!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_000 Supported species : Cr Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTT (Configuration in file "config-Cr-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)) = 19.559961798053617 2^p V(r_1,...,r_N) = 19.559961798053696 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 4.87181563e+00 -5.01793728e+00 -1.19135657e+00 | 4.87181563e+00 -5.01793728e+00 -1.19135657e+00 1 -6.99613834e+00 2.72119157e+00 -1.54001521e+00 | -6.99613834e+00 2.72119157e+00 -1.54001521e+00 2 -1.94564606e+00 -1.07604875e+00 -1.12850242e+00 | -1.94564606e+00 -1.07604875e+00 -1.12850242e+00 3 4.06996877e+00 3.37279446e+00 3.85987420e+00 | 4.06996877e+00 3.37279446e+00 3.85987420e+00 4 4.87181563e+00 -5.01793728e+00 -1.19135657e+00 | 4.87181563e+00 -5.01793728e+00 -1.19135657e+00 5 -6.99613834e+00 2.72119157e+00 -1.54001521e+00 | -6.99613834e+00 2.72119157e+00 -1.54001521e+00 6 -1.94564606e+00 -1.07604875e+00 -1.12850242e+00 | -1.94564606e+00 -1.07604875e+00 -1.12850242e+00 7 4.06996877e+00 3.37279446e+00 3.85987420e+00 | 4.06996877e+00 3.37279446e+00 3.85987420e+00 8 4.87181563e+00 -5.01793728e+00 -1.19135657e+00 | 4.87181563e+00 -5.01793728e+00 -1.19135657e+00 9 -6.99613834e+00 2.72119157e+00 -1.54001521e+00 | -6.99613834e+00 2.72119157e+00 -1.54001521e+00 10 -1.94564606e+00 -1.07604875e+00 -1.12850242e+00 | -1.94564606e+00 -1.07604875e+00 -1.12850242e+00 11 4.06996877e+00 3.37279446e+00 3.85987420e+00 | 4.06996877e+00 3.37279446e+00 3.85987420e+00 12 4.87181563e+00 -5.01793728e+00 -1.19135657e+00 | 4.87181563e+00 -5.01793728e+00 -1.19135657e+00 13 -6.99613834e+00 2.72119157e+00 -1.54001521e+00 | -6.99613834e+00 2.72119157e+00 -1.54001521e+00 14 -1.94564606e+00 -1.07604875e+00 -1.12850242e+00 | -1.94564606e+00 -1.07604875e+00 -1.12850242e+00 15 4.06996877e+00 3.37279446e+00 3.85987420e+00 | 4.06996877e+00 3.37279446e+00 3.85987420e+00 16 4.87181563e+00 -5.01793728e+00 -1.19135657e+00 | 4.87181563e+00 -5.01793728e+00 -1.19135657e+00 17 -6.99613834e+00 2.72119157e+00 -1.54001521e+00 | -6.99613834e+00 2.72119157e+00 -1.54001521e+00 18 -1.94564606e+00 -1.07604875e+00 -1.12850242e+00 | -1.94564606e+00 -1.07604875e+00 -1.12850242e+00 19 4.06996877e+00 3.37279446e+00 3.85987420e+00 | 4.06996877e+00 3.37279446e+00 3.85987420e+00 20 4.87181563e+00 -5.01793728e+00 -1.19135657e+00 | 4.87181563e+00 -5.01793728e+00 -1.19135657e+00 21 -6.99613834e+00 2.72119157e+00 -1.54001521e+00 | -6.99613834e+00 2.72119157e+00 -1.54001521e+00 22 -1.94564606e+00 -1.07604875e+00 -1.12850242e+00 | -1.94564606e+00 -1.07604875e+00 -1.12850242e+00 23 4.06996877e+00 3.37279446e+00 3.85987420e+00 | 4.06996877e+00 3.37279446e+00 3.85987420e+00 24 4.87181563e+00 -5.01793728e+00 -1.19135657e+00 | 4.87181563e+00 -5.01793728e+00 -1.19135657e+00 25 -6.99613834e+00 2.72119157e+00 -1.54001521e+00 | -6.99613834e+00 2.72119157e+00 -1.54001521e+00 26 -1.94564606e+00 -1.07604875e+00 -1.12850242e+00 | -1.94564606e+00 -1.07604875e+00 -1.12850242e+00 27 4.06996877e+00 3.37279446e+00 3.85987420e+00 | 4.06996877e+00 3.37279446e+00 3.85987420e+00 28 4.87181563e+00 -5.01793728e+00 -1.19135657e+00 | 4.87181563e+00 -5.01793728e+00 -1.19135657e+00 29 -6.99613834e+00 2.72119157e+00 -1.54001521e+00 | -6.99613834e+00 2.72119157e+00 -1.54001521e+00 30 -1.94564606e+00 -1.07604875e+00 -1.12850242e+00 | -1.94564606e+00 -1.07604875e+00 -1.12850242e+00 31 4.06996877e+00 3.37279446e+00 3.85987420e+00 | 4.06996877e+00 3.37279446e+00 3.85987420e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTF (Configuration in file "config-Cr-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)) = -1.8062054043203593 2^p V(r_1,...,r_N) = -1.8062054043203233 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 5.63214995e+00 5.16573330e+00 -1.14111067e+01 | 5.63214995e+00 5.16573330e+00 -1.14111067e+01 1 -7.89356461e+00 -2.43585154e+00 -1.30048183e+01 | -7.89356461e+00 -2.43585154e+00 -1.30048183e+01 2 -4.34725523e+00 -2.27970844e+00 1.06830499e+01 | -4.34725523e+00 -2.27970844e+00 1.06830499e+01 3 6.60866988e+00 -4.50173317e-01 1.37328751e+01 | 6.60866988e+00 -4.50173317e-01 1.37328751e+01 4 5.63214995e+00 5.16573330e+00 -1.14111067e+01 | 5.63214995e+00 5.16573330e+00 -1.14111067e+01 5 -7.89356461e+00 -2.43585154e+00 -1.30048183e+01 | -7.89356461e+00 -2.43585154e+00 -1.30048183e+01 6 -4.34725523e+00 -2.27970844e+00 1.06830499e+01 | -4.34725523e+00 -2.27970844e+00 1.06830499e+01 7 6.60866988e+00 -4.50173317e-01 1.37328751e+01 | 6.60866988e+00 -4.50173317e-01 1.37328751e+01 8 5.63214995e+00 5.16573330e+00 -1.14111067e+01 | 5.63214995e+00 5.16573330e+00 -1.14111067e+01 9 -7.89356461e+00 -2.43585154e+00 -1.30048183e+01 | -7.89356461e+00 -2.43585154e+00 -1.30048183e+01 10 -4.34725523e+00 -2.27970844e+00 1.06830499e+01 | -4.34725523e+00 -2.27970844e+00 1.06830499e+01 11 6.60866988e+00 -4.50173317e-01 1.37328751e+01 | 6.60866988e+00 -4.50173317e-01 1.37328751e+01 12 5.63214995e+00 5.16573330e+00 -1.14111067e+01 | 5.63214995e+00 5.16573330e+00 -1.14111067e+01 13 -7.89356461e+00 -2.43585154e+00 -1.30048183e+01 | -7.89356461e+00 -2.43585154e+00 -1.30048183e+01 14 -4.34725523e+00 -2.27970844e+00 1.06830499e+01 | -4.34725523e+00 -2.27970844e+00 1.06830499e+01 15 6.60866988e+00 -4.50173317e-01 1.37328751e+01 | 6.60866988e+00 -4.50173317e-01 1.37328751e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFT (Configuration in file "config-Cr-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)) = -2.4131840645832274 2^p V(r_1,...,r_N) = -2.4131840645832003 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 4.93894535e+00 -1.20737167e+01 -3.63378603e+00 | 4.93894535e+00 -1.20737167e+01 -3.63378603e+00 1 -5.68306261e+00 1.30564384e+01 -1.38982976e+00 | -5.68306261e+00 1.30564384e+01 -1.38982976e+00 2 -4.37208353e+00 -1.28197040e+01 2.73768119e+00 | -4.37208353e+00 -1.28197040e+01 2.73768119e+00 3 5.11620079e+00 1.18369823e+01 2.28593460e+00 | 5.11620079e+00 1.18369823e+01 2.28593460e+00 4 4.93894535e+00 -1.20737167e+01 -3.63378603e+00 | 4.93894535e+00 -1.20737167e+01 -3.63378603e+00 5 -5.68306261e+00 1.30564384e+01 -1.38982976e+00 | -5.68306261e+00 1.30564384e+01 -1.38982976e+00 6 -4.37208353e+00 -1.28197040e+01 2.73768119e+00 | -4.37208353e+00 -1.28197040e+01 2.73768119e+00 7 5.11620079e+00 1.18369823e+01 2.28593460e+00 | 5.11620079e+00 1.18369823e+01 2.28593460e+00 8 4.93894535e+00 -1.20737167e+01 -3.63378603e+00 | 4.93894535e+00 -1.20737167e+01 -3.63378603e+00 9 -5.68306261e+00 1.30564384e+01 -1.38982976e+00 | -5.68306261e+00 1.30564384e+01 -1.38982976e+00 10 -4.37208353e+00 -1.28197040e+01 2.73768119e+00 | -4.37208353e+00 -1.28197040e+01 2.73768119e+00 11 5.11620079e+00 1.18369823e+01 2.28593460e+00 | 5.11620079e+00 1.18369823e+01 2.28593460e+00 12 4.93894535e+00 -1.20737167e+01 -3.63378603e+00 | 4.93894535e+00 -1.20737167e+01 -3.63378603e+00 13 -5.68306261e+00 1.30564384e+01 -1.38982976e+00 | -5.68306261e+00 1.30564384e+01 -1.38982976e+00 14 -4.37208353e+00 -1.28197040e+01 2.73768119e+00 | -4.37208353e+00 -1.28197040e+01 2.73768119e+00 15 5.11620079e+00 1.18369823e+01 2.28593460e+00 | 5.11620079e+00 1.18369823e+01 2.28593460e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFF (Configuration in file "config-Cr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.374718683203541 2^p V(r_1,...,r_N) = -9.374718683203541 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 2.88258918e+00 -7.64775790e+00 -6.79397705e+00 | 2.88258918e+00 -7.64775790e+00 -6.79397705e+00 1 -2.64779396e+00 6.96516585e+00 -7.94070857e+00 | -2.64779396e+00 6.96516585e+00 -7.94070857e+00 2 -2.57268122e+00 -7.38508363e+00 7.14880905e+00 | -2.57268122e+00 -7.38508363e+00 7.14880905e+00 3 2.33788600e+00 8.06767568e+00 7.58587657e+00 | 2.33788600e+00 8.06767568e+00 7.58587657e+00 4 2.88258918e+00 -7.64775790e+00 -6.79397705e+00 | 2.88258918e+00 -7.64775790e+00 -6.79397705e+00 5 -2.64779396e+00 6.96516585e+00 -7.94070857e+00 | -2.64779396e+00 6.96516585e+00 -7.94070857e+00 6 -2.57268122e+00 -7.38508363e+00 7.14880905e+00 | -2.57268122e+00 -7.38508363e+00 7.14880905e+00 7 2.33788600e+00 8.06767568e+00 7.58587657e+00 | 2.33788600e+00 8.06767568e+00 7.58587657e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTT (Configuration in file "config-Cr-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)) = -3.663888566955566 2^p V(r_1,...,r_N) = -3.6638885669556256 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 -1.07791091e+01 -1.26229582e+00 -1.73624670e+00 | -1.07791091e+01 -1.26229582e+00 -1.73624670e+00 1 1.14021340e+01 -3.34901282e+00 1.58498650e+00 | 1.14021340e+01 -3.34901282e+00 1.58498650e+00 2 1.09296377e+01 4.60806465e+00 -3.58408984e+00 | 1.09296377e+01 4.60806465e+00 -3.58408984e+00 3 -1.15526625e+01 3.24399064e-03 3.73535005e+00 | -1.15526625e+01 3.24399064e-03 3.73535005e+00 4 -1.07791091e+01 -1.26229582e+00 -1.73624670e+00 | -1.07791091e+01 -1.26229582e+00 -1.73624670e+00 5 1.14021340e+01 -3.34901282e+00 1.58498650e+00 | 1.14021340e+01 -3.34901282e+00 1.58498650e+00 6 1.09296377e+01 4.60806465e+00 -3.58408984e+00 | 1.09296377e+01 4.60806465e+00 -3.58408984e+00 7 -1.15526625e+01 3.24399064e-03 3.73535005e+00 | -1.15526625e+01 3.24399064e-03 3.73535005e+00 8 -1.07791091e+01 -1.26229582e+00 -1.73624670e+00 | -1.07791091e+01 -1.26229582e+00 -1.73624670e+00 9 1.14021340e+01 -3.34901282e+00 1.58498650e+00 | 1.14021340e+01 -3.34901282e+00 1.58498650e+00 10 1.09296377e+01 4.60806465e+00 -3.58408984e+00 | 1.09296377e+01 4.60806465e+00 -3.58408984e+00 11 -1.15526625e+01 3.24399064e-03 3.73535005e+00 | -1.15526625e+01 3.24399064e-03 3.73535005e+00 12 -1.07791091e+01 -1.26229582e+00 -1.73624670e+00 | -1.07791091e+01 -1.26229582e+00 -1.73624670e+00 13 1.14021340e+01 -3.34901282e+00 1.58498650e+00 | 1.14021340e+01 -3.34901282e+00 1.58498650e+00 14 1.09296377e+01 4.60806465e+00 -3.58408984e+00 | 1.09296377e+01 4.60806465e+00 -3.58408984e+00 15 -1.15526625e+01 3.24399064e-03 3.73535005e+00 | -1.15526625e+01 3.24399064e-03 3.73535005e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTF (Configuration in file "config-Cr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.354793635386314 2^p V(r_1,...,r_N) = -3.3547936353863133 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 -1.17354948e+01 -3.72053408e+00 -9.06216481e+00 | -1.17354948e+01 -3.72053408e+00 -9.06216481e+00 1 1.07782023e+01 4.84550952e+00 -1.09633665e+01 | 1.07782023e+01 4.84550952e+00 -1.09633665e+01 2 9.29994533e+00 -1.79865465e+00 1.06452975e+01 | 9.29994533e+00 -1.79865465e+00 1.06452975e+01 3 -8.34265290e+00 6.73679214e-01 9.38023377e+00 | -8.34265290e+00 6.73679214e-01 9.38023377e+00 4 -1.17354948e+01 -3.72053408e+00 -9.06216481e+00 | -1.17354948e+01 -3.72053408e+00 -9.06216481e+00 5 1.07782023e+01 4.84550952e+00 -1.09633665e+01 | 1.07782023e+01 4.84550952e+00 -1.09633665e+01 6 9.29994533e+00 -1.79865465e+00 1.06452975e+01 | 9.29994533e+00 -1.79865465e+00 1.06452975e+01 7 -8.34265290e+00 6.73679214e-01 9.38023377e+00 | -8.34265290e+00 6.73679214e-01 9.38023377e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FFT (Configuration in file "config-Cr-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)) = -14.801089516112857 2^p V(r_1,...,r_N) = -14.801089516112853 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 -5.01644757e+00 -4.31326291e+00 1.22135503e+00 | -5.01644757e+00 -4.31326291e+00 1.22135503e+00 1 5.34259542e+00 5.08247819e+00 3.62195154e-01 | 5.34259542e+00 5.08247819e+00 3.62195154e-01 2 4.04187656e+00 -4.69655076e+00 -5.10755152e-01 | 4.04187656e+00 -4.69655076e+00 -5.10755152e-01 3 -4.36802441e+00 3.92733548e+00 -1.07279503e+00 | -4.36802441e+00 3.92733548e+00 -1.07279503e+00 4 -5.01644757e+00 -4.31326291e+00 1.22135503e+00 | -5.01644757e+00 -4.31326291e+00 1.22135503e+00 5 5.34259542e+00 5.08247819e+00 3.62195154e-01 | 5.34259542e+00 5.08247819e+00 3.62195154e-01 6 4.04187656e+00 -4.69655076e+00 -5.10755152e-01 | 4.04187656e+00 -4.69655076e+00 -5.10755152e-01 7 -4.36802441e+00 3.92733548e+00 -1.07279503e+00 | -4.36802441e+00 3.92733548e+00 -1.07279503e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-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)) = 20.112666702676332 2^p V(r_1,...,r_N) = 20.112666702676368 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 -2.02756218e+01 -3.67848919e+00 -1.15418762e+01 | -2.02756218e+01 -3.67848919e+00 -1.15418762e+01 1 8.22862555e+00 2.80060285e+00 -9.02081319e-01 | 8.22862555e+00 2.80060285e+00 -9.02081319e-01 2 1.66311538e+01 -3.95867175e+00 1.76287587e+01 | 1.66311538e+01 -3.95867175e+00 1.76287587e+01 3 -4.58415755e+00 4.83655809e+00 -5.18480118e+00 | -4.58415755e+00 4.83655809e+00 -5.18480118e+00 4 -2.02756218e+01 -3.67848919e+00 -1.15418762e+01 | -2.02756218e+01 -3.67848919e+00 -1.15418762e+01 5 8.22862555e+00 2.80060285e+00 -9.02081319e-01 | 8.22862555e+00 2.80060285e+00 -9.02081319e-01 6 1.66311538e+01 -3.95867175e+00 1.76287587e+01 | 1.66311538e+01 -3.95867175e+00 1.76287587e+01 7 -4.58415755e+00 4.83655809e+00 -5.18480118e+00 | -4.58415755e+00 4.83655809e+00 -5.18480118e+00 8 -2.02756218e+01 -3.67848919e+00 -1.15418762e+01 | -2.02756218e+01 -3.67848919e+00 -1.15418762e+01 9 8.22862555e+00 2.80060285e+00 -9.02081319e-01 | 8.22862555e+00 2.80060285e+00 -9.02081319e-01 10 1.66311538e+01 -3.95867175e+00 1.76287587e+01 | 1.66311538e+01 -3.95867175e+00 1.76287587e+01 11 -4.58415755e+00 4.83655809e+00 -5.18480118e+00 | -4.58415755e+00 4.83655809e+00 -5.18480118e+00 12 -2.02756218e+01 -3.67848919e+00 -1.15418762e+01 | -2.02756218e+01 -3.67848919e+00 -1.15418762e+01 13 8.22862555e+00 2.80060285e+00 -9.02081319e-01 | 8.22862555e+00 2.80060285e+00 -9.02081319e-01 14 1.66311538e+01 -3.95867175e+00 1.76287587e+01 | 1.66311538e+01 -3.95867175e+00 1.76287587e+01 15 -4.58415755e+00 4.83655809e+00 -5.18480118e+00 | -4.58415755e+00 4.83655809e+00 -5.18480118e+00 16 -2.02756218e+01 -3.67848919e+00 -1.15418762e+01 | -2.02756218e+01 -3.67848919e+00 -1.15418762e+01 17 8.22862555e+00 2.80060285e+00 -9.02081319e-01 | 8.22862555e+00 2.80060285e+00 -9.02081319e-01 18 1.66311538e+01 -3.95867175e+00 1.76287587e+01 | 1.66311538e+01 -3.95867175e+00 1.76287587e+01 19 -4.58415755e+00 4.83655809e+00 -5.18480118e+00 | -4.58415755e+00 4.83655809e+00 -5.18480118e+00 20 -2.02756218e+01 -3.67848919e+00 -1.15418762e+01 | -2.02756218e+01 -3.67848919e+00 -1.15418762e+01 21 8.22862555e+00 2.80060285e+00 -9.02081319e-01 | 8.22862555e+00 2.80060285e+00 -9.02081319e-01 22 1.66311538e+01 -3.95867175e+00 1.76287587e+01 | 1.66311538e+01 -3.95867175e+00 1.76287587e+01 23 -4.58415755e+00 4.83655809e+00 -5.18480118e+00 | -4.58415755e+00 4.83655809e+00 -5.18480118e+00 24 -2.02756218e+01 -3.67848919e+00 -1.15418762e+01 | -2.02756218e+01 -3.67848919e+00 -1.15418762e+01 25 8.22862555e+00 2.80060285e+00 -9.02081319e-01 | 8.22862555e+00 2.80060285e+00 -9.02081319e-01 26 1.66311538e+01 -3.95867175e+00 1.76287587e+01 | 1.66311538e+01 -3.95867175e+00 1.76287587e+01 27 -4.58415755e+00 4.83655809e+00 -5.18480118e+00 | -4.58415755e+00 4.83655809e+00 -5.18480118e+00 28 -2.02756218e+01 -3.67848919e+00 -1.15418762e+01 | -2.02756218e+01 -3.67848919e+00 -1.15418762e+01 29 8.22862555e+00 2.80060285e+00 -9.02081319e-01 | 8.22862555e+00 2.80060285e+00 -9.02081319e-01 30 1.66311538e+01 -3.95867175e+00 1.76287587e+01 | 1.66311538e+01 -3.95867175e+00 1.76287587e+01 31 -4.58415755e+00 4.83655809e+00 -5.18480118e+00 | -4.58415755e+00 4.83655809e+00 -5.18480118e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-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)) = 35.77299143491296 2^p V(r_1,...,r_N) = 35.77299143491301 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 1.83862421e+00 -1.57161284e+01 -2.13652356e+01 | 1.83862421e+00 -1.57161284e+01 -2.13652356e+01 1 -7.06939173e+00 1.80056620e+01 -2.49860471e+01 | -7.06939173e+00 1.80056620e+01 -2.49860471e+01 2 7.23921333e+00 -1.88439339e+01 2.28398865e+01 | 7.23921333e+00 -1.88439339e+01 2.28398865e+01 3 -2.00844581e+00 1.65544003e+01 2.35113963e+01 | -2.00844581e+00 1.65544003e+01 2.35113963e+01 4 1.83862421e+00 -1.57161284e+01 -2.13652356e+01 | 1.83862421e+00 -1.57161284e+01 -2.13652356e+01 5 -7.06939173e+00 1.80056620e+01 -2.49860471e+01 | -7.06939173e+00 1.80056620e+01 -2.49860471e+01 6 7.23921333e+00 -1.88439339e+01 2.28398865e+01 | 7.23921333e+00 -1.88439339e+01 2.28398865e+01 7 -2.00844581e+00 1.65544003e+01 2.35113963e+01 | -2.00844581e+00 1.65544003e+01 2.35113963e+01 8 1.83862421e+00 -1.57161284e+01 -2.13652356e+01 | 1.83862421e+00 -1.57161284e+01 -2.13652356e+01 9 -7.06939173e+00 1.80056620e+01 -2.49860471e+01 | -7.06939173e+00 1.80056620e+01 -2.49860471e+01 10 7.23921333e+00 -1.88439339e+01 2.28398865e+01 | 7.23921333e+00 -1.88439339e+01 2.28398865e+01 11 -2.00844581e+00 1.65544003e+01 2.35113963e+01 | -2.00844581e+00 1.65544003e+01 2.35113963e+01 12 1.83862421e+00 -1.57161284e+01 -2.13652356e+01 | 1.83862421e+00 -1.57161284e+01 -2.13652356e+01 13 -7.06939173e+00 1.80056620e+01 -2.49860471e+01 | -7.06939173e+00 1.80056620e+01 -2.49860471e+01 14 7.23921333e+00 -1.88439339e+01 2.28398865e+01 | 7.23921333e+00 -1.88439339e+01 2.28398865e+01 15 -2.00844581e+00 1.65544003e+01 2.35113963e+01 | -2.00844581e+00 1.65544003e+01 2.35113963e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-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)) = 63.22803696485229 2^p V(r_1,...,r_N) = 63.22803696485242 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 1.37309934e+01 -3.34881608e+01 -3.32145237e+01 | 1.37309934e+01 -3.34881608e+01 -3.32145237e+01 1 -4.77598608e+00 1.53749843e+01 -2.68284207e+00 | -4.77598608e+00 1.53749843e+01 -2.68284207e+00 2 -3.10281723e+01 -3.17844411e+01 1.26257265e+01 | -3.10281723e+01 -3.17844411e+01 1.26257265e+01 3 2.20731650e+01 4.98976176e+01 2.32716392e+01 | 2.20731650e+01 4.98976176e+01 2.32716392e+01 4 1.37309934e+01 -3.34881608e+01 -3.32145237e+01 | 1.37309934e+01 -3.34881608e+01 -3.32145237e+01 5 -4.77598608e+00 1.53749843e+01 -2.68284207e+00 | -4.77598608e+00 1.53749843e+01 -2.68284207e+00 6 -3.10281723e+01 -3.17844411e+01 1.26257265e+01 | -3.10281723e+01 -3.17844411e+01 1.26257265e+01 7 2.20731650e+01 4.98976176e+01 2.32716392e+01 | 2.20731650e+01 4.98976176e+01 2.32716392e+01 8 1.37309934e+01 -3.34881608e+01 -3.32145237e+01 | 1.37309934e+01 -3.34881608e+01 -3.32145237e+01 9 -4.77598608e+00 1.53749843e+01 -2.68284207e+00 | -4.77598608e+00 1.53749843e+01 -2.68284207e+00 10 -3.10281723e+01 -3.17844411e+01 1.26257265e+01 | -3.10281723e+01 -3.17844411e+01 1.26257265e+01 11 2.20731650e+01 4.98976176e+01 2.32716392e+01 | 2.20731650e+01 4.98976176e+01 2.32716392e+01 12 1.37309934e+01 -3.34881608e+01 -3.32145237e+01 | 1.37309934e+01 -3.34881608e+01 -3.32145237e+01 13 -4.77598608e+00 1.53749843e+01 -2.68284207e+00 | -4.77598608e+00 1.53749843e+01 -2.68284207e+00 14 -3.10281723e+01 -3.17844411e+01 1.26257265e+01 | -3.10281723e+01 -3.17844411e+01 1.26257265e+01 15 2.20731650e+01 4.98976176e+01 2.32716392e+01 | 2.20731650e+01 4.98976176e+01 2.32716392e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.409516613932949 2^p V(r_1,...,r_N) = -3.4095166139329525 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 5.28330855e+00 -1.35606911e+01 -7.51279900e+00 | 5.28330855e+00 -1.35606911e+01 -7.51279900e+00 1 -8.72605455e+00 1.07775729e+01 -1.21447597e+01 | -8.72605455e+00 1.07775729e+01 -1.21447597e+01 2 2.20756687e+00 -6.47936939e+00 7.02087533e+00 | 2.20756687e+00 -6.47936939e+00 7.02087533e+00 3 1.23517913e+00 9.26248756e+00 1.26366834e+01 | 1.23517913e+00 9.26248756e+00 1.26366834e+01 4 5.28330855e+00 -1.35606911e+01 -7.51279900e+00 | 5.28330855e+00 -1.35606911e+01 -7.51279900e+00 5 -8.72605455e+00 1.07775729e+01 -1.21447597e+01 | -8.72605455e+00 1.07775729e+01 -1.21447597e+01 6 2.20756687e+00 -6.47936939e+00 7.02087533e+00 | 2.20756687e+00 -6.47936939e+00 7.02087533e+00 7 1.23517913e+00 9.26248756e+00 1.26366834e+01 | 1.23517913e+00 9.26248756e+00 1.26366834e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-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)) = 30.562300762438927 2^p V(r_1,...,r_N) = 30.562300762438955 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 -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 | -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 1 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 | 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 2 2.18549483e+01 8.84193110e+00 1.75432283e+01 | 2.18549483e+01 8.84193110e+00 1.75432283e+01 3 -1.51592674e+01 6.59850213e+00 3.13795043e+00 | -1.51592674e+01 6.59850213e+00 3.13795043e+00 4 -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 | -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 5 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 | 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 6 2.18549483e+01 8.84193110e+00 1.75432283e+01 | 2.18549483e+01 8.84193110e+00 1.75432283e+01 7 -1.51592674e+01 6.59850213e+00 3.13795043e+00 | -1.51592674e+01 6.59850213e+00 3.13795043e+00 8 -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 | -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 9 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 | 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 10 2.18549483e+01 8.84193110e+00 1.75432283e+01 | 2.18549483e+01 8.84193110e+00 1.75432283e+01 11 -1.51592674e+01 6.59850213e+00 3.13795043e+00 | -1.51592674e+01 6.59850213e+00 3.13795043e+00 12 -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 | -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 13 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 | 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 14 2.18549483e+01 8.84193110e+00 1.75432283e+01 | 2.18549483e+01 8.84193110e+00 1.75432283e+01 15 -1.51592674e+01 6.59850213e+00 3.13795043e+00 | -1.51592674e+01 6.59850213e+00 3.13795043e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.007692652556258 2^p V(r_1,...,r_N) = -1.007692652556255 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.71375609e+00 -1.26665485e+01 -1.63479589e+01 | -8.71375609e+00 -1.26665485e+01 -1.63479589e+01 1 1.53597214e+01 5.10318760e+00 -5.93154033e+00 | 1.53597214e+01 5.10318760e+00 -5.93154033e+00 2 8.50953373e+00 1.18603001e+00 9.16171048e+00 | 8.50953373e+00 1.18603001e+00 9.16171048e+00 3 -1.51554990e+01 6.37733085e+00 1.31177888e+01 | -1.51554990e+01 6.37733085e+00 1.31177888e+01 4 -8.71375609e+00 -1.26665485e+01 -1.63479589e+01 | -8.71375609e+00 -1.26665485e+01 -1.63479589e+01 5 1.53597214e+01 5.10318760e+00 -5.93154033e+00 | 1.53597214e+01 5.10318760e+00 -5.93154033e+00 6 8.50953373e+00 1.18603001e+00 9.16171048e+00 | 8.50953373e+00 1.18603001e+00 9.16171048e+00 7 -1.51554990e+01 6.37733085e+00 1.31177888e+01 | -1.51554990e+01 6.37733085e+00 1.31177888e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.9722091618706016 2^p V(r_1,...,r_N) = 0.9722091618706045 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 -1.00619802e+01 -1.53080494e+01 -6.33938722e+00 | -1.00619802e+01 -1.53080494e+01 -6.33938722e+00 1 6.24838997e+00 8.90213172e+00 -2.01640915e+00 | 6.24838997e+00 8.90213172e+00 -2.01640915e+00 2 1.99602430e+01 -1.03365508e+01 5.78313581e+00 | 1.99602430e+01 -1.03365508e+01 5.78313581e+00 3 -1.61466528e+01 1.67424685e+01 2.57266057e+00 | -1.61466528e+01 1.67424685e+01 2.57266057e+00 4 -1.00619802e+01 -1.53080494e+01 -6.33938722e+00 | -1.00619802e+01 -1.53080494e+01 -6.33938722e+00 5 6.24838997e+00 8.90213172e+00 -2.01640915e+00 | 6.24838997e+00 8.90213172e+00 -2.01640915e+00 6 1.99602430e+01 -1.03365508e+01 5.78313581e+00 | 1.99602430e+01 -1.03365508e+01 5.78313581e+00 7 -1.61466528e+01 1.67424685e+01 2.57266057e+00 | -1.61466528e+01 1.67424685e+01 2.57266057e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = TTT (Configuration in file "config-CrFe-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)) = 82.8783213482779 2^p V(r_1,...,r_N) = 82.87832134827826 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 1.03421198e+01 -1.00801204e+01 1.01896907e+01 | 1.03421198e+01 -1.00801204e+01 1.01896907e+01 1 -1.23472657e+01 -1.16317141e+01 2.14606981e+01 | -1.23472657e+01 -1.16317141e+01 2.14606981e+01 2 -5.10416443e+00 1.29902785e+01 -2.22797972e+01 | -5.10416443e+00 1.29902785e+01 -2.22797972e+01 3 7.10931038e+00 8.72155608e+00 -9.37059156e+00 | 7.10931038e+00 8.72155608e+00 -9.37059156e+00 4 1.03421198e+01 -1.00801204e+01 1.01896907e+01 | 1.03421198e+01 -1.00801204e+01 1.01896907e+01 5 -1.23472657e+01 -1.16317141e+01 2.14606981e+01 | -1.23472657e+01 -1.16317141e+01 2.14606981e+01 6 -5.10416443e+00 1.29902785e+01 -2.22797972e+01 | -5.10416443e+00 1.29902785e+01 -2.22797972e+01 7 7.10931038e+00 8.72155608e+00 -9.37059156e+00 | 7.10931038e+00 8.72155608e+00 -9.37059156e+00 8 1.03421198e+01 -1.00801204e+01 1.01896907e+01 | 1.03421198e+01 -1.00801204e+01 1.01896907e+01 9 -1.23472657e+01 -1.16317141e+01 2.14606981e+01 | -1.23472657e+01 -1.16317141e+01 2.14606981e+01 10 -5.10416443e+00 1.29902785e+01 -2.22797972e+01 | -5.10416443e+00 1.29902785e+01 -2.22797972e+01 11 7.10931038e+00 8.72155608e+00 -9.37059156e+00 | 7.10931038e+00 8.72155608e+00 -9.37059156e+00 12 1.03421198e+01 -1.00801204e+01 1.01896907e+01 | 1.03421198e+01 -1.00801204e+01 1.01896907e+01 13 -1.23472657e+01 -1.16317141e+01 2.14606981e+01 | -1.23472657e+01 -1.16317141e+01 2.14606981e+01 14 -5.10416443e+00 1.29902785e+01 -2.22797972e+01 | -5.10416443e+00 1.29902785e+01 -2.22797972e+01 15 7.10931038e+00 8.72155608e+00 -9.37059156e+00 | 7.10931038e+00 8.72155608e+00 -9.37059156e+00 16 1.03421198e+01 -1.00801204e+01 1.01896907e+01 | 1.03421198e+01 -1.00801204e+01 1.01896907e+01 17 -1.23472657e+01 -1.16317141e+01 2.14606981e+01 | -1.23472657e+01 -1.16317141e+01 2.14606981e+01 18 -5.10416443e+00 1.29902785e+01 -2.22797972e+01 | -5.10416443e+00 1.29902785e+01 -2.22797972e+01 19 7.10931038e+00 8.72155608e+00 -9.37059156e+00 | 7.10931038e+00 8.72155608e+00 -9.37059156e+00 20 1.03421198e+01 -1.00801204e+01 1.01896907e+01 | 1.03421198e+01 -1.00801204e+01 1.01896907e+01 21 -1.23472657e+01 -1.16317141e+01 2.14606981e+01 | -1.23472657e+01 -1.16317141e+01 2.14606981e+01 22 -5.10416443e+00 1.29902785e+01 -2.22797972e+01 | -5.10416443e+00 1.29902785e+01 -2.22797972e+01 23 7.10931038e+00 8.72155608e+00 -9.37059156e+00 | 7.10931038e+00 8.72155608e+00 -9.37059156e+00 24 1.03421198e+01 -1.00801204e+01 1.01896907e+01 | 1.03421198e+01 -1.00801204e+01 1.01896907e+01 25 -1.23472657e+01 -1.16317141e+01 2.14606981e+01 | -1.23472657e+01 -1.16317141e+01 2.14606981e+01 26 -5.10416443e+00 1.29902785e+01 -2.22797972e+01 | -5.10416443e+00 1.29902785e+01 -2.22797972e+01 27 7.10931038e+00 8.72155608e+00 -9.37059156e+00 | 7.10931038e+00 8.72155608e+00 -9.37059156e+00 28 1.03421198e+01 -1.00801204e+01 1.01896907e+01 | 1.03421198e+01 -1.00801204e+01 1.01896907e+01 29 -1.23472657e+01 -1.16317141e+01 2.14606981e+01 | -1.23472657e+01 -1.16317141e+01 2.14606981e+01 30 -5.10416443e+00 1.29902785e+01 -2.22797972e+01 | -5.10416443e+00 1.29902785e+01 -2.22797972e+01 31 7.10931038e+00 8.72155608e+00 -9.37059156e+00 | 7.10931038e+00 8.72155608e+00 -9.37059156e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = TTF (Configuration in file "config-CrFe-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)) = -10.687529675128454 2^p V(r_1,...,r_N) = -10.687529675128424 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.75149640e+00 6.89090055e+00 -1.17851276e+01 | 8.75149640e+00 6.89090055e+00 -1.17851276e+01 1 -8.58312432e+00 -5.47967468e+00 -7.18117045e+00 | -8.58312432e+00 -5.47967468e+00 -7.18117045e+00 2 -3.32077900e+00 -8.84140044e-01 7.53211447e+00 | -3.32077900e+00 -8.84140044e-01 7.53211447e+00 3 3.15240691e+00 -5.27085833e-01 1.14341836e+01 | 3.15240691e+00 -5.27085833e-01 1.14341836e+01 4 8.75149640e+00 6.89090055e+00 -1.17851276e+01 | 8.75149640e+00 6.89090055e+00 -1.17851276e+01 5 -8.58312432e+00 -5.47967468e+00 -7.18117045e+00 | -8.58312432e+00 -5.47967468e+00 -7.18117045e+00 6 -3.32077900e+00 -8.84140044e-01 7.53211447e+00 | -3.32077900e+00 -8.84140044e-01 7.53211447e+00 7 3.15240691e+00 -5.27085833e-01 1.14341836e+01 | 3.15240691e+00 -5.27085833e-01 1.14341836e+01 8 8.75149640e+00 6.89090055e+00 -1.17851276e+01 | 8.75149640e+00 6.89090055e+00 -1.17851276e+01 9 -8.58312432e+00 -5.47967468e+00 -7.18117045e+00 | -8.58312432e+00 -5.47967468e+00 -7.18117045e+00 10 -3.32077900e+00 -8.84140044e-01 7.53211447e+00 | -3.32077900e+00 -8.84140044e-01 7.53211447e+00 11 3.15240691e+00 -5.27085833e-01 1.14341836e+01 | 3.15240691e+00 -5.27085833e-01 1.14341836e+01 12 8.75149640e+00 6.89090055e+00 -1.17851276e+01 | 8.75149640e+00 6.89090055e+00 -1.17851276e+01 13 -8.58312432e+00 -5.47967468e+00 -7.18117045e+00 | -8.58312432e+00 -5.47967468e+00 -7.18117045e+00 14 -3.32077900e+00 -8.84140044e-01 7.53211447e+00 | -3.32077900e+00 -8.84140044e-01 7.53211447e+00 15 3.15240691e+00 -5.27085833e-01 1.14341836e+01 | 3.15240691e+00 -5.27085833e-01 1.14341836e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = TFT (Configuration in file "config-CrFe-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)) = -7.2405528385634845 2^p V(r_1,...,r_N) = -7.2405528385634685 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 2.10542439e+00 -1.04378115e+01 -9.44150075e+00 | 2.10542439e+00 -1.04378115e+01 -9.44150075e+00 1 2.04503324e+00 9.47799984e+00 -6.02262709e+00 | 2.04503324e+00 9.47799984e+00 -6.02262709e+00 2 1.89125340e+00 -1.43312944e+01 7.88453938e+00 | 1.89125340e+00 -1.43312944e+01 7.88453938e+00 3 -6.04171103e+00 1.52911061e+01 7.57958847e+00 | -6.04171103e+00 1.52911061e+01 7.57958847e+00 4 2.10542439e+00 -1.04378115e+01 -9.44150075e+00 | 2.10542439e+00 -1.04378115e+01 -9.44150075e+00 5 2.04503324e+00 9.47799984e+00 -6.02262709e+00 | 2.04503324e+00 9.47799984e+00 -6.02262709e+00 6 1.89125340e+00 -1.43312944e+01 7.88453938e+00 | 1.89125340e+00 -1.43312944e+01 7.88453938e+00 7 -6.04171103e+00 1.52911061e+01 7.57958847e+00 | -6.04171103e+00 1.52911061e+01 7.57958847e+00 8 2.10542439e+00 -1.04378115e+01 -9.44150075e+00 | 2.10542439e+00 -1.04378115e+01 -9.44150075e+00 9 2.04503324e+00 9.47799984e+00 -6.02262709e+00 | 2.04503324e+00 9.47799984e+00 -6.02262709e+00 10 1.89125340e+00 -1.43312944e+01 7.88453938e+00 | 1.89125340e+00 -1.43312944e+01 7.88453938e+00 11 -6.04171103e+00 1.52911061e+01 7.57958847e+00 | -6.04171103e+00 1.52911061e+01 7.57958847e+00 12 2.10542439e+00 -1.04378115e+01 -9.44150075e+00 | 2.10542439e+00 -1.04378115e+01 -9.44150075e+00 13 2.04503324e+00 9.47799984e+00 -6.02262709e+00 | 2.04503324e+00 9.47799984e+00 -6.02262709e+00 14 1.89125340e+00 -1.43312944e+01 7.88453938e+00 | 1.89125340e+00 -1.43312944e+01 7.88453938e+00 15 -6.04171103e+00 1.52911061e+01 7.57958847e+00 | -6.04171103e+00 1.52911061e+01 7.57958847e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = TFF (Configuration in file "config-CrFe-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)) = 13.710468319219297 2^p V(r_1,...,r_N) = 13.710468319219313 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 -1.98848809e+01 -2.41486152e+01 -1.45675324e+01 | -1.98848809e+01 -2.41486152e+01 -1.45675324e+01 1 1.67255943e+01 2.96972228e+01 -2.27707621e+01 | 1.67255943e+01 2.96972228e+01 -2.27707621e+01 2 9.20694817e+00 -1.43831812e+01 2.61112263e+01 | 9.20694817e+00 -1.43831812e+01 2.61112263e+01 3 -6.04766155e+00 8.83457358e+00 1.12270682e+01 | -6.04766155e+00 8.83457358e+00 1.12270682e+01 4 -1.98848809e+01 -2.41486152e+01 -1.45675324e+01 | -1.98848809e+01 -2.41486152e+01 -1.45675324e+01 5 1.67255943e+01 2.96972228e+01 -2.27707621e+01 | 1.67255943e+01 2.96972228e+01 -2.27707621e+01 6 9.20694817e+00 -1.43831812e+01 2.61112263e+01 | 9.20694817e+00 -1.43831812e+01 2.61112263e+01 7 -6.04766155e+00 8.83457358e+00 1.12270682e+01 | -6.04766155e+00 8.83457358e+00 1.12270682e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = FTT (Configuration in file "config-CrFe-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)) = -16.28613828683533 2^p V(r_1,...,r_N) = -16.286138286835275 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 -6.01526249e+00 -3.81163335e+00 -2.20267713e+00 | -6.01526249e+00 -3.81163335e+00 -2.20267713e+00 1 7.15681845e+00 -9.49990024e+00 -1.22510377e+01 | 7.15681845e+00 -9.49990024e+00 -1.22510377e+01 2 6.21315907e+00 1.12559389e+01 1.10524098e+01 | 6.21315907e+00 1.12559389e+01 1.10524098e+01 3 -7.35471503e+00 2.05559466e+00 3.40130504e+00 | -7.35471503e+00 2.05559466e+00 3.40130504e+00 4 -6.01526249e+00 -3.81163335e+00 -2.20267713e+00 | -6.01526249e+00 -3.81163335e+00 -2.20267713e+00 5 7.15681845e+00 -9.49990024e+00 -1.22510377e+01 | 7.15681845e+00 -9.49990024e+00 -1.22510377e+01 6 6.21315907e+00 1.12559389e+01 1.10524098e+01 | 6.21315907e+00 1.12559389e+01 1.10524098e+01 7 -7.35471503e+00 2.05559466e+00 3.40130504e+00 | -7.35471503e+00 2.05559466e+00 3.40130504e+00 8 -6.01526249e+00 -3.81163335e+00 -2.20267713e+00 | -6.01526249e+00 -3.81163335e+00 -2.20267713e+00 9 7.15681845e+00 -9.49990024e+00 -1.22510377e+01 | 7.15681845e+00 -9.49990024e+00 -1.22510377e+01 10 6.21315907e+00 1.12559389e+01 1.10524098e+01 | 6.21315907e+00 1.12559389e+01 1.10524098e+01 11 -7.35471503e+00 2.05559466e+00 3.40130504e+00 | -7.35471503e+00 2.05559466e+00 3.40130504e+00 12 -6.01526249e+00 -3.81163335e+00 -2.20267713e+00 | -6.01526249e+00 -3.81163335e+00 -2.20267713e+00 13 7.15681845e+00 -9.49990024e+00 -1.22510377e+01 | 7.15681845e+00 -9.49990024e+00 -1.22510377e+01 14 6.21315907e+00 1.12559389e+01 1.10524098e+01 | 6.21315907e+00 1.12559389e+01 1.10524098e+01 15 -7.35471503e+00 2.05559466e+00 3.40130504e+00 | -7.35471503e+00 2.05559466e+00 3.40130504e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = FTF (Configuration in file "config-CrFe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.158201516990082 2^p V(r_1,...,r_N) = -3.1582015169900792 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 -1.09603508e+01 -6.65663256e+00 -1.28992619e+01 | -1.09603508e+01 -6.65663256e+00 -1.28992619e+01 1 7.71780905e+00 3.94592667e+00 -5.77691837e+00 | 7.71780905e+00 3.94592667e+00 -5.77691837e+00 2 1.35259076e+01 -7.91490200e+00 1.16329739e+01 | 1.35259076e+01 -7.91490200e+00 1.16329739e+01 3 -1.02833659e+01 1.06256079e+01 7.04320636e+00 | -1.02833659e+01 1.06256079e+01 7.04320636e+00 4 -1.09603508e+01 -6.65663256e+00 -1.28992619e+01 | -1.09603508e+01 -6.65663256e+00 -1.28992619e+01 5 7.71780905e+00 3.94592667e+00 -5.77691837e+00 | 7.71780905e+00 3.94592667e+00 -5.77691837e+00 6 1.35259076e+01 -7.91490200e+00 1.16329739e+01 | 1.35259076e+01 -7.91490200e+00 1.16329739e+01 7 -1.02833659e+01 1.06256079e+01 7.04320636e+00 | -1.02833659e+01 1.06256079e+01 7.04320636e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = FFT (Configuration in file "config-CrFe-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)) = -7.054839077125893 2^p V(r_1,...,r_N) = -7.054839077125893 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.70456866e+00 -4.03468722e+00 -2.45779390e+00 | -8.70456866e+00 -4.03468722e+00 -2.45779390e+00 1 7.93769466e+00 1.28106535e+01 -5.57808573e+00 | 7.93769466e+00 1.28106535e+01 -5.57808573e+00 2 7.04891815e+00 -1.41283665e+01 7.76651376e+00 | 7.04891815e+00 -1.41283665e+01 7.76651376e+00 3 -6.28204414e+00 5.35240013e+00 2.69365876e-01 | -6.28204414e+00 5.35240013e+00 2.69365876e-01 4 -8.70456866e+00 -4.03468722e+00 -2.45779390e+00 | -8.70456866e+00 -4.03468722e+00 -2.45779390e+00 5 7.93769466e+00 1.28106535e+01 -5.57808573e+00 | 7.93769466e+00 1.28106535e+01 -5.57808573e+00 6 7.04891815e+00 -1.41283665e+01 7.76651376e+00 | 7.04891815e+00 -1.41283665e+01 7.76651376e+00 7 -6.28204414e+00 5.35240013e+00 2.69365876e-01 | -6.28204414e+00 5.35240013e+00 2.69365876e-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.