!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_CaiYe_1996_AlCu__MO_942551040047_005 Supported species : Al Cu random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-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)) = 227.24566549227578 2^p V(r_1,...,r_N) = 227.2456654922755 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 1.39166623e+01 -2.94150905e+01 -9.09387420e+00 | 1.39166623e+01 -2.94150905e+01 -9.09387420e+00 1 -2.22807508e+01 2.34931741e+01 4.27518770e+00 | -2.22807508e+01 2.34931741e+01 4.27518770e+00 2 -3.75803102e+00 -1.79958489e+01 -6.92628486e+00 | -3.75803102e+00 -1.79958489e+01 -6.92628486e+00 3 1.21221195e+01 2.39177654e+01 1.17449714e+01 | 1.21221195e+01 2.39177654e+01 1.17449714e+01 4 1.39166623e+01 -2.94150905e+01 -9.09387420e+00 | 1.39166623e+01 -2.94150905e+01 -9.09387420e+00 5 -2.22807508e+01 2.34931741e+01 4.27518770e+00 | -2.22807508e+01 2.34931741e+01 4.27518770e+00 6 -3.75803102e+00 -1.79958489e+01 -6.92628486e+00 | -3.75803102e+00 -1.79958489e+01 -6.92628486e+00 7 1.21221195e+01 2.39177654e+01 1.17449714e+01 | 1.21221195e+01 2.39177654e+01 1.17449714e+01 8 1.39166623e+01 -2.94150905e+01 -9.09387420e+00 | 1.39166623e+01 -2.94150905e+01 -9.09387420e+00 9 -2.22807508e+01 2.34931741e+01 4.27518770e+00 | -2.22807508e+01 2.34931741e+01 4.27518770e+00 10 -3.75803102e+00 -1.79958489e+01 -6.92628486e+00 | -3.75803102e+00 -1.79958489e+01 -6.92628486e+00 11 1.21221195e+01 2.39177654e+01 1.17449714e+01 | 1.21221195e+01 2.39177654e+01 1.17449714e+01 12 1.39166623e+01 -2.94150905e+01 -9.09387420e+00 | 1.39166623e+01 -2.94150905e+01 -9.09387420e+00 13 -2.22807508e+01 2.34931741e+01 4.27518770e+00 | -2.22807508e+01 2.34931741e+01 4.27518770e+00 14 -3.75803102e+00 -1.79958489e+01 -6.92628486e+00 | -3.75803102e+00 -1.79958489e+01 -6.92628486e+00 15 1.21221195e+01 2.39177654e+01 1.17449714e+01 | 1.21221195e+01 2.39177654e+01 1.17449714e+01 16 1.39166623e+01 -2.94150905e+01 -9.09387420e+00 | 1.39166623e+01 -2.94150905e+01 -9.09387420e+00 17 -2.22807508e+01 2.34931741e+01 4.27518770e+00 | -2.22807508e+01 2.34931741e+01 4.27518770e+00 18 -3.75803102e+00 -1.79958489e+01 -6.92628486e+00 | -3.75803102e+00 -1.79958489e+01 -6.92628486e+00 19 1.21221195e+01 2.39177654e+01 1.17449714e+01 | 1.21221195e+01 2.39177654e+01 1.17449714e+01 20 1.39166623e+01 -2.94150905e+01 -9.09387420e+00 | 1.39166623e+01 -2.94150905e+01 -9.09387420e+00 21 -2.22807508e+01 2.34931741e+01 4.27518770e+00 | -2.22807508e+01 2.34931741e+01 4.27518770e+00 22 -3.75803102e+00 -1.79958489e+01 -6.92628486e+00 | -3.75803102e+00 -1.79958489e+01 -6.92628486e+00 23 1.21221195e+01 2.39177654e+01 1.17449714e+01 | 1.21221195e+01 2.39177654e+01 1.17449714e+01 24 1.39166623e+01 -2.94150905e+01 -9.09387420e+00 | 1.39166623e+01 -2.94150905e+01 -9.09387420e+00 25 -2.22807508e+01 2.34931741e+01 4.27518770e+00 | -2.22807508e+01 2.34931741e+01 4.27518770e+00 26 -3.75803102e+00 -1.79958489e+01 -6.92628486e+00 | -3.75803102e+00 -1.79958489e+01 -6.92628486e+00 27 1.21221195e+01 2.39177654e+01 1.17449714e+01 | 1.21221195e+01 2.39177654e+01 1.17449714e+01 28 1.39166623e+01 -2.94150905e+01 -9.09387420e+00 | 1.39166623e+01 -2.94150905e+01 -9.09387420e+00 29 -2.22807508e+01 2.34931741e+01 4.27518770e+00 | -2.22807508e+01 2.34931741e+01 4.27518770e+00 30 -3.75803102e+00 -1.79958489e+01 -6.92628486e+00 | -3.75803102e+00 -1.79958489e+01 -6.92628486e+00 31 1.21221195e+01 2.39177654e+01 1.17449714e+01 | 1.21221195e+01 2.39177654e+01 1.17449714e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-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)) = 90.7905771740489 2^p V(r_1,...,r_N) = 90.79057717404922 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 2.11595831e+01 2.86659727e+01 -2.65560279e+01 | 2.11595831e+01 2.86659727e+01 -2.65560279e+01 1 -2.70196257e+01 -1.46791483e+01 -2.58099791e+01 | -2.70196257e+01 -1.46791483e+01 -2.58099791e+01 2 -1.44034440e+01 -9.97693252e+00 1.91852164e+01 | -1.44034440e+01 -9.97693252e+00 1.91852164e+01 3 2.02634865e+01 -4.00989189e+00 3.31807905e+01 | 2.02634865e+01 -4.00989189e+00 3.31807905e+01 4 2.11595831e+01 2.86659727e+01 -2.65560279e+01 | 2.11595831e+01 2.86659727e+01 -2.65560279e+01 5 -2.70196257e+01 -1.46791483e+01 -2.58099791e+01 | -2.70196257e+01 -1.46791483e+01 -2.58099791e+01 6 -1.44034440e+01 -9.97693252e+00 1.91852164e+01 | -1.44034440e+01 -9.97693252e+00 1.91852164e+01 7 2.02634865e+01 -4.00989189e+00 3.31807905e+01 | 2.02634865e+01 -4.00989189e+00 3.31807905e+01 8 2.11595831e+01 2.86659727e+01 -2.65560279e+01 | 2.11595831e+01 2.86659727e+01 -2.65560279e+01 9 -2.70196257e+01 -1.46791483e+01 -2.58099791e+01 | -2.70196257e+01 -1.46791483e+01 -2.58099791e+01 10 -1.44034440e+01 -9.97693252e+00 1.91852164e+01 | -1.44034440e+01 -9.97693252e+00 1.91852164e+01 11 2.02634865e+01 -4.00989189e+00 3.31807905e+01 | 2.02634865e+01 -4.00989189e+00 3.31807905e+01 12 2.11595831e+01 2.86659727e+01 -2.65560279e+01 | 2.11595831e+01 2.86659727e+01 -2.65560279e+01 13 -2.70196257e+01 -1.46791483e+01 -2.58099791e+01 | -2.70196257e+01 -1.46791483e+01 -2.58099791e+01 14 -1.44034440e+01 -9.97693252e+00 1.91852164e+01 | -1.44034440e+01 -9.97693252e+00 1.91852164e+01 15 2.02634865e+01 -4.00989189e+00 3.31807905e+01 | 2.02634865e+01 -4.00989189e+00 3.31807905e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-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)) = 82.39644939298326 2^p V(r_1,...,r_N) = 82.39644939298337 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 1.23349042e+01 -2.49570730e+01 -1.32330614e+01 | 1.23349042e+01 -2.49570730e+01 -1.32330614e+01 1 -1.77403415e+01 2.27057864e+01 -3.23151061e+00 | -1.77403415e+01 2.27057864e+01 -3.23151061e+00 2 -1.75923761e+01 -2.73246662e+01 7.35860435e+00 | -1.75923761e+01 -2.73246662e+01 7.35860435e+00 3 2.29978134e+01 2.95759529e+01 9.10596767e+00 | 2.29978134e+01 2.95759529e+01 9.10596767e+00 4 1.23349042e+01 -2.49570730e+01 -1.32330614e+01 | 1.23349042e+01 -2.49570730e+01 -1.32330614e+01 5 -1.77403415e+01 2.27057864e+01 -3.23151061e+00 | -1.77403415e+01 2.27057864e+01 -3.23151061e+00 6 -1.75923761e+01 -2.73246662e+01 7.35860435e+00 | -1.75923761e+01 -2.73246662e+01 7.35860435e+00 7 2.29978134e+01 2.95759529e+01 9.10596767e+00 | 2.29978134e+01 2.95759529e+01 9.10596767e+00 8 1.23349042e+01 -2.49570730e+01 -1.32330614e+01 | 1.23349042e+01 -2.49570730e+01 -1.32330614e+01 9 -1.77403415e+01 2.27057864e+01 -3.23151061e+00 | -1.77403415e+01 2.27057864e+01 -3.23151061e+00 10 -1.75923761e+01 -2.73246662e+01 7.35860435e+00 | -1.75923761e+01 -2.73246662e+01 7.35860435e+00 11 2.29978134e+01 2.95759529e+01 9.10596767e+00 | 2.29978134e+01 2.95759529e+01 9.10596767e+00 12 1.23349042e+01 -2.49570730e+01 -1.32330614e+01 | 1.23349042e+01 -2.49570730e+01 -1.32330614e+01 13 -1.77403415e+01 2.27057864e+01 -3.23151061e+00 | -1.77403415e+01 2.27057864e+01 -3.23151061e+00 14 -1.75923761e+01 -2.73246662e+01 7.35860435e+00 | -1.75923761e+01 -2.73246662e+01 7.35860435e+00 15 2.29978134e+01 2.95759529e+01 9.10596767e+00 | 2.29978134e+01 2.95759529e+01 9.10596767e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-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)) = 24.470816803089164 2^p V(r_1,...,r_N) = 24.470816803089146 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 1.22789119e+01 -2.54305987e+01 -1.89141473e+01 | 1.22789119e+01 -2.54305987e+01 -1.89141473e+01 1 -1.46779072e+01 2.19952883e+01 -1.75934521e+01 | -1.46779072e+01 2.19952883e+01 -1.75934521e+01 2 -1.22735140e+01 -1.99897428e+01 1.83628053e+01 | -1.22735140e+01 -1.99897428e+01 1.83628053e+01 3 1.46725092e+01 2.34250533e+01 1.81447941e+01 | 1.46725092e+01 2.34250533e+01 1.81447941e+01 4 1.22789119e+01 -2.54305987e+01 -1.89141473e+01 | 1.22789119e+01 -2.54305987e+01 -1.89141473e+01 5 -1.46779072e+01 2.19952883e+01 -1.75934521e+01 | -1.46779072e+01 2.19952883e+01 -1.75934521e+01 6 -1.22735140e+01 -1.99897428e+01 1.83628053e+01 | -1.22735140e+01 -1.99897428e+01 1.83628053e+01 7 1.46725092e+01 2.34250533e+01 1.81447941e+01 | 1.46725092e+01 2.34250533e+01 1.81447941e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-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)) = 81.87296680743064 2^p V(r_1,...,r_N) = 81.87296680743071 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 -1.98345451e+01 2.32291947e-01 -5.79998819e+00 | -1.98345451e+01 2.32291947e-01 -5.79998819e+00 1 1.96471546e+01 -1.83598932e+01 1.24275360e+01 | 1.96471546e+01 -1.83598932e+01 1.24275360e+01 2 2.30258794e+01 2.11275679e+01 -1.82689510e+01 | 2.30258794e+01 2.11275679e+01 -1.82689510e+01 3 -2.28384889e+01 -2.99996659e+00 1.16414031e+01 | -2.28384889e+01 -2.99996659e+00 1.16414031e+01 4 -1.98345451e+01 2.32291947e-01 -5.79998819e+00 | -1.98345451e+01 2.32291947e-01 -5.79998819e+00 5 1.96471546e+01 -1.83598932e+01 1.24275360e+01 | 1.96471546e+01 -1.83598932e+01 1.24275360e+01 6 2.30258794e+01 2.11275679e+01 -1.82689510e+01 | 2.30258794e+01 2.11275679e+01 -1.82689510e+01 7 -2.28384889e+01 -2.99996659e+00 1.16414031e+01 | -2.28384889e+01 -2.99996659e+00 1.16414031e+01 8 -1.98345451e+01 2.32291947e-01 -5.79998819e+00 | -1.98345451e+01 2.32291947e-01 -5.79998819e+00 9 1.96471546e+01 -1.83598932e+01 1.24275360e+01 | 1.96471546e+01 -1.83598932e+01 1.24275360e+01 10 2.30258794e+01 2.11275679e+01 -1.82689510e+01 | 2.30258794e+01 2.11275679e+01 -1.82689510e+01 11 -2.28384889e+01 -2.99996659e+00 1.16414031e+01 | -2.28384889e+01 -2.99996659e+00 1.16414031e+01 12 -1.98345451e+01 2.32291947e-01 -5.79998819e+00 | -1.98345451e+01 2.32291947e-01 -5.79998819e+00 13 1.96471546e+01 -1.83598932e+01 1.24275360e+01 | 1.96471546e+01 -1.83598932e+01 1.24275360e+01 14 2.30258794e+01 2.11275679e+01 -1.82689510e+01 | 2.30258794e+01 2.11275679e+01 -1.82689510e+01 15 -2.28384889e+01 -2.99996659e+00 1.16414031e+01 | -2.28384889e+01 -2.99996659e+00 1.16414031e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-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)) = 33.578524499392444 2^p V(r_1,...,r_N) = 33.57852449939245 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 -3.06598987e+01 -2.68274173e+00 -2.58325823e+01 | -3.06598987e+01 -2.68274173e+00 -2.58325823e+01 1 2.02116096e+01 6.89855200e+00 -2.15918451e+01 | 2.02116096e+01 6.89855200e+00 -2.15918451e+01 2 3.10434391e+01 2.20833201e+00 2.76462648e+01 | 3.10434391e+01 2.20833201e+00 2.76462648e+01 3 -2.05951500e+01 -6.42414229e+00 1.97781625e+01 | -2.05951500e+01 -6.42414229e+00 1.97781625e+01 4 -3.06598987e+01 -2.68274173e+00 -2.58325823e+01 | -3.06598987e+01 -2.68274173e+00 -2.58325823e+01 5 2.02116096e+01 6.89855200e+00 -2.15918451e+01 | 2.02116096e+01 6.89855200e+00 -2.15918451e+01 6 3.10434391e+01 2.20833201e+00 2.76462648e+01 | 3.10434391e+01 2.20833201e+00 2.76462648e+01 7 -2.05951500e+01 -6.42414229e+00 1.97781625e+01 | -2.05951500e+01 -6.42414229e+00 1.97781625e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-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)) = 57.6196868497141 2^p V(r_1,...,r_N) = 57.61968684971409 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 -3.08837315e+01 -2.58802402e+01 1.68283778e+01 | -3.08837315e+01 -2.58802402e+01 1.68283778e+01 1 2.95901312e+01 2.53866746e+01 -1.55206847e+01 | 2.95901312e+01 2.53866746e+01 -1.55206847e+01 2 4.24922104e+01 -3.13281996e+01 -6.95517338e+00 | 4.24922104e+01 -3.13281996e+01 -6.95517338e+00 3 -4.11986101e+01 3.18217651e+01 5.64748029e+00 | -4.11986101e+01 3.18217651e+01 5.64748029e+00 4 -3.08837315e+01 -2.58802402e+01 1.68283778e+01 | -3.08837315e+01 -2.58802402e+01 1.68283778e+01 5 2.95901312e+01 2.53866746e+01 -1.55206847e+01 | 2.95901312e+01 2.53866746e+01 -1.55206847e+01 6 4.24922104e+01 -3.13281996e+01 -6.95517338e+00 | 4.24922104e+01 -3.13281996e+01 -6.95517338e+00 7 -4.11986101e+01 3.18217651e+01 5.64748029e+00 | -4.11986101e+01 3.18217651e+01 5.64748029e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-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)) = 46.722775451880224 2^p V(r_1,...,r_N) = 46.722775451880345 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 -8.39690549e+00 -1.66747906e+01 -2.08200119e+01 | -8.39690549e+00 -1.66747906e+01 -2.08200119e+01 1 1.00645191e+01 4.39767958e+00 -1.69611283e+01 | 1.00645191e+01 4.39767958e+00 -1.69611283e+01 2 8.64366309e+00 -4.56563923e+00 1.43460631e+01 | 8.64366309e+00 -4.56563923e+00 1.43460631e+01 3 -1.03112767e+01 1.68427503e+01 2.34350771e+01 | -1.03112767e+01 1.68427503e+01 2.34350771e+01 4 -8.39690549e+00 -1.66747906e+01 -2.08200119e+01 | -8.39690549e+00 -1.66747906e+01 -2.08200119e+01 5 1.00645191e+01 4.39767958e+00 -1.69611283e+01 | 1.00645191e+01 4.39767958e+00 -1.69611283e+01 6 8.64366309e+00 -4.56563923e+00 1.43460631e+01 | 8.64366309e+00 -4.56563923e+00 1.43460631e+01 7 -1.03112767e+01 1.68427503e+01 2.34350771e+01 | -1.03112767e+01 1.68427503e+01 2.34350771e+01 8 -8.39690549e+00 -1.66747906e+01 -2.08200119e+01 | -8.39690549e+00 -1.66747906e+01 -2.08200119e+01 9 1.00645191e+01 4.39767958e+00 -1.69611283e+01 | 1.00645191e+01 4.39767958e+00 -1.69611283e+01 10 8.64366309e+00 -4.56563923e+00 1.43460631e+01 | 8.64366309e+00 -4.56563923e+00 1.43460631e+01 11 -1.03112767e+01 1.68427503e+01 2.34350771e+01 | -1.03112767e+01 1.68427503e+01 2.34350771e+01 12 -8.39690549e+00 -1.66747906e+01 -2.08200119e+01 | -8.39690549e+00 -1.66747906e+01 -2.08200119e+01 13 1.00645191e+01 4.39767958e+00 -1.69611283e+01 | 1.00645191e+01 4.39767958e+00 -1.69611283e+01 14 8.64366309e+00 -4.56563923e+00 1.43460631e+01 | 8.64366309e+00 -4.56563923e+00 1.43460631e+01 15 -1.03112767e+01 1.68427503e+01 2.34350771e+01 | -1.03112767e+01 1.68427503e+01 2.34350771e+01 16 -8.39690549e+00 -1.66747906e+01 -2.08200119e+01 | -8.39690549e+00 -1.66747906e+01 -2.08200119e+01 17 1.00645191e+01 4.39767958e+00 -1.69611283e+01 | 1.00645191e+01 4.39767958e+00 -1.69611283e+01 18 8.64366309e+00 -4.56563923e+00 1.43460631e+01 | 8.64366309e+00 -4.56563923e+00 1.43460631e+01 19 -1.03112767e+01 1.68427503e+01 2.34350771e+01 | -1.03112767e+01 1.68427503e+01 2.34350771e+01 20 -8.39690549e+00 -1.66747906e+01 -2.08200119e+01 | -8.39690549e+00 -1.66747906e+01 -2.08200119e+01 21 1.00645191e+01 4.39767958e+00 -1.69611283e+01 | 1.00645191e+01 4.39767958e+00 -1.69611283e+01 22 8.64366309e+00 -4.56563923e+00 1.43460631e+01 | 8.64366309e+00 -4.56563923e+00 1.43460631e+01 23 -1.03112767e+01 1.68427503e+01 2.34350771e+01 | -1.03112767e+01 1.68427503e+01 2.34350771e+01 24 -8.39690549e+00 -1.66747906e+01 -2.08200119e+01 | -8.39690549e+00 -1.66747906e+01 -2.08200119e+01 25 1.00645191e+01 4.39767958e+00 -1.69611283e+01 | 1.00645191e+01 4.39767958e+00 -1.69611283e+01 26 8.64366309e+00 -4.56563923e+00 1.43460631e+01 | 8.64366309e+00 -4.56563923e+00 1.43460631e+01 27 -1.03112767e+01 1.68427503e+01 2.34350771e+01 | -1.03112767e+01 1.68427503e+01 2.34350771e+01 28 -8.39690549e+00 -1.66747906e+01 -2.08200119e+01 | -8.39690549e+00 -1.66747906e+01 -2.08200119e+01 29 1.00645191e+01 4.39767958e+00 -1.69611283e+01 | 1.00645191e+01 4.39767958e+00 -1.69611283e+01 30 8.64366309e+00 -4.56563923e+00 1.43460631e+01 | 8.64366309e+00 -4.56563923e+00 1.43460631e+01 31 -1.03112767e+01 1.68427503e+01 2.34350771e+01 | -1.03112767e+01 1.68427503e+01 2.34350771e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-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)) = 52.9954468250052 2^p V(r_1,...,r_N) = 52.99544682500478 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 -1.49278604e+01 3.09973445e+01 -3.81004974e+01 | -1.49278604e+01 3.09973445e+01 -3.81004974e+01 1 1.42427532e+01 -1.28707636e+01 -1.68358706e+01 | 1.42427532e+01 -1.28707636e+01 -1.68358706e+01 2 1.81523354e+01 1.49363244e+01 1.95133514e+01 | 1.81523354e+01 1.49363244e+01 1.95133514e+01 3 -1.74672283e+01 -3.30629053e+01 3.54230166e+01 | -1.74672283e+01 -3.30629053e+01 3.54230166e+01 4 -1.49278604e+01 3.09973445e+01 -3.81004974e+01 | -1.49278604e+01 3.09973445e+01 -3.81004974e+01 5 1.42427532e+01 -1.28707636e+01 -1.68358706e+01 | 1.42427532e+01 -1.28707636e+01 -1.68358706e+01 6 1.81523354e+01 1.49363244e+01 1.95133514e+01 | 1.81523354e+01 1.49363244e+01 1.95133514e+01 7 -1.74672283e+01 -3.30629053e+01 3.54230166e+01 | -1.74672283e+01 -3.30629053e+01 3.54230166e+01 8 -1.49278604e+01 3.09973445e+01 -3.81004974e+01 | -1.49278604e+01 3.09973445e+01 -3.81004974e+01 9 1.42427532e+01 -1.28707636e+01 -1.68358706e+01 | 1.42427532e+01 -1.28707636e+01 -1.68358706e+01 10 1.81523354e+01 1.49363244e+01 1.95133514e+01 | 1.81523354e+01 1.49363244e+01 1.95133514e+01 11 -1.74672283e+01 -3.30629053e+01 3.54230166e+01 | -1.74672283e+01 -3.30629053e+01 3.54230166e+01 12 -1.49278604e+01 3.09973445e+01 -3.81004974e+01 | -1.49278604e+01 3.09973445e+01 -3.81004974e+01 13 1.42427532e+01 -1.28707636e+01 -1.68358706e+01 | 1.42427532e+01 -1.28707636e+01 -1.68358706e+01 14 1.81523354e+01 1.49363244e+01 1.95133514e+01 | 1.81523354e+01 1.49363244e+01 1.95133514e+01 15 -1.74672283e+01 -3.30629053e+01 3.54230166e+01 | -1.74672283e+01 -3.30629053e+01 3.54230166e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-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)) = 31.034030865192744 2^p V(r_1,...,r_N) = 31.034030865192612 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 -1.24854393e+01 -1.39962608e+01 -1.02256526e+01 | -1.24854393e+01 -1.39962608e+01 -1.02256526e+01 1 -6.10433804e-01 2.34998044e+01 -2.24440800e+01 | -6.10433804e-01 2.34998044e+01 -2.24440800e+01 2 1.09280367e+01 -2.49539854e+01 2.10935541e+01 | 1.09280367e+01 -2.49539854e+01 2.10935541e+01 3 2.16783643e+00 1.54504417e+01 1.15761786e+01 | 2.16783643e+00 1.54504417e+01 1.15761786e+01 4 -1.24854393e+01 -1.39962608e+01 -1.02256526e+01 | -1.24854393e+01 -1.39962608e+01 -1.02256526e+01 5 -6.10433804e-01 2.34998044e+01 -2.24440800e+01 | -6.10433804e-01 2.34998044e+01 -2.24440800e+01 6 1.09280367e+01 -2.49539854e+01 2.10935541e+01 | 1.09280367e+01 -2.49539854e+01 2.10935541e+01 7 2.16783643e+00 1.54504417e+01 1.15761786e+01 | 2.16783643e+00 1.54504417e+01 1.15761786e+01 8 -1.24854393e+01 -1.39962608e+01 -1.02256526e+01 | -1.24854393e+01 -1.39962608e+01 -1.02256526e+01 9 -6.10433804e-01 2.34998044e+01 -2.24440800e+01 | -6.10433804e-01 2.34998044e+01 -2.24440800e+01 10 1.09280367e+01 -2.49539854e+01 2.10935541e+01 | 1.09280367e+01 -2.49539854e+01 2.10935541e+01 11 2.16783643e+00 1.54504417e+01 1.15761786e+01 | 2.16783643e+00 1.54504417e+01 1.15761786e+01 12 -1.24854393e+01 -1.39962608e+01 -1.02256526e+01 | -1.24854393e+01 -1.39962608e+01 -1.02256526e+01 13 -6.10433804e-01 2.34998044e+01 -2.24440800e+01 | -6.10433804e-01 2.34998044e+01 -2.24440800e+01 14 1.09280367e+01 -2.49539854e+01 2.10935541e+01 | 1.09280367e+01 -2.49539854e+01 2.10935541e+01 15 2.16783643e+00 1.54504417e+01 1.15761786e+01 | 2.16783643e+00 1.54504417e+01 1.15761786e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.1589608793939114 2^p V(r_1,...,r_N) = 0.1589608793939203 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 -1.63744444e+00 -1.09681625e+01 -1.30679209e+01 | -1.63744444e+00 -1.09681625e+01 -1.30679209e+01 1 -7.96859099e-01 5.85127111e+00 -6.13009277e+00 | -7.96859099e-01 5.85127111e+00 -6.13009277e+00 2 -9.94338747e+00 -1.66043297e+01 1.02196504e+01 | -9.94338747e+00 -1.66043297e+01 1.02196504e+01 3 1.23776910e+01 2.17212211e+01 8.97836325e+00 | 1.23776910e+01 2.17212211e+01 8.97836325e+00 4 -1.63744444e+00 -1.09681625e+01 -1.30679209e+01 | -1.63744444e+00 -1.09681625e+01 -1.30679209e+01 5 -7.96859099e-01 5.85127111e+00 -6.13009277e+00 | -7.96859099e-01 5.85127111e+00 -6.13009277e+00 6 -9.94338747e+00 -1.66043297e+01 1.02196504e+01 | -9.94338747e+00 -1.66043297e+01 1.02196504e+01 7 1.23776910e+01 2.17212211e+01 8.97836325e+00 | 1.23776910e+01 2.17212211e+01 8.97836325e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-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)) = 96.47138590448587 2^p V(r_1,...,r_N) = 96.4713859044857 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 -3.62964858e+01 -6.50918128e+00 2.88735533e+01 | -3.62964858e+01 -6.50918128e+00 2.88735533e+01 1 2.34862694e+01 1.61225577e+01 4.70783640e-01 | 2.34862694e+01 1.61225577e+01 4.70783640e-01 2 3.91603528e+01 -1.21937707e+01 -2.09790942e+01 | 3.91603528e+01 -1.21937707e+01 -2.09790942e+01 3 -2.63501365e+01 2.58039428e+00 -8.36524272e+00 | -2.63501365e+01 2.58039428e+00 -8.36524272e+00 4 -3.62964858e+01 -6.50918128e+00 2.88735533e+01 | -3.62964858e+01 -6.50918128e+00 2.88735533e+01 5 2.34862694e+01 1.61225577e+01 4.70783640e-01 | 2.34862694e+01 1.61225577e+01 4.70783640e-01 6 3.91603528e+01 -1.21937707e+01 -2.09790942e+01 | 3.91603528e+01 -1.21937707e+01 -2.09790942e+01 7 -2.63501365e+01 2.58039428e+00 -8.36524272e+00 | -2.63501365e+01 2.58039428e+00 -8.36524272e+00 8 -3.62964858e+01 -6.50918128e+00 2.88735533e+01 | -3.62964858e+01 -6.50918128e+00 2.88735533e+01 9 2.34862694e+01 1.61225577e+01 4.70783640e-01 | 2.34862694e+01 1.61225577e+01 4.70783640e-01 10 3.91603528e+01 -1.21937707e+01 -2.09790942e+01 | 3.91603528e+01 -1.21937707e+01 -2.09790942e+01 11 -2.63501365e+01 2.58039428e+00 -8.36524272e+00 | -2.63501365e+01 2.58039428e+00 -8.36524272e+00 12 -3.62964858e+01 -6.50918128e+00 2.88735533e+01 | -3.62964858e+01 -6.50918128e+00 2.88735533e+01 13 2.34862694e+01 1.61225577e+01 4.70783640e-01 | 2.34862694e+01 1.61225577e+01 4.70783640e-01 14 3.91603528e+01 -1.21937707e+01 -2.09790942e+01 | 3.91603528e+01 -1.21937707e+01 -2.09790942e+01 15 -2.63501365e+01 2.58039428e+00 -8.36524272e+00 | -2.63501365e+01 2.58039428e+00 -8.36524272e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12.868566654889376 2^p V(r_1,...,r_N) = 12.868566654889378 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 -2.70416110e+01 4.29923108e+00 -1.86762922e+01 | -2.70416110e+01 4.29923108e+00 -1.86762922e+01 1 1.11656975e+01 -9.83492936e+00 -1.91009199e+01 | 1.11656975e+01 -9.83492936e+00 -1.91009199e+01 2 2.67245530e+01 1.02786796e+01 2.41703375e+01 | 2.67245530e+01 1.02786796e+01 2.41703375e+01 3 -1.08486395e+01 -4.74298129e+00 1.36068747e+01 | -1.08486395e+01 -4.74298129e+00 1.36068747e+01 4 -2.70416110e+01 4.29923108e+00 -1.86762922e+01 | -2.70416110e+01 4.29923108e+00 -1.86762922e+01 5 1.11656975e+01 -9.83492936e+00 -1.91009199e+01 | 1.11656975e+01 -9.83492936e+00 -1.91009199e+01 6 2.67245530e+01 1.02786796e+01 2.41703375e+01 | 2.67245530e+01 1.02786796e+01 2.41703375e+01 7 -1.08486395e+01 -4.74298129e+00 1.36068747e+01 | -1.08486395e+01 -4.74298129e+00 1.36068747e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-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)) = 10.847356658507438 2^p V(r_1,...,r_N) = 10.847356658507461 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 -1.88995119e+01 -2.47404356e+01 -5.06058213e+00 | -1.88995119e+01 -2.47404356e+01 -5.06058213e+00 1 1.79274097e+01 2.38663060e+01 -7.84698774e+00 | 1.79274097e+01 2.38663060e+01 -7.84698774e+00 2 1.12394254e+01 -1.40877313e+01 1.09000795e+01 | 1.12394254e+01 -1.40877313e+01 1.09000795e+01 3 -1.02673232e+01 1.49618609e+01 2.00749041e+00 | -1.02673232e+01 1.49618609e+01 2.00749041e+00 4 -1.88995119e+01 -2.47404356e+01 -5.06058213e+00 | -1.88995119e+01 -2.47404356e+01 -5.06058213e+00 5 1.79274097e+01 2.38663060e+01 -7.84698774e+00 | 1.79274097e+01 2.38663060e+01 -7.84698774e+00 6 1.12394254e+01 -1.40877313e+01 1.09000795e+01 | 1.12394254e+01 -1.40877313e+01 1.09000795e+01 7 -1.02673232e+01 1.49618609e+01 2.00749041e+00 | -1.02673232e+01 1.49618609e+01 2.00749041e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = TTT (Configuration in file "config-AlCu-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)) = 106.18603034958026 2^p V(r_1,...,r_N) = 106.18603034958149 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 -1.83687435e+01 -2.25206641e+01 -1.06537471e+01 | -1.83687435e+01 -2.25206641e+01 -1.06537471e+01 1 2.52833258e+01 1.09293406e+01 -1.13851585e+01 | 2.52833258e+01 1.09293406e+01 -1.13851585e+01 2 1.02521227e+01 -4.54542153e-01 4.72699671e+00 | 1.02521227e+01 -4.54542153e-01 4.72699671e+00 3 -1.71667049e+01 1.20458657e+01 1.73119089e+01 | -1.71667049e+01 1.20458657e+01 1.73119089e+01 4 -1.83687435e+01 -2.25206641e+01 -1.06537471e+01 | -1.83687435e+01 -2.25206641e+01 -1.06537471e+01 5 2.52833258e+01 1.09293406e+01 -1.13851585e+01 | 2.52833258e+01 1.09293406e+01 -1.13851585e+01 6 1.02521227e+01 -4.54542153e-01 4.72699671e+00 | 1.02521227e+01 -4.54542153e-01 4.72699671e+00 7 -1.71667049e+01 1.20458657e+01 1.73119089e+01 | -1.71667049e+01 1.20458657e+01 1.73119089e+01 8 -1.83687435e+01 -2.25206641e+01 -1.06537471e+01 | -1.83687435e+01 -2.25206641e+01 -1.06537471e+01 9 2.52833258e+01 1.09293406e+01 -1.13851585e+01 | 2.52833258e+01 1.09293406e+01 -1.13851585e+01 10 1.02521227e+01 -4.54542153e-01 4.72699671e+00 | 1.02521227e+01 -4.54542153e-01 4.72699671e+00 11 -1.71667049e+01 1.20458657e+01 1.73119089e+01 | -1.71667049e+01 1.20458657e+01 1.73119089e+01 12 -1.83687435e+01 -2.25206641e+01 -1.06537471e+01 | -1.83687435e+01 -2.25206641e+01 -1.06537471e+01 13 2.52833258e+01 1.09293406e+01 -1.13851585e+01 | 2.52833258e+01 1.09293406e+01 -1.13851585e+01 14 1.02521227e+01 -4.54542153e-01 4.72699671e+00 | 1.02521227e+01 -4.54542153e-01 4.72699671e+00 15 -1.71667049e+01 1.20458657e+01 1.73119089e+01 | -1.71667049e+01 1.20458657e+01 1.73119089e+01 16 -1.83687435e+01 -2.25206641e+01 -1.06537471e+01 | -1.83687435e+01 -2.25206641e+01 -1.06537471e+01 17 2.52833258e+01 1.09293406e+01 -1.13851585e+01 | 2.52833258e+01 1.09293406e+01 -1.13851585e+01 18 1.02521227e+01 -4.54542153e-01 4.72699671e+00 | 1.02521227e+01 -4.54542153e-01 4.72699671e+00 19 -1.71667049e+01 1.20458657e+01 1.73119089e+01 | -1.71667049e+01 1.20458657e+01 1.73119089e+01 20 -1.83687435e+01 -2.25206641e+01 -1.06537471e+01 | -1.83687435e+01 -2.25206641e+01 -1.06537471e+01 21 2.52833258e+01 1.09293406e+01 -1.13851585e+01 | 2.52833258e+01 1.09293406e+01 -1.13851585e+01 22 1.02521227e+01 -4.54542153e-01 4.72699671e+00 | 1.02521227e+01 -4.54542153e-01 4.72699671e+00 23 -1.71667049e+01 1.20458657e+01 1.73119089e+01 | -1.71667049e+01 1.20458657e+01 1.73119089e+01 24 -1.83687435e+01 -2.25206641e+01 -1.06537471e+01 | -1.83687435e+01 -2.25206641e+01 -1.06537471e+01 25 2.52833258e+01 1.09293406e+01 -1.13851585e+01 | 2.52833258e+01 1.09293406e+01 -1.13851585e+01 26 1.02521227e+01 -4.54542153e-01 4.72699671e+00 | 1.02521227e+01 -4.54542153e-01 4.72699671e+00 27 -1.71667049e+01 1.20458657e+01 1.73119089e+01 | -1.71667049e+01 1.20458657e+01 1.73119089e+01 28 -1.83687435e+01 -2.25206641e+01 -1.06537471e+01 | -1.83687435e+01 -2.25206641e+01 -1.06537471e+01 29 2.52833258e+01 1.09293406e+01 -1.13851585e+01 | 2.52833258e+01 1.09293406e+01 -1.13851585e+01 30 1.02521227e+01 -4.54542153e-01 4.72699671e+00 | 1.02521227e+01 -4.54542153e-01 4.72699671e+00 31 -1.71667049e+01 1.20458657e+01 1.73119089e+01 | -1.71667049e+01 1.20458657e+01 1.73119089e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = TTF (Configuration in file "config-AlCu-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)) = 68.16547048255481 2^p V(r_1,...,r_N) = 68.16547048255484 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 1.44621756e+01 -1.73706620e+01 -2.97349730e+01 | 1.44621756e+01 -1.73706620e+01 -2.97349730e+01 1 -1.31727252e+01 3.69984355e+00 -2.32285485e+01 | -1.31727252e+01 3.69984355e+00 -2.32285485e+01 2 -2.08480596e+01 5.20033081e+00 2.02351014e+01 | -2.08480596e+01 5.20033081e+00 2.02351014e+01 3 1.95586092e+01 8.47048767e+00 3.27284201e+01 | 1.95586092e+01 8.47048767e+00 3.27284201e+01 4 1.44621756e+01 -1.73706620e+01 -2.97349730e+01 | 1.44621756e+01 -1.73706620e+01 -2.97349730e+01 5 -1.31727252e+01 3.69984355e+00 -2.32285485e+01 | -1.31727252e+01 3.69984355e+00 -2.32285485e+01 6 -2.08480596e+01 5.20033081e+00 2.02351014e+01 | -2.08480596e+01 5.20033081e+00 2.02351014e+01 7 1.95586092e+01 8.47048767e+00 3.27284201e+01 | 1.95586092e+01 8.47048767e+00 3.27284201e+01 8 1.44621756e+01 -1.73706620e+01 -2.97349730e+01 | 1.44621756e+01 -1.73706620e+01 -2.97349730e+01 9 -1.31727252e+01 3.69984355e+00 -2.32285485e+01 | -1.31727252e+01 3.69984355e+00 -2.32285485e+01 10 -2.08480596e+01 5.20033081e+00 2.02351014e+01 | -2.08480596e+01 5.20033081e+00 2.02351014e+01 11 1.95586092e+01 8.47048767e+00 3.27284201e+01 | 1.95586092e+01 8.47048767e+00 3.27284201e+01 12 1.44621756e+01 -1.73706620e+01 -2.97349730e+01 | 1.44621756e+01 -1.73706620e+01 -2.97349730e+01 13 -1.31727252e+01 3.69984355e+00 -2.32285485e+01 | -1.31727252e+01 3.69984355e+00 -2.32285485e+01 14 -2.08480596e+01 5.20033081e+00 2.02351014e+01 | -2.08480596e+01 5.20033081e+00 2.02351014e+01 15 1.95586092e+01 8.47048767e+00 3.27284201e+01 | 1.95586092e+01 8.47048767e+00 3.27284201e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = TFT (Configuration in file "config-AlCu-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)) = 17.71316309416387 2^p V(r_1,...,r_N) = 17.713163094163864 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 -1.22383434e+01 -2.16907417e+01 -2.66919095e+00 | -1.22383434e+01 -2.16907417e+01 -2.66919095e+00 1 1.26792683e+01 2.13776044e+01 1.56954149e-01 | 1.26792683e+01 2.13776044e+01 1.56954149e-01 2 3.34511071e+00 -1.37625556e+01 4.30983931e+00 | 3.34511071e+00 -1.37625556e+01 4.30983931e+00 3 -3.78603562e+00 1.40756930e+01 -1.79760251e+00 | -3.78603562e+00 1.40756930e+01 -1.79760251e+00 4 -1.22383434e+01 -2.16907417e+01 -2.66919095e+00 | -1.22383434e+01 -2.16907417e+01 -2.66919095e+00 5 1.26792683e+01 2.13776044e+01 1.56954149e-01 | 1.26792683e+01 2.13776044e+01 1.56954149e-01 6 3.34511071e+00 -1.37625556e+01 4.30983931e+00 | 3.34511071e+00 -1.37625556e+01 4.30983931e+00 7 -3.78603562e+00 1.40756930e+01 -1.79760251e+00 | -3.78603562e+00 1.40756930e+01 -1.79760251e+00 8 -1.22383434e+01 -2.16907417e+01 -2.66919095e+00 | -1.22383434e+01 -2.16907417e+01 -2.66919095e+00 9 1.26792683e+01 2.13776044e+01 1.56954149e-01 | 1.26792683e+01 2.13776044e+01 1.56954149e-01 10 3.34511071e+00 -1.37625556e+01 4.30983931e+00 | 3.34511071e+00 -1.37625556e+01 4.30983931e+00 11 -3.78603562e+00 1.40756930e+01 -1.79760251e+00 | -3.78603562e+00 1.40756930e+01 -1.79760251e+00 12 -1.22383434e+01 -2.16907417e+01 -2.66919095e+00 | -1.22383434e+01 -2.16907417e+01 -2.66919095e+00 13 1.26792683e+01 2.13776044e+01 1.56954149e-01 | 1.26792683e+01 2.13776044e+01 1.56954149e-01 14 3.34511071e+00 -1.37625556e+01 4.30983931e+00 | 3.34511071e+00 -1.37625556e+01 4.30983931e+00 15 -3.78603562e+00 1.40756930e+01 -1.79760251e+00 | -3.78603562e+00 1.40756930e+01 -1.79760251e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = TFF (Configuration in file "config-AlCu-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)) = 16.77674636761729 2^p V(r_1,...,r_N) = 16.77674636761731 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 1.30117573e+01 -1.52478777e+01 -1.77415941e+01 | 1.30117573e+01 -1.52478777e+01 -1.77415941e+01 1 -7.76522388e+00 2.03073576e+01 -2.13483699e+01 | -7.76522388e+00 2.03073576e+01 -2.13483699e+01 2 -1.51854484e+01 -2.41623681e+01 2.55038453e+01 | -1.51854484e+01 -2.41623681e+01 2.55038453e+01 3 9.93891499e+00 1.91028882e+01 1.35861187e+01 | 9.93891499e+00 1.91028882e+01 1.35861187e+01 4 1.30117573e+01 -1.52478777e+01 -1.77415941e+01 | 1.30117573e+01 -1.52478777e+01 -1.77415941e+01 5 -7.76522388e+00 2.03073576e+01 -2.13483699e+01 | -7.76522388e+00 2.03073576e+01 -2.13483699e+01 6 -1.51854484e+01 -2.41623681e+01 2.55038453e+01 | -1.51854484e+01 -2.41623681e+01 2.55038453e+01 7 9.93891499e+00 1.91028882e+01 1.35861187e+01 | 9.93891499e+00 1.91028882e+01 1.35861187e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = FTT (Configuration in file "config-AlCu-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)) = 137.38698576729996 2^p V(r_1,...,r_N) = 137.3869857673005 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 -5.46498457e+01 -1.82467276e+01 -4.77906210e+01 | -5.46498457e+01 -1.82467276e+01 -4.77906210e+01 1 4.08436888e+01 2.55566505e+01 -3.04372776e+01 | 4.08436888e+01 2.55566505e+01 -3.04372776e+01 2 4.59364544e+01 -1.94634110e+01 5.19413553e+01 | 4.59364544e+01 -1.94634110e+01 5.19413553e+01 3 -3.21302975e+01 1.21534880e+01 2.62865433e+01 | -3.21302975e+01 1.21534880e+01 2.62865433e+01 4 -5.46498457e+01 -1.82467276e+01 -4.77906210e+01 | -5.46498457e+01 -1.82467276e+01 -4.77906210e+01 5 4.08436888e+01 2.55566505e+01 -3.04372776e+01 | 4.08436888e+01 2.55566505e+01 -3.04372776e+01 6 4.59364544e+01 -1.94634110e+01 5.19413553e+01 | 4.59364544e+01 -1.94634110e+01 5.19413553e+01 7 -3.21302975e+01 1.21534880e+01 2.62865433e+01 | -3.21302975e+01 1.21534880e+01 2.62865433e+01 8 -5.46498457e+01 -1.82467276e+01 -4.77906210e+01 | -5.46498457e+01 -1.82467276e+01 -4.77906210e+01 9 4.08436888e+01 2.55566505e+01 -3.04372776e+01 | 4.08436888e+01 2.55566505e+01 -3.04372776e+01 10 4.59364544e+01 -1.94634110e+01 5.19413553e+01 | 4.59364544e+01 -1.94634110e+01 5.19413553e+01 11 -3.21302975e+01 1.21534880e+01 2.62865433e+01 | -3.21302975e+01 1.21534880e+01 2.62865433e+01 12 -5.46498457e+01 -1.82467276e+01 -4.77906210e+01 | -5.46498457e+01 -1.82467276e+01 -4.77906210e+01 13 4.08436888e+01 2.55566505e+01 -3.04372776e+01 | 4.08436888e+01 2.55566505e+01 -3.04372776e+01 14 4.59364544e+01 -1.94634110e+01 5.19413553e+01 | 4.59364544e+01 -1.94634110e+01 5.19413553e+01 15 -3.21302975e+01 1.21534880e+01 2.62865433e+01 | -3.21302975e+01 1.21534880e+01 2.62865433e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = FTF (Configuration in file "config-AlCu-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)) = 20.572740217410264 2^p V(r_1,...,r_N) = 20.572740217410264 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 -1.45751830e+01 -1.22404838e+01 -1.76602554e+01 | -1.45751830e+01 -1.22404838e+01 -1.76602554e+01 1 2.17383012e+01 6.34784819e+00 -1.93783047e+01 | 2.17383012e+01 6.34784819e+00 -1.93783047e+01 2 2.18296617e+01 -1.65221367e+01 1.58870878e+01 | 2.18296617e+01 -1.65221367e+01 1.58870878e+01 3 -2.89927800e+01 2.24147723e+01 2.11514723e+01 | -2.89927800e+01 2.24147723e+01 2.11514723e+01 4 -1.45751830e+01 -1.22404838e+01 -1.76602554e+01 | -1.45751830e+01 -1.22404838e+01 -1.76602554e+01 5 2.17383012e+01 6.34784819e+00 -1.93783047e+01 | 2.17383012e+01 6.34784819e+00 -1.93783047e+01 6 2.18296617e+01 -1.65221367e+01 1.58870878e+01 | 2.18296617e+01 -1.65221367e+01 1.58870878e+01 7 -2.89927800e+01 2.24147723e+01 2.11514723e+01 | -2.89927800e+01 2.24147723e+01 2.11514723e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = FFT (Configuration in file "config-AlCu-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)) = 3.506069300428261 2^p V(r_1,...,r_N) = 3.5060693004282557 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 -1.57466776e+01 -1.11775308e+01 -5.16245526e+00 | -1.57466776e+01 -1.11775308e+01 -5.16245526e+00 1 1.31831997e+01 1.45174727e+01 -5.61977588e+00 | 1.31831997e+01 1.45174727e+01 -5.61977588e+00 2 1.37830655e+01 -1.65062666e+01 1.00204945e+01 | 1.37830655e+01 -1.65062666e+01 1.00204945e+01 3 -1.12195876e+01 1.31663248e+01 7.61736648e-01 | -1.12195876e+01 1.31663248e+01 7.61736648e-01 4 -1.57466776e+01 -1.11775308e+01 -5.16245526e+00 | -1.57466776e+01 -1.11775308e+01 -5.16245526e+00 5 1.31831997e+01 1.45174727e+01 -5.61977588e+00 | 1.31831997e+01 1.45174727e+01 -5.61977588e+00 6 1.37830655e+01 -1.65062666e+01 1.00204945e+01 | 1.37830655e+01 -1.65062666e+01 1.00204945e+01 7 -1.12195876e+01 1.31663248e+01 7.61736648e-01 | -1.12195876e+01 1.31663248e+01 7.61736648e-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.