!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000 Supported species : Be O random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = TTT (Configuration in file "config-Be-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -81.49966754842411 2^p V(r_1,...,r_N) = -81.4996675484242 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 4.05793484e+00 -5.12255431e+00 -2.03239072e+00 | 4.05793484e+00 -5.12255431e+00 -2.03239072e+00 1 -6.74897315e+00 4.62803747e-02 2.25306420e+00 | -6.74897315e+00 4.62803747e-02 2.25306420e+00 2 -3.54518667e+00 5.51191823e+00 -2.69609082e+00 | -3.54518667e+00 5.51191823e+00 -2.69609082e+00 3 6.23622498e+00 -4.35644297e-01 2.47541734e+00 | 6.23622498e+00 -4.35644297e-01 2.47541734e+00 4 4.05793484e+00 -5.12255431e+00 -2.03239072e+00 | 4.05793484e+00 -5.12255431e+00 -2.03239072e+00 5 -6.74897315e+00 4.62803747e-02 2.25306420e+00 | -6.74897315e+00 4.62803747e-02 2.25306420e+00 6 -3.54518667e+00 5.51191823e+00 -2.69609082e+00 | -3.54518667e+00 5.51191823e+00 -2.69609082e+00 7 6.23622498e+00 -4.35644297e-01 2.47541734e+00 | 6.23622498e+00 -4.35644297e-01 2.47541734e+00 8 4.05793484e+00 -5.12255431e+00 -2.03239072e+00 | 4.05793484e+00 -5.12255431e+00 -2.03239072e+00 9 -6.74897315e+00 4.62803747e-02 2.25306420e+00 | -6.74897315e+00 4.62803747e-02 2.25306420e+00 10 -3.54518667e+00 5.51191823e+00 -2.69609082e+00 | -3.54518667e+00 5.51191823e+00 -2.69609082e+00 11 6.23622498e+00 -4.35644297e-01 2.47541734e+00 | 6.23622498e+00 -4.35644297e-01 2.47541734e+00 12 4.05793484e+00 -5.12255431e+00 -2.03239072e+00 | 4.05793484e+00 -5.12255431e+00 -2.03239072e+00 13 -6.74897315e+00 4.62803747e-02 2.25306420e+00 | -6.74897315e+00 4.62803747e-02 2.25306420e+00 14 -3.54518667e+00 5.51191823e+00 -2.69609082e+00 | -3.54518667e+00 5.51191823e+00 -2.69609082e+00 15 6.23622498e+00 -4.35644297e-01 2.47541734e+00 | 6.23622498e+00 -4.35644297e-01 2.47541734e+00 16 4.05793484e+00 -5.12255431e+00 -2.03239072e+00 | 4.05793484e+00 -5.12255431e+00 -2.03239072e+00 17 -6.74897315e+00 4.62803747e-02 2.25306420e+00 | -6.74897315e+00 4.62803747e-02 2.25306420e+00 18 -3.54518667e+00 5.51191823e+00 -2.69609082e+00 | -3.54518667e+00 5.51191823e+00 -2.69609082e+00 19 6.23622498e+00 -4.35644297e-01 2.47541734e+00 | 6.23622498e+00 -4.35644297e-01 2.47541734e+00 20 4.05793484e+00 -5.12255431e+00 -2.03239072e+00 | 4.05793484e+00 -5.12255431e+00 -2.03239072e+00 21 -6.74897315e+00 4.62803747e-02 2.25306420e+00 | -6.74897315e+00 4.62803747e-02 2.25306420e+00 22 -3.54518667e+00 5.51191823e+00 -2.69609082e+00 | -3.54518667e+00 5.51191823e+00 -2.69609082e+00 23 6.23622498e+00 -4.35644297e-01 2.47541734e+00 | 6.23622498e+00 -4.35644297e-01 2.47541734e+00 24 4.05793484e+00 -5.12255431e+00 -2.03239072e+00 | 4.05793484e+00 -5.12255431e+00 -2.03239072e+00 25 -6.74897315e+00 4.62803747e-02 2.25306420e+00 | -6.74897315e+00 4.62803747e-02 2.25306420e+00 26 -3.54518667e+00 5.51191823e+00 -2.69609082e+00 | -3.54518667e+00 5.51191823e+00 -2.69609082e+00 27 6.23622498e+00 -4.35644297e-01 2.47541734e+00 | 6.23622498e+00 -4.35644297e-01 2.47541734e+00 28 4.05793484e+00 -5.12255431e+00 -2.03239072e+00 | 4.05793484e+00 -5.12255431e+00 -2.03239072e+00 29 -6.74897315e+00 4.62803747e-02 2.25306420e+00 | -6.74897315e+00 4.62803747e-02 2.25306420e+00 30 -3.54518667e+00 5.51191823e+00 -2.69609082e+00 | -3.54518667e+00 5.51191823e+00 -2.69609082e+00 31 6.23622498e+00 -4.35644297e-01 2.47541734e+00 | 6.23622498e+00 -4.35644297e-01 2.47541734e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = TTF (Configuration in file "config-Be-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -33.496510938530776 2^p V(r_1,...,r_N) = -33.496510938530804 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.60583583e+00 -1.98860901e+00 -4.71090457e+00 | 7.60583583e+00 -1.98860901e+00 -4.71090457e+00 1 -2.76590393e+00 1.84302141e+00 -2.00437507e+00 | -2.76590393e+00 1.84302141e+00 -2.00437507e+00 2 -3.41359237e+00 -1.54791506e+00 5.38841903e+00 | -3.41359237e+00 -1.54791506e+00 5.38841903e+00 3 -1.42633953e+00 1.69350266e+00 1.32686062e+00 | -1.42633953e+00 1.69350266e+00 1.32686062e+00 4 7.60583583e+00 -1.98860901e+00 -4.71090457e+00 | 7.60583583e+00 -1.98860901e+00 -4.71090457e+00 5 -2.76590393e+00 1.84302141e+00 -2.00437507e+00 | -2.76590393e+00 1.84302141e+00 -2.00437507e+00 6 -3.41359237e+00 -1.54791506e+00 5.38841903e+00 | -3.41359237e+00 -1.54791506e+00 5.38841903e+00 7 -1.42633953e+00 1.69350266e+00 1.32686062e+00 | -1.42633953e+00 1.69350266e+00 1.32686062e+00 8 7.60583583e+00 -1.98860901e+00 -4.71090457e+00 | 7.60583583e+00 -1.98860901e+00 -4.71090457e+00 9 -2.76590393e+00 1.84302141e+00 -2.00437507e+00 | -2.76590393e+00 1.84302141e+00 -2.00437507e+00 10 -3.41359237e+00 -1.54791506e+00 5.38841903e+00 | -3.41359237e+00 -1.54791506e+00 5.38841903e+00 11 -1.42633953e+00 1.69350266e+00 1.32686062e+00 | -1.42633953e+00 1.69350266e+00 1.32686062e+00 12 7.60583583e+00 -1.98860901e+00 -4.71090457e+00 | 7.60583583e+00 -1.98860901e+00 -4.71090457e+00 13 -2.76590393e+00 1.84302141e+00 -2.00437507e+00 | -2.76590393e+00 1.84302141e+00 -2.00437507e+00 14 -3.41359237e+00 -1.54791506e+00 5.38841903e+00 | -3.41359237e+00 -1.54791506e+00 5.38841903e+00 15 -1.42633953e+00 1.69350266e+00 1.32686062e+00 | -1.42633953e+00 1.69350266e+00 1.32686062e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = TFT (Configuration in file "config-Be-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -38.774625207801655 2^p V(r_1,...,r_N) = -38.7746252078017 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 -3.79340206e+00 -2.00514749e+00 -4.14745169e+00 | -3.79340206e+00 -2.00514749e+00 -4.14745169e+00 1 3.72096478e-01 9.90710712e-01 8.66698215e-01 | 3.72096478e-01 9.90710712e-01 8.66698215e-01 2 3.55980124e+00 -5.28021639e-01 2.97184804e+00 | 3.55980124e+00 -5.28021639e-01 2.97184804e+00 3 -1.38495654e-01 1.54245841e+00 3.08905437e-01 | -1.38495654e-01 1.54245841e+00 3.08905437e-01 4 -3.79340206e+00 -2.00514749e+00 -4.14745169e+00 | -3.79340206e+00 -2.00514749e+00 -4.14745169e+00 5 3.72096478e-01 9.90710712e-01 8.66698215e-01 | 3.72096478e-01 9.90710712e-01 8.66698215e-01 6 3.55980124e+00 -5.28021639e-01 2.97184804e+00 | 3.55980124e+00 -5.28021639e-01 2.97184804e+00 7 -1.38495654e-01 1.54245841e+00 3.08905437e-01 | -1.38495654e-01 1.54245841e+00 3.08905437e-01 8 -3.79340206e+00 -2.00514749e+00 -4.14745169e+00 | -3.79340206e+00 -2.00514749e+00 -4.14745169e+00 9 3.72096478e-01 9.90710712e-01 8.66698215e-01 | 3.72096478e-01 9.90710712e-01 8.66698215e-01 10 3.55980124e+00 -5.28021639e-01 2.97184804e+00 | 3.55980124e+00 -5.28021639e-01 2.97184804e+00 11 -1.38495654e-01 1.54245841e+00 3.08905437e-01 | -1.38495654e-01 1.54245841e+00 3.08905437e-01 12 -3.79340206e+00 -2.00514749e+00 -4.14745169e+00 | -3.79340206e+00 -2.00514749e+00 -4.14745169e+00 13 3.72096478e-01 9.90710712e-01 8.66698215e-01 | 3.72096478e-01 9.90710712e-01 8.66698215e-01 14 3.55980124e+00 -5.28021639e-01 2.97184804e+00 | 3.55980124e+00 -5.28021639e-01 2.97184804e+00 15 -1.38495654e-01 1.54245841e+00 3.08905437e-01 | -1.38495654e-01 1.54245841e+00 3.08905437e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = TFF (Configuration in file "config-Be-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.975231885033265 2^p V(r_1,...,r_N) = -11.97523188503326 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 -6.92394317e-01 -2.54641625e+00 -2.78773786e+00 | -6.92394317e-01 -2.54641625e+00 -2.78773786e+00 1 8.35604631e-01 7.43746792e-01 -1.73948223e+00 | 8.35604631e-01 7.43746792e-01 -1.73948223e+00 2 3.75381826e+00 -3.36771079e+00 1.36984908e+00 | 3.75381826e+00 -3.36771079e+00 1.36984908e+00 3 -3.89702858e+00 5.17038024e+00 3.15737102e+00 | -3.89702858e+00 5.17038024e+00 3.15737102e+00 4 -6.92394317e-01 -2.54641625e+00 -2.78773786e+00 | -6.92394317e-01 -2.54641625e+00 -2.78773786e+00 5 8.35604631e-01 7.43746792e-01 -1.73948223e+00 | 8.35604631e-01 7.43746792e-01 -1.73948223e+00 6 3.75381826e+00 -3.36771079e+00 1.36984908e+00 | 3.75381826e+00 -3.36771079e+00 1.36984908e+00 7 -3.89702858e+00 5.17038024e+00 3.15737102e+00 | -3.89702858e+00 5.17038024e+00 3.15737102e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = FTT (Configuration in file "config-Be-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -32.21562605595757 2^p V(r_1,...,r_N) = -32.215626055957564 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.10337433e+00 -4.87021545e-01 -1.83092126e+00 | -2.10337433e+00 -4.87021545e-01 -1.83092126e+00 1 2.29264844e+00 -3.23998236e+00 2.51434907e+00 | 2.29264844e+00 -3.23998236e+00 2.51434907e+00 2 9.37825972e-01 5.28796657e+00 -3.91061479e+00 | 9.37825972e-01 5.28796657e+00 -3.91061479e+00 3 -1.12710008e+00 -1.56096266e+00 3.22718698e+00 | -1.12710008e+00 -1.56096266e+00 3.22718698e+00 4 -2.10337433e+00 -4.87021545e-01 -1.83092126e+00 | -2.10337433e+00 -4.87021545e-01 -1.83092126e+00 5 2.29264844e+00 -3.23998236e+00 2.51434907e+00 | 2.29264844e+00 -3.23998236e+00 2.51434907e+00 6 9.37825972e-01 5.28796657e+00 -3.91061479e+00 | 9.37825972e-01 5.28796657e+00 -3.91061479e+00 7 -1.12710008e+00 -1.56096266e+00 3.22718698e+00 | -1.12710008e+00 -1.56096266e+00 3.22718698e+00 8 -2.10337433e+00 -4.87021545e-01 -1.83092126e+00 | -2.10337433e+00 -4.87021545e-01 -1.83092126e+00 9 2.29264844e+00 -3.23998236e+00 2.51434907e+00 | 2.29264844e+00 -3.23998236e+00 2.51434907e+00 10 9.37825972e-01 5.28796657e+00 -3.91061479e+00 | 9.37825972e-01 5.28796657e+00 -3.91061479e+00 11 -1.12710008e+00 -1.56096266e+00 3.22718698e+00 | -1.12710008e+00 -1.56096266e+00 3.22718698e+00 12 -2.10337433e+00 -4.87021545e-01 -1.83092126e+00 | -2.10337433e+00 -4.87021545e-01 -1.83092126e+00 13 2.29264844e+00 -3.23998236e+00 2.51434907e+00 | 2.29264844e+00 -3.23998236e+00 2.51434907e+00 14 9.37825972e-01 5.28796657e+00 -3.91061479e+00 | 9.37825972e-01 5.28796657e+00 -3.91061479e+00 15 -1.12710008e+00 -1.56096266e+00 3.22718698e+00 | -1.12710008e+00 -1.56096266e+00 3.22718698e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = FTF (Configuration in file "config-Be-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -12.255807525146885 2^p V(r_1,...,r_N) = -12.25580752514689 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.78844685e+00 -4.87682004e-01 -3.16433139e+00 | -3.78844685e+00 -4.87682004e-01 -3.16433139e+00 1 1.69535417e+00 4.53160537e-01 -2.35488034e+00 | 1.69535417e+00 4.53160537e-01 -2.35488034e+00 2 4.44023590e+00 1.36294540e+00 3.88304209e+00 | 4.44023590e+00 1.36294540e+00 3.88304209e+00 3 -2.34714323e+00 -1.32842393e+00 1.63616965e+00 | -2.34714323e+00 -1.32842393e+00 1.63616965e+00 4 -3.78844685e+00 -4.87682004e-01 -3.16433139e+00 | -3.78844685e+00 -4.87682004e-01 -3.16433139e+00 5 1.69535417e+00 4.53160537e-01 -2.35488034e+00 | 1.69535417e+00 4.53160537e-01 -2.35488034e+00 6 4.44023590e+00 1.36294540e+00 3.88304209e+00 | 4.44023590e+00 1.36294540e+00 3.88304209e+00 7 -2.34714323e+00 -1.32842393e+00 1.63616965e+00 | -2.34714323e+00 -1.32842393e+00 1.63616965e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = FFT (Configuration in file "config-Be-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.284479606954468 2^p V(r_1,...,r_N) = -8.28447960695447 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.37014331e+00 -2.54343901e+00 3.56929398e+00 | -4.37014331e+00 -2.54343901e+00 3.56929398e+00 1 3.16994533e+00 3.12314939e+00 -4.05118388e+00 | 3.16994533e+00 3.12314939e+00 -4.05118388e+00 2 6.85512890e+00 -4.92225206e+00 -1.52803758e+00 | 6.85512890e+00 -4.92225206e+00 -1.52803758e+00 3 -5.65493092e+00 4.34254169e+00 2.00992748e+00 | -5.65493092e+00 4.34254169e+00 2.00992748e+00 4 -4.37014331e+00 -2.54343901e+00 3.56929398e+00 | -4.37014331e+00 -2.54343901e+00 3.56929398e+00 5 3.16994533e+00 3.12314939e+00 -4.05118388e+00 | 3.16994533e+00 3.12314939e+00 -4.05118388e+00 6 6.85512890e+00 -4.92225206e+00 -1.52803758e+00 | 6.85512890e+00 -4.92225206e+00 -1.52803758e+00 7 -5.65493092e+00 4.34254169e+00 2.00992748e+00 | -5.65493092e+00 4.34254169e+00 2.00992748e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTT (Configuration in file "config-O-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.26894712280851 2^p V(r_1,...,r_N) = -8.268947122808516 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 -9.27515627e-01 -2.04019391e+00 -1.97041283e+00 | -9.27515627e-01 -2.04019391e+00 -1.97041283e+00 1 1.25377555e+00 4.37295943e-01 -1.92603641e+00 | 1.25377555e+00 4.37295943e-01 -1.92603641e+00 2 1.00109822e-01 -7.32775372e-01 1.64184438e+00 | 1.00109822e-01 -7.32775372e-01 1.64184438e+00 3 -4.26369743e-01 2.33567334e+00 2.25460486e+00 | -4.26369743e-01 2.33567334e+00 2.25460486e+00 4 -9.27515627e-01 -2.04019391e+00 -1.97041283e+00 | -9.27515627e-01 -2.04019391e+00 -1.97041283e+00 5 1.25377555e+00 4.37295943e-01 -1.92603641e+00 | 1.25377555e+00 4.37295943e-01 -1.92603641e+00 6 1.00109822e-01 -7.32775372e-01 1.64184438e+00 | 1.00109822e-01 -7.32775372e-01 1.64184438e+00 7 -4.26369743e-01 2.33567334e+00 2.25460486e+00 | -4.26369743e-01 2.33567334e+00 2.25460486e+00 8 -9.27515627e-01 -2.04019391e+00 -1.97041283e+00 | -9.27515627e-01 -2.04019391e+00 -1.97041283e+00 9 1.25377555e+00 4.37295943e-01 -1.92603641e+00 | 1.25377555e+00 4.37295943e-01 -1.92603641e+00 10 1.00109822e-01 -7.32775372e-01 1.64184438e+00 | 1.00109822e-01 -7.32775372e-01 1.64184438e+00 11 -4.26369743e-01 2.33567334e+00 2.25460486e+00 | -4.26369743e-01 2.33567334e+00 2.25460486e+00 12 -9.27515627e-01 -2.04019391e+00 -1.97041283e+00 | -9.27515627e-01 -2.04019391e+00 -1.97041283e+00 13 1.25377555e+00 4.37295943e-01 -1.92603641e+00 | 1.25377555e+00 4.37295943e-01 -1.92603641e+00 14 1.00109822e-01 -7.32775372e-01 1.64184438e+00 | 1.00109822e-01 -7.32775372e-01 1.64184438e+00 15 -4.26369743e-01 2.33567334e+00 2.25460486e+00 | -4.26369743e-01 2.33567334e+00 2.25460486e+00 16 -9.27515627e-01 -2.04019391e+00 -1.97041283e+00 | -9.27515627e-01 -2.04019391e+00 -1.97041283e+00 17 1.25377555e+00 4.37295943e-01 -1.92603641e+00 | 1.25377555e+00 4.37295943e-01 -1.92603641e+00 18 1.00109822e-01 -7.32775372e-01 1.64184438e+00 | 1.00109822e-01 -7.32775372e-01 1.64184438e+00 19 -4.26369743e-01 2.33567334e+00 2.25460486e+00 | -4.26369743e-01 2.33567334e+00 2.25460486e+00 20 -9.27515627e-01 -2.04019391e+00 -1.97041283e+00 | -9.27515627e-01 -2.04019391e+00 -1.97041283e+00 21 1.25377555e+00 4.37295943e-01 -1.92603641e+00 | 1.25377555e+00 4.37295943e-01 -1.92603641e+00 22 1.00109822e-01 -7.32775372e-01 1.64184438e+00 | 1.00109822e-01 -7.32775372e-01 1.64184438e+00 23 -4.26369743e-01 2.33567334e+00 2.25460486e+00 | -4.26369743e-01 2.33567334e+00 2.25460486e+00 24 -9.27515627e-01 -2.04019391e+00 -1.97041283e+00 | -9.27515627e-01 -2.04019391e+00 -1.97041283e+00 25 1.25377555e+00 4.37295943e-01 -1.92603641e+00 | 1.25377555e+00 4.37295943e-01 -1.92603641e+00 26 1.00109822e-01 -7.32775372e-01 1.64184438e+00 | 1.00109822e-01 -7.32775372e-01 1.64184438e+00 27 -4.26369743e-01 2.33567334e+00 2.25460486e+00 | -4.26369743e-01 2.33567334e+00 2.25460486e+00 28 -9.27515627e-01 -2.04019391e+00 -1.97041283e+00 | -9.27515627e-01 -2.04019391e+00 -1.97041283e+00 29 1.25377555e+00 4.37295943e-01 -1.92603641e+00 | 1.25377555e+00 4.37295943e-01 -1.92603641e+00 30 1.00109822e-01 -7.32775372e-01 1.64184438e+00 | 1.00109822e-01 -7.32775372e-01 1.64184438e+00 31 -4.26369743e-01 2.33567334e+00 2.25460486e+00 | -4.26369743e-01 2.33567334e+00 2.25460486e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTF (Configuration in file "config-O-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.634157317437561 2^p V(r_1,...,r_N) = -3.6341573174375608 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 -1.03597482e+00 -9.22458847e-01 -4.46369292e+00 | -1.03597482e+00 -9.22458847e-01 -4.46369292e+00 1 3.90606743e-01 1.73194174e+00 -3.89445511e+00 | 3.90606743e-01 1.73194174e+00 -3.89445511e+00 2 1.18267481e+00 -1.40245299e+00 5.44872209e+00 | 1.18267481e+00 -1.40245299e+00 5.44872209e+00 3 -5.37306726e-01 5.92970088e-01 2.90942593e+00 | -5.37306726e-01 5.92970088e-01 2.90942593e+00 4 -1.03597482e+00 -9.22458847e-01 -4.46369292e+00 | -1.03597482e+00 -9.22458847e-01 -4.46369292e+00 5 3.90606743e-01 1.73194174e+00 -3.89445511e+00 | 3.90606743e-01 1.73194174e+00 -3.89445511e+00 6 1.18267481e+00 -1.40245299e+00 5.44872209e+00 | 1.18267481e+00 -1.40245299e+00 5.44872209e+00 7 -5.37306726e-01 5.92970088e-01 2.90942593e+00 | -5.37306726e-01 5.92970088e-01 2.90942593e+00 8 -1.03597482e+00 -9.22458847e-01 -4.46369292e+00 | -1.03597482e+00 -9.22458847e-01 -4.46369292e+00 9 3.90606743e-01 1.73194174e+00 -3.89445511e+00 | 3.90606743e-01 1.73194174e+00 -3.89445511e+00 10 1.18267481e+00 -1.40245299e+00 5.44872209e+00 | 1.18267481e+00 -1.40245299e+00 5.44872209e+00 11 -5.37306726e-01 5.92970088e-01 2.90942593e+00 | -5.37306726e-01 5.92970088e-01 2.90942593e+00 12 -1.03597482e+00 -9.22458847e-01 -4.46369292e+00 | -1.03597482e+00 -9.22458847e-01 -4.46369292e+00 13 3.90606743e-01 1.73194174e+00 -3.89445511e+00 | 3.90606743e-01 1.73194174e+00 -3.89445511e+00 14 1.18267481e+00 -1.40245299e+00 5.44872209e+00 | 1.18267481e+00 -1.40245299e+00 5.44872209e+00 15 -5.37306726e-01 5.92970088e-01 2.90942593e+00 | -5.37306726e-01 5.92970088e-01 2.90942593e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFT (Configuration in file "config-O-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.18477199982153 2^p V(r_1,...,r_N) = -6.184771999821522 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 -2.65480096e-01 -1.64988637e+00 -4.40089105e-01 | -2.65480096e-01 -1.64988637e+00 -4.40089105e-01 1 2.18265363e-02 4.00412611e+00 -2.68589286e+00 | 2.18265363e-02 4.00412611e+00 -2.68589286e+00 2 1.66326450e+00 -5.84924626e+00 1.60115291e+00 | 1.66326450e+00 -5.84924626e+00 1.60115291e+00 3 -1.41961094e+00 3.49500652e+00 1.52482905e+00 | -1.41961094e+00 3.49500652e+00 1.52482905e+00 4 -2.65480096e-01 -1.64988637e+00 -4.40089105e-01 | -2.65480096e-01 -1.64988637e+00 -4.40089105e-01 5 2.18265363e-02 4.00412611e+00 -2.68589286e+00 | 2.18265363e-02 4.00412611e+00 -2.68589286e+00 6 1.66326450e+00 -5.84924626e+00 1.60115291e+00 | 1.66326450e+00 -5.84924626e+00 1.60115291e+00 7 -1.41961094e+00 3.49500652e+00 1.52482905e+00 | -1.41961094e+00 3.49500652e+00 1.52482905e+00 8 -2.65480096e-01 -1.64988637e+00 -4.40089105e-01 | -2.65480096e-01 -1.64988637e+00 -4.40089105e-01 9 2.18265363e-02 4.00412611e+00 -2.68589286e+00 | 2.18265363e-02 4.00412611e+00 -2.68589286e+00 10 1.66326450e+00 -5.84924626e+00 1.60115291e+00 | 1.66326450e+00 -5.84924626e+00 1.60115291e+00 11 -1.41961094e+00 3.49500652e+00 1.52482905e+00 | -1.41961094e+00 3.49500652e+00 1.52482905e+00 12 -2.65480096e-01 -1.64988637e+00 -4.40089105e-01 | -2.65480096e-01 -1.64988637e+00 -4.40089105e-01 13 2.18265363e-02 4.00412611e+00 -2.68589286e+00 | 2.18265363e-02 4.00412611e+00 -2.68589286e+00 14 1.66326450e+00 -5.84924626e+00 1.60115291e+00 | 1.66326450e+00 -5.84924626e+00 1.60115291e+00 15 -1.41961094e+00 3.49500652e+00 1.52482905e+00 | -1.41961094e+00 3.49500652e+00 1.52482905e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFF (Configuration in file "config-O-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.5991513340041283 2^p V(r_1,...,r_N) = -3.5991513340041275 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 -3.43724899e-01 -2.06624768e+00 -2.47623443e+00 | -3.43724899e-01 -2.06624768e+00 -2.47623443e+00 1 -9.08163752e-01 1.07761167e+00 -2.72959030e+00 | -9.08163752e-01 1.07761167e+00 -2.72959030e+00 2 -6.84355978e-01 -2.24573574e+00 2.19460817e+00 | -6.84355978e-01 -2.24573574e+00 2.19460817e+00 3 1.93624463e+00 3.23437175e+00 3.01121656e+00 | 1.93624463e+00 3.23437175e+00 3.01121656e+00 4 -3.43724899e-01 -2.06624768e+00 -2.47623443e+00 | -3.43724899e-01 -2.06624768e+00 -2.47623443e+00 5 -9.08163752e-01 1.07761167e+00 -2.72959030e+00 | -9.08163752e-01 1.07761167e+00 -2.72959030e+00 6 -6.84355978e-01 -2.24573574e+00 2.19460817e+00 | -6.84355978e-01 -2.24573574e+00 2.19460817e+00 7 1.93624463e+00 3.23437175e+00 3.01121656e+00 | 1.93624463e+00 3.23437175e+00 3.01121656e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTT (Configuration in file "config-O-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.001185308152834 2^p V(r_1,...,r_N) = -9.001185308152838 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 -2.41606733e-01 -8.59325745e-01 -4.75772234e-01 | -2.41606733e-01 -8.59325745e-01 -4.75772234e-01 1 4.99609840e-01 7.89658042e-02 -4.96229723e-01 | 4.99609840e-01 7.89658042e-02 -4.96229723e-01 2 1.39278123e+00 5.83722817e-01 6.68729861e-01 | 1.39278123e+00 5.83722817e-01 6.68729861e-01 3 -1.65078434e+00 1.96637124e-01 3.03272096e-01 | -1.65078434e+00 1.96637124e-01 3.03272096e-01 4 -2.41606733e-01 -8.59325745e-01 -4.75772234e-01 | -2.41606733e-01 -8.59325745e-01 -4.75772234e-01 5 4.99609840e-01 7.89658042e-02 -4.96229723e-01 | 4.99609840e-01 7.89658042e-02 -4.96229723e-01 6 1.39278123e+00 5.83722817e-01 6.68729861e-01 | 1.39278123e+00 5.83722817e-01 6.68729861e-01 7 -1.65078434e+00 1.96637124e-01 3.03272096e-01 | -1.65078434e+00 1.96637124e-01 3.03272096e-01 8 -2.41606733e-01 -8.59325745e-01 -4.75772234e-01 | -2.41606733e-01 -8.59325745e-01 -4.75772234e-01 9 4.99609840e-01 7.89658042e-02 -4.96229723e-01 | 4.99609840e-01 7.89658042e-02 -4.96229723e-01 10 1.39278123e+00 5.83722817e-01 6.68729861e-01 | 1.39278123e+00 5.83722817e-01 6.68729861e-01 11 -1.65078434e+00 1.96637124e-01 3.03272096e-01 | -1.65078434e+00 1.96637124e-01 3.03272096e-01 12 -2.41606733e-01 -8.59325745e-01 -4.75772234e-01 | -2.41606733e-01 -8.59325745e-01 -4.75772234e-01 13 4.99609840e-01 7.89658042e-02 -4.96229723e-01 | 4.99609840e-01 7.89658042e-02 -4.96229723e-01 14 1.39278123e+00 5.83722817e-01 6.68729861e-01 | 1.39278123e+00 5.83722817e-01 6.68729861e-01 15 -1.65078434e+00 1.96637124e-01 3.03272096e-01 | -1.65078434e+00 1.96637124e-01 3.03272096e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTF (Configuration in file "config-O-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.025803551244681 2^p V(r_1,...,r_N) = -3.0258035512446835 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 -2.99551012e+00 -2.64717542e-01 -8.77511473e-01 | -2.99551012e+00 -2.64717542e-01 -8.77511473e-01 1 5.65622364e+00 2.97675127e-01 -5.21885205e+00 | 5.65622364e+00 2.97675127e-01 -5.21885205e+00 2 1.66832065e+00 1.92699264e+00 2.64496679e+00 | 1.66832065e+00 1.92699264e+00 2.64496679e+00 3 -4.32903416e+00 -1.95995022e+00 3.45139673e+00 | -4.32903416e+00 -1.95995022e+00 3.45139673e+00 4 -2.99551012e+00 -2.64717542e-01 -8.77511473e-01 | -2.99551012e+00 -2.64717542e-01 -8.77511473e-01 5 5.65622364e+00 2.97675127e-01 -5.21885205e+00 | 5.65622364e+00 2.97675127e-01 -5.21885205e+00 6 1.66832065e+00 1.92699264e+00 2.64496679e+00 | 1.66832065e+00 1.92699264e+00 2.64496679e+00 7 -4.32903416e+00 -1.95995022e+00 3.45139673e+00 | -4.32903416e+00 -1.95995022e+00 3.45139673e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FFT (Configuration in file "config-O-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.139411084710511 2^p V(r_1,...,r_N) = -5.13941108471051 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 8.02131587e-01 -7.78343930e-01 -1.72440364e+00 | 8.02131587e-01 -7.78343930e-01 -1.72440364e+00 1 4.89070816e-01 -6.39853006e-01 -2.26125766e-01 | 4.89070816e-01 -6.39853006e-01 -2.26125766e-01 2 -6.70626201e-01 3.48465518e-01 1.19886689e+00 | -6.70626201e-01 3.48465518e-01 1.19886689e+00 3 -6.20576202e-01 1.06973142e+00 7.51662511e-01 | -6.20576202e-01 1.06973142e+00 7.51662511e-01 4 8.02131587e-01 -7.78343930e-01 -1.72440364e+00 | 8.02131587e-01 -7.78343930e-01 -1.72440364e+00 5 4.89070816e-01 -6.39853006e-01 -2.26125766e-01 | 4.89070816e-01 -6.39853006e-01 -2.26125766e-01 6 -6.70626201e-01 3.48465518e-01 1.19886689e+00 | -6.70626201e-01 3.48465518e-01 1.19886689e+00 7 -6.20576202e-01 1.06973142e+00 7.51662511e-01 | -6.20576202e-01 1.06973142e+00 7.51662511e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Be O, PBC = TTT (Configuration in file "config-BeO-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -76.76528516052721 2^p V(r_1,...,r_N) = -76.76528516052733 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 -4.37158886e+00 4.02825760e+00 1.29379671e+00 | -4.37158886e+00 4.02825760e+00 1.29379671e+00 1 3.75951196e+00 -5.31453110e+00 9.50819531e-01 | 3.75951196e+00 -5.31453110e+00 9.50819531e-01 2 2.92292476e+00 -2.07968609e+00 -3.14359153e-01 | 2.92292476e+00 -2.07968609e+00 -3.14359153e-01 3 -2.31084786e+00 3.36595959e+00 -1.93025708e+00 | -2.31084786e+00 3.36595959e+00 -1.93025708e+00 4 -4.37158886e+00 4.02825760e+00 1.29379671e+00 | -4.37158886e+00 4.02825760e+00 1.29379671e+00 5 3.75951196e+00 -5.31453110e+00 9.50819531e-01 | 3.75951196e+00 -5.31453110e+00 9.50819531e-01 6 2.92292476e+00 -2.07968609e+00 -3.14359153e-01 | 2.92292476e+00 -2.07968609e+00 -3.14359153e-01 7 -2.31084786e+00 3.36595959e+00 -1.93025708e+00 | -2.31084786e+00 3.36595959e+00 -1.93025708e+00 8 -4.37158886e+00 4.02825760e+00 1.29379671e+00 | -4.37158886e+00 4.02825760e+00 1.29379671e+00 9 3.75951196e+00 -5.31453110e+00 9.50819531e-01 | 3.75951196e+00 -5.31453110e+00 9.50819531e-01 10 2.92292476e+00 -2.07968609e+00 -3.14359153e-01 | 2.92292476e+00 -2.07968609e+00 -3.14359153e-01 11 -2.31084786e+00 3.36595959e+00 -1.93025708e+00 | -2.31084786e+00 3.36595959e+00 -1.93025708e+00 12 -4.37158886e+00 4.02825760e+00 1.29379671e+00 | -4.37158886e+00 4.02825760e+00 1.29379671e+00 13 3.75951196e+00 -5.31453110e+00 9.50819531e-01 | 3.75951196e+00 -5.31453110e+00 9.50819531e-01 14 2.92292476e+00 -2.07968609e+00 -3.14359153e-01 | 2.92292476e+00 -2.07968609e+00 -3.14359153e-01 15 -2.31084786e+00 3.36595959e+00 -1.93025708e+00 | -2.31084786e+00 3.36595959e+00 -1.93025708e+00 16 -4.37158886e+00 4.02825760e+00 1.29379671e+00 | -4.37158886e+00 4.02825760e+00 1.29379671e+00 17 3.75951196e+00 -5.31453110e+00 9.50819531e-01 | 3.75951196e+00 -5.31453110e+00 9.50819531e-01 18 2.92292476e+00 -2.07968609e+00 -3.14359153e-01 | 2.92292476e+00 -2.07968609e+00 -3.14359153e-01 19 -2.31084786e+00 3.36595959e+00 -1.93025708e+00 | -2.31084786e+00 3.36595959e+00 -1.93025708e+00 20 -4.37158886e+00 4.02825760e+00 1.29379671e+00 | -4.37158886e+00 4.02825760e+00 1.29379671e+00 21 3.75951196e+00 -5.31453110e+00 9.50819531e-01 | 3.75951196e+00 -5.31453110e+00 9.50819531e-01 22 2.92292476e+00 -2.07968609e+00 -3.14359153e-01 | 2.92292476e+00 -2.07968609e+00 -3.14359153e-01 23 -2.31084786e+00 3.36595959e+00 -1.93025708e+00 | -2.31084786e+00 3.36595959e+00 -1.93025708e+00 24 -4.37158886e+00 4.02825760e+00 1.29379671e+00 | -4.37158886e+00 4.02825760e+00 1.29379671e+00 25 3.75951196e+00 -5.31453110e+00 9.50819531e-01 | 3.75951196e+00 -5.31453110e+00 9.50819531e-01 26 2.92292476e+00 -2.07968609e+00 -3.14359153e-01 | 2.92292476e+00 -2.07968609e+00 -3.14359153e-01 27 -2.31084786e+00 3.36595959e+00 -1.93025708e+00 | -2.31084786e+00 3.36595959e+00 -1.93025708e+00 28 -4.37158886e+00 4.02825760e+00 1.29379671e+00 | -4.37158886e+00 4.02825760e+00 1.29379671e+00 29 3.75951196e+00 -5.31453110e+00 9.50819531e-01 | 3.75951196e+00 -5.31453110e+00 9.50819531e-01 30 2.92292476e+00 -2.07968609e+00 -3.14359153e-01 | 2.92292476e+00 -2.07968609e+00 -3.14359153e-01 31 -2.31084786e+00 3.36595959e+00 -1.93025708e+00 | -2.31084786e+00 3.36595959e+00 -1.93025708e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Be O, PBC = TTF (Configuration in file "config-BeO-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -42.29951529775097 2^p V(r_1,...,r_N) = -42.29951529775099 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 -1.79897200e+00 1.40519077e+00 -3.15412938e+00 | -1.79897200e+00 1.40519077e+00 -3.15412938e+00 1 1.25828814e+00 2.26893019e+00 -4.27232536e+00 | 1.25828814e+00 2.26893019e+00 -4.27232536e+00 2 1.16450686e+00 -3.02853017e+00 4.86684951e+00 | 1.16450686e+00 -3.02853017e+00 4.86684951e+00 3 -6.23823001e-01 -6.45590790e-01 2.55960523e+00 | -6.23823001e-01 -6.45590790e-01 2.55960523e+00 4 -1.79897200e+00 1.40519077e+00 -3.15412938e+00 | -1.79897200e+00 1.40519077e+00 -3.15412938e+00 5 1.25828814e+00 2.26893019e+00 -4.27232536e+00 | 1.25828814e+00 2.26893019e+00 -4.27232536e+00 6 1.16450686e+00 -3.02853017e+00 4.86684951e+00 | 1.16450686e+00 -3.02853017e+00 4.86684951e+00 7 -6.23823001e-01 -6.45590790e-01 2.55960523e+00 | -6.23823001e-01 -6.45590790e-01 2.55960523e+00 8 -1.79897200e+00 1.40519077e+00 -3.15412938e+00 | -1.79897200e+00 1.40519077e+00 -3.15412938e+00 9 1.25828814e+00 2.26893019e+00 -4.27232536e+00 | 1.25828814e+00 2.26893019e+00 -4.27232536e+00 10 1.16450686e+00 -3.02853017e+00 4.86684951e+00 | 1.16450686e+00 -3.02853017e+00 4.86684951e+00 11 -6.23823001e-01 -6.45590790e-01 2.55960523e+00 | -6.23823001e-01 -6.45590790e-01 2.55960523e+00 12 -1.79897200e+00 1.40519077e+00 -3.15412938e+00 | -1.79897200e+00 1.40519077e+00 -3.15412938e+00 13 1.25828814e+00 2.26893019e+00 -4.27232536e+00 | 1.25828814e+00 2.26893019e+00 -4.27232536e+00 14 1.16450686e+00 -3.02853017e+00 4.86684951e+00 | 1.16450686e+00 -3.02853017e+00 4.86684951e+00 15 -6.23823001e-01 -6.45590790e-01 2.55960523e+00 | -6.23823001e-01 -6.45590790e-01 2.55960523e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Be O, PBC = TFT (Configuration in file "config-BeO-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -45.66650076861372 2^p V(r_1,...,r_N) = -45.66650076861375 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 -1.80207120e+00 -1.48139465e+00 1.37405159e+00 | -1.80207120e+00 -1.48139465e+00 1.37405159e+00 1 2.63518333e+00 1.81423046e+00 1.87414028e+00 | 2.63518333e+00 1.81423046e+00 1.87414028e+00 2 -1.49617276e+00 -3.60743338e+00 -1.60108213e+00 | -1.49617276e+00 -3.60743338e+00 -1.60108213e+00 3 6.63060642e-01 3.27459758e+00 -1.64710974e+00 | 6.63060642e-01 3.27459758e+00 -1.64710974e+00 4 -1.80207120e+00 -1.48139465e+00 1.37405159e+00 | -1.80207120e+00 -1.48139465e+00 1.37405159e+00 5 2.63518333e+00 1.81423046e+00 1.87414028e+00 | 2.63518333e+00 1.81423046e+00 1.87414028e+00 6 -1.49617276e+00 -3.60743338e+00 -1.60108213e+00 | -1.49617276e+00 -3.60743338e+00 -1.60108213e+00 7 6.63060642e-01 3.27459758e+00 -1.64710974e+00 | 6.63060642e-01 3.27459758e+00 -1.64710974e+00 8 -1.80207120e+00 -1.48139465e+00 1.37405159e+00 | -1.80207120e+00 -1.48139465e+00 1.37405159e+00 9 2.63518333e+00 1.81423046e+00 1.87414028e+00 | 2.63518333e+00 1.81423046e+00 1.87414028e+00 10 -1.49617276e+00 -3.60743338e+00 -1.60108213e+00 | -1.49617276e+00 -3.60743338e+00 -1.60108213e+00 11 6.63060642e-01 3.27459758e+00 -1.64710974e+00 | 6.63060642e-01 3.27459758e+00 -1.64710974e+00 12 -1.80207120e+00 -1.48139465e+00 1.37405159e+00 | -1.80207120e+00 -1.48139465e+00 1.37405159e+00 13 2.63518333e+00 1.81423046e+00 1.87414028e+00 | 2.63518333e+00 1.81423046e+00 1.87414028e+00 14 -1.49617276e+00 -3.60743338e+00 -1.60108213e+00 | -1.49617276e+00 -3.60743338e+00 -1.60108213e+00 15 6.63060642e-01 3.27459758e+00 -1.64710974e+00 | 6.63060642e-01 3.27459758e+00 -1.64710974e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Be O, PBC = TFF (Configuration in file "config-BeO-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -23.814458136257482 2^p V(r_1,...,r_N) = -23.81445813625749 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 -4.35082883e-01 -1.89780616e-01 1.86971043e+00 | -4.35082883e-01 -1.89780616e-01 1.86971043e+00 1 8.50273081e-01 2.18319520e+00 1.42230099e-01 | 8.50273081e-01 2.18319520e+00 1.42230099e-01 2 1.55228882e-01 -1.57061355e+00 3.77085630e-01 | 1.55228882e-01 -1.57061355e+00 3.77085630e-01 3 -5.70419080e-01 -4.22801030e-01 -2.38902615e+00 | -5.70419080e-01 -4.22801030e-01 -2.38902615e+00 4 -4.35082883e-01 -1.89780616e-01 1.86971043e+00 | -4.35082883e-01 -1.89780616e-01 1.86971043e+00 5 8.50273081e-01 2.18319520e+00 1.42230099e-01 | 8.50273081e-01 2.18319520e+00 1.42230099e-01 6 1.55228882e-01 -1.57061355e+00 3.77085630e-01 | 1.55228882e-01 -1.57061355e+00 3.77085630e-01 7 -5.70419080e-01 -4.22801030e-01 -2.38902615e+00 | -5.70419080e-01 -4.22801030e-01 -2.38902615e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Be O, PBC = FTT (Configuration in file "config-BeO-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -35.32929706902585 2^p V(r_1,...,r_N) = -35.329297069025834 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 -2.68391293e+00 -5.25284537e-01 -1.30038932e+00 | -2.68391293e+00 -5.25284537e-01 -1.30038932e+00 1 3.36470254e-01 -7.78718077e-01 -4.66562166e-01 | 3.36470254e-01 -7.78718077e-01 -4.66562166e-01 2 2.26274307e-01 3.07747556e-01 -1.28239455e-02 | 2.26274307e-01 3.07747556e-01 -1.28239455e-02 3 2.12116837e+00 9.96255057e-01 1.77977543e+00 | 2.12116837e+00 9.96255057e-01 1.77977543e+00 4 -2.68391293e+00 -5.25284537e-01 -1.30038932e+00 | -2.68391293e+00 -5.25284537e-01 -1.30038932e+00 5 3.36470254e-01 -7.78718077e-01 -4.66562166e-01 | 3.36470254e-01 -7.78718077e-01 -4.66562166e-01 6 2.26274307e-01 3.07747556e-01 -1.28239455e-02 | 2.26274307e-01 3.07747556e-01 -1.28239455e-02 7 2.12116837e+00 9.96255057e-01 1.77977543e+00 | 2.12116837e+00 9.96255057e-01 1.77977543e+00 8 -2.68391293e+00 -5.25284537e-01 -1.30038932e+00 | -2.68391293e+00 -5.25284537e-01 -1.30038932e+00 9 3.36470254e-01 -7.78718077e-01 -4.66562166e-01 | 3.36470254e-01 -7.78718077e-01 -4.66562166e-01 10 2.26274307e-01 3.07747556e-01 -1.28239455e-02 | 2.26274307e-01 3.07747556e-01 -1.28239455e-02 11 2.12116837e+00 9.96255057e-01 1.77977543e+00 | 2.12116837e+00 9.96255057e-01 1.77977543e+00 12 -2.68391293e+00 -5.25284537e-01 -1.30038932e+00 | -2.68391293e+00 -5.25284537e-01 -1.30038932e+00 13 3.36470254e-01 -7.78718077e-01 -4.66562166e-01 | 3.36470254e-01 -7.78718077e-01 -4.66562166e-01 14 2.26274307e-01 3.07747556e-01 -1.28239455e-02 | 2.26274307e-01 3.07747556e-01 -1.28239455e-02 15 2.12116837e+00 9.96255057e-01 1.77977543e+00 | 2.12116837e+00 9.96255057e-01 1.77977543e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Be O, PBC = FTF (Configuration in file "config-BeO-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -16.12301850643072 2^p V(r_1,...,r_N) = -16.123018506430725 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 -2.47061933e+00 -4.03440701e+00 1.56212995e+00 | -2.47061933e+00 -4.03440701e+00 1.56212995e+00 1 3.21408396e+00 2.79124044e+00 1.92466884e+00 | 3.21408396e+00 2.79124044e+00 1.92466884e+00 2 4.53101113e+00 -3.99258587e+00 -1.44560288e+00 | 4.53101113e+00 -3.99258587e+00 -1.44560288e+00 3 -5.27447576e+00 5.23575244e+00 -2.04119591e+00 | -5.27447576e+00 5.23575244e+00 -2.04119591e+00 4 -2.47061933e+00 -4.03440701e+00 1.56212995e+00 | -2.47061933e+00 -4.03440701e+00 1.56212995e+00 5 3.21408396e+00 2.79124044e+00 1.92466884e+00 | 3.21408396e+00 2.79124044e+00 1.92466884e+00 6 4.53101113e+00 -3.99258587e+00 -1.44560288e+00 | 4.53101113e+00 -3.99258587e+00 -1.44560288e+00 7 -5.27447576e+00 5.23575244e+00 -2.04119591e+00 | -5.27447576e+00 5.23575244e+00 -2.04119591e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Be O, PBC = FFT (Configuration in file "config-BeO-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -21.23437973149848 2^p V(r_1,...,r_N) = -21.23437973149846 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 1.32335498e+00 -1.80634355e+00 4.78697779e+00 | 1.32335498e+00 -1.80634355e+00 4.78697779e+00 1 -3.34862876e+00 1.91853682e+00 3.49907664e+00 | -3.34862876e+00 1.91853682e+00 3.49907664e+00 2 -5.72771160e-01 -2.99888346e+00 -6.38340567e+00 | -5.72771160e-01 -2.99888346e+00 -6.38340567e+00 3 2.59804495e+00 2.88669019e+00 -1.90264877e+00 | 2.59804495e+00 2.88669019e+00 -1.90264877e+00 4 1.32335498e+00 -1.80634355e+00 4.78697779e+00 | 1.32335498e+00 -1.80634355e+00 4.78697779e+00 5 -3.34862876e+00 1.91853682e+00 3.49907664e+00 | -3.34862876e+00 1.91853682e+00 3.49907664e+00 6 -5.72771160e-01 -2.99888346e+00 -6.38340567e+00 | -5.72771160e-01 -2.99888346e+00 -6.38340567e+00 7 2.59804495e+00 2.88669019e+00 -1.90264877e+00 | 2.59804495e+00 2.88669019e+00 -1.90264877e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.