!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_GolaPastewka_2018_CuAu__MO_426403318662_000 Supported species : Au Cu random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTT (Configuration in file "config-Au-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)) = 22.10545712017941 2^p V(r_1,...,r_N) = 22.105457120179487 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 -6.64250477e-01 -8.67492788e+00 -4.71993221e+00 | -6.64250477e-01 -8.67492788e+00 -4.71993221e+00 1 4.13717417e+00 1.81023472e+01 1.27585099e+01 | 4.13717417e+00 1.81023472e+01 1.27585099e+01 2 7.63207117e+00 -1.16273242e+01 -6.22032605e+00 | 7.63207117e+00 -1.16273242e+01 -6.22032605e+00 3 -1.11049949e+01 2.19990488e+00 -1.81825167e+00 | -1.11049949e+01 2.19990488e+00 -1.81825167e+00 4 -6.64250477e-01 -8.67492788e+00 -4.71993221e+00 | -6.64250477e-01 -8.67492788e+00 -4.71993221e+00 5 4.13717417e+00 1.81023472e+01 1.27585099e+01 | 4.13717417e+00 1.81023472e+01 1.27585099e+01 6 7.63207117e+00 -1.16273242e+01 -6.22032605e+00 | 7.63207117e+00 -1.16273242e+01 -6.22032605e+00 7 -1.11049949e+01 2.19990488e+00 -1.81825167e+00 | -1.11049949e+01 2.19990488e+00 -1.81825167e+00 8 -6.64250477e-01 -8.67492788e+00 -4.71993221e+00 | -6.64250477e-01 -8.67492788e+00 -4.71993221e+00 9 4.13717417e+00 1.81023472e+01 1.27585099e+01 | 4.13717417e+00 1.81023472e+01 1.27585099e+01 10 7.63207117e+00 -1.16273242e+01 -6.22032605e+00 | 7.63207117e+00 -1.16273242e+01 -6.22032605e+00 11 -1.11049949e+01 2.19990488e+00 -1.81825167e+00 | -1.11049949e+01 2.19990488e+00 -1.81825167e+00 12 -6.64250477e-01 -8.67492788e+00 -4.71993221e+00 | -6.64250477e-01 -8.67492788e+00 -4.71993221e+00 13 4.13717417e+00 1.81023472e+01 1.27585099e+01 | 4.13717417e+00 1.81023472e+01 1.27585099e+01 14 7.63207117e+00 -1.16273242e+01 -6.22032605e+00 | 7.63207117e+00 -1.16273242e+01 -6.22032605e+00 15 -1.11049949e+01 2.19990488e+00 -1.81825167e+00 | -1.11049949e+01 2.19990488e+00 -1.81825167e+00 16 -6.64250477e-01 -8.67492788e+00 -4.71993221e+00 | -6.64250477e-01 -8.67492788e+00 -4.71993221e+00 17 4.13717417e+00 1.81023472e+01 1.27585099e+01 | 4.13717417e+00 1.81023472e+01 1.27585099e+01 18 7.63207117e+00 -1.16273242e+01 -6.22032605e+00 | 7.63207117e+00 -1.16273242e+01 -6.22032605e+00 19 -1.11049949e+01 2.19990488e+00 -1.81825167e+00 | -1.11049949e+01 2.19990488e+00 -1.81825167e+00 20 -6.64250477e-01 -8.67492788e+00 -4.71993221e+00 | -6.64250477e-01 -8.67492788e+00 -4.71993221e+00 21 4.13717417e+00 1.81023472e+01 1.27585099e+01 | 4.13717417e+00 1.81023472e+01 1.27585099e+01 22 7.63207117e+00 -1.16273242e+01 -6.22032605e+00 | 7.63207117e+00 -1.16273242e+01 -6.22032605e+00 23 -1.11049949e+01 2.19990488e+00 -1.81825167e+00 | -1.11049949e+01 2.19990488e+00 -1.81825167e+00 24 -6.64250477e-01 -8.67492788e+00 -4.71993221e+00 | -6.64250477e-01 -8.67492788e+00 -4.71993221e+00 25 4.13717417e+00 1.81023472e+01 1.27585099e+01 | 4.13717417e+00 1.81023472e+01 1.27585099e+01 26 7.63207117e+00 -1.16273242e+01 -6.22032605e+00 | 7.63207117e+00 -1.16273242e+01 -6.22032605e+00 27 -1.11049949e+01 2.19990488e+00 -1.81825167e+00 | -1.11049949e+01 2.19990488e+00 -1.81825167e+00 28 -6.64250477e-01 -8.67492788e+00 -4.71993221e+00 | -6.64250477e-01 -8.67492788e+00 -4.71993221e+00 29 4.13717417e+00 1.81023472e+01 1.27585099e+01 | 4.13717417e+00 1.81023472e+01 1.27585099e+01 30 7.63207117e+00 -1.16273242e+01 -6.22032605e+00 | 7.63207117e+00 -1.16273242e+01 -6.22032605e+00 31 -1.11049949e+01 2.19990488e+00 -1.81825167e+00 | -1.11049949e+01 2.19990488e+00 -1.81825167e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTF (Configuration in file "config-Au-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)) = 35.54237979708622 2^p V(r_1,...,r_N) = 35.54237979708616 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 -2.06846557e+01 1.40573192e+00 -3.51610727e+01 | -2.06846557e+01 1.40573192e+00 -3.51610727e+01 1 1.55466456e+01 -8.20105711e+00 -3.36686771e+01 | 1.55466456e+01 -8.20105711e+00 -3.36686771e+01 2 2.05725522e+01 4.39314038e+00 3.33291477e+01 | 2.05725522e+01 4.39314038e+00 3.33291477e+01 3 -1.54345420e+01 2.40218482e+00 3.55006021e+01 | -1.54345420e+01 2.40218482e+00 3.55006021e+01 4 -2.06846557e+01 1.40573192e+00 -3.51610727e+01 | -2.06846557e+01 1.40573192e+00 -3.51610727e+01 5 1.55466456e+01 -8.20105711e+00 -3.36686771e+01 | 1.55466456e+01 -8.20105711e+00 -3.36686771e+01 6 2.05725522e+01 4.39314038e+00 3.33291477e+01 | 2.05725522e+01 4.39314038e+00 3.33291477e+01 7 -1.54345420e+01 2.40218482e+00 3.55006021e+01 | -1.54345420e+01 2.40218482e+00 3.55006021e+01 8 -2.06846557e+01 1.40573192e+00 -3.51610727e+01 | -2.06846557e+01 1.40573192e+00 -3.51610727e+01 9 1.55466456e+01 -8.20105711e+00 -3.36686771e+01 | 1.55466456e+01 -8.20105711e+00 -3.36686771e+01 10 2.05725522e+01 4.39314038e+00 3.33291477e+01 | 2.05725522e+01 4.39314038e+00 3.33291477e+01 11 -1.54345420e+01 2.40218482e+00 3.55006021e+01 | -1.54345420e+01 2.40218482e+00 3.55006021e+01 12 -2.06846557e+01 1.40573192e+00 -3.51610727e+01 | -2.06846557e+01 1.40573192e+00 -3.51610727e+01 13 1.55466456e+01 -8.20105711e+00 -3.36686771e+01 | 1.55466456e+01 -8.20105711e+00 -3.36686771e+01 14 2.05725522e+01 4.39314038e+00 3.33291477e+01 | 2.05725522e+01 4.39314038e+00 3.33291477e+01 15 -1.54345420e+01 2.40218482e+00 3.55006021e+01 | -1.54345420e+01 2.40218482e+00 3.55006021e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFT (Configuration in file "config-Au-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 38.386466944833735 2^p V(r_1,...,r_N) = 38.386466944833735 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 -3.79613017e+00 -3.60696929e+01 2.34202200e+01 | -3.79613017e+00 -3.60696929e+01 2.34202200e+01 1 -1.54092659e+01 2.91752837e+01 1.50445829e+01 | -1.54092659e+01 2.91752837e+01 1.50445829e+01 2 1.50870155e+01 -3.05839180e+01 -1.64693174e+01 | 1.50870155e+01 -3.05839180e+01 -1.64693174e+01 3 4.11838048e+00 3.74783272e+01 -2.19954855e+01 | 4.11838048e+00 3.74783272e+01 -2.19954855e+01 4 -3.79613017e+00 -3.60696929e+01 2.34202200e+01 | -3.79613017e+00 -3.60696929e+01 2.34202200e+01 5 -1.54092659e+01 2.91752837e+01 1.50445829e+01 | -1.54092659e+01 2.91752837e+01 1.50445829e+01 6 1.50870155e+01 -3.05839180e+01 -1.64693174e+01 | 1.50870155e+01 -3.05839180e+01 -1.64693174e+01 7 4.11838048e+00 3.74783272e+01 -2.19954855e+01 | 4.11838048e+00 3.74783272e+01 -2.19954855e+01 8 -3.79613017e+00 -3.60696929e+01 2.34202200e+01 | -3.79613017e+00 -3.60696929e+01 2.34202200e+01 9 -1.54092659e+01 2.91752837e+01 1.50445829e+01 | -1.54092659e+01 2.91752837e+01 1.50445829e+01 10 1.50870155e+01 -3.05839180e+01 -1.64693174e+01 | 1.50870155e+01 -3.05839180e+01 -1.64693174e+01 11 4.11838048e+00 3.74783272e+01 -2.19954855e+01 | 4.11838048e+00 3.74783272e+01 -2.19954855e+01 12 -3.79613017e+00 -3.60696929e+01 2.34202200e+01 | -3.79613017e+00 -3.60696929e+01 2.34202200e+01 13 -1.54092659e+01 2.91752837e+01 1.50445829e+01 | -1.54092659e+01 2.91752837e+01 1.50445829e+01 14 1.50870155e+01 -3.05839180e+01 -1.64693174e+01 | 1.50870155e+01 -3.05839180e+01 -1.64693174e+01 15 4.11838048e+00 3.74783272e+01 -2.19954855e+01 | 4.11838048e+00 3.74783272e+01 -2.19954855e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFF (Configuration in file "config-Au-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)) = 45.57508132294493 2^p V(r_1,...,r_N) = 45.575081322944946 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 -1.10534454e+01 -5.13066022e+01 -5.56721733e+01 | -1.10534454e+01 -5.13066022e+01 -5.56721733e+01 1 1.69448847e+01 5.10370653e+01 -5.17224105e+01 | 1.69448847e+01 5.10370653e+01 -5.17224105e+01 2 1.17508997e+01 -5.45891204e+01 5.20776371e+01 | 1.17508997e+01 -5.45891204e+01 5.20776371e+01 3 -1.76423391e+01 5.48586573e+01 5.53169467e+01 | -1.76423391e+01 5.48586573e+01 5.53169467e+01 4 -1.10534454e+01 -5.13066022e+01 -5.56721733e+01 | -1.10534454e+01 -5.13066022e+01 -5.56721733e+01 5 1.69448847e+01 5.10370653e+01 -5.17224105e+01 | 1.69448847e+01 5.10370653e+01 -5.17224105e+01 6 1.17508997e+01 -5.45891204e+01 5.20776371e+01 | 1.17508997e+01 -5.45891204e+01 5.20776371e+01 7 -1.76423391e+01 5.48586573e+01 5.53169467e+01 | -1.76423391e+01 5.48586573e+01 5.53169467e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTT (Configuration in file "config-Au-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)) = 25.433397786907136 2^p V(r_1,...,r_N) = 25.433397786907157 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 -3.05392856e+01 2.75714349e+01 -2.08054230e-01 | -3.05392856e+01 2.75714349e+01 -2.08054230e-01 1 3.02599838e+01 -2.45784733e+01 -5.21783908e+00 | 3.02599838e+01 -2.45784733e+01 -5.21783908e+00 2 2.33935899e+01 1.77133413e+01 1.44725894e+01 | 2.33935899e+01 1.77133413e+01 1.44725894e+01 3 -2.31142881e+01 -2.07063029e+01 -9.04669612e+00 | -2.31142881e+01 -2.07063029e+01 -9.04669612e+00 4 -3.05392856e+01 2.75714349e+01 -2.08054230e-01 | -3.05392856e+01 2.75714349e+01 -2.08054230e-01 5 3.02599838e+01 -2.45784733e+01 -5.21783908e+00 | 3.02599838e+01 -2.45784733e+01 -5.21783908e+00 6 2.33935899e+01 1.77133413e+01 1.44725894e+01 | 2.33935899e+01 1.77133413e+01 1.44725894e+01 7 -2.31142881e+01 -2.07063029e+01 -9.04669612e+00 | -2.31142881e+01 -2.07063029e+01 -9.04669612e+00 8 -3.05392856e+01 2.75714349e+01 -2.08054230e-01 | -3.05392856e+01 2.75714349e+01 -2.08054230e-01 9 3.02599838e+01 -2.45784733e+01 -5.21783908e+00 | 3.02599838e+01 -2.45784733e+01 -5.21783908e+00 10 2.33935899e+01 1.77133413e+01 1.44725894e+01 | 2.33935899e+01 1.77133413e+01 1.44725894e+01 11 -2.31142881e+01 -2.07063029e+01 -9.04669612e+00 | -2.31142881e+01 -2.07063029e+01 -9.04669612e+00 12 -3.05392856e+01 2.75714349e+01 -2.08054230e-01 | -3.05392856e+01 2.75714349e+01 -2.08054230e-01 13 3.02599838e+01 -2.45784733e+01 -5.21783908e+00 | 3.02599838e+01 -2.45784733e+01 -5.21783908e+00 14 2.33935899e+01 1.77133413e+01 1.44725894e+01 | 2.33935899e+01 1.77133413e+01 1.44725894e+01 15 -2.31142881e+01 -2.07063029e+01 -9.04669612e+00 | -2.31142881e+01 -2.07063029e+01 -9.04669612e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTF (Configuration in file "config-Au-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)) = 36.22161088557033 2^p V(r_1,...,r_N) = 36.221610885570314 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 -5.30328542e+01 -8.74174526e+00 -5.40748707e+01 | -5.30328542e+01 -8.74174526e+00 -5.40748707e+01 1 4.64356990e+01 7.28816430e+00 -5.07726289e+01 | 4.64356990e+01 7.28816430e+00 -5.07726289e+01 2 5.22339892e+01 -1.06026213e+01 5.71886745e+01 | 5.22339892e+01 -1.06026213e+01 5.71886745e+01 3 -4.56368340e+01 1.20562022e+01 4.76588251e+01 | -4.56368340e+01 1.20562022e+01 4.76588251e+01 4 -5.30328542e+01 -8.74174526e+00 -5.40748707e+01 | -5.30328542e+01 -8.74174526e+00 -5.40748707e+01 5 4.64356990e+01 7.28816430e+00 -5.07726289e+01 | 4.64356990e+01 7.28816430e+00 -5.07726289e+01 6 5.22339892e+01 -1.06026213e+01 5.71886745e+01 | 5.22339892e+01 -1.06026213e+01 5.71886745e+01 7 -4.56368340e+01 1.20562022e+01 4.76588251e+01 | -4.56368340e+01 1.20562022e+01 4.76588251e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FFT (Configuration in file "config-Au-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)) = 26.334438246719603 2^p V(r_1,...,r_N) = 26.334438246719582 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 -4.40011440e+01 -5.01317350e+01 -1.59012351e+01 | -4.40011440e+01 -5.01317350e+01 -1.59012351e+01 1 4.34805901e+01 4.11786614e+01 -8.06107116e+00 | 4.34805901e+01 4.11786614e+01 -8.06107116e+00 2 4.42033109e+01 -4.17696866e+01 5.51702015e+00 | 4.42033109e+01 -4.17696866e+01 5.51702015e+00 3 -4.36827570e+01 5.07227602e+01 1.84452861e+01 | -4.36827570e+01 5.07227602e+01 1.84452861e+01 4 -4.40011440e+01 -5.01317350e+01 -1.59012351e+01 | -4.40011440e+01 -5.01317350e+01 -1.59012351e+01 5 4.34805901e+01 4.11786614e+01 -8.06107116e+00 | 4.34805901e+01 4.11786614e+01 -8.06107116e+00 6 4.42033109e+01 -4.17696866e+01 5.51702015e+00 | 4.42033109e+01 -4.17696866e+01 5.51702015e+00 7 -4.36827570e+01 5.07227602e+01 1.84452861e+01 | -4.36827570e+01 5.07227602e+01 1.84452861e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -60.49233195488562 2^p V(r_1,...,r_N) = -60.49233195488459 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 3.82093725e+00 7.52684564e+00 -9.31423752e+00 | 3.82093725e+00 7.52684564e+00 -9.31423752e+00 1 -4.16642269e+00 -5.37248613e+00 1.61100727e-02 | -4.16642269e+00 -5.37248613e+00 1.61100727e-02 2 -6.24618217e+00 7.70807046e+00 2.21879255e+00 | -6.24618217e+00 7.70807046e+00 2.21879255e+00 3 6.59166761e+00 -9.86242996e+00 7.07933490e+00 | 6.59166761e+00 -9.86242996e+00 7.07933490e+00 4 3.82093725e+00 7.52684564e+00 -9.31423752e+00 | 3.82093725e+00 7.52684564e+00 -9.31423752e+00 5 -4.16642269e+00 -5.37248613e+00 1.61100727e-02 | -4.16642269e+00 -5.37248613e+00 1.61100727e-02 6 -6.24618217e+00 7.70807046e+00 2.21879255e+00 | -6.24618217e+00 7.70807046e+00 2.21879255e+00 7 6.59166761e+00 -9.86242996e+00 7.07933490e+00 | 6.59166761e+00 -9.86242996e+00 7.07933490e+00 8 3.82093725e+00 7.52684564e+00 -9.31423752e+00 | 3.82093725e+00 7.52684564e+00 -9.31423752e+00 9 -4.16642269e+00 -5.37248613e+00 1.61100727e-02 | -4.16642269e+00 -5.37248613e+00 1.61100727e-02 10 -6.24618217e+00 7.70807046e+00 2.21879255e+00 | -6.24618217e+00 7.70807046e+00 2.21879255e+00 11 6.59166761e+00 -9.86242996e+00 7.07933490e+00 | 6.59166761e+00 -9.86242996e+00 7.07933490e+00 12 3.82093725e+00 7.52684564e+00 -9.31423752e+00 | 3.82093725e+00 7.52684564e+00 -9.31423752e+00 13 -4.16642269e+00 -5.37248613e+00 1.61100727e-02 | -4.16642269e+00 -5.37248613e+00 1.61100727e-02 14 -6.24618217e+00 7.70807046e+00 2.21879255e+00 | -6.24618217e+00 7.70807046e+00 2.21879255e+00 15 6.59166761e+00 -9.86242996e+00 7.07933490e+00 | 6.59166761e+00 -9.86242996e+00 7.07933490e+00 16 3.82093725e+00 7.52684564e+00 -9.31423752e+00 | 3.82093725e+00 7.52684564e+00 -9.31423752e+00 17 -4.16642269e+00 -5.37248613e+00 1.61100727e-02 | -4.16642269e+00 -5.37248613e+00 1.61100727e-02 18 -6.24618217e+00 7.70807046e+00 2.21879255e+00 | -6.24618217e+00 7.70807046e+00 2.21879255e+00 19 6.59166761e+00 -9.86242996e+00 7.07933490e+00 | 6.59166761e+00 -9.86242996e+00 7.07933490e+00 20 3.82093725e+00 7.52684564e+00 -9.31423752e+00 | 3.82093725e+00 7.52684564e+00 -9.31423752e+00 21 -4.16642269e+00 -5.37248613e+00 1.61100727e-02 | -4.16642269e+00 -5.37248613e+00 1.61100727e-02 22 -6.24618217e+00 7.70807046e+00 2.21879255e+00 | -6.24618217e+00 7.70807046e+00 2.21879255e+00 23 6.59166761e+00 -9.86242996e+00 7.07933490e+00 | 6.59166761e+00 -9.86242996e+00 7.07933490e+00 24 3.82093725e+00 7.52684564e+00 -9.31423752e+00 | 3.82093725e+00 7.52684564e+00 -9.31423752e+00 25 -4.16642269e+00 -5.37248613e+00 1.61100727e-02 | -4.16642269e+00 -5.37248613e+00 1.61100727e-02 26 -6.24618217e+00 7.70807046e+00 2.21879255e+00 | -6.24618217e+00 7.70807046e+00 2.21879255e+00 27 6.59166761e+00 -9.86242996e+00 7.07933490e+00 | 6.59166761e+00 -9.86242996e+00 7.07933490e+00 28 3.82093725e+00 7.52684564e+00 -9.31423752e+00 | 3.82093725e+00 7.52684564e+00 -9.31423752e+00 29 -4.16642269e+00 -5.37248613e+00 1.61100727e-02 | -4.16642269e+00 -5.37248613e+00 1.61100727e-02 30 -6.24618217e+00 7.70807046e+00 2.21879255e+00 | -6.24618217e+00 7.70807046e+00 2.21879255e+00 31 6.59166761e+00 -9.86242996e+00 7.07933490e+00 | 6.59166761e+00 -9.86242996e+00 7.07933490e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 28.665526347502365 2^p V(r_1,...,r_N) = 28.665526347502382 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 -1.15193537e+01 -1.97324612e+01 -1.29948951e+01 | -1.15193537e+01 -1.97324612e+01 -1.29948951e+01 1 9.35806466e+00 3.24303286e+01 -2.59908503e+01 | 9.35806466e+00 3.24303286e+01 -2.59908503e+01 2 -5.28738461e+00 -2.48775600e+01 2.78489507e+01 | -5.28738461e+00 -2.48775600e+01 2.78489507e+01 3 7.44867363e+00 1.21796927e+01 1.11367947e+01 | 7.44867363e+00 1.21796927e+01 1.11367947e+01 4 -1.15193537e+01 -1.97324612e+01 -1.29948951e+01 | -1.15193537e+01 -1.97324612e+01 -1.29948951e+01 5 9.35806466e+00 3.24303286e+01 -2.59908503e+01 | 9.35806466e+00 3.24303286e+01 -2.59908503e+01 6 -5.28738461e+00 -2.48775600e+01 2.78489507e+01 | -5.28738461e+00 -2.48775600e+01 2.78489507e+01 7 7.44867363e+00 1.21796927e+01 1.11367947e+01 | 7.44867363e+00 1.21796927e+01 1.11367947e+01 8 -1.15193537e+01 -1.97324612e+01 -1.29948951e+01 | -1.15193537e+01 -1.97324612e+01 -1.29948951e+01 9 9.35806466e+00 3.24303286e+01 -2.59908503e+01 | 9.35806466e+00 3.24303286e+01 -2.59908503e+01 10 -5.28738461e+00 -2.48775600e+01 2.78489507e+01 | -5.28738461e+00 -2.48775600e+01 2.78489507e+01 11 7.44867363e+00 1.21796927e+01 1.11367947e+01 | 7.44867363e+00 1.21796927e+01 1.11367947e+01 12 -1.15193537e+01 -1.97324612e+01 -1.29948951e+01 | -1.15193537e+01 -1.97324612e+01 -1.29948951e+01 13 9.35806466e+00 3.24303286e+01 -2.59908503e+01 | 9.35806466e+00 3.24303286e+01 -2.59908503e+01 14 -5.28738461e+00 -2.48775600e+01 2.78489507e+01 | -5.28738461e+00 -2.48775600e+01 2.78489507e+01 15 7.44867363e+00 1.21796927e+01 1.11367947e+01 | 7.44867363e+00 1.21796927e+01 1.11367947e+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)) = 96.56598137009752 2^p V(r_1,...,r_N) = 96.56598137009763 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 4.71338789e+01 -5.40218288e+01 6.22021065e+00 | 4.71338789e+01 -5.40218288e+01 6.22021065e+00 1 -5.95432831e+01 4.34456972e+01 2.32992414e+01 | -5.95432831e+01 4.34456972e+01 2.32992414e+01 2 -2.10981806e+01 -2.05628280e+01 7.24573939e+00 | -2.10981806e+01 -2.05628280e+01 7.24573939e+00 3 3.35075848e+01 3.11389597e+01 -3.67651915e+01 | 3.35075848e+01 3.11389597e+01 -3.67651915e+01 4 4.71338789e+01 -5.40218288e+01 6.22021065e+00 | 4.71338789e+01 -5.40218288e+01 6.22021065e+00 5 -5.95432831e+01 4.34456972e+01 2.32992414e+01 | -5.95432831e+01 4.34456972e+01 2.32992414e+01 6 -2.10981806e+01 -2.05628280e+01 7.24573939e+00 | -2.10981806e+01 -2.05628280e+01 7.24573939e+00 7 3.35075848e+01 3.11389597e+01 -3.67651915e+01 | 3.35075848e+01 3.11389597e+01 -3.67651915e+01 8 4.71338789e+01 -5.40218288e+01 6.22021065e+00 | 4.71338789e+01 -5.40218288e+01 6.22021065e+00 9 -5.95432831e+01 4.34456972e+01 2.32992414e+01 | -5.95432831e+01 4.34456972e+01 2.32992414e+01 10 -2.10981806e+01 -2.05628280e+01 7.24573939e+00 | -2.10981806e+01 -2.05628280e+01 7.24573939e+00 11 3.35075848e+01 3.11389597e+01 -3.67651915e+01 | 3.35075848e+01 3.11389597e+01 -3.67651915e+01 12 4.71338789e+01 -5.40218288e+01 6.22021065e+00 | 4.71338789e+01 -5.40218288e+01 6.22021065e+00 13 -5.95432831e+01 4.34456972e+01 2.32992414e+01 | -5.95432831e+01 4.34456972e+01 2.32992414e+01 14 -2.10981806e+01 -2.05628280e+01 7.24573939e+00 | -2.10981806e+01 -2.05628280e+01 7.24573939e+00 15 3.35075848e+01 3.11389597e+01 -3.67651915e+01 | 3.35075848e+01 3.11389597e+01 -3.67651915e+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)) = -10.18110661367768 2^p V(r_1,...,r_N) = -10.181106613677679 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 -2.06216872e-01 -6.49020316e+00 -7.07373704e+00 | -2.06216872e-01 -6.49020316e+00 -7.07373704e+00 1 -8.87948314e+00 4.48667077e+00 -1.14774969e+01 | -8.87948314e+00 4.48667077e+00 -1.14774969e+01 2 1.48929789e+00 -3.38129719e+00 4.87042059e+00 | 1.48929789e+00 -3.38129719e+00 4.87042059e+00 3 7.59640212e+00 5.38482958e+00 1.36808133e+01 | 7.59640212e+00 5.38482958e+00 1.36808133e+01 4 -2.06216872e-01 -6.49020316e+00 -7.07373704e+00 | -2.06216872e-01 -6.49020316e+00 -7.07373704e+00 5 -8.87948314e+00 4.48667077e+00 -1.14774969e+01 | -8.87948314e+00 4.48667077e+00 -1.14774969e+01 6 1.48929789e+00 -3.38129719e+00 4.87042059e+00 | 1.48929789e+00 -3.38129719e+00 4.87042059e+00 7 7.59640212e+00 5.38482958e+00 1.36808133e+01 | 7.59640212e+00 5.38482958e+00 1.36808133e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 39.19554730912863 2^p V(r_1,...,r_N) = 39.19554730912872 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 -1.46061668e+01 -5.24504286e-01 5.55819949e+00 | -1.46061668e+01 -5.24504286e-01 5.55819949e+00 1 2.38033621e+01 -1.82510189e+01 3.74174560e+01 | 2.38033621e+01 -1.82510189e+01 3.74174560e+01 2 1.81623293e+01 1.71788868e+01 -2.28690423e+01 | 1.81623293e+01 1.71788868e+01 -2.28690423e+01 3 -2.73595246e+01 1.59663641e+00 -2.01066132e+01 | -2.73595246e+01 1.59663641e+00 -2.01066132e+01 4 -1.46061668e+01 -5.24504286e-01 5.55819949e+00 | -1.46061668e+01 -5.24504286e-01 5.55819949e+00 5 2.38033621e+01 -1.82510189e+01 3.74174560e+01 | 2.38033621e+01 -1.82510189e+01 3.74174560e+01 6 1.81623293e+01 1.71788868e+01 -2.28690423e+01 | 1.81623293e+01 1.71788868e+01 -2.28690423e+01 7 -2.73595246e+01 1.59663641e+00 -2.01066132e+01 | -2.73595246e+01 1.59663641e+00 -2.01066132e+01 8 -1.46061668e+01 -5.24504286e-01 5.55819949e+00 | -1.46061668e+01 -5.24504286e-01 5.55819949e+00 9 2.38033621e+01 -1.82510189e+01 3.74174560e+01 | 2.38033621e+01 -1.82510189e+01 3.74174560e+01 10 1.81623293e+01 1.71788868e+01 -2.28690423e+01 | 1.81623293e+01 1.71788868e+01 -2.28690423e+01 11 -2.73595246e+01 1.59663641e+00 -2.01066132e+01 | -2.73595246e+01 1.59663641e+00 -2.01066132e+01 12 -1.46061668e+01 -5.24504286e-01 5.55819949e+00 | -1.46061668e+01 -5.24504286e-01 5.55819949e+00 13 2.38033621e+01 -1.82510189e+01 3.74174560e+01 | 2.38033621e+01 -1.82510189e+01 3.74174560e+01 14 1.81623293e+01 1.71788868e+01 -2.28690423e+01 | 1.81623293e+01 1.71788868e+01 -2.28690423e+01 15 -2.73595246e+01 1.59663641e+00 -2.01066132e+01 | -2.73595246e+01 1.59663641e+00 -2.01066132e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 16.271224854981558 2^p V(r_1,...,r_N) = 16.271224854981558 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 -2.19192591e+01 -1.46730541e+01 -1.44064174e+01 | -2.19192591e+01 -1.46730541e+01 -1.44064174e+01 1 3.12160162e+01 1.17439885e+01 -1.79746405e+01 | 3.12160162e+01 1.17439885e+01 -1.79746405e+01 2 1.94957811e+01 9.58174762e+00 1.41720414e+01 | 1.94957811e+01 9.58174762e+00 1.41720414e+01 3 -2.87925382e+01 -6.65268196e+00 1.82090165e+01 | -2.87925382e+01 -6.65268196e+00 1.82090165e+01 4 -2.19192591e+01 -1.46730541e+01 -1.44064174e+01 | -2.19192591e+01 -1.46730541e+01 -1.44064174e+01 5 3.12160162e+01 1.17439885e+01 -1.79746405e+01 | 3.12160162e+01 1.17439885e+01 -1.79746405e+01 6 1.94957811e+01 9.58174762e+00 1.41720414e+01 | 1.94957811e+01 9.58174762e+00 1.41720414e+01 7 -2.87925382e+01 -6.65268196e+00 1.82090165e+01 | -2.87925382e+01 -6.65268196e+00 1.82090165e+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)) = -0.7480154903658578 2^p V(r_1,...,r_N) = -0.7480154903658609 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 -1.75934192e+01 -1.07637765e+01 1.55617059e+01 | -1.75934192e+01 -1.07637765e+01 1.55617059e+01 1 9.98371559e+00 6.99778971e+00 -1.69570158e+00 | 9.98371559e+00 6.99778971e+00 -1.69570158e+00 2 1.67899080e+01 -9.82358279e+00 -9.12579823e+00 | 1.67899080e+01 -9.82358279e+00 -9.12579823e+00 3 -9.18020448e+00 1.35895695e+01 -4.74020607e+00 | -9.18020448e+00 1.35895695e+01 -4.74020607e+00 4 -1.75934192e+01 -1.07637765e+01 1.55617059e+01 | -1.75934192e+01 -1.07637765e+01 1.55617059e+01 5 9.98371559e+00 6.99778971e+00 -1.69570158e+00 | 9.98371559e+00 6.99778971e+00 -1.69570158e+00 6 1.67899080e+01 -9.82358279e+00 -9.12579823e+00 | 1.67899080e+01 -9.82358279e+00 -9.12579823e+00 7 -9.18020448e+00 1.35895695e+01 -4.74020607e+00 | -9.18020448e+00 1.35895695e+01 -4.74020607e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Cu, PBC = TTT (Configuration in file "config-AuCu-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)) = -50.441819026435795 2^p V(r_1,...,r_N) = -50.44181902643531 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.87383529e+00 8.19723136e+00 6.65823287e+00 | -9.87383529e+00 8.19723136e+00 6.65823287e+00 1 1.06433784e+01 -5.04448485e+00 3.92120413e+00 | 1.06433784e+01 -5.04448485e+00 3.92120413e+00 2 3.44608134e+00 6.10209633e+00 -3.28521366e+00 | 3.44608134e+00 6.10209633e+00 -3.28521366e+00 3 -4.21562445e+00 -9.25484284e+00 -7.29422334e+00 | -4.21562445e+00 -9.25484284e+00 -7.29422334e+00 4 -9.87383529e+00 8.19723136e+00 6.65823287e+00 | -9.87383529e+00 8.19723136e+00 6.65823287e+00 5 1.06433784e+01 -5.04448485e+00 3.92120413e+00 | 1.06433784e+01 -5.04448485e+00 3.92120413e+00 6 3.44608134e+00 6.10209633e+00 -3.28521366e+00 | 3.44608134e+00 6.10209633e+00 -3.28521366e+00 7 -4.21562445e+00 -9.25484284e+00 -7.29422334e+00 | -4.21562445e+00 -9.25484284e+00 -7.29422334e+00 8 -9.87383529e+00 8.19723136e+00 6.65823287e+00 | -9.87383529e+00 8.19723136e+00 6.65823287e+00 9 1.06433784e+01 -5.04448485e+00 3.92120413e+00 | 1.06433784e+01 -5.04448485e+00 3.92120413e+00 10 3.44608134e+00 6.10209633e+00 -3.28521366e+00 | 3.44608134e+00 6.10209633e+00 -3.28521366e+00 11 -4.21562445e+00 -9.25484284e+00 -7.29422334e+00 | -4.21562445e+00 -9.25484284e+00 -7.29422334e+00 12 -9.87383529e+00 8.19723136e+00 6.65823287e+00 | -9.87383529e+00 8.19723136e+00 6.65823287e+00 13 1.06433784e+01 -5.04448485e+00 3.92120413e+00 | 1.06433784e+01 -5.04448485e+00 3.92120413e+00 14 3.44608134e+00 6.10209633e+00 -3.28521366e+00 | 3.44608134e+00 6.10209633e+00 -3.28521366e+00 15 -4.21562445e+00 -9.25484284e+00 -7.29422334e+00 | -4.21562445e+00 -9.25484284e+00 -7.29422334e+00 16 -9.87383529e+00 8.19723136e+00 6.65823287e+00 | -9.87383529e+00 8.19723136e+00 6.65823287e+00 17 1.06433784e+01 -5.04448485e+00 3.92120413e+00 | 1.06433784e+01 -5.04448485e+00 3.92120413e+00 18 3.44608134e+00 6.10209633e+00 -3.28521366e+00 | 3.44608134e+00 6.10209633e+00 -3.28521366e+00 19 -4.21562445e+00 -9.25484284e+00 -7.29422334e+00 | -4.21562445e+00 -9.25484284e+00 -7.29422334e+00 20 -9.87383529e+00 8.19723136e+00 6.65823287e+00 | -9.87383529e+00 8.19723136e+00 6.65823287e+00 21 1.06433784e+01 -5.04448485e+00 3.92120413e+00 | 1.06433784e+01 -5.04448485e+00 3.92120413e+00 22 3.44608134e+00 6.10209633e+00 -3.28521366e+00 | 3.44608134e+00 6.10209633e+00 -3.28521366e+00 23 -4.21562445e+00 -9.25484284e+00 -7.29422334e+00 | -4.21562445e+00 -9.25484284e+00 -7.29422334e+00 24 -9.87383529e+00 8.19723136e+00 6.65823287e+00 | -9.87383529e+00 8.19723136e+00 6.65823287e+00 25 1.06433784e+01 -5.04448485e+00 3.92120413e+00 | 1.06433784e+01 -5.04448485e+00 3.92120413e+00 26 3.44608134e+00 6.10209633e+00 -3.28521366e+00 | 3.44608134e+00 6.10209633e+00 -3.28521366e+00 27 -4.21562445e+00 -9.25484284e+00 -7.29422334e+00 | -4.21562445e+00 -9.25484284e+00 -7.29422334e+00 28 -9.87383529e+00 8.19723136e+00 6.65823287e+00 | -9.87383529e+00 8.19723136e+00 6.65823287e+00 29 1.06433784e+01 -5.04448485e+00 3.92120413e+00 | 1.06433784e+01 -5.04448485e+00 3.92120413e+00 30 3.44608134e+00 6.10209633e+00 -3.28521366e+00 | 3.44608134e+00 6.10209633e+00 -3.28521366e+00 31 -4.21562445e+00 -9.25484284e+00 -7.29422334e+00 | -4.21562445e+00 -9.25484284e+00 -7.29422334e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Cu, PBC = TTF (Configuration in file "config-AuCu-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)) = -10.152501050519586 2^p V(r_1,...,r_N) = -10.152501050519623 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 6.60447537e+00 1.21262710e+01 -1.54583180e+01 | 6.60447537e+00 1.21262710e+01 -1.54583180e+01 1 -6.48397661e+00 -1.61464359e+01 -1.08869170e+01 | -6.48397661e+00 -1.61464359e+01 -1.08869170e+01 2 -2.67898115e+00 7.62155771e+00 1.50087996e+01 | -2.67898115e+00 7.62155771e+00 1.50087996e+01 3 2.55848239e+00 -3.60139282e+00 1.13364354e+01 | 2.55848239e+00 -3.60139282e+00 1.13364354e+01 4 6.60447537e+00 1.21262710e+01 -1.54583180e+01 | 6.60447537e+00 1.21262710e+01 -1.54583180e+01 5 -6.48397661e+00 -1.61464359e+01 -1.08869170e+01 | -6.48397661e+00 -1.61464359e+01 -1.08869170e+01 6 -2.67898115e+00 7.62155771e+00 1.50087996e+01 | -2.67898115e+00 7.62155771e+00 1.50087996e+01 7 2.55848239e+00 -3.60139282e+00 1.13364354e+01 | 2.55848239e+00 -3.60139282e+00 1.13364354e+01 8 6.60447537e+00 1.21262710e+01 -1.54583180e+01 | 6.60447537e+00 1.21262710e+01 -1.54583180e+01 9 -6.48397661e+00 -1.61464359e+01 -1.08869170e+01 | -6.48397661e+00 -1.61464359e+01 -1.08869170e+01 10 -2.67898115e+00 7.62155771e+00 1.50087996e+01 | -2.67898115e+00 7.62155771e+00 1.50087996e+01 11 2.55848239e+00 -3.60139282e+00 1.13364354e+01 | 2.55848239e+00 -3.60139282e+00 1.13364354e+01 12 6.60447537e+00 1.21262710e+01 -1.54583180e+01 | 6.60447537e+00 1.21262710e+01 -1.54583180e+01 13 -6.48397661e+00 -1.61464359e+01 -1.08869170e+01 | -6.48397661e+00 -1.61464359e+01 -1.08869170e+01 14 -2.67898115e+00 7.62155771e+00 1.50087996e+01 | -2.67898115e+00 7.62155771e+00 1.50087996e+01 15 2.55848239e+00 -3.60139282e+00 1.13364354e+01 | 2.55848239e+00 -3.60139282e+00 1.13364354e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Cu, PBC = TFT (Configuration in file "config-AuCu-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)) = -10.571093764973691 2^p V(r_1,...,r_N) = -10.571093764973664 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 -5.21295865e+00 -1.37013398e+01 5.18851748e+00 | -5.21295865e+00 -1.37013398e+01 5.18851748e+00 1 1.38699167e+01 6.78535691e+00 -1.57751651e+01 | 1.38699167e+01 6.78535691e+00 -1.57751651e+01 2 5.40522011e+00 -6.76367105e+00 -4.65250833e+00 | 5.40522011e+00 -6.76367105e+00 -4.65250833e+00 3 -1.40621782e+01 1.36796540e+01 1.52391560e+01 | -1.40621782e+01 1.36796540e+01 1.52391560e+01 4 -5.21295865e+00 -1.37013398e+01 5.18851748e+00 | -5.21295865e+00 -1.37013398e+01 5.18851748e+00 5 1.38699167e+01 6.78535691e+00 -1.57751651e+01 | 1.38699167e+01 6.78535691e+00 -1.57751651e+01 6 5.40522011e+00 -6.76367105e+00 -4.65250833e+00 | 5.40522011e+00 -6.76367105e+00 -4.65250833e+00 7 -1.40621782e+01 1.36796540e+01 1.52391560e+01 | -1.40621782e+01 1.36796540e+01 1.52391560e+01 8 -5.21295865e+00 -1.37013398e+01 5.18851748e+00 | -5.21295865e+00 -1.37013398e+01 5.18851748e+00 9 1.38699167e+01 6.78535691e+00 -1.57751651e+01 | 1.38699167e+01 6.78535691e+00 -1.57751651e+01 10 5.40522011e+00 -6.76367105e+00 -4.65250833e+00 | 5.40522011e+00 -6.76367105e+00 -4.65250833e+00 11 -1.40621782e+01 1.36796540e+01 1.52391560e+01 | -1.40621782e+01 1.36796540e+01 1.52391560e+01 12 -5.21295865e+00 -1.37013398e+01 5.18851748e+00 | -5.21295865e+00 -1.37013398e+01 5.18851748e+00 13 1.38699167e+01 6.78535691e+00 -1.57751651e+01 | 1.38699167e+01 6.78535691e+00 -1.57751651e+01 14 5.40522011e+00 -6.76367105e+00 -4.65250833e+00 | 5.40522011e+00 -6.76367105e+00 -4.65250833e+00 15 -1.40621782e+01 1.36796540e+01 1.52391560e+01 | -1.40621782e+01 1.36796540e+01 1.52391560e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Cu, PBC = TFF (Configuration in file "config-AuCu-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)) = 2.812605871035204 2^p V(r_1,...,r_N) = 2.812605871035197 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 -4.29893037e+00 -8.38925505e+00 -2.03363113e+01 | -4.29893037e+00 -8.38925505e+00 -2.03363113e+01 1 4.50277773e+00 9.31246178e+00 -1.58167941e+01 | 4.50277773e+00 9.31246178e+00 -1.58167941e+01 2 8.77160343e+00 -1.92804813e+01 2.01017706e+01 | 8.77160343e+00 -1.92804813e+01 2.01017706e+01 3 -8.97545079e+00 1.83572746e+01 1.60513347e+01 | -8.97545079e+00 1.83572746e+01 1.60513347e+01 4 -4.29893037e+00 -8.38925505e+00 -2.03363113e+01 | -4.29893037e+00 -8.38925505e+00 -2.03363113e+01 5 4.50277773e+00 9.31246178e+00 -1.58167941e+01 | 4.50277773e+00 9.31246178e+00 -1.58167941e+01 6 8.77160343e+00 -1.92804813e+01 2.01017706e+01 | 8.77160343e+00 -1.92804813e+01 2.01017706e+01 7 -8.97545079e+00 1.83572746e+01 1.60513347e+01 | -8.97545079e+00 1.83572746e+01 1.60513347e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Cu, PBC = FTT (Configuration in file "config-AuCu-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)) = -8.65409658829969 2^p V(r_1,...,r_N) = -8.654096588299721 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.47334410e+00 -3.42062164e+00 -1.40537286e+00 | -9.47334410e+00 -3.42062164e+00 -1.40537286e+00 1 2.88209850e+01 4.83225971e+00 -9.23550298e+00 | 2.88209850e+01 4.83225971e+00 -9.23550298e+00 2 7.86935319e+00 -4.56296287e+00 1.77381857e+00 | 7.86935319e+00 -4.56296287e+00 1.77381857e+00 3 -2.72169941e+01 3.15132479e+00 8.86705727e+00 | -2.72169941e+01 3.15132479e+00 8.86705727e+00 4 -9.47334410e+00 -3.42062164e+00 -1.40537286e+00 | -9.47334410e+00 -3.42062164e+00 -1.40537286e+00 5 2.88209850e+01 4.83225971e+00 -9.23550298e+00 | 2.88209850e+01 4.83225971e+00 -9.23550298e+00 6 7.86935319e+00 -4.56296287e+00 1.77381857e+00 | 7.86935319e+00 -4.56296287e+00 1.77381857e+00 7 -2.72169941e+01 3.15132479e+00 8.86705727e+00 | -2.72169941e+01 3.15132479e+00 8.86705727e+00 8 -9.47334410e+00 -3.42062164e+00 -1.40537286e+00 | -9.47334410e+00 -3.42062164e+00 -1.40537286e+00 9 2.88209850e+01 4.83225971e+00 -9.23550298e+00 | 2.88209850e+01 4.83225971e+00 -9.23550298e+00 10 7.86935319e+00 -4.56296287e+00 1.77381857e+00 | 7.86935319e+00 -4.56296287e+00 1.77381857e+00 11 -2.72169941e+01 3.15132479e+00 8.86705727e+00 | -2.72169941e+01 3.15132479e+00 8.86705727e+00 12 -9.47334410e+00 -3.42062164e+00 -1.40537286e+00 | -9.47334410e+00 -3.42062164e+00 -1.40537286e+00 13 2.88209850e+01 4.83225971e+00 -9.23550298e+00 | 2.88209850e+01 4.83225971e+00 -9.23550298e+00 14 7.86935319e+00 -4.56296287e+00 1.77381857e+00 | 7.86935319e+00 -4.56296287e+00 1.77381857e+00 15 -2.72169941e+01 3.15132479e+00 8.86705727e+00 | -2.72169941e+01 3.15132479e+00 8.86705727e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Cu, PBC = FTF (Configuration in file "config-AuCu-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)) = 28.972595154322534 2^p V(r_1,...,r_N) = 28.972595154322555 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 -2.72966337e+01 -1.47913334e+01 -2.74414664e+01 | -2.72966337e+01 -1.47913334e+01 -2.74414664e+01 1 1.59491480e+01 2.81352620e+01 -4.25406585e+01 | 1.59491480e+01 2.81352620e+01 -4.25406585e+01 2 3.99225847e+01 -2.38901262e+01 3.76443957e+01 | 3.99225847e+01 -2.38901262e+01 3.76443957e+01 3 -2.85750990e+01 1.05461976e+01 3.23377293e+01 | -2.85750990e+01 1.05461976e+01 3.23377293e+01 4 -2.72966337e+01 -1.47913334e+01 -2.74414664e+01 | -2.72966337e+01 -1.47913334e+01 -2.74414664e+01 5 1.59491480e+01 2.81352620e+01 -4.25406585e+01 | 1.59491480e+01 2.81352620e+01 -4.25406585e+01 6 3.99225847e+01 -2.38901262e+01 3.76443957e+01 | 3.99225847e+01 -2.38901262e+01 3.76443957e+01 7 -2.85750990e+01 1.05461976e+01 3.23377293e+01 | -2.85750990e+01 1.05461976e+01 3.23377293e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Cu, PBC = FFT (Configuration in file "config-AuCu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 46.77808217938033 2^p V(r_1,...,r_N) = 46.77808217938035 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 -6.32355566e+01 -8.60872957e+01 2.99741077e+01 | -6.32355566e+01 -8.60872957e+01 2.99741077e+01 1 6.05376488e+01 6.05182028e+01 1.65034916e+01 | 6.05376488e+01 6.05182028e+01 1.65034916e+01 2 2.59652658e+01 -1.40599616e+01 -1.51595401e+01 | 2.59652658e+01 -1.40599616e+01 -1.51595401e+01 3 -2.32673580e+01 3.96290544e+01 -3.13180592e+01 | -2.32673580e+01 3.96290544e+01 -3.13180592e+01 4 -6.32355566e+01 -8.60872957e+01 2.99741077e+01 | -6.32355566e+01 -8.60872957e+01 2.99741077e+01 5 6.05376488e+01 6.05182028e+01 1.65034916e+01 | 6.05376488e+01 6.05182028e+01 1.65034916e+01 6 2.59652658e+01 -1.40599616e+01 -1.51595401e+01 | 2.59652658e+01 -1.40599616e+01 -1.51595401e+01 7 -2.32673580e+01 3.96290544e+01 -3.13180592e+01 | -2.32673580e+01 3.96290544e+01 -3.13180592e+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.