!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_ChenFangLiu_2019_WTa__MO_645806019892_000 Supported species : Ta W random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTT (Configuration in file "config-Ta-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)) = 540.7204555310241 2^p V(r_1,...,r_N) = 540.7204555310257 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 5.13474700e+01 -5.96765421e+01 -5.16529045e+00 | 5.13474700e+01 -5.96765421e+01 -5.16529045e+00 1 -9.64643627e+01 4.82379773e+01 -3.94503981e+01 | -9.64643627e+01 4.82379773e+01 -3.94503981e+01 2 -2.32364081e+00 -3.40245775e+00 -8.67780456e+00 | -2.32364081e+00 -3.40245775e+00 -8.67780456e+00 3 4.74405336e+01 1.48410226e+01 5.32934931e+01 | 4.74405336e+01 1.48410226e+01 5.32934931e+01 4 5.13474700e+01 -5.96765421e+01 -5.16529045e+00 | 5.13474700e+01 -5.96765421e+01 -5.16529045e+00 5 -9.64643627e+01 4.82379773e+01 -3.94503981e+01 | -9.64643627e+01 4.82379773e+01 -3.94503981e+01 6 -2.32364081e+00 -3.40245775e+00 -8.67780456e+00 | -2.32364081e+00 -3.40245775e+00 -8.67780456e+00 7 4.74405336e+01 1.48410226e+01 5.32934931e+01 | 4.74405336e+01 1.48410226e+01 5.32934931e+01 8 5.13474700e+01 -5.96765421e+01 -5.16529045e+00 | 5.13474700e+01 -5.96765421e+01 -5.16529045e+00 9 -9.64643627e+01 4.82379773e+01 -3.94503981e+01 | -9.64643627e+01 4.82379773e+01 -3.94503981e+01 10 -2.32364081e+00 -3.40245775e+00 -8.67780456e+00 | -2.32364081e+00 -3.40245775e+00 -8.67780456e+00 11 4.74405336e+01 1.48410226e+01 5.32934931e+01 | 4.74405336e+01 1.48410226e+01 5.32934931e+01 12 5.13474700e+01 -5.96765421e+01 -5.16529045e+00 | 5.13474700e+01 -5.96765421e+01 -5.16529045e+00 13 -9.64643627e+01 4.82379773e+01 -3.94503981e+01 | -9.64643627e+01 4.82379773e+01 -3.94503981e+01 14 -2.32364081e+00 -3.40245775e+00 -8.67780456e+00 | -2.32364081e+00 -3.40245775e+00 -8.67780456e+00 15 4.74405336e+01 1.48410226e+01 5.32934931e+01 | 4.74405336e+01 1.48410226e+01 5.32934931e+01 16 5.13474700e+01 -5.96765421e+01 -5.16529045e+00 | 5.13474700e+01 -5.96765421e+01 -5.16529045e+00 17 -9.64643627e+01 4.82379773e+01 -3.94503981e+01 | -9.64643627e+01 4.82379773e+01 -3.94503981e+01 18 -2.32364081e+00 -3.40245775e+00 -8.67780456e+00 | -2.32364081e+00 -3.40245775e+00 -8.67780456e+00 19 4.74405336e+01 1.48410226e+01 5.32934931e+01 | 4.74405336e+01 1.48410226e+01 5.32934931e+01 20 5.13474700e+01 -5.96765421e+01 -5.16529045e+00 | 5.13474700e+01 -5.96765421e+01 -5.16529045e+00 21 -9.64643627e+01 4.82379773e+01 -3.94503981e+01 | -9.64643627e+01 4.82379773e+01 -3.94503981e+01 22 -2.32364081e+00 -3.40245775e+00 -8.67780456e+00 | -2.32364081e+00 -3.40245775e+00 -8.67780456e+00 23 4.74405336e+01 1.48410226e+01 5.32934931e+01 | 4.74405336e+01 1.48410226e+01 5.32934931e+01 24 5.13474700e+01 -5.96765421e+01 -5.16529045e+00 | 5.13474700e+01 -5.96765421e+01 -5.16529045e+00 25 -9.64643627e+01 4.82379773e+01 -3.94503981e+01 | -9.64643627e+01 4.82379773e+01 -3.94503981e+01 26 -2.32364081e+00 -3.40245775e+00 -8.67780456e+00 | -2.32364081e+00 -3.40245775e+00 -8.67780456e+00 27 4.74405336e+01 1.48410226e+01 5.32934931e+01 | 4.74405336e+01 1.48410226e+01 5.32934931e+01 28 5.13474700e+01 -5.96765421e+01 -5.16529045e+00 | 5.13474700e+01 -5.96765421e+01 -5.16529045e+00 29 -9.64643627e+01 4.82379773e+01 -3.94503981e+01 | -9.64643627e+01 4.82379773e+01 -3.94503981e+01 30 -2.32364081e+00 -3.40245775e+00 -8.67780456e+00 | -2.32364081e+00 -3.40245775e+00 -8.67780456e+00 31 4.74405336e+01 1.48410226e+01 5.32934931e+01 | 4.74405336e+01 1.48410226e+01 5.32934931e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTF (Configuration in file "config-Ta-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)) = 285.1636194725885 2^p V(r_1,...,r_N) = 285.16361947258883 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.42450208e+01 1.18004791e+02 -7.63003567e+01 | 9.42450208e+01 1.18004791e+02 -7.63003567e+01 1 -1.16757585e+02 -8.27259077e+01 -7.34110039e+01 | -1.16757585e+02 -8.27259077e+01 -7.34110039e+01 2 -4.59852561e+01 -2.91691448e+01 5.71747990e+01 | -4.59852561e+01 -2.91691448e+01 5.71747990e+01 3 6.84978203e+01 -6.10973851e+00 9.25365615e+01 | 6.84978203e+01 -6.10973851e+00 9.25365615e+01 4 9.42450208e+01 1.18004791e+02 -7.63003567e+01 | 9.42450208e+01 1.18004791e+02 -7.63003567e+01 5 -1.16757585e+02 -8.27259077e+01 -7.34110039e+01 | -1.16757585e+02 -8.27259077e+01 -7.34110039e+01 6 -4.59852561e+01 -2.91691448e+01 5.71747990e+01 | -4.59852561e+01 -2.91691448e+01 5.71747990e+01 7 6.84978203e+01 -6.10973851e+00 9.25365615e+01 | 6.84978203e+01 -6.10973851e+00 9.25365615e+01 8 9.42450208e+01 1.18004791e+02 -7.63003567e+01 | 9.42450208e+01 1.18004791e+02 -7.63003567e+01 9 -1.16757585e+02 -8.27259077e+01 -7.34110039e+01 | -1.16757585e+02 -8.27259077e+01 -7.34110039e+01 10 -4.59852561e+01 -2.91691448e+01 5.71747990e+01 | -4.59852561e+01 -2.91691448e+01 5.71747990e+01 11 6.84978203e+01 -6.10973851e+00 9.25365615e+01 | 6.84978203e+01 -6.10973851e+00 9.25365615e+01 12 9.42450208e+01 1.18004791e+02 -7.63003567e+01 | 9.42450208e+01 1.18004791e+02 -7.63003567e+01 13 -1.16757585e+02 -8.27259077e+01 -7.34110039e+01 | -1.16757585e+02 -8.27259077e+01 -7.34110039e+01 14 -4.59852561e+01 -2.91691448e+01 5.71747990e+01 | -4.59852561e+01 -2.91691448e+01 5.71747990e+01 15 6.84978203e+01 -6.10973851e+00 9.25365615e+01 | 6.84978203e+01 -6.10973851e+00 9.25365615e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFT (Configuration in file "config-Ta-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)) = 231.06505949021474 2^p V(r_1,...,r_N) = 231.06505949021448 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 3.41224002e+01 -6.73736046e+01 -4.29729871e+01 | 3.41224002e+01 -6.73736046e+01 -4.29729871e+01 1 -5.06074953e+01 5.79602170e+01 -2.31076745e+01 | -5.06074953e+01 5.79602170e+01 -2.31076745e+01 2 -6.00743353e+01 -8.08253999e+01 1.73984436e+01 | -6.00743353e+01 -8.08253999e+01 1.73984436e+01 3 7.65594303e+01 9.02387875e+01 4.86822180e+01 | 7.65594303e+01 9.02387875e+01 4.86822180e+01 4 3.41224002e+01 -6.73736046e+01 -4.29729871e+01 | 3.41224002e+01 -6.73736046e+01 -4.29729871e+01 5 -5.06074953e+01 5.79602170e+01 -2.31076745e+01 | -5.06074953e+01 5.79602170e+01 -2.31076745e+01 6 -6.00743353e+01 -8.08253999e+01 1.73984436e+01 | -6.00743353e+01 -8.08253999e+01 1.73984436e+01 7 7.65594303e+01 9.02387875e+01 4.86822180e+01 | 7.65594303e+01 9.02387875e+01 4.86822180e+01 8 3.41224002e+01 -6.73736046e+01 -4.29729871e+01 | 3.41224002e+01 -6.73736046e+01 -4.29729871e+01 9 -5.06074953e+01 5.79602170e+01 -2.31076745e+01 | -5.06074953e+01 5.79602170e+01 -2.31076745e+01 10 -6.00743353e+01 -8.08253999e+01 1.73984436e+01 | -6.00743353e+01 -8.08253999e+01 1.73984436e+01 11 7.65594303e+01 9.02387875e+01 4.86822180e+01 | 7.65594303e+01 9.02387875e+01 4.86822180e+01 12 3.41224002e+01 -6.73736046e+01 -4.29729871e+01 | 3.41224002e+01 -6.73736046e+01 -4.29729871e+01 13 -5.06074953e+01 5.79602170e+01 -2.31076745e+01 | -5.06074953e+01 5.79602170e+01 -2.31076745e+01 14 -6.00743353e+01 -8.08253999e+01 1.73984436e+01 | -6.00743353e+01 -8.08253999e+01 1.73984436e+01 15 7.65594303e+01 9.02387875e+01 4.86822180e+01 | 7.65594303e+01 9.02387875e+01 4.86822180e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFF (Configuration in file "config-Ta-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)) = 92.53360576114103 2^p V(r_1,...,r_N) = 92.533605761141 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 -1.60528620e+01 -6.85038242e+01 -7.43400847e+01 | -1.60528620e+01 -6.85038242e+01 -7.43400847e+01 1 1.88898958e+01 3.37008686e+01 -4.20292508e+01 | 1.88898958e+01 3.37008686e+01 -4.20292508e+01 2 7.30439135e+01 -8.39760268e+01 5.06913536e+01 | 7.30439135e+01 -8.39760268e+01 5.06913536e+01 3 -7.58809472e+01 1.18778982e+02 6.56779820e+01 | -7.58809472e+01 1.18778982e+02 6.56779820e+01 4 -1.60528620e+01 -6.85038242e+01 -7.43400847e+01 | -1.60528620e+01 -6.85038242e+01 -7.43400847e+01 5 1.88898958e+01 3.37008686e+01 -4.20292508e+01 | 1.88898958e+01 3.37008686e+01 -4.20292508e+01 6 7.30439135e+01 -8.39760268e+01 5.06913536e+01 | 7.30439135e+01 -8.39760268e+01 5.06913536e+01 7 -7.58809472e+01 1.18778982e+02 6.56779820e+01 | -7.58809472e+01 1.18778982e+02 6.56779820e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTT (Configuration in file "config-Ta-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)) = 230.36453833166752 2^p V(r_1,...,r_N) = 230.3645383316672 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 -4.88824437e+01 -2.86970310e+00 -1.63725190e+01 | -4.88824437e+01 -2.86970310e+00 -1.63725190e+01 1 4.23886386e+01 -7.00445483e+01 5.56722065e+01 | 4.23886386e+01 -7.00445483e+01 5.56722065e+01 2 6.25820445e+01 7.84939374e+01 -7.25446058e+01 | 6.25820445e+01 7.84939374e+01 -7.25446058e+01 3 -5.60882394e+01 -5.57968597e+00 3.32449182e+01 | -5.60882394e+01 -5.57968597e+00 3.32449182e+01 4 -4.88824437e+01 -2.86970310e+00 -1.63725190e+01 | -4.88824437e+01 -2.86970310e+00 -1.63725190e+01 5 4.23886386e+01 -7.00445483e+01 5.56722065e+01 | 4.23886386e+01 -7.00445483e+01 5.56722065e+01 6 6.25820445e+01 7.84939374e+01 -7.25446058e+01 | 6.25820445e+01 7.84939374e+01 -7.25446058e+01 7 -5.60882394e+01 -5.57968597e+00 3.32449182e+01 | -5.60882394e+01 -5.57968597e+00 3.32449182e+01 8 -4.88824437e+01 -2.86970310e+00 -1.63725190e+01 | -4.88824437e+01 -2.86970310e+00 -1.63725190e+01 9 4.23886386e+01 -7.00445483e+01 5.56722065e+01 | 4.23886386e+01 -7.00445483e+01 5.56722065e+01 10 6.25820445e+01 7.84939374e+01 -7.25446058e+01 | 6.25820445e+01 7.84939374e+01 -7.25446058e+01 11 -5.60882394e+01 -5.57968597e+00 3.32449182e+01 | -5.60882394e+01 -5.57968597e+00 3.32449182e+01 12 -4.88824437e+01 -2.86970310e+00 -1.63725190e+01 | -4.88824437e+01 -2.86970310e+00 -1.63725190e+01 13 4.23886386e+01 -7.00445483e+01 5.56722065e+01 | 4.23886386e+01 -7.00445483e+01 5.56722065e+01 14 6.25820445e+01 7.84939374e+01 -7.25446058e+01 | 6.25820445e+01 7.84939374e+01 -7.25446058e+01 15 -5.60882394e+01 -5.57968597e+00 3.32449182e+01 | -5.60882394e+01 -5.57968597e+00 3.32449182e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTF (Configuration in file "config-Ta-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)) = 93.76029874774342 2^p V(r_1,...,r_N) = 93.7602987477434 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.44641490e+01 -6.44388565e+00 -7.53694050e+01 | -9.44641490e+01 -6.44388565e+00 -7.53694050e+01 1 5.05365728e+01 2.16118802e+01 -5.41014918e+01 | 5.05365728e+01 2.16118802e+01 -5.41014918e+01 2 9.74735911e+01 7.39360726e+00 8.50681385e+01 | 9.74735911e+01 7.39360726e+00 8.50681385e+01 3 -5.35460149e+01 -2.25616018e+01 4.44027584e+01 | -5.35460149e+01 -2.25616018e+01 4.44027584e+01 4 -9.44641490e+01 -6.44388565e+00 -7.53694050e+01 | -9.44641490e+01 -6.44388565e+00 -7.53694050e+01 5 5.05365728e+01 2.16118802e+01 -5.41014918e+01 | 5.05365728e+01 2.16118802e+01 -5.41014918e+01 6 9.74735911e+01 7.39360726e+00 8.50681385e+01 | 9.74735911e+01 7.39360726e+00 8.50681385e+01 7 -5.35460149e+01 -2.25616018e+01 4.44027584e+01 | -5.35460149e+01 -2.25616018e+01 4.44027584e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FFT (Configuration in file "config-Ta-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)) = 172.4208800849163 2^p V(r_1,...,r_N) = 172.42088008491635 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 -1.10326373e+02 -7.04299027e+01 8.56431320e+01 | -1.10326373e+02 -7.04299027e+01 8.56431320e+01 1 8.72787324e+01 6.95484837e+01 -5.52370421e+01 | 8.72787324e+01 6.95484837e+01 -5.52370421e+01 2 1.66755400e+02 -1.04954939e+02 -4.59880582e+01 | 1.66755400e+02 -1.04954939e+02 -4.59880582e+01 3 -1.43707760e+02 1.05836358e+02 1.55819683e+01 | -1.43707760e+02 1.05836358e+02 1.55819683e+01 4 -1.10326373e+02 -7.04299027e+01 8.56431320e+01 | -1.10326373e+02 -7.04299027e+01 8.56431320e+01 5 8.72787324e+01 6.95484837e+01 -5.52370421e+01 | 8.72787324e+01 6.95484837e+01 -5.52370421e+01 6 1.66755400e+02 -1.04954939e+02 -4.59880582e+01 | 1.66755400e+02 -1.04954939e+02 -4.59880582e+01 7 -1.43707760e+02 1.05836358e+02 1.55819683e+01 | -1.43707760e+02 1.05836358e+02 1.55819683e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TTT (Configuration in file "config-W-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)) = 438.0685853247442 2^p V(r_1,...,r_N) = 438.068585324741 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 -2.49207449e+01 -6.86881791e+00 -2.38182470e+01 | -2.49207449e+01 -6.86881791e+00 -2.38182470e+01 1 -1.53088374e+00 -3.90585574e+01 -3.60431478e+01 | -1.53088374e+00 -3.90585574e+01 -3.60431478e+01 2 8.29663415e+00 2.33112351e+01 6.30469843e+01 | 8.29663415e+00 2.33112351e+01 6.30469843e+01 3 1.81549945e+01 2.26161402e+01 -3.18558952e+00 | 1.81549945e+01 2.26161402e+01 -3.18558952e+00 4 -2.49207449e+01 -6.86881791e+00 -2.38182470e+01 | -2.49207449e+01 -6.86881791e+00 -2.38182470e+01 5 -1.53088374e+00 -3.90585574e+01 -3.60431478e+01 | -1.53088374e+00 -3.90585574e+01 -3.60431478e+01 6 8.29663415e+00 2.33112351e+01 6.30469843e+01 | 8.29663415e+00 2.33112351e+01 6.30469843e+01 7 1.81549945e+01 2.26161402e+01 -3.18558952e+00 | 1.81549945e+01 2.26161402e+01 -3.18558952e+00 8 -2.49207449e+01 -6.86881791e+00 -2.38182470e+01 | -2.49207449e+01 -6.86881791e+00 -2.38182470e+01 9 -1.53088374e+00 -3.90585574e+01 -3.60431478e+01 | -1.53088374e+00 -3.90585574e+01 -3.60431478e+01 10 8.29663415e+00 2.33112351e+01 6.30469843e+01 | 8.29663415e+00 2.33112351e+01 6.30469843e+01 11 1.81549945e+01 2.26161402e+01 -3.18558952e+00 | 1.81549945e+01 2.26161402e+01 -3.18558952e+00 12 -2.49207449e+01 -6.86881791e+00 -2.38182470e+01 | -2.49207449e+01 -6.86881791e+00 -2.38182470e+01 13 -1.53088374e+00 -3.90585574e+01 -3.60431478e+01 | -1.53088374e+00 -3.90585574e+01 -3.60431478e+01 14 8.29663415e+00 2.33112351e+01 6.30469843e+01 | 8.29663415e+00 2.33112351e+01 6.30469843e+01 15 1.81549945e+01 2.26161402e+01 -3.18558952e+00 | 1.81549945e+01 2.26161402e+01 -3.18558952e+00 16 -2.49207449e+01 -6.86881791e+00 -2.38182470e+01 | -2.49207449e+01 -6.86881791e+00 -2.38182470e+01 17 -1.53088374e+00 -3.90585574e+01 -3.60431478e+01 | -1.53088374e+00 -3.90585574e+01 -3.60431478e+01 18 8.29663415e+00 2.33112351e+01 6.30469843e+01 | 8.29663415e+00 2.33112351e+01 6.30469843e+01 19 1.81549945e+01 2.26161402e+01 -3.18558952e+00 | 1.81549945e+01 2.26161402e+01 -3.18558952e+00 20 -2.49207449e+01 -6.86881791e+00 -2.38182470e+01 | -2.49207449e+01 -6.86881791e+00 -2.38182470e+01 21 -1.53088374e+00 -3.90585574e+01 -3.60431478e+01 | -1.53088374e+00 -3.90585574e+01 -3.60431478e+01 22 8.29663415e+00 2.33112351e+01 6.30469843e+01 | 8.29663415e+00 2.33112351e+01 6.30469843e+01 23 1.81549945e+01 2.26161402e+01 -3.18558952e+00 | 1.81549945e+01 2.26161402e+01 -3.18558952e+00 24 -2.49207449e+01 -6.86881791e+00 -2.38182470e+01 | -2.49207449e+01 -6.86881791e+00 -2.38182470e+01 25 -1.53088374e+00 -3.90585574e+01 -3.60431478e+01 | -1.53088374e+00 -3.90585574e+01 -3.60431478e+01 26 8.29663415e+00 2.33112351e+01 6.30469843e+01 | 8.29663415e+00 2.33112351e+01 6.30469843e+01 27 1.81549945e+01 2.26161402e+01 -3.18558952e+00 | 1.81549945e+01 2.26161402e+01 -3.18558952e+00 28 -2.49207449e+01 -6.86881791e+00 -2.38182470e+01 | -2.49207449e+01 -6.86881791e+00 -2.38182470e+01 29 -1.53088374e+00 -3.90585574e+01 -3.60431478e+01 | -1.53088374e+00 -3.90585574e+01 -3.60431478e+01 30 8.29663415e+00 2.33112351e+01 6.30469843e+01 | 8.29663415e+00 2.33112351e+01 6.30469843e+01 31 1.81549945e+01 2.26161402e+01 -3.18558952e+00 | 1.81549945e+01 2.26161402e+01 -3.18558952e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TTF (Configuration in file "config-W-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)) = 209.20236884206358 2^p V(r_1,...,r_N) = 209.20236884206363 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 -3.78361226e+01 -5.71588635e+01 -9.22084845e+01 | -3.78361226e+01 -5.71588635e+01 -9.22084845e+01 1 2.88185455e+01 4.49797901e+01 -6.37586550e+01 | 2.88185455e+01 4.49797901e+01 -6.37586550e+01 2 8.21887856e+01 -8.30408634e+01 8.12205200e+01 | 8.21887856e+01 -8.30408634e+01 8.12205200e+01 3 -7.31712086e+01 9.52199368e+01 7.47466196e+01 | -7.31712086e+01 9.52199368e+01 7.47466196e+01 4 -3.78361226e+01 -5.71588635e+01 -9.22084845e+01 | -3.78361226e+01 -5.71588635e+01 -9.22084845e+01 5 2.88185455e+01 4.49797901e+01 -6.37586550e+01 | 2.88185455e+01 4.49797901e+01 -6.37586550e+01 6 8.21887856e+01 -8.30408634e+01 8.12205200e+01 | 8.21887856e+01 -8.30408634e+01 8.12205200e+01 7 -7.31712086e+01 9.52199368e+01 7.47466196e+01 | -7.31712086e+01 9.52199368e+01 7.47466196e+01 8 -3.78361226e+01 -5.71588635e+01 -9.22084845e+01 | -3.78361226e+01 -5.71588635e+01 -9.22084845e+01 9 2.88185455e+01 4.49797901e+01 -6.37586550e+01 | 2.88185455e+01 4.49797901e+01 -6.37586550e+01 10 8.21887856e+01 -8.30408634e+01 8.12205200e+01 | 8.21887856e+01 -8.30408634e+01 8.12205200e+01 11 -7.31712086e+01 9.52199368e+01 7.47466196e+01 | -7.31712086e+01 9.52199368e+01 7.47466196e+01 12 -3.78361226e+01 -5.71588635e+01 -9.22084845e+01 | -3.78361226e+01 -5.71588635e+01 -9.22084845e+01 13 2.88185455e+01 4.49797901e+01 -6.37586550e+01 | 2.88185455e+01 4.49797901e+01 -6.37586550e+01 14 8.21887856e+01 -8.30408634e+01 8.12205200e+01 | 8.21887856e+01 -8.30408634e+01 8.12205200e+01 15 -7.31712086e+01 9.52199368e+01 7.47466196e+01 | -7.31712086e+01 9.52199368e+01 7.47466196e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TFT (Configuration in file "config-W-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)) = 164.79597120170362 2^p V(r_1,...,r_N) = 164.79597120170354 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 -1.27512472e+01 -6.85152035e+01 -1.04860177e+01 | -1.27512472e+01 -6.85152035e+01 -1.04860177e+01 1 -3.25357891e+01 5.56386833e+01 1.48876526e+01 | -3.25357891e+01 5.56386833e+01 1.48876526e+01 2 6.14990641e+01 -7.20103091e+01 9.07736143e+00 | 6.14990641e+01 -7.20103091e+01 9.07736143e+00 3 -1.62120279e+01 8.48868293e+01 -1.34789963e+01 | -1.62120279e+01 8.48868293e+01 -1.34789963e+01 4 -1.27512472e+01 -6.85152035e+01 -1.04860177e+01 | -1.27512472e+01 -6.85152035e+01 -1.04860177e+01 5 -3.25357891e+01 5.56386833e+01 1.48876526e+01 | -3.25357891e+01 5.56386833e+01 1.48876526e+01 6 6.14990641e+01 -7.20103091e+01 9.07736143e+00 | 6.14990641e+01 -7.20103091e+01 9.07736143e+00 7 -1.62120279e+01 8.48868293e+01 -1.34789963e+01 | -1.62120279e+01 8.48868293e+01 -1.34789963e+01 8 -1.27512472e+01 -6.85152035e+01 -1.04860177e+01 | -1.27512472e+01 -6.85152035e+01 -1.04860177e+01 9 -3.25357891e+01 5.56386833e+01 1.48876526e+01 | -3.25357891e+01 5.56386833e+01 1.48876526e+01 10 6.14990641e+01 -7.20103091e+01 9.07736143e+00 | 6.14990641e+01 -7.20103091e+01 9.07736143e+00 11 -1.62120279e+01 8.48868293e+01 -1.34789963e+01 | -1.62120279e+01 8.48868293e+01 -1.34789963e+01 12 -1.27512472e+01 -6.85152035e+01 -1.04860177e+01 | -1.27512472e+01 -6.85152035e+01 -1.04860177e+01 13 -3.25357891e+01 5.56386833e+01 1.48876526e+01 | -3.25357891e+01 5.56386833e+01 1.48876526e+01 14 6.14990641e+01 -7.20103091e+01 9.07736143e+00 | 6.14990641e+01 -7.20103091e+01 9.07736143e+00 15 -1.62120279e+01 8.48868293e+01 -1.34789963e+01 | -1.62120279e+01 8.48868293e+01 -1.34789963e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TFF (Configuration in file "config-W-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)) = 16.256375914792976 2^p V(r_1,...,r_N) = 16.256375914792976 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 -6.97019021e+00 -3.31947912e+01 -3.37011003e+01 | -6.97019021e+00 -3.31947912e+01 -3.37011003e+01 1 -1.06148247e+01 2.20647355e+01 -5.54191630e+01 | -1.06148247e+01 2.20647355e+01 -5.54191630e+01 2 8.35981102e+00 -2.57346878e+01 3.43212069e+01 | 8.35981102e+00 -2.57346878e+01 3.43212069e+01 3 9.22520384e+00 3.68647435e+01 5.47990563e+01 | 9.22520384e+00 3.68647435e+01 5.47990563e+01 4 -6.97019021e+00 -3.31947912e+01 -3.37011003e+01 | -6.97019021e+00 -3.31947912e+01 -3.37011003e+01 5 -1.06148247e+01 2.20647355e+01 -5.54191630e+01 | -1.06148247e+01 2.20647355e+01 -5.54191630e+01 6 8.35981102e+00 -2.57346878e+01 3.43212069e+01 | 8.35981102e+00 -2.57346878e+01 3.43212069e+01 7 9.22520384e+00 3.68647435e+01 5.47990563e+01 | 9.22520384e+00 3.68647435e+01 5.47990563e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FTT (Configuration in file "config-W-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)) = 303.53633742017223 2^p V(r_1,...,r_N) = 303.53633742017195 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 -7.73858045e+01 6.06533877e+01 1.07219952e+02 | -7.73858045e+01 6.06533877e+01 1.07219952e+02 1 5.92750323e+01 -2.34112834e+01 3.78514515e+01 | 5.92750323e+01 -2.34112834e+01 3.78514515e+01 2 1.83765431e+02 1.15610979e+02 -1.02303249e+02 | 1.83765431e+02 1.15610979e+02 -1.02303249e+02 3 -1.65654658e+02 -1.52853083e+02 -4.27681539e+01 | -1.65654658e+02 -1.52853083e+02 -4.27681539e+01 4 -7.73858045e+01 6.06533877e+01 1.07219952e+02 | -7.73858045e+01 6.06533877e+01 1.07219952e+02 5 5.92750323e+01 -2.34112834e+01 3.78514515e+01 | 5.92750323e+01 -2.34112834e+01 3.78514515e+01 6 1.83765431e+02 1.15610979e+02 -1.02303249e+02 | 1.83765431e+02 1.15610979e+02 -1.02303249e+02 7 -1.65654658e+02 -1.52853083e+02 -4.27681539e+01 | -1.65654658e+02 -1.52853083e+02 -4.27681539e+01 8 -7.73858045e+01 6.06533877e+01 1.07219952e+02 | -7.73858045e+01 6.06533877e+01 1.07219952e+02 9 5.92750323e+01 -2.34112834e+01 3.78514515e+01 | 5.92750323e+01 -2.34112834e+01 3.78514515e+01 10 1.83765431e+02 1.15610979e+02 -1.02303249e+02 | 1.83765431e+02 1.15610979e+02 -1.02303249e+02 11 -1.65654658e+02 -1.52853083e+02 -4.27681539e+01 | -1.65654658e+02 -1.52853083e+02 -4.27681539e+01 12 -7.73858045e+01 6.06533877e+01 1.07219952e+02 | -7.73858045e+01 6.06533877e+01 1.07219952e+02 13 5.92750323e+01 -2.34112834e+01 3.78514515e+01 | 5.92750323e+01 -2.34112834e+01 3.78514515e+01 14 1.83765431e+02 1.15610979e+02 -1.02303249e+02 | 1.83765431e+02 1.15610979e+02 -1.02303249e+02 15 -1.65654658e+02 -1.52853083e+02 -4.27681539e+01 | -1.65654658e+02 -1.52853083e+02 -4.27681539e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FTF (Configuration in file "config-W-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)) = 18.85701977833868 2^p V(r_1,...,r_N) = 18.8570197783387 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 -2.08491025e+01 4.10252481e-01 -5.13392693e+01 | -2.08491025e+01 4.10252481e-01 -5.13392693e+01 1 4.43311918e+01 5.73790829e-01 -2.73987098e+01 | 4.43311918e+01 5.73790829e-01 -2.73987098e+01 2 3.03318228e+01 9.92747032e+00 3.46308985e+01 | 3.03318228e+01 9.92747032e+00 3.46308985e+01 3 -5.38139122e+01 -1.09115136e+01 4.41070806e+01 | -5.38139122e+01 -1.09115136e+01 4.41070806e+01 4 -2.08491025e+01 4.10252481e-01 -5.13392693e+01 | -2.08491025e+01 4.10252481e-01 -5.13392693e+01 5 4.43311918e+01 5.73790829e-01 -2.73987098e+01 | 4.43311918e+01 5.73790829e-01 -2.73987098e+01 6 3.03318228e+01 9.92747032e+00 3.46308985e+01 | 3.03318228e+01 9.92747032e+00 3.46308985e+01 7 -5.38139122e+01 -1.09115136e+01 4.41070806e+01 | -5.38139122e+01 -1.09115136e+01 4.41070806e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FFT (Configuration in file "config-W-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)) = 46.371333042577696 2^p V(r_1,...,r_N) = 46.37133304257769 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 -4.14223066e+01 -6.47190819e+01 -2.74607453e+01 | -4.14223066e+01 -6.47190819e+01 -2.74607453e+01 1 2.50696385e+01 3.60975522e+01 -4.50569800e+00 | 2.50696385e+01 3.60975522e+01 -4.50569800e+00 2 8.51387457e+01 -4.40302465e+01 2.19144547e+01 | 8.51387457e+01 -4.40302465e+01 2.19144547e+01 3 -6.87860776e+01 7.26517762e+01 1.00519886e+01 | -6.87860776e+01 7.26517762e+01 1.00519886e+01 4 -4.14223066e+01 -6.47190819e+01 -2.74607453e+01 | -4.14223066e+01 -6.47190819e+01 -2.74607453e+01 5 2.50696385e+01 3.60975522e+01 -4.50569800e+00 | 2.50696385e+01 3.60975522e+01 -4.50569800e+00 6 8.51387457e+01 -4.40302465e+01 2.19144547e+01 | 8.51387457e+01 -4.40302465e+01 2.19144547e+01 7 -6.87860776e+01 7.26517762e+01 1.00519886e+01 | -6.87860776e+01 7.26517762e+01 1.00519886e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ta W, PBC = TTT (Configuration in file "config-TaW-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)) = 934.8288139071125 2^p V(r_1,...,r_N) = 934.8288139071093 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.12921583e+01 -5.41601141e+01 -5.37209037e+01 | -9.12921583e+01 -5.41601141e+01 -5.37209037e+01 1 4.59932800e+01 3.02622851e+01 -2.65344236e+01 | 4.59932800e+01 3.02622851e+01 -2.65344236e+01 2 9.63532734e+01 -3.34757142e+01 -2.19866707e+01 | 9.63532734e+01 -3.34757142e+01 -2.19866707e+01 3 -5.10543950e+01 5.73735433e+01 1.02241998e+02 | -5.10543950e+01 5.73735433e+01 1.02241998e+02 4 -9.12921583e+01 -5.41601141e+01 -5.37209037e+01 | -9.12921583e+01 -5.41601141e+01 -5.37209037e+01 5 4.59932800e+01 3.02622851e+01 -2.65344236e+01 | 4.59932800e+01 3.02622851e+01 -2.65344236e+01 6 9.63532734e+01 -3.34757142e+01 -2.19866707e+01 | 9.63532734e+01 -3.34757142e+01 -2.19866707e+01 7 -5.10543950e+01 5.73735433e+01 1.02241998e+02 | -5.10543950e+01 5.73735433e+01 1.02241998e+02 8 -9.12921583e+01 -5.41601141e+01 -5.37209037e+01 | -9.12921583e+01 -5.41601141e+01 -5.37209037e+01 9 4.59932800e+01 3.02622851e+01 -2.65344236e+01 | 4.59932800e+01 3.02622851e+01 -2.65344236e+01 10 9.63532734e+01 -3.34757142e+01 -2.19866707e+01 | 9.63532734e+01 -3.34757142e+01 -2.19866707e+01 11 -5.10543950e+01 5.73735433e+01 1.02241998e+02 | -5.10543950e+01 5.73735433e+01 1.02241998e+02 12 -9.12921583e+01 -5.41601141e+01 -5.37209037e+01 | -9.12921583e+01 -5.41601141e+01 -5.37209037e+01 13 4.59932800e+01 3.02622851e+01 -2.65344236e+01 | 4.59932800e+01 3.02622851e+01 -2.65344236e+01 14 9.63532734e+01 -3.34757142e+01 -2.19866707e+01 | 9.63532734e+01 -3.34757142e+01 -2.19866707e+01 15 -5.10543950e+01 5.73735433e+01 1.02241998e+02 | -5.10543950e+01 5.73735433e+01 1.02241998e+02 16 -9.12921583e+01 -5.41601141e+01 -5.37209037e+01 | -9.12921583e+01 -5.41601141e+01 -5.37209037e+01 17 4.59932800e+01 3.02622851e+01 -2.65344236e+01 | 4.59932800e+01 3.02622851e+01 -2.65344236e+01 18 9.63532734e+01 -3.34757142e+01 -2.19866707e+01 | 9.63532734e+01 -3.34757142e+01 -2.19866707e+01 19 -5.10543950e+01 5.73735433e+01 1.02241998e+02 | -5.10543950e+01 5.73735433e+01 1.02241998e+02 20 -9.12921583e+01 -5.41601141e+01 -5.37209037e+01 | -9.12921583e+01 -5.41601141e+01 -5.37209037e+01 21 4.59932800e+01 3.02622851e+01 -2.65344236e+01 | 4.59932800e+01 3.02622851e+01 -2.65344236e+01 22 9.63532734e+01 -3.34757142e+01 -2.19866707e+01 | 9.63532734e+01 -3.34757142e+01 -2.19866707e+01 23 -5.10543950e+01 5.73735433e+01 1.02241998e+02 | -5.10543950e+01 5.73735433e+01 1.02241998e+02 24 -9.12921583e+01 -5.41601141e+01 -5.37209037e+01 | -9.12921583e+01 -5.41601141e+01 -5.37209037e+01 25 4.59932800e+01 3.02622851e+01 -2.65344236e+01 | 4.59932800e+01 3.02622851e+01 -2.65344236e+01 26 9.63532734e+01 -3.34757142e+01 -2.19866707e+01 | 9.63532734e+01 -3.34757142e+01 -2.19866707e+01 27 -5.10543950e+01 5.73735433e+01 1.02241998e+02 | -5.10543950e+01 5.73735433e+01 1.02241998e+02 28 -9.12921583e+01 -5.41601141e+01 -5.37209037e+01 | -9.12921583e+01 -5.41601141e+01 -5.37209037e+01 29 4.59932800e+01 3.02622851e+01 -2.65344236e+01 | 4.59932800e+01 3.02622851e+01 -2.65344236e+01 30 9.63532734e+01 -3.34757142e+01 -2.19866707e+01 | 9.63532734e+01 -3.34757142e+01 -2.19866707e+01 31 -5.10543950e+01 5.73735433e+01 1.02241998e+02 | -5.10543950e+01 5.73735433e+01 1.02241998e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ta W, PBC = TTF (Configuration in file "config-TaW-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)) = 318.28798054875637 2^p V(r_1,...,r_N) = 318.28798054875534 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 -2.94039021e+01 -9.14160874e+01 -6.74112077e+01 | -2.94039021e+01 -9.14160874e+01 -6.74112077e+01 1 2.84627488e+01 6.11709232e+01 -7.92015571e+01 | 2.84627488e+01 6.11709232e+01 -7.92015571e+01 2 9.96280293e+01 1.13286433e+02 7.30075536e+01 | 9.96280293e+01 1.13286433e+02 7.30075536e+01 3 -9.86868759e+01 -8.30412691e+01 7.36052112e+01 | -9.86868759e+01 -8.30412691e+01 7.36052112e+01 4 -2.94039021e+01 -9.14160874e+01 -6.74112077e+01 | -2.94039021e+01 -9.14160874e+01 -6.74112077e+01 5 2.84627488e+01 6.11709232e+01 -7.92015571e+01 | 2.84627488e+01 6.11709232e+01 -7.92015571e+01 6 9.96280293e+01 1.13286433e+02 7.30075536e+01 | 9.96280293e+01 1.13286433e+02 7.30075536e+01 7 -9.86868759e+01 -8.30412691e+01 7.36052112e+01 | -9.86868759e+01 -8.30412691e+01 7.36052112e+01 8 -2.94039021e+01 -9.14160874e+01 -6.74112077e+01 | -2.94039021e+01 -9.14160874e+01 -6.74112077e+01 9 2.84627488e+01 6.11709232e+01 -7.92015571e+01 | 2.84627488e+01 6.11709232e+01 -7.92015571e+01 10 9.96280293e+01 1.13286433e+02 7.30075536e+01 | 9.96280293e+01 1.13286433e+02 7.30075536e+01 11 -9.86868759e+01 -8.30412691e+01 7.36052112e+01 | -9.86868759e+01 -8.30412691e+01 7.36052112e+01 12 -2.94039021e+01 -9.14160874e+01 -6.74112077e+01 | -2.94039021e+01 -9.14160874e+01 -6.74112077e+01 13 2.84627488e+01 6.11709232e+01 -7.92015571e+01 | 2.84627488e+01 6.11709232e+01 -7.92015571e+01 14 9.96280293e+01 1.13286433e+02 7.30075536e+01 | 9.96280293e+01 1.13286433e+02 7.30075536e+01 15 -9.86868759e+01 -8.30412691e+01 7.36052112e+01 | -9.86868759e+01 -8.30412691e+01 7.36052112e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ta W, PBC = TFT (Configuration in file "config-TaW-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)) = 398.8330459143145 2^p V(r_1,...,r_N) = 398.8330459143161 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 -7.45051048e+01 -1.62639594e+02 5.29858327e+01 | -7.45051048e+01 -1.62639594e+02 5.29858327e+01 1 4.52003982e+01 1.04395870e+02 -6.47071044e+00 | 4.52003982e+01 1.04395870e+02 -6.47071044e+00 2 1.40930130e+02 -1.82312744e+02 -2.59951506e+01 | 1.40930130e+02 -1.82312744e+02 -2.59951506e+01 3 -1.11625423e+02 2.40556468e+02 -2.05199717e+01 | -1.11625423e+02 2.40556468e+02 -2.05199717e+01 4 -7.45051048e+01 -1.62639594e+02 5.29858327e+01 | -7.45051048e+01 -1.62639594e+02 5.29858327e+01 5 4.52003982e+01 1.04395870e+02 -6.47071044e+00 | 4.52003982e+01 1.04395870e+02 -6.47071044e+00 6 1.40930130e+02 -1.82312744e+02 -2.59951506e+01 | 1.40930130e+02 -1.82312744e+02 -2.59951506e+01 7 -1.11625423e+02 2.40556468e+02 -2.05199717e+01 | -1.11625423e+02 2.40556468e+02 -2.05199717e+01 8 -7.45051048e+01 -1.62639594e+02 5.29858327e+01 | -7.45051048e+01 -1.62639594e+02 5.29858327e+01 9 4.52003982e+01 1.04395870e+02 -6.47071044e+00 | 4.52003982e+01 1.04395870e+02 -6.47071044e+00 10 1.40930130e+02 -1.82312744e+02 -2.59951506e+01 | 1.40930130e+02 -1.82312744e+02 -2.59951506e+01 11 -1.11625423e+02 2.40556468e+02 -2.05199717e+01 | -1.11625423e+02 2.40556468e+02 -2.05199717e+01 12 -7.45051048e+01 -1.62639594e+02 5.29858327e+01 | -7.45051048e+01 -1.62639594e+02 5.29858327e+01 13 4.52003982e+01 1.04395870e+02 -6.47071044e+00 | 4.52003982e+01 1.04395870e+02 -6.47071044e+00 14 1.40930130e+02 -1.82312744e+02 -2.59951506e+01 | 1.40930130e+02 -1.82312744e+02 -2.59951506e+01 15 -1.11625423e+02 2.40556468e+02 -2.05199717e+01 | -1.11625423e+02 2.40556468e+02 -2.05199717e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ta W, PBC = TFF (Configuration in file "config-TaW-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)) = 56.562136734141404 2^p V(r_1,...,r_N) = 56.56213673414138 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 5.40199551e+01 -1.01835333e+02 -4.98822455e+01 | 5.40199551e+01 -1.01835333e+02 -4.98822455e+01 1 -5.59803285e+01 9.61577394e+01 -4.24289970e+01 | -5.59803285e+01 9.61577394e+01 -4.24289970e+01 2 4.73780555e+01 -8.48856630e+01 6.19904218e+01 | 4.73780555e+01 -8.48856630e+01 6.19904218e+01 3 -4.54176820e+01 9.05632563e+01 3.03208207e+01 | -4.54176820e+01 9.05632563e+01 3.03208207e+01 4 5.40199551e+01 -1.01835333e+02 -4.98822455e+01 | 5.40199551e+01 -1.01835333e+02 -4.98822455e+01 5 -5.59803285e+01 9.61577394e+01 -4.24289970e+01 | -5.59803285e+01 9.61577394e+01 -4.24289970e+01 6 4.73780555e+01 -8.48856630e+01 6.19904218e+01 | 4.73780555e+01 -8.48856630e+01 6.19904218e+01 7 -4.54176820e+01 9.05632563e+01 3.03208207e+01 | -4.54176820e+01 9.05632563e+01 3.03208207e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ta W, PBC = FTT (Configuration in file "config-TaW-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)) = 354.4772695936758 2^p V(r_1,...,r_N) = 354.4772695936763 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 -1.89309240e+02 7.61507054e+01 1.76148801e+00 | -1.89309240e+02 7.61507054e+01 1.76148801e+00 1 2.33445665e+02 -5.96493017e+01 -4.69937620e+01 | 2.33445665e+02 -5.96493017e+01 -4.69937620e+01 2 1.35309912e+02 -2.29669061e+01 -1.70101658e+01 | 1.35309912e+02 -2.29669061e+01 -1.70101658e+01 3 -1.79446337e+02 6.46550243e+00 6.22424398e+01 | -1.79446337e+02 6.46550243e+00 6.22424398e+01 4 -1.89309240e+02 7.61507054e+01 1.76148801e+00 | -1.89309240e+02 7.61507054e+01 1.76148801e+00 5 2.33445665e+02 -5.96493017e+01 -4.69937620e+01 | 2.33445665e+02 -5.96493017e+01 -4.69937620e+01 6 1.35309912e+02 -2.29669061e+01 -1.70101658e+01 | 1.35309912e+02 -2.29669061e+01 -1.70101658e+01 7 -1.79446337e+02 6.46550243e+00 6.22424398e+01 | -1.79446337e+02 6.46550243e+00 6.22424398e+01 8 -1.89309240e+02 7.61507054e+01 1.76148801e+00 | -1.89309240e+02 7.61507054e+01 1.76148801e+00 9 2.33445665e+02 -5.96493017e+01 -4.69937620e+01 | 2.33445665e+02 -5.96493017e+01 -4.69937620e+01 10 1.35309912e+02 -2.29669061e+01 -1.70101658e+01 | 1.35309912e+02 -2.29669061e+01 -1.70101658e+01 11 -1.79446337e+02 6.46550243e+00 6.22424398e+01 | -1.79446337e+02 6.46550243e+00 6.22424398e+01 12 -1.89309240e+02 7.61507054e+01 1.76148801e+00 | -1.89309240e+02 7.61507054e+01 1.76148801e+00 13 2.33445665e+02 -5.96493017e+01 -4.69937620e+01 | 2.33445665e+02 -5.96493017e+01 -4.69937620e+01 14 1.35309912e+02 -2.29669061e+01 -1.70101658e+01 | 1.35309912e+02 -2.29669061e+01 -1.70101658e+01 15 -1.79446337e+02 6.46550243e+00 6.22424398e+01 | -1.79446337e+02 6.46550243e+00 6.22424398e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ta W, PBC = FTF (Configuration in file "config-TaW-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)) = 239.07006328492608 2^p V(r_1,...,r_N) = 239.07006328492594 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 -1.20172200e+02 -1.18404392e+02 -1.51769052e+02 | -1.20172200e+02 -1.18404392e+02 -1.51769052e+02 1 1.28377230e+02 5.91129478e+01 -9.65591002e+01 | 1.28377230e+02 5.91129478e+01 -9.65591002e+01 2 1.87217627e+02 -1.59634656e+02 1.24626001e+02 | 1.87217627e+02 -1.59634656e+02 1.24626001e+02 3 -1.95422657e+02 2.18926100e+02 1.23702151e+02 | -1.95422657e+02 2.18926100e+02 1.23702151e+02 4 -1.20172200e+02 -1.18404392e+02 -1.51769052e+02 | -1.20172200e+02 -1.18404392e+02 -1.51769052e+02 5 1.28377230e+02 5.91129478e+01 -9.65591002e+01 | 1.28377230e+02 5.91129478e+01 -9.65591002e+01 6 1.87217627e+02 -1.59634656e+02 1.24626001e+02 | 1.87217627e+02 -1.59634656e+02 1.24626001e+02 7 -1.95422657e+02 2.18926100e+02 1.23702151e+02 | -1.95422657e+02 2.18926100e+02 1.23702151e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ta W, PBC = FFT (Configuration in file "config-TaW-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)) = 99.29072847195081 2^p V(r_1,...,r_N) = 99.29072847195087 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 -1.43454707e+02 -6.86521775e+01 -4.83153026e+01 | -1.43454707e+02 -6.86521775e+01 -4.83153026e+01 1 1.03932654e+02 7.91805634e+01 -2.43971700e+01 | 1.03932654e+02 7.91805634e+01 -2.43971700e+01 2 1.37672982e+02 -9.65704707e+01 6.76889997e+01 | 1.37672982e+02 -9.65704707e+01 6.76889997e+01 3 -9.81509291e+01 8.60420848e+01 5.02347290e+00 | -9.81509291e+01 8.60420848e+01 5.02347290e+00 4 -1.43454707e+02 -6.86521775e+01 -4.83153026e+01 | -1.43454707e+02 -6.86521775e+01 -4.83153026e+01 5 1.03932654e+02 7.91805634e+01 -2.43971700e+01 | 1.03932654e+02 7.91805634e+01 -2.43971700e+01 6 1.37672982e+02 -9.65704707e+01 6.76889997e+01 | 1.37672982e+02 -9.65704707e+01 6.76889997e+01 7 -9.81509291e+01 8.60420848e+01 5.02347290e+00 | -9.81509291e+01 8.60420848e+01 5.02347290e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.