.92200251e+00 -2.36866311e+00 | 2.24772617e+00 -4.92200251e+00 -2.36866311e+00 3 2.22411358e+00 5.89837767e+00 2.92725603e+00 | 2.22411358e+00 5.89837767e+00 2.92725603e+00 4 2.31955772e+00 -6.46860205e+00 -2.37869596e+00 | 2.31955772e+00 -6.46860205e+00 -2.37869596e+00 5 -6.79139746e+00 5.49222689e+00 1.82010305e+00 | -6.79139746e+00 5.49222689e+00 1.82010305e+00 6 2.24772617e+00 -4.92200251e+00 -2.36866311e+00 | 2.24772617e+00 -4.92200251e+00 -2.36866311e+00 7 2.22411358e+00 5.89837767e+00 2.92725603e+00 | 2.22411358e+00 5.89837767e+00 2.92725603e+00 8 2.31955772e+00 -6.46860205e+00 -2.37869596e+00 | 2.31955772e+00 -6.46860205e+00 -2.37869596e+00 9 -6.79139746e+00 5.49222689e+00 1.82010305e+00 | -6.79139746e+00 5.49222689e+00 1.82010305e+00 10 2.24772617e+00 -4.92200251e+00 -2.36866311e+00 | 2.24772617e+00 -4.92200251e+00 -2.36866311e+00 11 2.22411358e+00 5.89837767e+00 2.92725603e+00 | 2.22411358e+00 5.89837767e+00 2.92725603e+00 12 2.31955772e+00 -6.46860205e+00 -2.37869596e+00 | 2.31955772e+00 -6.46860205e+00 -2.37869596e+00 13 -6.79139746e+00 5.49222689e+00 1.82010305e+00 | -6.79139746e+00 5.49222689e+00 1.82010305e+00 14 2.24772617e+00 -4.92200251e+00 -2.36866311e+00 | 2.24772617e+00 -4.92200251e+00 -2.36866311e+00 15 2.22411358e+00 5.89837767e+00 2.92725603e+00 | 2.22411358e+00 5.89837767e+00 2.92725603e+00 16 2.31955772e+00 -6.46860205e+00 -2.37869596e+00 | 2.31955772e+00 -6.46860205e+00 -2.37869596e+00 17 -6.79139746e+00 5.49222689e+00 1.82010305e+00 | -6.79139746e+00 5.49222689e+00 1.82010305e+00 18 2.24772617e+00 -4.92200251e+00 -2.36866311e+00 | 2.24772617e+00 -4.92200251e+00 -2.36866311e+00 19 2.22411358e+00 5.89837767e+00 2.92725603e+00 | 2.22411358e+00 5.89837767e+00 2.92725603e+00 20 2.31955772e+00 -6.46860205e+00 -2.37869596e+00 | 2.31955772e+00 -6.46860205e+00 -2.37869596e+00 21 -6.79139746e+00 5.49222689e+00 1.82010305e+00 | -6.79139746e+00 5.49222689e+00 1.82010305e+00 22 2.24772617e+00 -4.92200251e+00 -2.36866311e+00 | 2.24772617e+00 -4.92200251e+00 -2.36866311e+00 23 2.22411358e+00 5.89837767e+00 2.92725603e+00 | 2.22411358e+00 5.89837767e+00 2.92725603e+00 24 2.31955772e+00 -6.46860205e+00 -2.37869596e+00 | 2.31955772e+00 -6.46860205e+00 -2.37869596e+00 25 -6.79139746e+00 5.49222689e+00 1.82010305e+00 | -6.79139746e+00 5.49222689e+00 1.82010305e+00 26 2.24772617e+00 -4.92200251e+00 -2.36866311e+00 | 2.24772617e+00 -4.92200251e+00 -2.36866311e+00 27 2.22411358e+00 5.89837767e+00 2.92725603e+00 | 2.22411358e+00 5.89837767e+00 2.92725603e+00 28 2.31955772e+00 -6.46860205e+00 -2.37869596e+00 | 2.31955772e+00 -6.46860205e+00 -2.37869596e+00 29 -6.79139746e+00 5.49222689e+00 1.82010305e+00 | -6.79139746e+00 5.49222689e+00 1.82010305e+00 30 2.24772617e+00 -4.92200251e+00 -2.36866311e+00 | 2.24772617e+00 -4.92200251e+00 -2.36866311e+00 31 2.22411358e+00 5.89837767e+00 2.92725603e+00 | 2.22411358e+00 5.89837767e+00 2.92725603e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = TTF (Configuration in file "config-Be-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)) = -29.941509030061436 2^p V(r_1,...,r_N) = -29.94150903006145 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 4.41293865e+00 6.50629199e+00 -3.20233784e+00 | 4.41293865e+00 6.50629199e+00 -3.20233784e+00 1 -5.74117720e+00 -2.91789839e+00 -2.77124244e+00 | -5.74117720e+00 -2.91789839e+00 -2.77124244e+00 2 -4.02574202e+00 -3.45671920e+00 1.38122725e+00 | -4.02574202e+00 -3.45671920e+00 1.38122725e+00 3 5.35398056e+00 -1.31674395e-01 4.59235303e+00 | 5.35398056e+00 -1.31674395e-01 4.59235303e+00 4 4.41293865e+00 6.50629199e+00 -3.20233784e+00 | 4.41293865e+00 6.50629199e+00 -3.20233784e+00 5 -5.74117720e+00 -2.91789839e+00 -2.77124244e+00 | -5.74117720e+00 -2.91789839e+00 -2.77124244e+00 6 -4.02574202e+00 -3.45671920e+00 1.38122725e+00 | -4.02574202e+00 -3.45671920e+00 1.38122725e+00 7 5.35398056e+00 -1.31674395e-01 4.59235303e+00 | 5.35398056e+00 -1.31674395e-01 4.59235303e+00 8 4.41293865e+00 6.50629199e+00 -3.20233784e+00 | 4.41293865e+00 6.50629199e+00 -3.20233784e+00 9 -5.74117720e+00 -2.91789839e+00 -2.77124244e+00 | -5.74117720e+00 -2.91789839e+00 -2.77124244e+00 10 -4.02574202e+00 -3.45671920e+00 1.38122725e+00 | -4.02574202e+00 -3.45671920e+00 1.38122725e+00 11 5.35398056e+00 -1.31674395e-01 4.59235303e+00 | 5.35398056e+00 -1.31674395e-01 4.59235303e+00 12 4.41293865e+00 6.50629199e+00 -3.20233784e+00 | 4.41293865e+00 6.50629199e+00 -3.20233784e+00 13 -5.74117720e+00 -2.91789839e+00 -2.77124244e+00 | -5.74117720e+00 -2.91789839e+00 -2.77124244e+00 14 -4.02574202e+00 -3.45671920e+00 1.38122725e+00 | -4.02574202e+00 -3.45671920e+00 1.38122725e+00 15 5.35398056e+00 -1.31674395e-01 4.59235303e+00 | 5.35398056e+00 -1.31674395e-01 4.59235303e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = TFT (Configuration in file "config-Be-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)) = -32.96424956387039 2^p V(r_1,...,r_N) = -32.964249563870396 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 2.31302135e+00 -2.92355107e+00 -2.83753157e+00 | 2.31302135e+00 -2.92355107e+00 -2.83753157e+00 1 -6.05545925e+00 1.61429932e+00 -1.59293976e+00 | -6.05545925e+00 1.61429932e+00 -1.59293976e+00 2 -3.68921278e+00 -3.19565716e+00 1.73470481e+00 | -3.68921278e+00 -3.19565716e+00 1.73470481e+00 3 7.43165068e+00 4.50490892e+00 2.69576652e+00 | 7.43165068e+00 4.50490892e+00 2.69576652e+00 4 2.31302135e+00 -2.92355107e+00 -2.83753157e+00 | 2.31302135e+00 -2.92355107e+00 -2.83753157e+00 5 -6.05545925e+00 1.61429932e+00 -1.59293976e+00 | -6.05545925e+00 1.61429932e+00 -1.59293976e+00 6 -3.68921278e+00 -3.19565716e+00 1.73470481e+00 | -3.68921278e+00 -3.19565716e+00 1.73470481e+00 7 7.43165068e+00 4.50490892e+00 2.69576652e+00 | 7.43165068e+00 4.50490892e+00 2.69576652e+00 8 2.31302135e+00 -2.92355107e+00 -2.83753157e+00 | 2.31302135e+00 -2.92355107e+00 -2.83753157e+00 9 -6.05545925e+00 1.61429932e+00 -1.59293976e+00 | -6.05545925e+00 1.61429932e+00 -1.59293976e+00 10 -3.68921278e+00 -3.19565716e+00 1.73470481e+00 | -3.68921278e+00 -3.19565716e+00 1.73470481e+00 11 7.43165068e+00 4.50490892e+00 2.69576652e+00 | 7.43165068e+00 4.50490892e+00 2.69576652e+00 12 2.31302135e+00 -2.92355107e+00 -2.83753157e+00 | 2.31302135e+00 -2.92355107e+00 -2.83753157e+00 13 -6.05545925e+00 1.61429932e+00 -1.59293976e+00 | -6.05545925e+00 1.61429932e+00 -1.59293976e+00 14 -3.68921278e+00 -3.19565716e+00 1.73470481e+00 | -3.68921278e+00 -3.19565716e+00 1.73470481e+00 15 7.43165068e+00 4.50490892e+00 2.69576652e+00 | 7.43165068e+00 4.50490892e+00 2.69576652e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = TFF (Configuration in file "config-Be-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)) = -11.792899138295711 2^p V(r_1,...,r_N) = -11.792899138295699 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 -1.19770367e+00 -2.64627677e+00 -3.10226840e+00 | -1.19770367e+00 -2.64627677e+00 -3.10226840e+00 1 1.12528290e+00 7.04255306e-01 -1.73854432e+00 | 1.12528290e+00 7.04255306e-01 -1.73854432e+00 2 4.15009046e+00 -3.35399106e+00 1.56002304e+00 | 4.15009046e+00 -3.35399106e+00 1.56002304e+00 3 -4.07766970e+00 5.29601252e+00 3.28078968e+00 | -4.07766970e+00 5.29601252e+00 3.28078968e+00 4 -1.19770367e+00 -2.64627677e+00 -3.10226840e+00 | -1.19770367e+00 -2.64627677e+00 -3.10226840e+00 5 1.12528290e+00 7.04255306e-01 -1.73854432e+00 | 1.12528290e+00 7.04255306e-01 -1.73854432e+00 6 4.15009046e+00 -3.35399106e+00 1.56002304e+00 | 4.15009046e+00 -3.35399106e+00 1.56002304e+00 7 -4.07766970e+00 5.29601252e+00 3.28078968e+00 | -4.07766970e+00 5.29601252e+00 3.28078968e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = FTT (Configuration in file "config-Be-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)) = -32.21562605595757 2^p V(r_1,...,r_N) = -32.21562605595757 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 -2.10337433e+00 -4.87021545e-01 -1.83092126e+00 | -2.10337433e+00 -4.87021545e-01 -1.83092126e+00 1 2.29264844e+00 -3.23998236e+00 2.51434907e+00 | 2.29264844e+00 -3.23998236e+00 2.51434907e+00 2 9.37825972e-01 5.28796657e+00 -3.91061479e+00 | 9.37825972e-01 5.28796657e+00 -3.91061479e+00 3 -1.12710008e+00 -1.56096266e+00 3.22718698e+00 | -1.12710008e+00 -1.56096266e+00 3.22718698e+00 4 -2.10337433e+00 -4.87021545e-01 -1.83092126e+00 | -2.10337433e+00 -4.87021545e-01 -1.83092126e+00 5 2.29264844e+00 -3.23998236e+00 2.51434907e+00 | 2.29264844e+00 -3.23998236e+00 2.51434907e+00 6 9.37825972e-01 5.28796657e+00 -3.91061479e+00 | 9.37825972e-01 5.28796657e+00 -3.91061479e+00 7 -1.12710008e+00 -1.56096266e+00 3.22718698e+00 | -1.12710008e+00 -1.56096266e+00 3.22718698e+00 8 -2.10337433e+00 -4.87021545e-01 -1.83092126e+00 | -2.10337433e+00 -4.87021545e-01 -1.83092126e+00 9 2.29264844e+00 -3.23998236e+00 2.51434907e+00 | 2.29264844e+00 -3.23998236e+00 2.51434907e+00 10 9.37825972e-01 5.28796657e+00 -3.91061479e+00 | 9.37825972e-01 5.28796657e+00 -3.91061479e+00 11 -1.12710008e+00 -1.56096266e+00 3.22718698e+00 | -1.12710008e+00 -1.56096266e+00 3.22718698e+00 12 -2.10337433e+00 -4.87021545e-01 -1.83092126e+00 | -2.10337433e+00 -4.87021545e-01 -1.83092126e+00 13 2.29264844e+00 -3.23998236e+00 2.51434907e+00 | 2.29264844e+00 -3.23998236e+00 2.51434907e+00 14 9.37825972e-01 5.28796657e+00 -3.91061479e+00 | 9.37825972e-01 5.28796657e+00 -3.91061479e+00 15 -1.12710008e+00 -1.56096266e+00 3.22718698e+00 | -1.12710008e+00 -1.56096266e+00 3.22718698e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = FTF (Configuration in file "config-Be-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)) = -12.255807525146878 2^p V(r_1,...,r_N) = -12.25580752514689 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 -3.78844685e+00 -4.87682004e-01 -3.16433139e+00 | -3.78844685e+00 -4.87682004e-01 -3.16433139e+00 1 1.69535417e+00 4.53160537e-01 -2.35488034e+00 | 1.69535417e+00 4.53160537e-01 -2.35488034e+00 2 4.44023590e+00 1.36294540e+00 3.88304209e+00 | 4.44023590e+00 1.36294540e+00 3.88304209e+00 3 -2.34714323e+00 -1.32842393e+00 1.63616965e+00 | -2.34714323e+00 -1.32842393e+00 1.63616965e+00 4 -3.78844685e+00 -4.87682004e-01 -3.16433139e+00 | -3.78844685e+00 -4.87682004e-01 -3.16433139e+00 5 1.69535417e+00 4.53160537e-01 -2.35488034e+00 | 1.69535417e+00 4.53160537e-01 -2.35488034e+00 6 4.44023590e+00 1.36294540e+00 3.88304209e+00 | 4.44023590e+00 1.36294540e+00 3.88304209e+00 7 -2.34714323e+00 -1.32842393e+00 1.63616965e+00 | -2.34714323e+00 -1.32842393e+00 1.63616965e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = FFT (Configuration in file "config-Be-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)) = -8.284479606954466 2^p V(r_1,...,r_N) = -8.28447960695447 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 -4.37014331e+00 -2.54343901e+00 3.56929398e+00 | -4.37014331e+00 -2.54343901e+00 3.56929398e+00 1 3.16994533e+00 3.12314939e+00 -4.05118388e+00 | 3.16994533e+00 3.12314939e+00 -4.05118388e+00 2 6.85512890e+00 -4.92225206e+00 -1.52803758e+00 | 6.85512890e+00 -4.92225206e+00 -1.52803758e+00 3 -5.65493092e+00 4.34254169e+00 2.00992748e+00 | -5.65493092e+00 4.34254169e+00 2.00992748e+00 4 -4.37014331e+00 -2.54343901e+00 3.56929398e+00 | -4.37014331e+00 -2.54343901e+00 3.56929398e+00 5 3.16994533e+00 3.12314939e+00 -4.05118388e+00 | 3.16994533e+00 3.12314939e+00 -4.05118388e+00 6 6.85512890e+00 -4.92225206e+00 -1.52803758e+00 | 6.85512890e+00 -4.92225206e+00 -1.52803758e+00 7 -5.65493092e+00 4.34254169e+00 2.00992748e+00 | -5.65493092e+00 4.34254169e+00 2.00992748e+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)) = -6.534782505171772 2^p V(r_1,...,r_N) = -6.53478250517171 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 -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 | -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 1 2.90896212e-02 9.54115352e-01 -1.65902834e+00 | 2.90896212e-02 9.54115352e-01 -1.65902834e+00 2 2.39228482e+00 -9.99565604e-01 1.76028592e+00 | 2.39228482e+00 -9.99565604e-01 1.76028592e+00 3 -1.16289989e+00 2.46109561e+00 2.51555776e+00 | -1.16289989e+00 2.46109561e+00 2.51555776e+00 4 -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 | -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 5 2.90896212e-02 9.54115352e-01 -1.65902834e+00 | 2.90896212e-02 9.54115352e-01 -1.65902834e+00 6 2.39228482e+00 -9.99565604e-01 1.76028592e+00 | 2.39228482e+00 -9.99565604e-01 1.76028592e+00 7 -1.16289989e+00 2.46109561e+00 2.51555776e+00 | -1.16289989e+00 2.46109561e+00 2.51555776e+00 8 -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 | -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 9 2.90896212e-02 9.54115352e-01 -1.65902834e+00 | 2.90896212e-02 9.54115352e-01 -1.65902834e+00 10 2.39228482e+00 -9.99565604e-01 1.76028592e+00 | 2.39228482e+00 -9.99565604e-01 1.76028592e+00 11 -1.16289989e+00 2.46109561e+00 2.51555776e+00 | -1.16289989e+00 2.46109561e+00 2.51555776e+00 12 -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 | -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 13 2.90896212e-02 9.54115352e-01 -1.65902834e+00 | 2.90896212e-02 9.54115352e-01 -1.65902834e+00 14 2.39228482e+00 -9.99565604e-01 1.76028592e+00 | 2.39228482e+00 -9.99565604e-01 1.76028592e+00 15 -1.16289989e+00 2.46109561e+00 2.51555776e+00 | -1.16289989e+00 2.46109561e+00 2.51555776e+00 16 -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 | -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 17 2.90896212e-02 9.54115352e-01 -1.65902834e+00 | 2.90896212e-02 9.54115352e-01 -1.65902834e+00 18 2.39228482e+00 -9.99565604e-01 1.76028592e+00 | 2.39228482e+00 -9.99565604e-01 1.76028592e+00 19 -1.16289989e+00 2.46109561e+00 2.51555776e+00 | -1.16289989e+00 2.46109561e+00 2.51555776e+00 20 -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 | -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 21 2.90896212e-02 9.54115352e-01 -1.65902834e+00 | 2.90896212e-02 9.54115352e-01 -1.65902834e+00 22 2.39228482e+00 -9.99565604e-01 1.76028592e+00 | 2.39228482e+00 -9.99565604e-01 1.76028592e+00 23 -1.16289989e+00 2.46109561e+00 2.51555776e+00 | -1.16289989e+00 2.46109561e+00 2.51555776e+00 24 -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 | -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 25 2.90896212e-02 9.54115352e-01 -1.65902834e+00 | 2.90896212e-02 9.54115352e-01 -1.65902834e+00 26 2.39228482e+00 -9.99565604e-01 1.76028592e+00 | 2.39228482e+00 -9.99565604e-01 1.76028592e+00 27 -1.16289989e+00 2.46109561e+00 2.51555776e+00 | -1.16289989e+00 2.46109561e+00 2.51555776e+00 28 -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 | -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 29 2.90896212e-02 9.54115352e-01 -1.65902834e+00 | 2.90896212e-02 9.54115352e-01 -1.65902834e+00 30 2.39228482e+00 -9.99565604e-01 1.76028592e+00 | 2.39228482e+00 -9.99565604e-01 1.76028592e+00 31 -1.16289989e+00 2.46109561e+00 2.51555776e+00 | -1.16289989e+00 2.46109561e+00 2.51555776e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -7.747683445781632 2^p V(r_1,...,r_N) = -7.747683445781622 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 3.95474857e-01 -5.58423341e-01 -2.20837842e+00 | 3.95474857e-01 -5.58423341e-01 -2.20837842e+00 1 6.54203539e-01 -3.83153187e-01 -1.18244385e+00 | 6.54203539e-01 -3.83153187e-01 -1.18244385e+00 2 -7.04013819e-01 4.89208332e-01 1.73245864e+00 | -7.04013819e-01 4.89208332e-01 1.73245864e+00 3 -3.45664578e-01 4.52368197e-01 1.65836363e+00 | -3.45664578e-01 4.52368197e-01 1.65836363e+00 4 3.95474857e-01 -5.58423341e-01 -2.20837842e+00 | 3.95474857e-01 -5.58423341e-01 -2.20837842e+00 5 6.54203539e-01 -3.83153187e-01 -1.18244385e+00 | 6.54203539e-01 -3.83153187e-01 -1.18244385e+00 6 -7.04013819e-01 4.89208332e-01 1.73245864e+00 | -7.04013819e-01 4.89208332e-01 1.73245864e+00 7 -3.45664578e-01 4.52368197e-01 1.65836363e+00 | -3.45664578e-01 4.52368197e-01 1.65836363e+00 8 3.95474857e-01 -5.58423341e-01 -2.20837842e+00 | 3.95474857e-01 -5.58423341e-01 -2.20837842e+00 9 6.54203539e-01 -3.83153187e-01 -1.18244385e+00 | 6.54203539e-01 -3.83153187e-01 -1.18244385e+00 10 -7.04013819e-01 4.89208332e-01 1.73245864e+00 | -7.04013819e-01 4.89208332e-01 1.73245864e+00 11 -3.45664578e-01 4.52368197e-01 1.65836363e+00 | -3.45664578e-01 4.52368197e-01 1.65836363e+00 12 3.95474857e-01 -5.58423341e-01 -2.20837842e+00 | 3.95474857e-01 -5.58423341e-01 -2.20837842e+00 13 6.54203539e-01 -3.83153187e-01 -1.18244385e+00 | 6.54203539e-01 -3.83153187e-01 -1.18244385e+00 14 -7.04013819e-01 4.89208332e-01 1.73245864e+00 | -7.04013819e-01 4.89208332e-01 1.73245864e+00 15 -3.45664578e-01 4.52368197e-01 1.65836363e+00 | -3.45664578e-01 4.52368197e-01 1.65836363e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -2.2265225875430157 2^p V(r_1,...,r_N) = -2.226522587543047 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 -3.91710995e+00 -4.04860154e+00 4.21708723e+00 | -3.91710995e+00 -4.04860154e+00 4.21708723e+00 1 1.65277093e+00 5.96709271e+00 3.64724114e+00 | 1.65277093e+00 5.96709271e+00 3.64724114e+00 2 3.89403028e+00 -6.08694721e+00 -5.81872511e+00 | 3.89403028e+00 -6.08694721e+00 -5.81872511e+00 3 -1.62969125e+00 4.16845604e+00 -2.04560326e+00 | -1.62969125e+00 4.16845604e+00 -2.04560326e+00 4 -3.91710995e+00 -4.04860154e+00 4.21708723e+00 | -3.91710995e+00 -4.04860154e+00 4.21708723e+00 5 1.65277093e+00 5.96709271e+00 3.64724114e+00 | 1.65277093e+00 5.96709271e+00 3.64724114e+00 6 3.89403028e+00 -6.08694721e+00 -5.81872511e+00 | 3.89403028e+00 -6.08694721e+00 -5.81872511e+00 7 -1.62969125e+00 4.16845604e+00 -2.04560326e+00 | -1.62969125e+00 4.16845604e+00 -2.04560326e+00 8 -3.91710995e+00 -4.04860154e+00 4.21708723e+00 | -3.91710995e+00 -4.04860154e+00 4.21708723e+00 9 1.65277093e+00 5.96709271e+00 3.64724114e+00 | 1.65277093e+00 5.96709271e+00 3.64724114e+00 10 3.89403028e+00 -6.08694721e+00 -5.81872511e+00 | 3.89403028e+00 -6.08694721e+00 -5.81872511e+00 11 -1.62969125e+00 4.16845604e+00 -2.04560326e+00 | -1.62969125e+00 4.16845604e+00 -2.04560326e+00 12 -3.91710995e+00 -4.04860154e+00 4.21708723e+00 | -3.91710995e+00 -4.04860154e+00 4.21708723e+00 13 1.65277093e+00 5.96709271e+00 3.64724114e+00 | 1.65277093e+00 5.96709271e+00 3.64724114e+00 14 3.89403028e+00 -6.08694721e+00 -5.81872511e+00 | 3.89403028e+00 -6.08694721e+00 -5.81872511e+00 15 -1.62969125e+00 4.16845604e+00 -2.04560326e+00 | -1.62969125e+00 4.16845604e+00 -2.04560326e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -6.31391570029289 2^p V(r_1,...,r_N) = -6.313915700292889 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 4.16453194e-01 -1.28896932e+00 -1.38024382e+00 | 4.16453194e-01 -1.28896932e+00 -1.38024382e+00 1 -5.72640310e-01 -1.30319399e-01 3.53358512e-01 | -5.72640310e-01 -1.30319399e-01 3.53358512e-01 2 1.18172659e-02 -5.03026998e-01 -1.33432906e-01 | 1.18172659e-02 -5.03026998e-01 -1.33432906e-01 3 1.44369850e-01 1.92231572e+00 1.16031822e+00 | 1.44369850e-01 1.92231572e+00 1.16031822e+00 4 4.16453194e-01 -1.28896932e+00 -1.38024382e+00 | 4.16453194e-01 -1.28896932e+00 -1.38024382e+00 5 -5.72640310e-01 -1.30319399e-01 3.53358512e-01 | -5.72640310e-01 -1.30319399e-01 3.53358512e-01 6 1.18172659e-02 -5.03026998e-01 -1.33432906e-01 | 1.18172659e-02 -5.03026998e-01 -1.33432906e-01 7 1.44369850e-01 1.92231572e+00 1.16031822e+00 | 1.44369850e-01 1.92231572e+00 1.16031822e+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)) = -3.529974793269993 2^p V(r_1,...,r_N) = -3.529974793269982 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 -3.92983911e+00 -3.95486286e+00 2.18155622e+00 | -3.92983911e+00 -3.95486286e+00 2.18155622e+00 1 2.64259547e+00 -3.18238578e-02 7.10361732e-01 | 2.64259547e+00 -3.18238578e-02 7.10361732e-01 2 3.82754748e+00 5.42770501e-01 -1.06800558e+00 | 3.82754748e+00 5.42770501e-01 -1.06800558e+00 3 -2.54030384e+00 3.44391622e+00 -1.82391237e+00 | -2.54030384e+00 3.44391622e+00 -1.82391237e+00 4 -3.92983911e+00 -3.95486286e+00 2.18155622e+00 | -3.92983911e+00 -3.95486286e+00 2.18155622e+00 5 2.64259547e+00 -3.18238578e-02 7.10361732e-01 | 2.64259547e+00 -3.18238578e-02 7.10361732e-01 6 3.82754748e+00 5.42770501e-01 -1.06800558e+00 | 3.82754748e+00 5.42770501e-01 -1.06800558e+00 7 -2.54030384e+00 3.44391622e+00 -1.82391237e+00 | -2.54030384e+00 3.44391622e+00 -1.82391237e+00 8 -3.92983911e+00 -3.95486286e+00 2.18155622e+00 | -3.92983911e+00 -3.95486286e+00 2.18155622e+00 9 2.64259547e+00 -3.18238578e-02 7.10361732e-01 | 2.64259547e+00 -3.18238578e-02 7.10361732e-01 10 3.82754748e+00 5.42770501e-01 -1.06800558e+00 | 3.82754748e+00 5.42770501e-01 -1.06800558e+00 11 -2.54030384e+00 3.44391622e+00 -1.82391237e+00 | -2.54030384e+00 3.44391622e+00 -1.82391237e+00 12 -3.92983911e+00 -3.95486286e+00 2.18155622e+00 | -3.92983911e+00 -3.95486286e+00 2.18155622e+00 13 2.64259547e+00 -3.18238578e-02 7.10361732e-01 | 2.64259547e+00 -3.18238578e-02 7.10361732e-01 14 3.82754748e+00 5.42770501e-01 -1.06800558e+00 | 3.82754748e+00 5.42770501e-01 -1.06800558e+00 15 -2.54030384e+00 3.44391622e+00 -1.82391237e+00 | -2.54030384e+00 3.44391622e+00 -1.82391237e+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)) = -5.044837778210535 2^p V(r_1,...,r_N) = -5.044837778210537 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 -7.14364105e-01 5.60221279e-01 -8.63138858e-01 | -7.14364105e-01 5.60221279e-01 -8.63138858e-01 1 1.60106335e-01 4.76339812e-01 -1.38616379e+00 | 1.60106335e-01 4.76339812e-01 -1.38616379e+00 2 1.45344756e+00 -4.98313549e-01 1.77232659e+00 | 1.45344756e+00 -4.98313549e-01 1.77232659e+00 3 -8.99189794e-01 -5.38247541e-01 4.76976049e-01 | -8.99189794e-01 -5.38247541e-01 4.76976049e-01 4 -7.14364105e-01 5.60221279e-01 -8.63138858e-01 | -7.14364105e-01 5.60221279e-01 -8.63138858e-01 5 1.60106335e-01 4.76339812e-01 -1.38616379e+00 | 1.60106335e-01 4.76339812e-01 -1.38616379e+00 6 1.45344756e+00 -4.98313549e-01 1.77232659e+00 | 1.45344756e+00 -4.98313549e-01 1.77232659e+00 7 -8.99189794e-01 -5.38247541e-01 4.76976049e-01 | -8.99189794e-01 -5.38247541e-01 4.76976049e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -5.022236128334604 2^p V(r_1,...,r_N) = -5.022236128334605 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 -1.06868042e+00 -1.24884961e+00 4.94740776e-01 | -1.06868042e+00 -1.24884961e+00 4.94740776e-01 1 1.08710460e+00 1.32533232e+00 4.45549101e-01 | 1.08710460e+00 1.32533232e+00 4.45549101e-01 2 5.44012353e-01 -4.46803587e-01 -8.03425944e-01 | 5.44012353e-01 -4.46803587e-01 -8.03425944e-01 3 -5.62436530e-01 3.70320870e-01 -1.36863933e-01 | -5.62436530e-01 3.70320870e-01 -1.36863933e-01 4 -1.06868042e+00 -1.24884961e+00 4.94740776e-01 | -1.06868042e+00 -1.24884961e+00 4.94740776e-01 5 1.08710460e+00 1.32533232e+00 4.45549101e-01 | 1.08710460e+00 1.32533232e+00 4.45549101e-01 6 5.44012353e-01 -4.46803587e-01 -8.03425944e-01 | 5.44012353e-01 -4.46803587e-01 -8.03425944e-01 7 -5.62436530e-01 3.70320870e-01 -1.36863933e-01 | -5.62436530e-01 3.70320870e-01 -1.36863933e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Be O, PBC = TTT (Configuration in file "config-BeO-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)) = -86.41131318217218 2^p V(r_1,...,r_N) = -86.41131318217198 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 -1.84640319e+00 -4.99898651e+00 -2.12077093e+00 | -1.84640319e+00 -4.99898651e+00 -2.12077093e+00 1 1.43732892e+00 -3.63958375e-01 -2.40064845e+00 | 1.43732892e+00 -3.63958375e-01 -2.40064845e+00 2 1.94412716e+00 3.50051716e+00 1.20000556e+00 | 1.94412716e+00 3.50051716e+00 1.20000556e+00 3 -1.53505289e+00 1.86242772e+00 3.32141382e+00 | -1.53505289e+00 1.86242772e+00 3.32141382e+00 4 -1.84640319e+00 -4.99898651e+00 -2.12077093e+00 | -1.84640319e+00 -4.99898651e+00 -2.12077093e+00 5 1.43732892e+00 -3.63958375e-01 -2.40064845e+00 | 1.43732892e+00 -3.63958375e-01 -2.40064845e+00 6 1.94412716e+00 3.50051716e+00 1.20000556e+00 | 1.94412716e+00 3.50051716e+00 1.20000556e+00 7 -1.53505289e+00 1.86242772e+00 3.32141382e+00 | -1.53505289e+00 1.86242772e+00 3.32141382e+00 8 -1.84640319e+00 -4.99898651e+00 -2.12077093e+00 | -1.84640319e+00 -4.99898651e+00 -2.12077093e+00 9 1.43732892e+00 -3.63958375e-01 -2.40064845e+00 | 1.43732892e+00 -3.63958375e-01 -2.40064845e+00 10 1.94412716e+00 3.50051716e+00 1.20000556e+00 | 1.94412716e+00 3.50051716e+00 1.20000556e+00 11 -1.53505289e+00 1.86242772e+00 3.32141382e+00 | -1.53505289e+00 1.86242772e+00 3.32141382e+00 12 -1.84640319e+00 -4.99898651e+00 -2.12077093e+00 | -1.84640319e+00 -4.99898651e+00 -2.12077093e+00 13 1.43732892e+00 -3.63958375e-01 -2.40064845e+00 | 1.43732892e+00 -3.63958375e-01 -2.40064845e+00 14 1.94412716e+00 3.50051716e+00 1.20000556e+00 | 1.94412716e+00 3.50051716e+00 1.20000556e+00 15 -1.53505289e+00 1.86242772e+00 3.32141382e+00 | -1.53505289e+00 1.86242772e+00 3.32141382e+00 16 -1.84640319e+00 -4.99898651e+00 -2.12077093e+00 | -1.84640319e+00 -4.99898651e+00 -2.12077093e+00 17 1.43732892e+00 -3.63958375e-01 -2.40064845e+00 | 1.43732892e+00 -3.63958375e-01 -2.40064845e+00 18 1.94412716e+00 3.50051716e+00 1.20000556e+00 | 1.94412716e+00 3.50051716e+00 1.20000556e+00 19 -1.53505289e+00 1.86242772e+00 3.32141382e+00 | -1.53505289e+00 1.86242772e+00 3.32141382e+00 20 -1.84640319e+00 -4.99898651e+00 -2.12077093e+00 | -1.84640319e+00 -4.99898651e+00 -2.12077093e+00 21 1.43732892e+00 -3.63958375e-01 -2.40064845e+00 | 1.43732892e+00 -3.63958375e-01 -2.40064845e+00 22 1.94412716e+00 3.50051716e+00 1.20000556e+00 | 1.94412716e+00 3.50051716e+00 1.20000556e+00 23 -1.53505289e+00 1.86242772e+00 3.32141382e+00 | -1.53505289e+00 1.86242772e+00 3.32141382e+00 24 -1.84640319e+00 -4.99898651e+00 -2.12077093e+00 | -1.84640319e+00 -4.99898651e+00 -2.12077093e+00 25 1.43732892e+00 -3.63958375e-01 -2.40064845e+00 | 1.43732892e+00 -3.63958375e-01 -2.40064845e+00 26 1.94412716e+00 3.50051716e+00 1.20000556e+00 | 1.94412716e+00 3.50051716e+00 1.20000556e+00 27 -1.53505289e+00 1.86242772e+00 3.32141382e+00 | -1.53505289e+00 1.86242772e+00 3.32141382e+00 28 -1.84640319e+00 -4.99898651e+00 -2.12077093e+00 | -1.84640319e+00 -4.99898651e+00 -2.12077093e+00 29 1.43732892e+00 -3.63958375e-01 -2.40064845e+00 | 1.43732892e+00 -3.63958375e-01 -2.40064845e+00 30 1.94412716e+00 3.50051716e+00 1.20000556e+00 | 1.94412716e+00 3.50051716e+00 1.20000556e+00 31 -1.53505289e+00 1.86242772e+00 3.32141382e+00 | -1.53505289e+00 1.86242772e+00 3.32141382e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Be O, PBC = TTF (Configuration in file "config-BeO-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)) = -32.6278318244187 2^p V(r_1,...,r_N) = -32.62783182441872 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 4.41583236e+00 3.39517428e+00 1.03947053e+00 | 4.41583236e+00 3.39517428e+00 1.03947053e+00 1 -1.26860037e+01 -1.98374362e+00 -3.15579602e+00 | -1.26860037e+01 -1.98374362e+00 -3.15579602e+00 2 -3.12558598e+00 2.08287980e+00 -1.37997085e+00 | -3.12558598e+00 2.08287980e+00 -1.37997085e+00 3 1.13957573e+01 -3.49431046e+00 3.49629634e+00 | 1.13957573e+01 -3.49431046e+00 3.49629634e+00 4 4.41583236e+00 3.39517428e+00 1.03947053e+00 | 4.41583236e+00 3.39517428e+00 1.03947053e+00 5 -1.26860037e+01 -1.98374362e+00 -3.15579602e+00 | -1.26860037e+01 -1.98374362e+00 -3.15579602e+00 6 -3.12558598e+00 2.08287980e+00 -1.37997085e+00 | -3.12558598e+00 2.08287980e+00 -1.37997085e+00 7 1.13957573e+01 -3.49431046e+00 3.49629634e+00 | 1.13957573e+01 -3.49431046e+00 3.49629634e+00 8 4.41583236e+00 3.39517428e+00 1.03947053e+00 | 4.41583236e+00 3.39517428e+00 1.03947053e+00 9 -1.26860037e+01 -1.98374362e+00 -3.15579602e+00 | -1.26860037e+01 -1.98374362e+00 -3.15579602e+00 10 -3.12558598e+00 2.08287980e+00 -1.37997085e+00 | -3.12558598e+00 2.08287980e+00 -1.37997085e+00 11 1.13957573e+01 -3.49431046e+00 3.49629634e+00 | 1.13957573e+01 -3.49431046e+00 3.49629634e+00 12 4.41583236e+00 3.39517428e+00 1.03947053e+00 | 4.41583236e+00 3.39517428e+00 1.03947053e+00 13 -1.26860037e+01 -1.98374362e+00 -3.15579602e+00 | -1.26860037e+01 -1.98374362e+00 -3.15579602e+00 14 -3.12558598e+00 2.08287980e+00 -1.37997085e+00 | -3.12558598e+00 2.08287980e+00 -1.37997085e+00 15 1.13957573e+01 -3.49431046e+00 3.49629634e+00 | 1.13957573e+01 -3.49431046e+00 3.49629634e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Be O, PBC = TFT (Configuration in file "config-BeO-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)) = -38.83453338246165 2^p V(r_1,...,r_N) = -38.83453338246164 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 -2.38626139e+00 5.19673051e-01 1.73179384e+00 | -2.38626139e+00 5.19673051e-01 1.73179384e+00 1 2.17624538e+00 3.05318083e-01 -1.10618009e+00 | 2.17624538e+00 3.05318083e-01 -1.10618009e+00 2 7.79375852e+00 -3.08715421e+00 1.81947427e-01 | 7.79375852e+00 -3.08715421e+00 1.81947427e-01 3 -7.58374251e+00 2.26216308e+00 -8.07561181e-01 | -7.58374251e+00 2.26216308e+00 -8.07561181e-01 4 -2.38626139e+00 5.19673051e-01 1.73179384e+00 | -2.38626139e+00 5.19673051e-01 1.73179384e+00 5 2.17624538e+00 3.05318083e-01 -1.10618009e+00 | 2.17624538e+00 3.05318083e-01 -1.10618009e+00 6 7.79375852e+00 -3.08715421e+00 1.81947427e-01 | 7.79375852e+00 -3.08715421e+00 1.81947427e-01 7 -7.58374251e+00 2.26216308e+00 -8.07561181e-01 | -7.58374251e+00 2.26216308e+00 -8.07561181e-01 8 -2.38626139e+00 5.19673051e-01 1.73179384e+00 | -2.38626139e+00 5.19673051e-01 1.73179384e+00 9 2.17624538e+00 3.05318083e-01 -1.10618009e+00 | 2.17624538e+00 3.05318083e-01 -1.10618009e+00 10 7.79375852e+00 -3.08715421e+00 1.81947427e-01 | 7.79375852e+00 -3.08715421e+00 1.81947427e-01 11 -7.58374251e+00 2.26216308e+00 -8.07561181e-01 | -7.58374251e+00 2.26216308e+00 -8.07561181e-01 12 -2.38626139e+00 5.19673051e-01 1.73179384e+00 | -2.38626139e+00 5.19673051e-01 1.73179384e+00 13 2.17624538e+00 3.05318083e-01 -1.10618009e+00 | 2.17624538e+00 3.05318083e-01 -1.10618009e+00 14 7.79375852e+00 -3.08715421e+00 1.81947427e-01 | 7.79375852e+00 -3.08715421e+00 1.81947427e-01 15 -7.58374251e+00 2.26216308e+00 -8.07561181e-01 | -7.58374251e+00 2.26216308e+00 -8.07561181e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Be O, PBC = TFF (Configuration in file "config-BeO-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)) = -23.888553643704405 2^p V(r_1,...,r_N) = -23.88855364370441 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 3.51342864e-01 1.33228452e+00 1.37433880e+00 | 3.51342864e-01 1.33228452e+00 1.37433880e+00 1 -7.01487261e-01 -8.22414366e-01 2.07950014e+00 | -7.01487261e-01 -8.22414366e-01 2.07950014e+00 2 3.71149246e-01 4.36073781e-01 -1.15817662e+00 | 3.71149246e-01 4.36073781e-01 -1.15817662e+00 3 -2.10048491e-02 -9.45943941e-01 -2.29566233e+00 | -2.10048491e-02 -9.45943941e-01 -2.29566233e+00 4 3.51342864e-01 1.33228452e+00 1.37433880e+00 | 3.51342864e-01 1.33228452e+00 1.37433880e+00 5 -7.01487261e-01 -8.22414366e-01 2.07950014e+00 | -7.01487261e-01 -8.22414366e-01 2.07950014e+00 6 3.71149246e-01 4.36073781e-01 -1.15817662e+00 | 3.71149246e-01 4.36073781e-01 -1.15817662e+00 7 -2.10048491e-02 -9.45943941e-01 -2.29566233e+00 | -2.10048491e-02 -9.45943941e-01 -2.29566233e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Be O, PBC = FTT (Configuration in file "config-BeO-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)) = -44.42551221217688 2^p V(r_1,...,r_N) = -44.425512212176876 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 -4.89044811e+00 5.87800558e-01 -2.18132632e+00 | -4.89044811e+00 5.87800558e-01 -2.18132632e+00 1 3.49237649e+00 1.07971684e+00 -1.06041959e+00 | 3.49237649e+00 1.07971684e+00 -1.06041959e+00 2 2.55033007e+00 9.05405115e-01 3.12458911e+00 | 2.55033007e+00 9.05405115e-01 3.12458911e+00 3 -1.15225844e+00 -2.57292252e+00 1.17156793e-01 | -1.15225844e+00 -2.57292252e+00 1.17156793e-01 4 -4.89044811e+00 5.87800558e-01 -2.18132632e+00 | -4.89044811e+00 5.87800558e-01 -2.18132632e+00 5 3.49237649e+00 1.07971684e+00 -1.06041959e+00 | 3.49237649e+00 1.07971684e+00 -1.06041959e+00 6 2.55033007e+00 9.05405115e-01 3.12458911e+00 | 2.55033007e+00 9.05405115e-01 3.12458911e+00 7 -1.15225844e+00 -2.57292252e+00 1.17156793e-01 | -1.15225844e+00 -2.57292252e+00 1.17156793e-01 8 -4.89044811e+00 5.87800558e-01 -2.18132632e+00 | -4.89044811e+00 5.87800558e-01 -2.18132632e+00 9 3.49237649e+00 1.07971684e+00 -1.06041959e+00 | 3.49237649e+00 1.07971684e+00 -1.06041959e+00 10 2.55033007e+00 9.05405115e-01 3.12458911e+00 | 2.55033007e+00 9.05405115e-01 3.12458911e+00 11 -1.15225844e+00 -2.57292252e+00 1.17156793e-01 | -1.15225844e+00 -2.57292252e+00 1.17156793e-01 12 -4.89044811e+00 5.87800558e-01 -2.18132632e+00 | -4.89044811e+00 5.87800558e-01 -2.18132632e+00 13 3.49237649e+00 1.07971684e+00 -1.06041959e+00 | 3.49237649e+00 1.07971684e+00 -1.06041959e+00 14 2.55033007e+00 9.05405115e-01 3.12458911e+00 | 2.55033007e+00 9.05405115e-01 3.12458911e+00 15 -1.15225844e+00 -2.57292252e+00 1.17156793e-01 | -1.15225844e+00 -2.57292252e+00 1.17156793e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Be O, PBC = FTF (Configuration in file "config-BeO-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)) = -13.664560134769852 2^p V(r_1,...,r_N) = -13.66456013476984 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 -1.28954311e+00 -1.52845752e+00 -2.39602594e+00 | -1.28954311e+00 -1.52845752e+00 -2.39602594e+00 1 -9.19382961e-01 -1.40733179e-01 2.59392552e+00 | -9.19382961e-01 -1.40733179e-01 2.59392552e+00 2 8.23123537e+00 -4.64777797e+00 -4.04744369e-01 | 8.23123537e+00 -4.64777797e+00 -4.04744369e-01 3 -6.02230930e+00 6.31696867e+00 2.06844788e-01 | -6.02230930e+00 6.31696867e+00 2.06844788e-01 4 -1.28954311e+00 -1.52845752e+00 -2.39602594e+00 | -1.28954311e+00 -1.52845752e+00 -2.39602594e+00 5 -9.19382961e-01 -1.40733179e-01 2.59392552e+00 | -9.19382961e-01 -1.40733179e-01 2.59392552e+00 6 8.23123537e+00 -4.64777797e+00 -4.04744369e-01 | 8.23123537e+00 -4.64777797e+00 -4.04744369e-01 7 -6.02230930e+00 6.31696867e+00 2.06844788e-01 | -6.02230930e+00 6.31696867e+00 2.06844788e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Be O, PBC = FFT (Configuration in file "config-BeO-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)) = -18.22445375982352 2^p V(r_1,...,r_N) = -18.224453759823522 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 -1.47935188e+00 2.09573267e+00 -2.09030688e+00 | -1.47935188e+00 2.09573267e+00 -2.09030688e+00 1 9.14608148e-01 -3.36919494e+00 -4.63398461e-01 | 9.14608148e-01 -3.36919494e+00 -4.63398461e-01 2 2.20040109e+00 2.72415128e+00 2.33879690e+00 | 2.20040109e+00 2.72415128e+00 2.33879690e+00 3 -1.63565736e+00 -1.45068900e+00 2.14908439e-01 | -1.63565736e+00 -1.45068900e+00 2.14908439e-01 4 -1.47935188e+00 2.09573267e+00 -2.09030688e+00 | -1.47935188e+00 2.09573267e+00 -2.09030688e+00 5 9.14608148e-01 -3.36919494e+00 -4.63398461e-01 | 9.14608148e-01 -3.36919494e+00 -4.63398461e-01 6 2.20040109e+00 2.72415128e+00 2.33879690e+00 | 2.20040109e+00 2.72415128e+00 2.33879690e+00 7 -1.63565736e+00 -1.45068900e+00 2.14908439e-01 | -1.63565736e+00 -1.45068900e+00 2.14908439e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.