!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 Supported species : Al Co Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 575.3495333099359 2^p V(r_1,...,r_N) = 575.3495333099469 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 8.77026067e+01 -1.06540024e+02 -3.26417948e+01 | 8.77026067e+01 -1.06540024e+02 -3.26417948e+01 1 -1.52692982e+02 9.61380535e+01 -5.86516719e+01 | -1.52692982e+02 9.61380535e+01 -5.86516719e+01 2 -1.75090445e+01 -3.30068712e+01 -1.63802557e+01 | -1.75090445e+01 -3.30068712e+01 -1.63802557e+01 3 8.24994197e+01 4.34088416e+01 1.07673722e+02 | 8.24994197e+01 4.34088416e+01 1.07673722e+02 4 8.77026067e+01 -1.06540024e+02 -3.26417948e+01 | 8.77026067e+01 -1.06540024e+02 -3.26417948e+01 5 -1.52692982e+02 9.61380535e+01 -5.86516719e+01 | -1.52692982e+02 9.61380535e+01 -5.86516719e+01 6 -1.75090445e+01 -3.30068712e+01 -1.63802557e+01 | -1.75090445e+01 -3.30068712e+01 -1.63802557e+01 7 8.24994197e+01 4.34088416e+01 1.07673722e+02 | 8.24994197e+01 4.34088416e+01 1.07673722e+02 8 8.77026067e+01 -1.06540024e+02 -3.26417948e+01 | 8.77026067e+01 -1.06540024e+02 -3.26417948e+01 9 -1.52692982e+02 9.61380535e+01 -5.86516719e+01 | -1.52692982e+02 9.61380535e+01 -5.86516719e+01 10 -1.75090445e+01 -3.30068712e+01 -1.63802557e+01 | -1.75090445e+01 -3.30068712e+01 -1.63802557e+01 11 8.24994197e+01 4.34088416e+01 1.07673722e+02 | 8.24994197e+01 4.34088416e+01 1.07673722e+02 12 8.77026067e+01 -1.06540024e+02 -3.26417948e+01 | 8.77026067e+01 -1.06540024e+02 -3.26417948e+01 13 -1.52692982e+02 9.61380535e+01 -5.86516719e+01 | -1.52692982e+02 9.61380535e+01 -5.86516719e+01 14 -1.75090445e+01 -3.30068712e+01 -1.63802557e+01 | -1.75090445e+01 -3.30068712e+01 -1.63802557e+01 15 8.24994197e+01 4.34088416e+01 1.07673722e+02 | 8.24994197e+01 4.34088416e+01 1.07673722e+02 16 8.77026067e+01 -1.06540024e+02 -3.26417948e+01 | 8.77026067e+01 -1.06540024e+02 -3.26417948e+01 17 -1.52692982e+02 9.61380535e+01 -5.86516719e+01 | -1.52692982e+02 9.61380535e+01 -5.86516719e+01 18 -1.75090445e+01 -3.30068712e+01 -1.63802557e+01 | -1.75090445e+01 -3.30068712e+01 -1.63802557e+01 19 8.24994197e+01 4.34088416e+01 1.07673722e+02 | 8.24994197e+01 4.34088416e+01 1.07673722e+02 20 8.77026067e+01 -1.06540024e+02 -3.26417948e+01 | 8.77026067e+01 -1.06540024e+02 -3.26417948e+01 21 -1.52692982e+02 9.61380535e+01 -5.86516719e+01 | -1.52692982e+02 9.61380535e+01 -5.86516719e+01 22 -1.75090445e+01 -3.30068712e+01 -1.63802557e+01 | -1.75090445e+01 -3.30068712e+01 -1.63802557e+01 23 8.24994197e+01 4.34088416e+01 1.07673722e+02 | 8.24994197e+01 4.34088416e+01 1.07673722e+02 24 8.77026067e+01 -1.06540024e+02 -3.26417948e+01 | 8.77026067e+01 -1.06540024e+02 -3.26417948e+01 25 -1.52692982e+02 9.61380535e+01 -5.86516719e+01 | -1.52692982e+02 9.61380535e+01 -5.86516719e+01 26 -1.75090445e+01 -3.30068712e+01 -1.63802557e+01 | -1.75090445e+01 -3.30068712e+01 -1.63802557e+01 27 8.24994197e+01 4.34088416e+01 1.07673722e+02 | 8.24994197e+01 4.34088416e+01 1.07673722e+02 28 8.77026067e+01 -1.06540024e+02 -3.26417948e+01 | 8.77026067e+01 -1.06540024e+02 -3.26417948e+01 29 -1.52692982e+02 9.61380535e+01 -5.86516719e+01 | -1.52692982e+02 9.61380535e+01 -5.86516719e+01 30 -1.75090445e+01 -3.30068712e+01 -1.63802557e+01 | -1.75090445e+01 -3.30068712e+01 -1.63802557e+01 31 8.24994197e+01 4.34088416e+01 1.07673722e+02 | 8.24994197e+01 4.34088416e+01 1.07673722e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 307.21025457182367 2^p V(r_1,...,r_N) = 307.21025457182316 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 -9.37794970e+01 -8.63266057e+01 -2.61962290e+02 | -9.37794970e+01 -8.63266057e+01 -2.61962290e+02 1 8.32318048e+01 3.74546262e+01 -2.04638130e+02 | 8.32318048e+01 3.74546262e+01 -2.04638130e+02 2 1.05132938e+02 -5.01250000e+01 2.23201456e+02 | 1.05132938e+02 -5.01250000e+01 2.23201456e+02 3 -9.45852462e+01 9.89969795e+01 2.43398963e+02 | -9.45852462e+01 9.89969795e+01 2.43398963e+02 4 -9.37794970e+01 -8.63266057e+01 -2.61962290e+02 | -9.37794970e+01 -8.63266057e+01 -2.61962290e+02 5 8.32318048e+01 3.74546262e+01 -2.04638130e+02 | 8.32318048e+01 3.74546262e+01 -2.04638130e+02 6 1.05132938e+02 -5.01250000e+01 2.23201456e+02 | 1.05132938e+02 -5.01250000e+01 2.23201456e+02 7 -9.45852462e+01 9.89969795e+01 2.43398963e+02 | -9.45852462e+01 9.89969795e+01 2.43398963e+02 8 -9.37794970e+01 -8.63266057e+01 -2.61962290e+02 | -9.37794970e+01 -8.63266057e+01 -2.61962290e+02 9 8.32318048e+01 3.74546262e+01 -2.04638130e+02 | 8.32318048e+01 3.74546262e+01 -2.04638130e+02 10 1.05132938e+02 -5.01250000e+01 2.23201456e+02 | 1.05132938e+02 -5.01250000e+01 2.23201456e+02 11 -9.45852462e+01 9.89969795e+01 2.43398963e+02 | -9.45852462e+01 9.89969795e+01 2.43398963e+02 12 -9.37794970e+01 -8.63266057e+01 -2.61962290e+02 | -9.37794970e+01 -8.63266057e+01 -2.61962290e+02 13 8.32318048e+01 3.74546262e+01 -2.04638130e+02 | 8.32318048e+01 3.74546262e+01 -2.04638130e+02 14 1.05132938e+02 -5.01250000e+01 2.23201456e+02 | 1.05132938e+02 -5.01250000e+01 2.23201456e+02 15 -9.45852462e+01 9.89969795e+01 2.43398963e+02 | -9.45852462e+01 9.89969795e+01 2.43398963e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 291.9959365701516 2^p V(r_1,...,r_N) = 291.99593657015157 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 -1.02166154e+02 -1.79355697e+02 1.08366049e+02 | -1.02166154e+02 -1.79355697e+02 1.08366049e+02 1 1.09453005e+02 1.72604348e+02 1.26835879e+02 | 1.09453005e+02 1.72604348e+02 1.26835879e+02 2 1.15803609e+02 -1.93694113e+02 -1.19878548e+02 | 1.15803609e+02 -1.93694113e+02 -1.19878548e+02 3 -1.23090460e+02 2.00445462e+02 -1.15323380e+02 | -1.23090460e+02 2.00445462e+02 -1.15323380e+02 4 -1.02166154e+02 -1.79355697e+02 1.08366049e+02 | -1.02166154e+02 -1.79355697e+02 1.08366049e+02 5 1.09453005e+02 1.72604348e+02 1.26835879e+02 | 1.09453005e+02 1.72604348e+02 1.26835879e+02 6 1.15803609e+02 -1.93694113e+02 -1.19878548e+02 | 1.15803609e+02 -1.93694113e+02 -1.19878548e+02 7 -1.23090460e+02 2.00445462e+02 -1.15323380e+02 | -1.23090460e+02 2.00445462e+02 -1.15323380e+02 8 -1.02166154e+02 -1.79355697e+02 1.08366049e+02 | -1.02166154e+02 -1.79355697e+02 1.08366049e+02 9 1.09453005e+02 1.72604348e+02 1.26835879e+02 | 1.09453005e+02 1.72604348e+02 1.26835879e+02 10 1.15803609e+02 -1.93694113e+02 -1.19878548e+02 | 1.15803609e+02 -1.93694113e+02 -1.19878548e+02 11 -1.23090460e+02 2.00445462e+02 -1.15323380e+02 | -1.23090460e+02 2.00445462e+02 -1.15323380e+02 12 -1.02166154e+02 -1.79355697e+02 1.08366049e+02 | -1.02166154e+02 -1.79355697e+02 1.08366049e+02 13 1.09453005e+02 1.72604348e+02 1.26835879e+02 | 1.09453005e+02 1.72604348e+02 1.26835879e+02 14 1.15803609e+02 -1.93694113e+02 -1.19878548e+02 | 1.15803609e+02 -1.93694113e+02 -1.19878548e+02 15 -1.23090460e+02 2.00445462e+02 -1.15323380e+02 | -1.23090460e+02 2.00445462e+02 -1.15323380e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 43.193175412367964 2^p V(r_1,...,r_N) = 43.19317541236794 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 -2.40590766e+01 -3.29470742e+01 -4.93629188e+01 | -2.40590766e+01 -3.29470742e+01 -4.93629188e+01 1 1.35038903e+01 4.72648447e+01 -3.46512769e+01 | 1.35038903e+01 4.72648447e+01 -3.46512769e+01 2 1.83453026e+01 -4.23522065e+01 5.00972591e+01 | 1.83453026e+01 -4.23522065e+01 5.00972591e+01 3 -7.79011624e+00 2.80344361e+01 3.39169366e+01 | -7.79011624e+00 2.80344361e+01 3.39169366e+01 4 -2.40590766e+01 -3.29470742e+01 -4.93629188e+01 | -2.40590766e+01 -3.29470742e+01 -4.93629188e+01 5 1.35038903e+01 4.72648447e+01 -3.46512769e+01 | 1.35038903e+01 4.72648447e+01 -3.46512769e+01 6 1.83453026e+01 -4.23522065e+01 5.00972591e+01 | 1.83453026e+01 -4.23522065e+01 5.00972591e+01 7 -7.79011624e+00 2.80344361e+01 3.39169366e+01 | -7.79011624e+00 2.80344361e+01 3.39169366e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 317.9258360247209 2^p V(r_1,...,r_N) = 317.92583602472035 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 -2.36703794e+02 8.69410151e+01 2.72303100e+01 | -2.36703794e+02 8.69410151e+01 2.72303100e+01 1 2.20724417e+02 -1.45718768e+02 7.11678762e+01 | 2.20724417e+02 -1.45718768e+02 7.11678762e+01 2 2.31825225e+02 1.21494880e+02 -1.26003846e+02 | 2.31825225e+02 1.21494880e+02 -1.26003846e+02 3 -2.15845848e+02 -6.27171271e+01 2.76056596e+01 | -2.15845848e+02 -6.27171271e+01 2.76056596e+01 4 -2.36703794e+02 8.69410151e+01 2.72303100e+01 | -2.36703794e+02 8.69410151e+01 2.72303100e+01 5 2.20724417e+02 -1.45718768e+02 7.11678762e+01 | 2.20724417e+02 -1.45718768e+02 7.11678762e+01 6 2.31825225e+02 1.21494880e+02 -1.26003846e+02 | 2.31825225e+02 1.21494880e+02 -1.26003846e+02 7 -2.15845848e+02 -6.27171271e+01 2.76056596e+01 | -2.15845848e+02 -6.27171271e+01 2.76056596e+01 8 -2.36703794e+02 8.69410151e+01 2.72303100e+01 | -2.36703794e+02 8.69410151e+01 2.72303100e+01 9 2.20724417e+02 -1.45718768e+02 7.11678762e+01 | 2.20724417e+02 -1.45718768e+02 7.11678762e+01 10 2.31825225e+02 1.21494880e+02 -1.26003846e+02 | 2.31825225e+02 1.21494880e+02 -1.26003846e+02 11 -2.15845848e+02 -6.27171271e+01 2.76056596e+01 | -2.15845848e+02 -6.27171271e+01 2.76056596e+01 12 -2.36703794e+02 8.69410151e+01 2.72303100e+01 | -2.36703794e+02 8.69410151e+01 2.72303100e+01 13 2.20724417e+02 -1.45718768e+02 7.11678762e+01 | 2.20724417e+02 -1.45718768e+02 7.11678762e+01 14 2.31825225e+02 1.21494880e+02 -1.26003846e+02 | 2.31825225e+02 1.21494880e+02 -1.26003846e+02 15 -2.15845848e+02 -6.27171271e+01 2.76056596e+01 | -2.15845848e+02 -6.27171271e+01 2.76056596e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 171.4967401928598 2^p V(r_1,...,r_N) = 171.4967401928598 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 -2.05556768e+02 1.01238493e+02 -2.14437641e+02 | -2.05556768e+02 1.01238493e+02 -2.14437641e+02 1 2.50519998e+02 -1.04418820e+02 -2.14401964e+02 | 2.50519998e+02 -1.04418820e+02 -2.14401964e+02 2 2.00854693e+02 7.45084889e+01 2.00372276e+02 | 2.00854693e+02 7.45084889e+01 2.00372276e+02 3 -2.45817923e+02 -7.13281615e+01 2.28467329e+02 | -2.45817923e+02 -7.13281615e+01 2.28467329e+02 4 -2.05556768e+02 1.01238493e+02 -2.14437641e+02 | -2.05556768e+02 1.01238493e+02 -2.14437641e+02 5 2.50519998e+02 -1.04418820e+02 -2.14401964e+02 | 2.50519998e+02 -1.04418820e+02 -2.14401964e+02 6 2.00854693e+02 7.45084889e+01 2.00372276e+02 | 2.00854693e+02 7.45084889e+01 2.00372276e+02 7 -2.45817923e+02 -7.13281615e+01 2.28467329e+02 | -2.45817923e+02 -7.13281615e+01 2.28467329e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20.398494435833 2^p V(r_1,...,r_N) = 20.39849443583301 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 -1.43228713e+01 -1.80770588e+01 -1.02049552e+01 | -1.43228713e+01 -1.80770588e+01 -1.02049552e+01 1 1.69727820e+01 1.64287524e+01 -1.28566555e+01 | 1.69727820e+01 1.64287524e+01 -1.28566555e+01 2 1.23531901e+01 -1.61936369e+01 1.01960195e+01 | 1.23531901e+01 -1.61936369e+01 1.01960195e+01 3 -1.50031008e+01 1.78419433e+01 1.28655912e+01 | -1.50031008e+01 1.78419433e+01 1.28655912e+01 4 -1.43228713e+01 -1.80770588e+01 -1.02049552e+01 | -1.43228713e+01 -1.80770588e+01 -1.02049552e+01 5 1.69727820e+01 1.64287524e+01 -1.28566555e+01 | 1.69727820e+01 1.64287524e+01 -1.28566555e+01 6 1.23531901e+01 -1.61936369e+01 1.01960195e+01 | 1.23531901e+01 -1.61936369e+01 1.01960195e+01 7 -1.50031008e+01 1.78419433e+01 1.28655912e+01 | -1.50031008e+01 1.78419433e+01 1.28655912e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTT (Configuration in file "config-Co-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)) = 164.29365462661167 2^p V(r_1,...,r_N) = 164.29365462661687 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 -8.07111891e+00 1.75745042e+01 3.06930558e+00 | -8.07111891e+00 1.75745042e+01 3.06930558e+00 1 -2.64120718e+00 -1.56142051e+01 1.06231961e+01 | -2.64120718e+00 -1.56142051e+01 1.06231961e+01 2 -2.76937610e+00 2.22212598e+01 -1.70093356e+01 | -2.76937610e+00 2.22212598e+01 -1.70093356e+01 3 1.34817022e+01 -2.41815589e+01 3.31683394e+00 | 1.34817022e+01 -2.41815589e+01 3.31683394e+00 4 -8.07111891e+00 1.75745042e+01 3.06930558e+00 | -8.07111891e+00 1.75745042e+01 3.06930558e+00 5 -2.64120718e+00 -1.56142051e+01 1.06231961e+01 | -2.64120718e+00 -1.56142051e+01 1.06231961e+01 6 -2.76937610e+00 2.22212598e+01 -1.70093356e+01 | -2.76937610e+00 2.22212598e+01 -1.70093356e+01 7 1.34817022e+01 -2.41815589e+01 3.31683394e+00 | 1.34817022e+01 -2.41815589e+01 3.31683394e+00 8 -8.07111891e+00 1.75745042e+01 3.06930558e+00 | -8.07111891e+00 1.75745042e+01 3.06930558e+00 9 -2.64120718e+00 -1.56142051e+01 1.06231961e+01 | -2.64120718e+00 -1.56142051e+01 1.06231961e+01 10 -2.76937610e+00 2.22212598e+01 -1.70093356e+01 | -2.76937610e+00 2.22212598e+01 -1.70093356e+01 11 1.34817022e+01 -2.41815589e+01 3.31683394e+00 | 1.34817022e+01 -2.41815589e+01 3.31683394e+00 12 -8.07111891e+00 1.75745042e+01 3.06930558e+00 | -8.07111891e+00 1.75745042e+01 3.06930558e+00 13 -2.64120718e+00 -1.56142051e+01 1.06231961e+01 | -2.64120718e+00 -1.56142051e+01 1.06231961e+01 14 -2.76937610e+00 2.22212598e+01 -1.70093356e+01 | -2.76937610e+00 2.22212598e+01 -1.70093356e+01 15 1.34817022e+01 -2.41815589e+01 3.31683394e+00 | 1.34817022e+01 -2.41815589e+01 3.31683394e+00 16 -8.07111891e+00 1.75745042e+01 3.06930558e+00 | -8.07111891e+00 1.75745042e+01 3.06930558e+00 17 -2.64120718e+00 -1.56142051e+01 1.06231961e+01 | -2.64120718e+00 -1.56142051e+01 1.06231961e+01 18 -2.76937610e+00 2.22212598e+01 -1.70093356e+01 | -2.76937610e+00 2.22212598e+01 -1.70093356e+01 19 1.34817022e+01 -2.41815589e+01 3.31683394e+00 | 1.34817022e+01 -2.41815589e+01 3.31683394e+00 20 -8.07111891e+00 1.75745042e+01 3.06930558e+00 | -8.07111891e+00 1.75745042e+01 3.06930558e+00 21 -2.64120718e+00 -1.56142051e+01 1.06231961e+01 | -2.64120718e+00 -1.56142051e+01 1.06231961e+01 22 -2.76937610e+00 2.22212598e+01 -1.70093356e+01 | -2.76937610e+00 2.22212598e+01 -1.70093356e+01 23 1.34817022e+01 -2.41815589e+01 3.31683394e+00 | 1.34817022e+01 -2.41815589e+01 3.31683394e+00 24 -8.07111891e+00 1.75745042e+01 3.06930558e+00 | -8.07111891e+00 1.75745042e+01 3.06930558e+00 25 -2.64120718e+00 -1.56142051e+01 1.06231961e+01 | -2.64120718e+00 -1.56142051e+01 1.06231961e+01 26 -2.76937610e+00 2.22212598e+01 -1.70093356e+01 | -2.76937610e+00 2.22212598e+01 -1.70093356e+01 27 1.34817022e+01 -2.41815589e+01 3.31683394e+00 | 1.34817022e+01 -2.41815589e+01 3.31683394e+00 28 -8.07111891e+00 1.75745042e+01 3.06930558e+00 | -8.07111891e+00 1.75745042e+01 3.06930558e+00 29 -2.64120718e+00 -1.56142051e+01 1.06231961e+01 | -2.64120718e+00 -1.56142051e+01 1.06231961e+01 30 -2.76937610e+00 2.22212598e+01 -1.70093356e+01 | -2.76937610e+00 2.22212598e+01 -1.70093356e+01 31 1.34817022e+01 -2.41815589e+01 3.31683394e+00 | 1.34817022e+01 -2.41815589e+01 3.31683394e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTF (Configuration in file "config-Co-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)) = 69.66846990542132 2^p V(r_1,...,r_N) = 69.66846990542139 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 6.81164227e+00 -1.07124190e+01 -2.56744258e+01 | 6.81164227e+00 -1.07124190e+01 -2.56744258e+01 1 -1.37244471e+01 2.06452478e+01 -2.88898352e+01 | -1.37244471e+01 2.06452478e+01 -2.88898352e+01 2 1.78088852e+01 -1.83050916e+01 3.03596131e+01 | 1.78088852e+01 -1.83050916e+01 3.03596131e+01 3 -1.08960804e+01 8.37226281e+00 2.42046479e+01 | -1.08960804e+01 8.37226281e+00 2.42046479e+01 4 6.81164227e+00 -1.07124190e+01 -2.56744258e+01 | 6.81164227e+00 -1.07124190e+01 -2.56744258e+01 5 -1.37244471e+01 2.06452478e+01 -2.88898352e+01 | -1.37244471e+01 2.06452478e+01 -2.88898352e+01 6 1.78088852e+01 -1.83050916e+01 3.03596131e+01 | 1.78088852e+01 -1.83050916e+01 3.03596131e+01 7 -1.08960804e+01 8.37226281e+00 2.42046479e+01 | -1.08960804e+01 8.37226281e+00 2.42046479e+01 8 6.81164227e+00 -1.07124190e+01 -2.56744258e+01 | 6.81164227e+00 -1.07124190e+01 -2.56744258e+01 9 -1.37244471e+01 2.06452478e+01 -2.88898352e+01 | -1.37244471e+01 2.06452478e+01 -2.88898352e+01 10 1.78088852e+01 -1.83050916e+01 3.03596131e+01 | 1.78088852e+01 -1.83050916e+01 3.03596131e+01 11 -1.08960804e+01 8.37226281e+00 2.42046479e+01 | -1.08960804e+01 8.37226281e+00 2.42046479e+01 12 6.81164227e+00 -1.07124190e+01 -2.56744258e+01 | 6.81164227e+00 -1.07124190e+01 -2.56744258e+01 13 -1.37244471e+01 2.06452478e+01 -2.88898352e+01 | -1.37244471e+01 2.06452478e+01 -2.88898352e+01 14 1.78088852e+01 -1.83050916e+01 3.03596131e+01 | 1.78088852e+01 -1.83050916e+01 3.03596131e+01 15 -1.08960804e+01 8.37226281e+00 2.42046479e+01 | -1.08960804e+01 8.37226281e+00 2.42046479e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFT (Configuration in file "config-Co-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)) = 69.58795928817545 2^p V(r_1,...,r_N) = 69.58795928817541 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 2.79862656e+01 -3.06677303e+01 3.28413257e+01 | 2.79862656e+01 -3.06677303e+01 3.28413257e+01 1 4.07191826e+00 2.73365348e+01 2.71926519e+01 | 4.07191826e+00 2.73365348e+01 2.71926519e+01 2 -1.93086431e+01 -2.33751323e+01 -3.11080795e+01 | -1.93086431e+01 -2.33751323e+01 -3.11080795e+01 3 -1.27495408e+01 2.67063278e+01 -2.89258981e+01 | -1.27495408e+01 2.67063278e+01 -2.89258981e+01 4 2.79862656e+01 -3.06677303e+01 3.28413257e+01 | 2.79862656e+01 -3.06677303e+01 3.28413257e+01 5 4.07191826e+00 2.73365348e+01 2.71926519e+01 | 4.07191826e+00 2.73365348e+01 2.71926519e+01 6 -1.93086431e+01 -2.33751323e+01 -3.11080795e+01 | -1.93086431e+01 -2.33751323e+01 -3.11080795e+01 7 -1.27495408e+01 2.67063278e+01 -2.89258981e+01 | -1.27495408e+01 2.67063278e+01 -2.89258981e+01 8 2.79862656e+01 -3.06677303e+01 3.28413257e+01 | 2.79862656e+01 -3.06677303e+01 3.28413257e+01 9 4.07191826e+00 2.73365348e+01 2.71926519e+01 | 4.07191826e+00 2.73365348e+01 2.71926519e+01 10 -1.93086431e+01 -2.33751323e+01 -3.11080795e+01 | -1.93086431e+01 -2.33751323e+01 -3.11080795e+01 11 -1.27495408e+01 2.67063278e+01 -2.89258981e+01 | -1.27495408e+01 2.67063278e+01 -2.89258981e+01 12 2.79862656e+01 -3.06677303e+01 3.28413257e+01 | 2.79862656e+01 -3.06677303e+01 3.28413257e+01 13 4.07191826e+00 2.73365348e+01 2.71926519e+01 | 4.07191826e+00 2.73365348e+01 2.71926519e+01 14 -1.93086431e+01 -2.33751323e+01 -3.11080795e+01 | -1.93086431e+01 -2.33751323e+01 -3.11080795e+01 15 -1.27495408e+01 2.67063278e+01 -2.89258981e+01 | -1.27495408e+01 2.67063278e+01 -2.89258981e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFF (Configuration in file "config-Co-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)) = 21.949226493994956 2^p V(r_1,...,r_N) = 21.949226493994942 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 1.25150975e+01 -3.24836163e+01 -2.74068691e+01 | 1.25150975e+01 -3.24836163e+01 -2.74068691e+01 1 -1.11379747e+00 2.43593825e+01 -2.79517925e+01 | -1.11379747e+00 2.43593825e+01 -2.79517925e+01 2 -1.22391171e+00 -2.29930198e+01 2.77864303e+01 | -1.22391171e+00 -2.29930198e+01 2.77864303e+01 3 -1.01773883e+01 3.11172536e+01 2.75722313e+01 | -1.01773883e+01 3.11172536e+01 2.75722313e+01 4 1.25150975e+01 -3.24836163e+01 -2.74068691e+01 | 1.25150975e+01 -3.24836163e+01 -2.74068691e+01 5 -1.11379747e+00 2.43593825e+01 -2.79517925e+01 | -1.11379747e+00 2.43593825e+01 -2.79517925e+01 6 -1.22391171e+00 -2.29930198e+01 2.77864303e+01 | -1.22391171e+00 -2.29930198e+01 2.77864303e+01 7 -1.01773883e+01 3.11172536e+01 2.75722313e+01 | -1.01773883e+01 3.11172536e+01 2.75722313e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTT (Configuration in file "config-Co-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)) = 46.323298389586476 2^p V(r_1,...,r_N) = 46.323298389586256 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 -1.79560568e+01 -3.09519612e+01 -3.28797326e+01 | -1.79560568e+01 -3.09519612e+01 -3.28797326e+01 1 1.37678398e+01 1.33509745e+01 -1.35761354e+01 | 1.37678398e+01 1.33509745e+01 -1.35761354e+01 2 1.96737787e+01 -1.52330677e+01 1.52811553e+01 | 1.96737787e+01 -1.52330677e+01 1.52811553e+01 3 -1.54855617e+01 3.28340544e+01 3.11747126e+01 | -1.54855617e+01 3.28340544e+01 3.11747126e+01 4 -1.79560568e+01 -3.09519612e+01 -3.28797326e+01 | -1.79560568e+01 -3.09519612e+01 -3.28797326e+01 5 1.37678398e+01 1.33509745e+01 -1.35761354e+01 | 1.37678398e+01 1.33509745e+01 -1.35761354e+01 6 1.96737787e+01 -1.52330677e+01 1.52811553e+01 | 1.96737787e+01 -1.52330677e+01 1.52811553e+01 7 -1.54855617e+01 3.28340544e+01 3.11747126e+01 | -1.54855617e+01 3.28340544e+01 3.11747126e+01 8 -1.79560568e+01 -3.09519612e+01 -3.28797326e+01 | -1.79560568e+01 -3.09519612e+01 -3.28797326e+01 9 1.37678398e+01 1.33509745e+01 -1.35761354e+01 | 1.37678398e+01 1.33509745e+01 -1.35761354e+01 10 1.96737787e+01 -1.52330677e+01 1.52811553e+01 | 1.96737787e+01 -1.52330677e+01 1.52811553e+01 11 -1.54855617e+01 3.28340544e+01 3.11747126e+01 | -1.54855617e+01 3.28340544e+01 3.11747126e+01 12 -1.79560568e+01 -3.09519612e+01 -3.28797326e+01 | -1.79560568e+01 -3.09519612e+01 -3.28797326e+01 13 1.37678398e+01 1.33509745e+01 -1.35761354e+01 | 1.37678398e+01 1.33509745e+01 -1.35761354e+01 14 1.96737787e+01 -1.52330677e+01 1.52811553e+01 | 1.96737787e+01 -1.52330677e+01 1.52811553e+01 15 -1.54855617e+01 3.28340544e+01 3.11747126e+01 | -1.54855617e+01 3.28340544e+01 3.11747126e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTF (Configuration in file "config-Co-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)) = 23.596075778933166 2^p V(r_1,...,r_N) = 23.596075778933148 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 -2.68159107e+01 -1.43636795e+01 -2.29340501e+01 | -2.68159107e+01 -1.43636795e+01 -2.29340501e+01 1 3.59490080e+01 2.11054743e+01 -3.11300247e+01 | 3.59490080e+01 2.11054743e+01 -3.11300247e+01 2 2.53210104e+01 -2.22626847e+01 3.17752769e+01 | 2.53210104e+01 -2.22626847e+01 3.17752769e+01 3 -3.44541077e+01 1.55208899e+01 2.22887979e+01 | -3.44541077e+01 1.55208899e+01 2.22887979e+01 4 -2.68159107e+01 -1.43636795e+01 -2.29340501e+01 | -2.68159107e+01 -1.43636795e+01 -2.29340501e+01 5 3.59490080e+01 2.11054743e+01 -3.11300247e+01 | 3.59490080e+01 2.11054743e+01 -3.11300247e+01 6 2.53210104e+01 -2.22626847e+01 3.17752769e+01 | 2.53210104e+01 -2.22626847e+01 3.17752769e+01 7 -3.44541077e+01 1.55208899e+01 2.22887979e+01 | -3.44541077e+01 1.55208899e+01 2.22887979e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FFT (Configuration in file "config-Co-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)) = 15.157647355605146 2^p V(r_1,...,r_N) = 15.15764735560513 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 -1.64603536e+01 -2.85292876e+01 1.09354616e+01 | -1.64603536e+01 -2.85292876e+01 1.09354616e+01 1 2.43438164e+01 2.24413686e+01 1.10004249e+01 | 2.43438164e+01 2.24413686e+01 1.10004249e+01 2 1.92868722e+01 -1.57813203e+01 -1.38200416e+00 | 1.92868722e+01 -1.57813203e+01 -1.38200416e+00 3 -2.71703349e+01 2.18692394e+01 -2.05538824e+01 | -2.71703349e+01 2.18692394e+01 -2.05538824e+01 4 -1.64603536e+01 -2.85292876e+01 1.09354616e+01 | -1.64603536e+01 -2.85292876e+01 1.09354616e+01 5 2.43438164e+01 2.24413686e+01 1.10004249e+01 | 2.43438164e+01 2.24413686e+01 1.10004249e+01 6 1.92868722e+01 -1.57813203e+01 -1.38200416e+00 | 1.92868722e+01 -1.57813203e+01 -1.38200416e+00 7 -2.71703349e+01 2.18692394e+01 -2.05538824e+01 | -2.71703349e+01 2.18692394e+01 -2.05538824e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-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)) = 99.1221920658196 2^p V(r_1,...,r_N) = 99.12219206582117 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 2.07693424e+01 1.26213792e+01 4.38124304e+00 | 2.07693424e+01 1.26213792e+01 4.38124304e+00 1 -1.74653356e+01 -9.96553299e+00 7.53418442e+00 | -1.74653356e+01 -9.96553299e+00 7.53418442e+00 2 -9.89611986e+00 7.64138198e-01 -4.42301622e+00 | -9.89611986e+00 7.64138198e-01 -4.42301622e+00 3 6.59211310e+00 -3.41998437e+00 -7.49241123e+00 | 6.59211310e+00 -3.41998437e+00 -7.49241123e+00 4 2.07693424e+01 1.26213792e+01 4.38124304e+00 | 2.07693424e+01 1.26213792e+01 4.38124304e+00 5 -1.74653356e+01 -9.96553299e+00 7.53418442e+00 | -1.74653356e+01 -9.96553299e+00 7.53418442e+00 6 -9.89611986e+00 7.64138198e-01 -4.42301622e+00 | -9.89611986e+00 7.64138198e-01 -4.42301622e+00 7 6.59211310e+00 -3.41998437e+00 -7.49241123e+00 | 6.59211310e+00 -3.41998437e+00 -7.49241123e+00 8 2.07693424e+01 1.26213792e+01 4.38124304e+00 | 2.07693424e+01 1.26213792e+01 4.38124304e+00 9 -1.74653356e+01 -9.96553299e+00 7.53418442e+00 | -1.74653356e+01 -9.96553299e+00 7.53418442e+00 10 -9.89611986e+00 7.64138198e-01 -4.42301622e+00 | -9.89611986e+00 7.64138198e-01 -4.42301622e+00 11 6.59211310e+00 -3.41998437e+00 -7.49241123e+00 | 6.59211310e+00 -3.41998437e+00 -7.49241123e+00 12 2.07693424e+01 1.26213792e+01 4.38124304e+00 | 2.07693424e+01 1.26213792e+01 4.38124304e+00 13 -1.74653356e+01 -9.96553299e+00 7.53418442e+00 | -1.74653356e+01 -9.96553299e+00 7.53418442e+00 14 -9.89611986e+00 7.64138198e-01 -4.42301622e+00 | -9.89611986e+00 7.64138198e-01 -4.42301622e+00 15 6.59211310e+00 -3.41998437e+00 -7.49241123e+00 | 6.59211310e+00 -3.41998437e+00 -7.49241123e+00 16 2.07693424e+01 1.26213792e+01 4.38124304e+00 | 2.07693424e+01 1.26213792e+01 4.38124304e+00 17 -1.74653356e+01 -9.96553299e+00 7.53418442e+00 | -1.74653356e+01 -9.96553299e+00 7.53418442e+00 18 -9.89611986e+00 7.64138198e-01 -4.42301622e+00 | -9.89611986e+00 7.64138198e-01 -4.42301622e+00 19 6.59211310e+00 -3.41998437e+00 -7.49241123e+00 | 6.59211310e+00 -3.41998437e+00 -7.49241123e+00 20 2.07693424e+01 1.26213792e+01 4.38124304e+00 | 2.07693424e+01 1.26213792e+01 4.38124304e+00 21 -1.74653356e+01 -9.96553299e+00 7.53418442e+00 | -1.74653356e+01 -9.96553299e+00 7.53418442e+00 22 -9.89611986e+00 7.64138198e-01 -4.42301622e+00 | -9.89611986e+00 7.64138198e-01 -4.42301622e+00 23 6.59211310e+00 -3.41998437e+00 -7.49241123e+00 | 6.59211310e+00 -3.41998437e+00 -7.49241123e+00 24 2.07693424e+01 1.26213792e+01 4.38124304e+00 | 2.07693424e+01 1.26213792e+01 4.38124304e+00 25 -1.74653356e+01 -9.96553299e+00 7.53418442e+00 | -1.74653356e+01 -9.96553299e+00 7.53418442e+00 26 -9.89611986e+00 7.64138198e-01 -4.42301622e+00 | -9.89611986e+00 7.64138198e-01 -4.42301622e+00 27 6.59211310e+00 -3.41998437e+00 -7.49241123e+00 | 6.59211310e+00 -3.41998437e+00 -7.49241123e+00 28 2.07693424e+01 1.26213792e+01 4.38124304e+00 | 2.07693424e+01 1.26213792e+01 4.38124304e+00 29 -1.74653356e+01 -9.96553299e+00 7.53418442e+00 | -1.74653356e+01 -9.96553299e+00 7.53418442e+00 30 -9.89611986e+00 7.64138198e-01 -4.42301622e+00 | -9.89611986e+00 7.64138198e-01 -4.42301622e+00 31 6.59211310e+00 -3.41998437e+00 -7.49241123e+00 | 6.59211310e+00 -3.41998437e+00 -7.49241123e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-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)) = 18.48084519527494 2^p V(r_1,...,r_N) = 18.480845195274973 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 -1.09417290e+01 5.24882911e+00 -1.84013184e+01 | -1.09417290e+01 5.24882911e+00 -1.84013184e+01 1 1.34343308e+01 -3.79528681e+00 -1.70028428e+01 | 1.34343308e+01 -3.79528681e+00 -1.70028428e+01 2 1.11141926e+01 5.06101657e+00 1.18797407e+01 | 1.11141926e+01 5.06101657e+00 1.18797407e+01 3 -1.36067943e+01 -6.51455887e+00 2.35244205e+01 | -1.36067943e+01 -6.51455887e+00 2.35244205e+01 4 -1.09417290e+01 5.24882911e+00 -1.84013184e+01 | -1.09417290e+01 5.24882911e+00 -1.84013184e+01 5 1.34343308e+01 -3.79528681e+00 -1.70028428e+01 | 1.34343308e+01 -3.79528681e+00 -1.70028428e+01 6 1.11141926e+01 5.06101657e+00 1.18797407e+01 | 1.11141926e+01 5.06101657e+00 1.18797407e+01 7 -1.36067943e+01 -6.51455887e+00 2.35244205e+01 | -1.36067943e+01 -6.51455887e+00 2.35244205e+01 8 -1.09417290e+01 5.24882911e+00 -1.84013184e+01 | -1.09417290e+01 5.24882911e+00 -1.84013184e+01 9 1.34343308e+01 -3.79528681e+00 -1.70028428e+01 | 1.34343308e+01 -3.79528681e+00 -1.70028428e+01 10 1.11141926e+01 5.06101657e+00 1.18797407e+01 | 1.11141926e+01 5.06101657e+00 1.18797407e+01 11 -1.36067943e+01 -6.51455887e+00 2.35244205e+01 | -1.36067943e+01 -6.51455887e+00 2.35244205e+01 12 -1.09417290e+01 5.24882911e+00 -1.84013184e+01 | -1.09417290e+01 5.24882911e+00 -1.84013184e+01 13 1.34343308e+01 -3.79528681e+00 -1.70028428e+01 | 1.34343308e+01 -3.79528681e+00 -1.70028428e+01 14 1.11141926e+01 5.06101657e+00 1.18797407e+01 | 1.11141926e+01 5.06101657e+00 1.18797407e+01 15 -1.36067943e+01 -6.51455887e+00 2.35244205e+01 | -1.36067943e+01 -6.51455887e+00 2.35244205e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-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)) = 20.789424351957486 2^p V(r_1,...,r_N) = 20.789424351957464 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 3.70087497e+00 -1.70660813e+01 -6.68489659e+00 | 3.70087497e+00 -1.70660813e+01 -6.68489659e+00 1 -8.36153988e+00 2.44893527e+01 -1.00222672e+01 | -8.36153988e+00 2.44893527e+01 -1.00222672e+01 2 -4.09391257e+00 -2.12410985e+01 9.96377676e+00 | -4.09391257e+00 -2.12410985e+01 9.96377676e+00 3 8.75457749e+00 1.38178271e+01 6.74338703e+00 | 8.75457749e+00 1.38178271e+01 6.74338703e+00 4 3.70087497e+00 -1.70660813e+01 -6.68489659e+00 | 3.70087497e+00 -1.70660813e+01 -6.68489659e+00 5 -8.36153988e+00 2.44893527e+01 -1.00222672e+01 | -8.36153988e+00 2.44893527e+01 -1.00222672e+01 6 -4.09391257e+00 -2.12410985e+01 9.96377676e+00 | -4.09391257e+00 -2.12410985e+01 9.96377676e+00 7 8.75457749e+00 1.38178271e+01 6.74338703e+00 | 8.75457749e+00 1.38178271e+01 6.74338703e+00 8 3.70087497e+00 -1.70660813e+01 -6.68489659e+00 | 3.70087497e+00 -1.70660813e+01 -6.68489659e+00 9 -8.36153988e+00 2.44893527e+01 -1.00222672e+01 | -8.36153988e+00 2.44893527e+01 -1.00222672e+01 10 -4.09391257e+00 -2.12410985e+01 9.96377676e+00 | -4.09391257e+00 -2.12410985e+01 9.96377676e+00 11 8.75457749e+00 1.38178271e+01 6.74338703e+00 | 8.75457749e+00 1.38178271e+01 6.74338703e+00 12 3.70087497e+00 -1.70660813e+01 -6.68489659e+00 | 3.70087497e+00 -1.70660813e+01 -6.68489659e+00 13 -8.36153988e+00 2.44893527e+01 -1.00222672e+01 | -8.36153988e+00 2.44893527e+01 -1.00222672e+01 14 -4.09391257e+00 -2.12410985e+01 9.96377676e+00 | -4.09391257e+00 -2.12410985e+01 9.96377676e+00 15 8.75457749e+00 1.38178271e+01 6.74338703e+00 | 8.75457749e+00 1.38178271e+01 6.74338703e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.162803524031105 2^p V(r_1,...,r_N) = -9.162803524031103 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 -2.03322203e+00 -1.35560341e+01 -1.87938505e+01 | -2.03322203e+00 -1.35560341e+01 -1.87938505e+01 1 2.01737112e+00 1.81963055e+01 -1.46944131e+01 | 2.01737112e+00 1.81963055e+01 -1.46944131e+01 2 3.28766787e+00 -1.86170068e+01 1.50176320e+01 | 3.28766787e+00 -1.86170068e+01 1.50176320e+01 3 -3.27181696e+00 1.39767354e+01 1.84706316e+01 | -3.27181696e+00 1.39767354e+01 1.84706316e+01 4 -2.03322203e+00 -1.35560341e+01 -1.87938505e+01 | -2.03322203e+00 -1.35560341e+01 -1.87938505e+01 5 2.01737112e+00 1.81963055e+01 -1.46944131e+01 | 2.01737112e+00 1.81963055e+01 -1.46944131e+01 6 3.28766787e+00 -1.86170068e+01 1.50176320e+01 | 3.28766787e+00 -1.86170068e+01 1.50176320e+01 7 -3.27181696e+00 1.39767354e+01 1.84706316e+01 | -3.27181696e+00 1.39767354e+01 1.84706316e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-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)) = 29.509510387248646 2^p V(r_1,...,r_N) = 29.509510387248596 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 -2.25488387e+01 -1.02297846e+01 -1.18255134e+01 | -2.25488387e+01 -1.02297846e+01 -1.18255134e+01 1 1.92578253e+01 1.29981467e+01 -8.32550785e+00 | 1.92578253e+01 1.29981467e+01 -8.32550785e+00 2 2.10574153e+01 -1.42209570e+01 9.46513955e+00 | 2.10574153e+01 -1.42209570e+01 9.46513955e+00 3 -1.77664018e+01 1.14525950e+01 1.06858817e+01 | -1.77664018e+01 1.14525950e+01 1.06858817e+01 4 -2.25488387e+01 -1.02297846e+01 -1.18255134e+01 | -2.25488387e+01 -1.02297846e+01 -1.18255134e+01 5 1.92578253e+01 1.29981467e+01 -8.32550785e+00 | 1.92578253e+01 1.29981467e+01 -8.32550785e+00 6 2.10574153e+01 -1.42209570e+01 9.46513955e+00 | 2.10574153e+01 -1.42209570e+01 9.46513955e+00 7 -1.77664018e+01 1.14525950e+01 1.06858817e+01 | -1.77664018e+01 1.14525950e+01 1.06858817e+01 8 -2.25488387e+01 -1.02297846e+01 -1.18255134e+01 | -2.25488387e+01 -1.02297846e+01 -1.18255134e+01 9 1.92578253e+01 1.29981467e+01 -8.32550785e+00 | 1.92578253e+01 1.29981467e+01 -8.32550785e+00 10 2.10574153e+01 -1.42209570e+01 9.46513955e+00 | 2.10574153e+01 -1.42209570e+01 9.46513955e+00 11 -1.77664018e+01 1.14525950e+01 1.06858817e+01 | -1.77664018e+01 1.14525950e+01 1.06858817e+01 12 -2.25488387e+01 -1.02297846e+01 -1.18255134e+01 | -2.25488387e+01 -1.02297846e+01 -1.18255134e+01 13 1.92578253e+01 1.29981467e+01 -8.32550785e+00 | 1.92578253e+01 1.29981467e+01 -8.32550785e+00 14 2.10574153e+01 -1.42209570e+01 9.46513955e+00 | 2.10574153e+01 -1.42209570e+01 9.46513955e+00 15 -1.77664018e+01 1.14525950e+01 1.06858817e+01 | -1.77664018e+01 1.14525950e+01 1.06858817e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-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)) = 9.62263575908585 2^p V(r_1,...,r_N) = 9.62263575908585 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 -1.76630212e+01 -2.78195845e+00 -2.07902364e+01 | -1.76630212e+01 -2.78195845e+00 -2.07902364e+01 1 2.30425982e+01 2.51977007e+00 -1.92813448e+01 | 2.30425982e+01 2.51977007e+00 -1.92813448e+01 2 1.89345089e+01 -1.84930705e+00 1.86987999e+01 | 1.89345089e+01 -1.84930705e+00 1.86987999e+01 3 -2.43140858e+01 2.11149544e+00 2.13727813e+01 | -2.43140858e+01 2.11149544e+00 2.13727813e+01 4 -1.76630212e+01 -2.78195845e+00 -2.07902364e+01 | -1.76630212e+01 -2.78195845e+00 -2.07902364e+01 5 2.30425982e+01 2.51977007e+00 -1.92813448e+01 | 2.30425982e+01 2.51977007e+00 -1.92813448e+01 6 1.89345089e+01 -1.84930705e+00 1.86987999e+01 | 1.89345089e+01 -1.84930705e+00 1.86987999e+01 7 -2.43140858e+01 2.11149544e+00 2.13727813e+01 | -2.43140858e+01 2.11149544e+00 2.13727813e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-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)) = -1.3480962859205494 2^p V(r_1,...,r_N) = -1.3480962859205494 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 -2.23666764e+01 -1.67143633e+01 4.57657139e+00 | -2.23666764e+01 -1.67143633e+01 4.57657139e+00 1 2.24997466e+01 1.92055746e+01 5.14851129e+00 | 2.24997466e+01 1.92055746e+01 5.14851129e+00 2 1.75647835e+01 -2.24623574e+01 -4.55462237e+00 | 1.75647835e+01 -2.24623574e+01 -4.55462237e+00 3 -1.76978538e+01 1.99711460e+01 -5.17046031e+00 | -1.76978538e+01 1.99711460e+01 -5.17046031e+00 4 -2.23666764e+01 -1.67143633e+01 4.57657139e+00 | -2.23666764e+01 -1.67143633e+01 4.57657139e+00 5 2.24997466e+01 1.92055746e+01 5.14851129e+00 | 2.24997466e+01 1.92055746e+01 5.14851129e+00 6 1.75647835e+01 -2.24623574e+01 -4.55462237e+00 | 1.75647835e+01 -2.24623574e+01 -4.55462237e+00 7 -1.76978538e+01 1.99711460e+01 -5.17046031e+00 | -1.76978538e+01 1.99711460e+01 -5.17046031e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = TTT (Configuration in file "config-AlCoNi-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)) = 226.2119175122443 2^p V(r_1,...,r_N) = 226.21191751224708 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 1.16210678e+01 8.63044622e+01 -3.58089674e+01 | 1.16210678e+01 8.63044622e+01 -3.58089674e+01 1 -3.14669849e+01 -1.13230161e+02 3.92476964e+01 | -3.14669849e+01 -1.13230161e+02 3.92476964e+01 2 1.22337326e+01 6.05932897e+01 4.71646402e+01 | 1.22337326e+01 6.05932897e+01 4.71646402e+01 3 7.61218450e+00 -3.36675910e+01 -5.06033692e+01 | 7.61218450e+00 -3.36675910e+01 -5.06033692e+01 4 1.16210678e+01 8.63044622e+01 -3.58089674e+01 | 1.16210678e+01 8.63044622e+01 -3.58089674e+01 5 -3.14669849e+01 -1.13230161e+02 3.92476964e+01 | -3.14669849e+01 -1.13230161e+02 3.92476964e+01 6 1.22337326e+01 6.05932897e+01 4.71646402e+01 | 1.22337326e+01 6.05932897e+01 4.71646402e+01 7 7.61218450e+00 -3.36675910e+01 -5.06033692e+01 | 7.61218450e+00 -3.36675910e+01 -5.06033692e+01 8 1.16210678e+01 8.63044622e+01 -3.58089674e+01 | 1.16210678e+01 8.63044622e+01 -3.58089674e+01 9 -3.14669849e+01 -1.13230161e+02 3.92476964e+01 | -3.14669849e+01 -1.13230161e+02 3.92476964e+01 10 1.22337326e+01 6.05932897e+01 4.71646402e+01 | 1.22337326e+01 6.05932897e+01 4.71646402e+01 11 7.61218450e+00 -3.36675910e+01 -5.06033692e+01 | 7.61218450e+00 -3.36675910e+01 -5.06033692e+01 12 1.16210678e+01 8.63044622e+01 -3.58089674e+01 | 1.16210678e+01 8.63044622e+01 -3.58089674e+01 13 -3.14669849e+01 -1.13230161e+02 3.92476964e+01 | -3.14669849e+01 -1.13230161e+02 3.92476964e+01 14 1.22337326e+01 6.05932897e+01 4.71646402e+01 | 1.22337326e+01 6.05932897e+01 4.71646402e+01 15 7.61218450e+00 -3.36675910e+01 -5.06033692e+01 | 7.61218450e+00 -3.36675910e+01 -5.06033692e+01 16 1.16210678e+01 8.63044622e+01 -3.58089674e+01 | 1.16210678e+01 8.63044622e+01 -3.58089674e+01 17 -3.14669849e+01 -1.13230161e+02 3.92476964e+01 | -3.14669849e+01 -1.13230161e+02 3.92476964e+01 18 1.22337326e+01 6.05932897e+01 4.71646402e+01 | 1.22337326e+01 6.05932897e+01 4.71646402e+01 19 7.61218450e+00 -3.36675910e+01 -5.06033692e+01 | 7.61218450e+00 -3.36675910e+01 -5.06033692e+01 20 1.16210678e+01 8.63044622e+01 -3.58089674e+01 | 1.16210678e+01 8.63044622e+01 -3.58089674e+01 21 -3.14669849e+01 -1.13230161e+02 3.92476964e+01 | -3.14669849e+01 -1.13230161e+02 3.92476964e+01 22 1.22337326e+01 6.05932897e+01 4.71646402e+01 | 1.22337326e+01 6.05932897e+01 4.71646402e+01 23 7.61218450e+00 -3.36675910e+01 -5.06033692e+01 | 7.61218450e+00 -3.36675910e+01 -5.06033692e+01 24 1.16210678e+01 8.63044622e+01 -3.58089674e+01 | 1.16210678e+01 8.63044622e+01 -3.58089674e+01 25 -3.14669849e+01 -1.13230161e+02 3.92476964e+01 | -3.14669849e+01 -1.13230161e+02 3.92476964e+01 26 1.22337326e+01 6.05932897e+01 4.71646402e+01 | 1.22337326e+01 6.05932897e+01 4.71646402e+01 27 7.61218450e+00 -3.36675910e+01 -5.06033692e+01 | 7.61218450e+00 -3.36675910e+01 -5.06033692e+01 28 1.16210678e+01 8.63044622e+01 -3.58089674e+01 | 1.16210678e+01 8.63044622e+01 -3.58089674e+01 29 -3.14669849e+01 -1.13230161e+02 3.92476964e+01 | -3.14669849e+01 -1.13230161e+02 3.92476964e+01 30 1.22337326e+01 6.05932897e+01 4.71646402e+01 | 1.22337326e+01 6.05932897e+01 4.71646402e+01 31 7.61218450e+00 -3.36675910e+01 -5.06033692e+01 | 7.61218450e+00 -3.36675910e+01 -5.06033692e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = TTF (Configuration in file "config-AlCoNi-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)) = 59.982688578357134 2^p V(r_1,...,r_N) = 59.982688578357134 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 -3.00772447e+01 3.44378091e+00 -3.37457444e+01 | -3.00772447e+01 3.44378091e+00 -3.37457444e+01 1 5.07143761e+01 -1.27825483e+01 -3.65150896e+01 | 5.07143761e+01 -1.27825483e+01 -3.65150896e+01 2 2.10240800e+01 9.98009775e+00 1.28632537e+01 | 2.10240800e+01 9.98009775e+00 1.28632537e+01 3 -4.16612114e+01 -6.41330407e-01 5.73975804e+01 | -4.16612114e+01 -6.41330407e-01 5.73975804e+01 4 -3.00772447e+01 3.44378091e+00 -3.37457444e+01 | -3.00772447e+01 3.44378091e+00 -3.37457444e+01 5 5.07143761e+01 -1.27825483e+01 -3.65150896e+01 | 5.07143761e+01 -1.27825483e+01 -3.65150896e+01 6 2.10240800e+01 9.98009775e+00 1.28632537e+01 | 2.10240800e+01 9.98009775e+00 1.28632537e+01 7 -4.16612114e+01 -6.41330407e-01 5.73975804e+01 | -4.16612114e+01 -6.41330407e-01 5.73975804e+01 8 -3.00772447e+01 3.44378091e+00 -3.37457444e+01 | -3.00772447e+01 3.44378091e+00 -3.37457444e+01 9 5.07143761e+01 -1.27825483e+01 -3.65150896e+01 | 5.07143761e+01 -1.27825483e+01 -3.65150896e+01 10 2.10240800e+01 9.98009775e+00 1.28632537e+01 | 2.10240800e+01 9.98009775e+00 1.28632537e+01 11 -4.16612114e+01 -6.41330407e-01 5.73975804e+01 | -4.16612114e+01 -6.41330407e-01 5.73975804e+01 12 -3.00772447e+01 3.44378091e+00 -3.37457444e+01 | -3.00772447e+01 3.44378091e+00 -3.37457444e+01 13 5.07143761e+01 -1.27825483e+01 -3.65150896e+01 | 5.07143761e+01 -1.27825483e+01 -3.65150896e+01 14 2.10240800e+01 9.98009775e+00 1.28632537e+01 | 2.10240800e+01 9.98009775e+00 1.28632537e+01 15 -4.16612114e+01 -6.41330407e-01 5.73975804e+01 | -4.16612114e+01 -6.41330407e-01 5.73975804e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = TFT (Configuration in file "config-AlCoNi-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7.808640231992332 2^p V(r_1,...,r_N) = 7.808640231992307 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 -2.41786026e+01 -2.37774407e+01 -1.60217018e+01 | -2.41786026e+01 -2.37774407e+01 -1.60217018e+01 1 1.39587442e+01 4.02060746e+01 -2.33389715e+01 | 1.39587442e+01 4.02060746e+01 -2.33389715e+01 2 1.68614479e+01 -2.48916526e+01 3.13376141e+01 | 1.68614479e+01 -2.48916526e+01 3.13376141e+01 3 -6.64158945e+00 8.46301874e+00 8.02305920e+00 | -6.64158945e+00 8.46301874e+00 8.02305920e+00 4 -2.41786026e+01 -2.37774407e+01 -1.60217018e+01 | -2.41786026e+01 -2.37774407e+01 -1.60217018e+01 5 1.39587442e+01 4.02060746e+01 -2.33389715e+01 | 1.39587442e+01 4.02060746e+01 -2.33389715e+01 6 1.68614479e+01 -2.48916526e+01 3.13376141e+01 | 1.68614479e+01 -2.48916526e+01 3.13376141e+01 7 -6.64158945e+00 8.46301874e+00 8.02305920e+00 | -6.64158945e+00 8.46301874e+00 8.02305920e+00 8 -2.41786026e+01 -2.37774407e+01 -1.60217018e+01 | -2.41786026e+01 -2.37774407e+01 -1.60217018e+01 9 1.39587442e+01 4.02060746e+01 -2.33389715e+01 | 1.39587442e+01 4.02060746e+01 -2.33389715e+01 10 1.68614479e+01 -2.48916526e+01 3.13376141e+01 | 1.68614479e+01 -2.48916526e+01 3.13376141e+01 11 -6.64158945e+00 8.46301874e+00 8.02305920e+00 | -6.64158945e+00 8.46301874e+00 8.02305920e+00 12 -2.41786026e+01 -2.37774407e+01 -1.60217018e+01 | -2.41786026e+01 -2.37774407e+01 -1.60217018e+01 13 1.39587442e+01 4.02060746e+01 -2.33389715e+01 | 1.39587442e+01 4.02060746e+01 -2.33389715e+01 14 1.68614479e+01 -2.48916526e+01 3.13376141e+01 | 1.68614479e+01 -2.48916526e+01 3.13376141e+01 15 -6.64158945e+00 8.46301874e+00 8.02305920e+00 | -6.64158945e+00 8.46301874e+00 8.02305920e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = TFF (Configuration in file "config-AlCoNi-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)) = 5.209415246107775 2^p V(r_1,...,r_N) = 5.209415246107778 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 -1.11580281e+01 -1.89627354e+01 -6.94622429e+00 | -1.11580281e+01 -1.89627354e+01 -6.94622429e+00 1 1.07760027e+01 1.88673327e+01 -1.53770844e+01 | 1.07760027e+01 1.88673327e+01 -1.53770844e+01 2 1.36856130e+01 -1.94983744e+01 1.42529612e+01 | 1.36856130e+01 -1.94983744e+01 1.42529612e+01 3 -1.33035876e+01 1.95937771e+01 8.07034746e+00 | -1.33035876e+01 1.95937771e+01 8.07034746e+00 4 -1.11580281e+01 -1.89627354e+01 -6.94622429e+00 | -1.11580281e+01 -1.89627354e+01 -6.94622429e+00 5 1.07760027e+01 1.88673327e+01 -1.53770844e+01 | 1.07760027e+01 1.88673327e+01 -1.53770844e+01 6 1.36856130e+01 -1.94983744e+01 1.42529612e+01 | 1.36856130e+01 -1.94983744e+01 1.42529612e+01 7 -1.33035876e+01 1.95937771e+01 8.07034746e+00 | -1.33035876e+01 1.95937771e+01 8.07034746e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = FTT (Configuration in file "config-AlCoNi-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)) = 8.933358797287799 2^p V(r_1,...,r_N) = 8.933358797287738 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 -2.20579764e+01 -7.44809970e+00 -1.02216380e+00 | -2.20579764e+01 -7.44809970e+00 -1.02216380e+00 1 1.75023140e+01 -4.73347689e+00 4.73630430e+00 | 1.75023140e+01 -4.73347689e+00 4.73630430e+00 2 1.71234042e+01 6.07305412e+00 -1.43631032e+01 | 1.71234042e+01 6.07305412e+00 -1.43631032e+01 3 -1.25677418e+01 6.10852247e+00 1.06489627e+01 | -1.25677418e+01 6.10852247e+00 1.06489627e+01 4 -2.20579764e+01 -7.44809970e+00 -1.02216380e+00 | -2.20579764e+01 -7.44809970e+00 -1.02216380e+00 5 1.75023140e+01 -4.73347689e+00 4.73630430e+00 | 1.75023140e+01 -4.73347689e+00 4.73630430e+00 6 1.71234042e+01 6.07305412e+00 -1.43631032e+01 | 1.71234042e+01 6.07305412e+00 -1.43631032e+01 7 -1.25677418e+01 6.10852247e+00 1.06489627e+01 | -1.25677418e+01 6.10852247e+00 1.06489627e+01 8 -2.20579764e+01 -7.44809970e+00 -1.02216380e+00 | -2.20579764e+01 -7.44809970e+00 -1.02216380e+00 9 1.75023140e+01 -4.73347689e+00 4.73630430e+00 | 1.75023140e+01 -4.73347689e+00 4.73630430e+00 10 1.71234042e+01 6.07305412e+00 -1.43631032e+01 | 1.71234042e+01 6.07305412e+00 -1.43631032e+01 11 -1.25677418e+01 6.10852247e+00 1.06489627e+01 | -1.25677418e+01 6.10852247e+00 1.06489627e+01 12 -2.20579764e+01 -7.44809970e+00 -1.02216380e+00 | -2.20579764e+01 -7.44809970e+00 -1.02216380e+00 13 1.75023140e+01 -4.73347689e+00 4.73630430e+00 | 1.75023140e+01 -4.73347689e+00 4.73630430e+00 14 1.71234042e+01 6.07305412e+00 -1.43631032e+01 | 1.71234042e+01 6.07305412e+00 -1.43631032e+01 15 -1.25677418e+01 6.10852247e+00 1.06489627e+01 | -1.25677418e+01 6.10852247e+00 1.06489627e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = FTF (Configuration in file "config-AlCoNi-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)) = 2.5865144342451765 2^p V(r_1,...,r_N) = 2.586514434245178 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 -1.48582256e+01 1.15768849e+01 -1.31344150e+01 | -1.48582256e+01 1.15768849e+01 -1.31344150e+01 1 1.41237885e+01 -1.00432406e+01 -1.25678640e+01 | 1.41237885e+01 -1.00432406e+01 -1.25678640e+01 2 2.69492697e+01 2.07937600e+01 1.08062782e+01 | 2.69492697e+01 2.07937600e+01 1.08062782e+01 3 -2.62148326e+01 -2.23274042e+01 1.48960008e+01 | -2.62148326e+01 -2.23274042e+01 1.48960008e+01 4 -1.48582256e+01 1.15768849e+01 -1.31344150e+01 | -1.48582256e+01 1.15768849e+01 -1.31344150e+01 5 1.41237885e+01 -1.00432406e+01 -1.25678640e+01 | 1.41237885e+01 -1.00432406e+01 -1.25678640e+01 6 2.69492697e+01 2.07937600e+01 1.08062782e+01 | 2.69492697e+01 2.07937600e+01 1.08062782e+01 7 -2.62148326e+01 -2.23274042e+01 1.48960008e+01 | -2.62148326e+01 -2.23274042e+01 1.48960008e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = FFT (Configuration in file "config-AlCoNi-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)) = -15.108706086058202 2^p V(r_1,...,r_N) = -15.108706086058195 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 -4.06557404e+00 -1.21260200e+01 -4.53952485e+00 | -4.06557404e+00 -1.21260200e+01 -4.53952485e+00 1 3.49768792e+00 7.05488920e+00 -3.99395314e+00 | 3.49768792e+00 7.05488920e+00 -3.99395314e+00 2 4.46912403e+00 -7.94048771e+00 3.75118767e+00 | 4.46912403e+00 -7.94048771e+00 3.75118767e+00 3 -3.90123791e+00 1.30116185e+01 4.78229031e+00 | -3.90123791e+00 1.30116185e+01 4.78229031e+00 4 -4.06557404e+00 -1.21260200e+01 -4.53952485e+00 | -4.06557404e+00 -1.21260200e+01 -4.53952485e+00 5 3.49768792e+00 7.05488920e+00 -3.99395314e+00 | 3.49768792e+00 7.05488920e+00 -3.99395314e+00 6 4.46912403e+00 -7.94048771e+00 3.75118767e+00 | 4.46912403e+00 -7.94048771e+00 3.75118767e+00 7 -3.90123791e+00 1.30116185e+01 4.78229031e+00 | -3.90123791e+00 1.30116185e+01 4.78229031e+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.