!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 Supported species : O Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ 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)) = 3071.48054277355 2^p V(r_1,...,r_N) = 3071.4805427735923 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.52371810e+01 -6.60344677e+01 -1.33165697e+01 | 5.52371810e+01 -6.60344677e+01 -1.33165697e+01 1 -7.27929921e+01 -1.82829166e+01 6.56815846e+01 | -7.27929921e+01 -1.82829166e+01 6.56815846e+01 2 -5.24090962e+01 8.48843346e+01 -4.95794947e+01 | -5.24090962e+01 8.48843346e+01 -4.95794947e+01 3 6.99649072e+01 -5.66950371e-01 -2.78552018e+00 | 6.99649072e+01 -5.66950371e-01 -2.78552018e+00 4 5.52371810e+01 -6.60344677e+01 -1.33165697e+01 | 5.52371810e+01 -6.60344677e+01 -1.33165697e+01 5 -7.27929921e+01 -1.82829166e+01 6.56815846e+01 | -7.27929921e+01 -1.82829166e+01 6.56815846e+01 6 -5.24090962e+01 8.48843346e+01 -4.95794947e+01 | -5.24090962e+01 8.48843346e+01 -4.95794947e+01 7 6.99649072e+01 -5.66950371e-01 -2.78552018e+00 | 6.99649072e+01 -5.66950371e-01 -2.78552018e+00 8 5.52371810e+01 -6.60344677e+01 -1.33165697e+01 | 5.52371810e+01 -6.60344677e+01 -1.33165697e+01 9 -7.27929921e+01 -1.82829166e+01 6.56815846e+01 | -7.27929921e+01 -1.82829166e+01 6.56815846e+01 10 -5.24090962e+01 8.48843346e+01 -4.95794947e+01 | -5.24090962e+01 8.48843346e+01 -4.95794947e+01 11 6.99649072e+01 -5.66950371e-01 -2.78552018e+00 | 6.99649072e+01 -5.66950371e-01 -2.78552018e+00 12 5.52371810e+01 -6.60344677e+01 -1.33165697e+01 | 5.52371810e+01 -6.60344677e+01 -1.33165697e+01 13 -7.27929921e+01 -1.82829166e+01 6.56815846e+01 | -7.27929921e+01 -1.82829166e+01 6.56815846e+01 14 -5.24090962e+01 8.48843346e+01 -4.95794947e+01 | -5.24090962e+01 8.48843346e+01 -4.95794947e+01 15 6.99649072e+01 -5.66950371e-01 -2.78552018e+00 | 6.99649072e+01 -5.66950371e-01 -2.78552018e+00 16 5.52371810e+01 -6.60344677e+01 -1.33165697e+01 | 5.52371810e+01 -6.60344677e+01 -1.33165697e+01 17 -7.27929921e+01 -1.82829166e+01 6.56815846e+01 | -7.27929921e+01 -1.82829166e+01 6.56815846e+01 18 -5.24090962e+01 8.48843346e+01 -4.95794947e+01 | -5.24090962e+01 8.48843346e+01 -4.95794947e+01 19 6.99649072e+01 -5.66950371e-01 -2.78552018e+00 | 6.99649072e+01 -5.66950371e-01 -2.78552018e+00 20 5.52371810e+01 -6.60344677e+01 -1.33165697e+01 | 5.52371810e+01 -6.60344677e+01 -1.33165697e+01 21 -7.27929921e+01 -1.82829166e+01 6.56815846e+01 | -7.27929921e+01 -1.82829166e+01 6.56815846e+01 22 -5.24090962e+01 8.48843346e+01 -4.95794947e+01 | -5.24090962e+01 8.48843346e+01 -4.95794947e+01 23 6.99649072e+01 -5.66950371e-01 -2.78552018e+00 | 6.99649072e+01 -5.66950371e-01 -2.78552018e+00 24 5.52371810e+01 -6.60344677e+01 -1.33165697e+01 | 5.52371810e+01 -6.60344677e+01 -1.33165697e+01 25 -7.27929921e+01 -1.82829166e+01 6.56815846e+01 | -7.27929921e+01 -1.82829166e+01 6.56815846e+01 26 -5.24090962e+01 8.48843346e+01 -4.95794947e+01 | -5.24090962e+01 8.48843346e+01 -4.95794947e+01 27 6.99649072e+01 -5.66950371e-01 -2.78552018e+00 | 6.99649072e+01 -5.66950371e-01 -2.78552018e+00 28 5.52371810e+01 -6.60344677e+01 -1.33165697e+01 | 5.52371810e+01 -6.60344677e+01 -1.33165697e+01 29 -7.27929921e+01 -1.82829166e+01 6.56815846e+01 | -7.27929921e+01 -1.82829166e+01 6.56815846e+01 30 -5.24090962e+01 8.48843346e+01 -4.95794947e+01 | -5.24090962e+01 8.48843346e+01 -4.95794947e+01 31 6.99649072e+01 -5.66950371e-01 -2.78552018e+00 | 6.99649072e+01 -5.66950371e-01 -2.78552018e+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)) = 826.2934792906981 2^p V(r_1,...,r_N) = 826.2934792906984 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 1.24535125e+02 -2.03369390e+01 -1.37093742e+02 | 1.24535125e+02 -2.03369390e+01 -1.37093742e+02 1 -3.16595032e+01 2.55331237e+01 -6.11789792e+01 | -3.16595032e+01 2.55331237e+01 -6.11789792e+01 2 -7.86238763e+01 -2.63642945e+01 1.46115426e+02 | -7.86238763e+01 -2.63642945e+01 1.46115426e+02 3 -1.42517456e+01 2.11681097e+01 5.21572951e+01 | -1.42517456e+01 2.11681097e+01 5.21572951e+01 4 1.24535125e+02 -2.03369390e+01 -1.37093742e+02 | 1.24535125e+02 -2.03369390e+01 -1.37093742e+02 5 -3.16595032e+01 2.55331237e+01 -6.11789792e+01 | -3.16595032e+01 2.55331237e+01 -6.11789792e+01 6 -7.86238763e+01 -2.63642945e+01 1.46115426e+02 | -7.86238763e+01 -2.63642945e+01 1.46115426e+02 7 -1.42517456e+01 2.11681097e+01 5.21572951e+01 | -1.42517456e+01 2.11681097e+01 5.21572951e+01 8 1.24535125e+02 -2.03369390e+01 -1.37093742e+02 | 1.24535125e+02 -2.03369390e+01 -1.37093742e+02 9 -3.16595032e+01 2.55331237e+01 -6.11789792e+01 | -3.16595032e+01 2.55331237e+01 -6.11789792e+01 10 -7.86238763e+01 -2.63642945e+01 1.46115426e+02 | -7.86238763e+01 -2.63642945e+01 1.46115426e+02 11 -1.42517456e+01 2.11681097e+01 5.21572951e+01 | -1.42517456e+01 2.11681097e+01 5.21572951e+01 12 1.24535125e+02 -2.03369390e+01 -1.37093742e+02 | 1.24535125e+02 -2.03369390e+01 -1.37093742e+02 13 -3.16595032e+01 2.55331237e+01 -6.11789792e+01 | -3.16595032e+01 2.55331237e+01 -6.11789792e+01 14 -7.86238763e+01 -2.63642945e+01 1.46115426e+02 | -7.86238763e+01 -2.63642945e+01 1.46115426e+02 15 -1.42517456e+01 2.11681097e+01 5.21572951e+01 | -1.42517456e+01 2.11681097e+01 5.21572951e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 705.0056876332701 2^p V(r_1,...,r_N) = 705.0056876332708 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 -2.12771125e+01 -7.84416743e+01 -4.17481290e+01 | -2.12771125e+01 -7.84416743e+01 -4.17481290e+01 1 2.28958049e+01 5.83781630e+01 -7.56150958e+00 | 2.28958049e+01 5.83781630e+01 -7.56150958e+00 2 9.77681533e-01 -4.78305527e+01 2.01538909e+01 | 9.77681533e-01 -4.78305527e+01 2.01538909e+01 3 -2.59637397e+00 6.78940639e+01 2.91557477e+01 | -2.59637397e+00 6.78940639e+01 2.91557477e+01 4 -2.12771125e+01 -7.84416743e+01 -4.17481290e+01 | -2.12771125e+01 -7.84416743e+01 -4.17481290e+01 5 2.28958049e+01 5.83781630e+01 -7.56150958e+00 | 2.28958049e+01 5.83781630e+01 -7.56150958e+00 6 9.77681533e-01 -4.78305527e+01 2.01538909e+01 | 9.77681533e-01 -4.78305527e+01 2.01538909e+01 7 -2.59637397e+00 6.78940639e+01 2.91557477e+01 | -2.59637397e+00 6.78940639e+01 2.91557477e+01 8 -2.12771125e+01 -7.84416743e+01 -4.17481290e+01 | -2.12771125e+01 -7.84416743e+01 -4.17481290e+01 9 2.28958049e+01 5.83781630e+01 -7.56150958e+00 | 2.28958049e+01 5.83781630e+01 -7.56150958e+00 10 9.77681533e-01 -4.78305527e+01 2.01538909e+01 | 9.77681533e-01 -4.78305527e+01 2.01538909e+01 11 -2.59637397e+00 6.78940639e+01 2.91557477e+01 | -2.59637397e+00 6.78940639e+01 2.91557477e+01 12 -2.12771125e+01 -7.84416743e+01 -4.17481290e+01 | -2.12771125e+01 -7.84416743e+01 -4.17481290e+01 13 2.28958049e+01 5.83781630e+01 -7.56150958e+00 | 2.28958049e+01 5.83781630e+01 -7.56150958e+00 14 9.77681533e-01 -4.78305527e+01 2.01538909e+01 | 9.77681533e-01 -4.78305527e+01 2.01538909e+01 15 -2.59637397e+00 6.78940639e+01 2.91557477e+01 | -2.59637397e+00 6.78940639e+01 2.91557477e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 241.8731107428185 2^p V(r_1,...,r_N) = 241.8731107428186 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 4.18328392e-01 -6.74788125e+01 -6.38468005e+01 | 4.18328392e-01 -6.74788125e+01 -6.38468005e+01 1 8.06772974e+00 4.61564692e+01 -4.88883995e+01 | 8.06772974e+00 4.61564692e+01 -4.88883995e+01 2 6.27115383e+01 -9.25169630e+01 5.36007973e+01 | 6.27115383e+01 -9.25169630e+01 5.36007973e+01 3 -7.11975964e+01 1.13839306e+02 5.91344027e+01 | -7.11975964e+01 1.13839306e+02 5.91344027e+01 4 4.18328392e-01 -6.74788125e+01 -6.38468005e+01 | 4.18328392e-01 -6.74788125e+01 -6.38468005e+01 5 8.06772974e+00 4.61564692e+01 -4.88883995e+01 | 8.06772974e+00 4.61564692e+01 -4.88883995e+01 6 6.27115383e+01 -9.25169630e+01 5.36007973e+01 | 6.27115383e+01 -9.25169630e+01 5.36007973e+01 7 -7.11975964e+01 1.13839306e+02 5.91344027e+01 | -7.11975964e+01 1.13839306e+02 5.91344027e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 828.4081881004099 2^p V(r_1,...,r_N) = 828.4081881004103 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 -1.24151358e+02 1.07243996e+02 -2.16373662e+01 | -1.24151358e+02 1.07243996e+02 -2.16373662e+01 1 1.24137798e+02 -1.21978435e+02 -3.84229502e+01 | 1.24137798e+02 -1.21978435e+02 -3.84229502e+01 2 6.23386876e+01 4.13621321e+01 2.57011864e+01 | 6.23386876e+01 4.13621321e+01 2.57011864e+01 3 -6.23251266e+01 -2.66276930e+01 3.43591300e+01 | -6.23251266e+01 -2.66276930e+01 3.43591300e+01 4 -1.24151358e+02 1.07243996e+02 -2.16373662e+01 | -1.24151358e+02 1.07243996e+02 -2.16373662e+01 5 1.24137798e+02 -1.21978435e+02 -3.84229502e+01 | 1.24137798e+02 -1.21978435e+02 -3.84229502e+01 6 6.23386876e+01 4.13621321e+01 2.57011864e+01 | 6.23386876e+01 4.13621321e+01 2.57011864e+01 7 -6.23251266e+01 -2.66276930e+01 3.43591300e+01 | -6.23251266e+01 -2.66276930e+01 3.43591300e+01 8 -1.24151358e+02 1.07243996e+02 -2.16373662e+01 | -1.24151358e+02 1.07243996e+02 -2.16373662e+01 9 1.24137798e+02 -1.21978435e+02 -3.84229502e+01 | 1.24137798e+02 -1.21978435e+02 -3.84229502e+01 10 6.23386876e+01 4.13621321e+01 2.57011864e+01 | 6.23386876e+01 4.13621321e+01 2.57011864e+01 11 -6.23251266e+01 -2.66276930e+01 3.43591300e+01 | -6.23251266e+01 -2.66276930e+01 3.43591300e+01 12 -1.24151358e+02 1.07243996e+02 -2.16373662e+01 | -1.24151358e+02 1.07243996e+02 -2.16373662e+01 13 1.24137798e+02 -1.21978435e+02 -3.84229502e+01 | 1.24137798e+02 -1.21978435e+02 -3.84229502e+01 14 6.23386876e+01 4.13621321e+01 2.57011864e+01 | 6.23386876e+01 4.13621321e+01 2.57011864e+01 15 -6.23251266e+01 -2.66276930e+01 3.43591300e+01 | -6.23251266e+01 -2.66276930e+01 3.43591300e+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)) = 243.4144331014236 2^p V(r_1,...,r_N) = 243.4144331014237 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 -7.44214245e+01 1.55245649e+01 -7.49822842e+01 | -7.44214245e+01 1.55245649e+01 -7.49822842e+01 1 6.85877546e+01 -4.28761719e+01 -6.28333945e+01 | 6.85877546e+01 -4.28761719e+01 -6.28333945e+01 2 6.76596719e+01 1.86839075e+01 9.15342848e+01 | 6.76596719e+01 1.86839075e+01 9.15342848e+01 3 -6.18260019e+01 8.66769956e+00 4.62813939e+01 | -6.18260019e+01 8.66769956e+00 4.62813939e+01 4 -7.44214245e+01 1.55245649e+01 -7.49822842e+01 | -7.44214245e+01 1.55245649e+01 -7.49822842e+01 5 6.85877546e+01 -4.28761719e+01 -6.28333945e+01 | 6.85877546e+01 -4.28761719e+01 -6.28333945e+01 6 6.76596719e+01 1.86839075e+01 9.15342848e+01 | 6.76596719e+01 1.86839075e+01 9.15342848e+01 7 -6.18260019e+01 8.66769956e+00 4.62813939e+01 | -6.18260019e+01 8.66769956e+00 4.62813939e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 267.31566751445104 2^p V(r_1,...,r_N) = 267.3156675144512 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 -9.19843669e+01 -5.78880327e+01 7.97197606e+01 | -9.19843669e+01 -5.78880327e+01 7.97197606e+01 1 6.27724545e+01 5.51384004e+01 2.35674728e+01 | 6.27724545e+01 5.51384004e+01 2.35674728e+01 2 1.03008229e+02 -8.91461787e+01 -6.14467284e+01 | 1.03008229e+02 -8.91461787e+01 -6.14467284e+01 3 -7.37963165e+01 9.18958111e+01 -4.18405050e+01 | -7.37963165e+01 9.18958111e+01 -4.18405050e+01 4 -9.19843669e+01 -5.78880327e+01 7.97197606e+01 | -9.19843669e+01 -5.78880327e+01 7.97197606e+01 5 6.27724545e+01 5.51384004e+01 2.35674728e+01 | 6.27724545e+01 5.51384004e+01 2.35674728e+01 6 1.03008229e+02 -8.91461787e+01 -6.14467284e+01 | 1.03008229e+02 -8.91461787e+01 -6.14467284e+01 7 -7.37963165e+01 9.18958111e+01 -4.18405050e+01 | -7.37963165e+01 9.18958111e+01 -4.18405050e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTT (Configuration in file "config-Si-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)) = 8386.840042976948 2^p V(r_1,...,r_N) = 8386.840042976968 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 -6.41286000e+00 -1.72935788e+00 -1.08327344e+00 | -6.41286000e+00 -1.72935788e+00 -1.08327344e+00 1 3.89767512e+00 1.66058899e+00 4.57176012e+00 | 3.89767512e+00 1.66058899e+00 4.57176012e+00 2 5.85133641e+00 -1.93889801e+00 8.26043469e-01 | 5.85133641e+00 -1.93889801e+00 8.26043469e-01 3 -3.33615153e+00 2.00766690e+00 -4.31453015e+00 | -3.33615153e+00 2.00766690e+00 -4.31453015e+00 4 -6.41286000e+00 -1.72935788e+00 -1.08327344e+00 | -6.41286000e+00 -1.72935788e+00 -1.08327344e+00 5 3.89767512e+00 1.66058899e+00 4.57176012e+00 | 3.89767512e+00 1.66058899e+00 4.57176012e+00 6 5.85133641e+00 -1.93889801e+00 8.26043469e-01 | 5.85133641e+00 -1.93889801e+00 8.26043469e-01 7 -3.33615153e+00 2.00766690e+00 -4.31453015e+00 | -3.33615153e+00 2.00766690e+00 -4.31453015e+00 8 -6.41286000e+00 -1.72935788e+00 -1.08327344e+00 | -6.41286000e+00 -1.72935788e+00 -1.08327344e+00 9 3.89767512e+00 1.66058899e+00 4.57176012e+00 | 3.89767512e+00 1.66058899e+00 4.57176012e+00 10 5.85133641e+00 -1.93889801e+00 8.26043469e-01 | 5.85133641e+00 -1.93889801e+00 8.26043469e-01 11 -3.33615153e+00 2.00766690e+00 -4.31453015e+00 | -3.33615153e+00 2.00766690e+00 -4.31453015e+00 12 -6.41286000e+00 -1.72935788e+00 -1.08327344e+00 | -6.41286000e+00 -1.72935788e+00 -1.08327344e+00 13 3.89767512e+00 1.66058899e+00 4.57176012e+00 | 3.89767512e+00 1.66058899e+00 4.57176012e+00 14 5.85133641e+00 -1.93889801e+00 8.26043469e-01 | 5.85133641e+00 -1.93889801e+00 8.26043469e-01 15 -3.33615153e+00 2.00766690e+00 -4.31453015e+00 | -3.33615153e+00 2.00766690e+00 -4.31453015e+00 16 -6.41286000e+00 -1.72935788e+00 -1.08327344e+00 | -6.41286000e+00 -1.72935788e+00 -1.08327344e+00 17 3.89767512e+00 1.66058899e+00 4.57176012e+00 | 3.89767512e+00 1.66058899e+00 4.57176012e+00 18 5.85133641e+00 -1.93889801e+00 8.26043469e-01 | 5.85133641e+00 -1.93889801e+00 8.26043469e-01 19 -3.33615153e+00 2.00766690e+00 -4.31453015e+00 | -3.33615153e+00 2.00766690e+00 -4.31453015e+00 20 -6.41286000e+00 -1.72935788e+00 -1.08327344e+00 | -6.41286000e+00 -1.72935788e+00 -1.08327344e+00 21 3.89767512e+00 1.66058899e+00 4.57176012e+00 | 3.89767512e+00 1.66058899e+00 4.57176012e+00 22 5.85133641e+00 -1.93889801e+00 8.26043469e-01 | 5.85133641e+00 -1.93889801e+00 8.26043469e-01 23 -3.33615153e+00 2.00766690e+00 -4.31453015e+00 | -3.33615153e+00 2.00766690e+00 -4.31453015e+00 24 -6.41286000e+00 -1.72935788e+00 -1.08327344e+00 | -6.41286000e+00 -1.72935788e+00 -1.08327344e+00 25 3.89767512e+00 1.66058899e+00 4.57176012e+00 | 3.89767512e+00 1.66058899e+00 4.57176012e+00 26 5.85133641e+00 -1.93889801e+00 8.26043469e-01 | 5.85133641e+00 -1.93889801e+00 8.26043469e-01 27 -3.33615153e+00 2.00766690e+00 -4.31453015e+00 | -3.33615153e+00 2.00766690e+00 -4.31453015e+00 28 -6.41286000e+00 -1.72935788e+00 -1.08327344e+00 | -6.41286000e+00 -1.72935788e+00 -1.08327344e+00 29 3.89767512e+00 1.66058899e+00 4.57176012e+00 | 3.89767512e+00 1.66058899e+00 4.57176012e+00 30 5.85133641e+00 -1.93889801e+00 8.26043469e-01 | 5.85133641e+00 -1.93889801e+00 8.26043469e-01 31 -3.33615153e+00 2.00766690e+00 -4.31453015e+00 | -3.33615153e+00 2.00766690e+00 -4.31453015e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTF (Configuration in file "config-Si-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)) = 1832.6723000066372 2^p V(r_1,...,r_N) = 1832.6723000066356 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 -2.67025475e+00 4.42636349e+00 -3.81584270e+01 | -2.67025475e+00 4.42636349e+00 -3.81584270e+01 1 -3.46776007e-01 1.35389810e-01 -3.31087858e+01 | -3.46776007e-01 1.35389810e-01 -3.31087858e+01 2 -2.14173710e+00 -5.82591648e+00 3.80003692e+01 | -2.14173710e+00 -5.82591648e+00 3.80003692e+01 3 5.15876786e+00 1.26416318e+00 3.32668436e+01 | 5.15876786e+00 1.26416318e+00 3.32668436e+01 4 -2.67025475e+00 4.42636349e+00 -3.81584270e+01 | -2.67025475e+00 4.42636349e+00 -3.81584270e+01 5 -3.46776007e-01 1.35389810e-01 -3.31087858e+01 | -3.46776007e-01 1.35389810e-01 -3.31087858e+01 6 -2.14173710e+00 -5.82591648e+00 3.80003692e+01 | -2.14173710e+00 -5.82591648e+00 3.80003692e+01 7 5.15876786e+00 1.26416318e+00 3.32668436e+01 | 5.15876786e+00 1.26416318e+00 3.32668436e+01 8 -2.67025475e+00 4.42636349e+00 -3.81584270e+01 | -2.67025475e+00 4.42636349e+00 -3.81584270e+01 9 -3.46776007e-01 1.35389810e-01 -3.31087858e+01 | -3.46776007e-01 1.35389810e-01 -3.31087858e+01 10 -2.14173710e+00 -5.82591648e+00 3.80003692e+01 | -2.14173710e+00 -5.82591648e+00 3.80003692e+01 11 5.15876786e+00 1.26416318e+00 3.32668436e+01 | 5.15876786e+00 1.26416318e+00 3.32668436e+01 12 -2.67025475e+00 4.42636349e+00 -3.81584270e+01 | -2.67025475e+00 4.42636349e+00 -3.81584270e+01 13 -3.46776007e-01 1.35389810e-01 -3.31087858e+01 | -3.46776007e-01 1.35389810e-01 -3.31087858e+01 14 -2.14173710e+00 -5.82591648e+00 3.80003692e+01 | -2.14173710e+00 -5.82591648e+00 3.80003692e+01 15 5.15876786e+00 1.26416318e+00 3.32668436e+01 | 5.15876786e+00 1.26416318e+00 3.32668436e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFT (Configuration in file "config-Si-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)) = 1792.13108992566 2^p V(r_1,...,r_N) = 1792.131089925659 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 2.19796700e+00 -3.72268656e+01 2.45490031e+00 | 2.19796700e+00 -3.72268656e+01 2.45490031e+00 1 -4.08726801e+00 3.77562869e+01 1.02076893e+00 | -4.08726801e+00 3.77562869e+01 1.02076893e+00 2 -1.24783312e+00 -3.44906413e+01 -9.95913459e-01 | -1.24783312e+00 -3.44906413e+01 -9.95913459e-01 3 3.13713412e+00 3.39612200e+01 -2.47975578e+00 | 3.13713412e+00 3.39612200e+01 -2.47975578e+00 4 2.19796700e+00 -3.72268656e+01 2.45490031e+00 | 2.19796700e+00 -3.72268656e+01 2.45490031e+00 5 -4.08726801e+00 3.77562869e+01 1.02076893e+00 | -4.08726801e+00 3.77562869e+01 1.02076893e+00 6 -1.24783312e+00 -3.44906413e+01 -9.95913459e-01 | -1.24783312e+00 -3.44906413e+01 -9.95913459e-01 7 3.13713412e+00 3.39612200e+01 -2.47975578e+00 | 3.13713412e+00 3.39612200e+01 -2.47975578e+00 8 2.19796700e+00 -3.72268656e+01 2.45490031e+00 | 2.19796700e+00 -3.72268656e+01 2.45490031e+00 9 -4.08726801e+00 3.77562869e+01 1.02076893e+00 | -4.08726801e+00 3.77562869e+01 1.02076893e+00 10 -1.24783312e+00 -3.44906413e+01 -9.95913459e-01 | -1.24783312e+00 -3.44906413e+01 -9.95913459e-01 11 3.13713412e+00 3.39612200e+01 -2.47975578e+00 | 3.13713412e+00 3.39612200e+01 -2.47975578e+00 12 2.19796700e+00 -3.72268656e+01 2.45490031e+00 | 2.19796700e+00 -3.72268656e+01 2.45490031e+00 13 -4.08726801e+00 3.77562869e+01 1.02076893e+00 | -4.08726801e+00 3.77562869e+01 1.02076893e+00 14 -1.24783312e+00 -3.44906413e+01 -9.95913459e-01 | -1.24783312e+00 -3.44906413e+01 -9.95913459e-01 15 3.13713412e+00 3.39612200e+01 -2.47975578e+00 | 3.13713412e+00 3.39612200e+01 -2.47975578e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFF (Configuration in file "config-Si-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)) = 404.35955297184336 2^p V(r_1,...,r_N) = 404.3595529718434 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 -6.76434981e+00 -2.50191339e+01 -2.16636491e+01 | -6.76434981e+00 -2.50191339e+01 -2.16636491e+01 1 7.86875782e+00 2.16760987e+01 -2.78554555e+01 | 7.86875782e+00 2.16760987e+01 -2.78554555e+01 2 4.67979163e+00 -2.45414843e+01 2.40046793e+01 | 4.67979163e+00 -2.45414843e+01 2.40046793e+01 3 -5.78419964e+00 2.78845195e+01 2.55144252e+01 | -5.78419964e+00 2.78845195e+01 2.55144252e+01 4 -6.76434981e+00 -2.50191339e+01 -2.16636491e+01 | -6.76434981e+00 -2.50191339e+01 -2.16636491e+01 5 7.86875782e+00 2.16760987e+01 -2.78554555e+01 | 7.86875782e+00 2.16760987e+01 -2.78554555e+01 6 4.67979163e+00 -2.45414843e+01 2.40046793e+01 | 4.67979163e+00 -2.45414843e+01 2.40046793e+01 7 -5.78419964e+00 2.78845195e+01 2.55144252e+01 | -5.78419964e+00 2.78845195e+01 2.55144252e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTT (Configuration in file "config-Si-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)) = 1751.3640252561577 2^p V(r_1,...,r_N) = 1751.3640252561565 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 -3.67460701e+01 7.06280664e+00 -7.60373064e+00 | -3.67460701e+01 7.06280664e+00 -7.60373064e+00 1 4.24120128e+01 -1.29977952e+00 -4.51200532e+00 | 4.24120128e+01 -1.29977952e+00 -4.51200532e+00 2 3.03859880e+01 -5.76028844e-01 4.79689023e+00 | 3.03859880e+01 -5.76028844e-01 4.79689023e+00 3 -3.60519307e+01 -5.18699827e+00 7.31884573e+00 | -3.60519307e+01 -5.18699827e+00 7.31884573e+00 4 -3.67460701e+01 7.06280664e+00 -7.60373064e+00 | -3.67460701e+01 7.06280664e+00 -7.60373064e+00 5 4.24120128e+01 -1.29977952e+00 -4.51200532e+00 | 4.24120128e+01 -1.29977952e+00 -4.51200532e+00 6 3.03859880e+01 -5.76028844e-01 4.79689023e+00 | 3.03859880e+01 -5.76028844e-01 4.79689023e+00 7 -3.60519307e+01 -5.18699827e+00 7.31884573e+00 | -3.60519307e+01 -5.18699827e+00 7.31884573e+00 8 -3.67460701e+01 7.06280664e+00 -7.60373064e+00 | -3.67460701e+01 7.06280664e+00 -7.60373064e+00 9 4.24120128e+01 -1.29977952e+00 -4.51200532e+00 | 4.24120128e+01 -1.29977952e+00 -4.51200532e+00 10 3.03859880e+01 -5.76028844e-01 4.79689023e+00 | 3.03859880e+01 -5.76028844e-01 4.79689023e+00 11 -3.60519307e+01 -5.18699827e+00 7.31884573e+00 | -3.60519307e+01 -5.18699827e+00 7.31884573e+00 12 -3.67460701e+01 7.06280664e+00 -7.60373064e+00 | -3.67460701e+01 7.06280664e+00 -7.60373064e+00 13 4.24120128e+01 -1.29977952e+00 -4.51200532e+00 | 4.24120128e+01 -1.29977952e+00 -4.51200532e+00 14 3.03859880e+01 -5.76028844e-01 4.79689023e+00 | 3.03859880e+01 -5.76028844e-01 4.79689023e+00 15 -3.60519307e+01 -5.18699827e+00 7.31884573e+00 | -3.60519307e+01 -5.18699827e+00 7.31884573e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTF (Configuration in file "config-Si-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)) = 389.086047821537 2^p V(r_1,...,r_N) = 389.0860478215371 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 -2.55424397e+01 -4.89672691e+00 -2.59543741e+01 | -2.55424397e+01 -4.89672691e+00 -2.59543741e+01 1 2.35433923e+01 6.10271747e+00 -2.33003728e+01 | 2.35433923e+01 6.10271747e+00 -2.33003728e+01 2 2.34623982e+01 -5.57389826e+00 2.47622399e+01 | 2.34623982e+01 -5.57389826e+00 2.47622399e+01 3 -2.14633509e+01 4.36790771e+00 2.44925070e+01 | -2.14633509e+01 4.36790771e+00 2.44925070e+01 4 -2.55424397e+01 -4.89672691e+00 -2.59543741e+01 | -2.55424397e+01 -4.89672691e+00 -2.59543741e+01 5 2.35433923e+01 6.10271747e+00 -2.33003728e+01 | 2.35433923e+01 6.10271747e+00 -2.33003728e+01 6 2.34623982e+01 -5.57389826e+00 2.47622399e+01 | 2.34623982e+01 -5.57389826e+00 2.47622399e+01 7 -2.14633509e+01 4.36790771e+00 2.44925070e+01 | -2.14633509e+01 4.36790771e+00 2.44925070e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FFT (Configuration in file "config-Si-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)) = 361.5485229176225 2^p V(r_1,...,r_N) = 361.5485229176226 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 -2.14944900e+01 -1.98652255e+01 -7.48716764e-01 | -2.14944900e+01 -1.98652255e+01 -7.48716764e-01 1 1.91527101e+01 2.18291589e+01 -5.06370671e-01 | 1.91527101e+01 2.18291589e+01 -5.06370671e-01 2 2.26448798e+01 -1.93978840e+01 -5.32545504e-01 | 2.26448798e+01 -1.93978840e+01 -5.32545504e-01 3 -2.03030999e+01 1.74339506e+01 1.78763294e+00 | -2.03030999e+01 1.74339506e+01 1.78763294e+00 4 -2.14944900e+01 -1.98652255e+01 -7.48716764e-01 | -2.14944900e+01 -1.98652255e+01 -7.48716764e-01 5 1.91527101e+01 2.18291589e+01 -5.06370671e-01 | 1.91527101e+01 2.18291589e+01 -5.06370671e-01 6 2.26448798e+01 -1.93978840e+01 -5.32545504e-01 | 2.26448798e+01 -1.93978840e+01 -5.32545504e-01 7 -2.03030999e+01 1.74339506e+01 1.78763294e+00 | -2.03030999e+01 1.74339506e+01 1.78763294e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = TTT (Configuration in file "config-OSi-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)) = 349.6232221787175 2^p V(r_1,...,r_N) = 349.623222178718 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 -7.03114377e+00 2.89637431e+00 -6.51540613e+00 | -7.03114377e+00 2.89637431e+00 -6.51540613e+00 1 4.53487813e+00 -2.30725608e+00 5.01252815e+00 | 4.53487813e+00 -2.30725608e+00 5.01252815e+00 2 1.36198438e+01 8.42623377e+00 -1.06497478e+01 | 1.36198438e+01 8.42623377e+00 -1.06497478e+01 3 -1.11235782e+01 -9.01535200e+00 1.21526257e+01 | -1.11235782e+01 -9.01535200e+00 1.21526257e+01 4 -7.03114377e+00 2.89637431e+00 -6.51540613e+00 | -7.03114377e+00 2.89637431e+00 -6.51540613e+00 5 4.53487813e+00 -2.30725608e+00 5.01252815e+00 | 4.53487813e+00 -2.30725608e+00 5.01252815e+00 6 1.36198438e+01 8.42623377e+00 -1.06497478e+01 | 1.36198438e+01 8.42623377e+00 -1.06497478e+01 7 -1.11235782e+01 -9.01535200e+00 1.21526257e+01 | -1.11235782e+01 -9.01535200e+00 1.21526257e+01 8 -7.03114377e+00 2.89637431e+00 -6.51540613e+00 | -7.03114377e+00 2.89637431e+00 -6.51540613e+00 9 4.53487813e+00 -2.30725608e+00 5.01252815e+00 | 4.53487813e+00 -2.30725608e+00 5.01252815e+00 10 1.36198438e+01 8.42623377e+00 -1.06497478e+01 | 1.36198438e+01 8.42623377e+00 -1.06497478e+01 11 -1.11235782e+01 -9.01535200e+00 1.21526257e+01 | -1.11235782e+01 -9.01535200e+00 1.21526257e+01 12 -7.03114377e+00 2.89637431e+00 -6.51540613e+00 | -7.03114377e+00 2.89637431e+00 -6.51540613e+00 13 4.53487813e+00 -2.30725608e+00 5.01252815e+00 | 4.53487813e+00 -2.30725608e+00 5.01252815e+00 14 1.36198438e+01 8.42623377e+00 -1.06497478e+01 | 1.36198438e+01 8.42623377e+00 -1.06497478e+01 15 -1.11235782e+01 -9.01535200e+00 1.21526257e+01 | -1.11235782e+01 -9.01535200e+00 1.21526257e+01 16 -7.03114377e+00 2.89637431e+00 -6.51540613e+00 | -7.03114377e+00 2.89637431e+00 -6.51540613e+00 17 4.53487813e+00 -2.30725608e+00 5.01252815e+00 | 4.53487813e+00 -2.30725608e+00 5.01252815e+00 18 1.36198438e+01 8.42623377e+00 -1.06497478e+01 | 1.36198438e+01 8.42623377e+00 -1.06497478e+01 19 -1.11235782e+01 -9.01535200e+00 1.21526257e+01 | -1.11235782e+01 -9.01535200e+00 1.21526257e+01 20 -7.03114377e+00 2.89637431e+00 -6.51540613e+00 | -7.03114377e+00 2.89637431e+00 -6.51540613e+00 21 4.53487813e+00 -2.30725608e+00 5.01252815e+00 | 4.53487813e+00 -2.30725608e+00 5.01252815e+00 22 1.36198438e+01 8.42623377e+00 -1.06497478e+01 | 1.36198438e+01 8.42623377e+00 -1.06497478e+01 23 -1.11235782e+01 -9.01535200e+00 1.21526257e+01 | -1.11235782e+01 -9.01535200e+00 1.21526257e+01 24 -7.03114377e+00 2.89637431e+00 -6.51540613e+00 | -7.03114377e+00 2.89637431e+00 -6.51540613e+00 25 4.53487813e+00 -2.30725608e+00 5.01252815e+00 | 4.53487813e+00 -2.30725608e+00 5.01252815e+00 26 1.36198438e+01 8.42623377e+00 -1.06497478e+01 | 1.36198438e+01 8.42623377e+00 -1.06497478e+01 27 -1.11235782e+01 -9.01535200e+00 1.21526257e+01 | -1.11235782e+01 -9.01535200e+00 1.21526257e+01 28 -7.03114377e+00 2.89637431e+00 -6.51540613e+00 | -7.03114377e+00 2.89637431e+00 -6.51540613e+00 29 4.53487813e+00 -2.30725608e+00 5.01252815e+00 | 4.53487813e+00 -2.30725608e+00 5.01252815e+00 30 1.36198438e+01 8.42623377e+00 -1.06497478e+01 | 1.36198438e+01 8.42623377e+00 -1.06497478e+01 31 -1.11235782e+01 -9.01535200e+00 1.21526257e+01 | -1.11235782e+01 -9.01535200e+00 1.21526257e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = TTF (Configuration in file "config-OSi-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)) = 81.79673013849148 2^p V(r_1,...,r_N) = 81.79673013849143 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 9.13277670e+00 -2.77037750e+01 -4.84573483e+01 | 9.13277670e+00 -2.77037750e+01 -4.84573483e+01 1 -3.05447044e+00 -8.34167825e+00 -1.57974384e+01 | -3.05447044e+00 -8.34167825e+00 -1.57974384e+01 2 -2.75177627e-03 1.83011341e+00 1.56355027e+01 | -2.75177627e-03 1.83011341e+00 1.56355027e+01 3 -6.07555449e+00 3.42153398e+01 4.86192840e+01 | -6.07555449e+00 3.42153398e+01 4.86192840e+01 4 9.13277670e+00 -2.77037750e+01 -4.84573483e+01 | 9.13277670e+00 -2.77037750e+01 -4.84573483e+01 5 -3.05447044e+00 -8.34167825e+00 -1.57974384e+01 | -3.05447044e+00 -8.34167825e+00 -1.57974384e+01 6 -2.75177627e-03 1.83011341e+00 1.56355027e+01 | -2.75177627e-03 1.83011341e+00 1.56355027e+01 7 -6.07555449e+00 3.42153398e+01 4.86192840e+01 | -6.07555449e+00 3.42153398e+01 4.86192840e+01 8 9.13277670e+00 -2.77037750e+01 -4.84573483e+01 | 9.13277670e+00 -2.77037750e+01 -4.84573483e+01 9 -3.05447044e+00 -8.34167825e+00 -1.57974384e+01 | -3.05447044e+00 -8.34167825e+00 -1.57974384e+01 10 -2.75177627e-03 1.83011341e+00 1.56355027e+01 | -2.75177627e-03 1.83011341e+00 1.56355027e+01 11 -6.07555449e+00 3.42153398e+01 4.86192840e+01 | -6.07555449e+00 3.42153398e+01 4.86192840e+01 12 9.13277670e+00 -2.77037750e+01 -4.84573483e+01 | 9.13277670e+00 -2.77037750e+01 -4.84573483e+01 13 -3.05447044e+00 -8.34167825e+00 -1.57974384e+01 | -3.05447044e+00 -8.34167825e+00 -1.57974384e+01 14 -2.75177627e-03 1.83011341e+00 1.56355027e+01 | -2.75177627e-03 1.83011341e+00 1.56355027e+01 15 -6.07555449e+00 3.42153398e+01 4.86192840e+01 | -6.07555449e+00 3.42153398e+01 4.86192840e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = TFT (Configuration in file "config-OSi-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)) = 229.47063818619674 2^p V(r_1,...,r_N) = 229.47063818619634 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 3.12154271e+00 1.51012140e+01 -6.23969944e+00 | 3.12154271e+00 1.51012140e+01 -6.23969944e+00 1 -6.94418518e+01 -4.41548242e+01 -6.54694797e+01 | -6.94418518e+01 -4.41548242e+01 -6.54694797e+01 2 -6.30923855e+00 1.36859914e+01 1.84976891e+00 | -6.30923855e+00 1.36859914e+01 1.84976891e+00 3 7.26295477e+01 1.53676189e+01 6.98594103e+01 | 7.26295477e+01 1.53676189e+01 6.98594103e+01 4 3.12154271e+00 1.51012140e+01 -6.23969944e+00 | 3.12154271e+00 1.51012140e+01 -6.23969944e+00 5 -6.94418518e+01 -4.41548242e+01 -6.54694797e+01 | -6.94418518e+01 -4.41548242e+01 -6.54694797e+01 6 -6.30923855e+00 1.36859914e+01 1.84976891e+00 | -6.30923855e+00 1.36859914e+01 1.84976891e+00 7 7.26295477e+01 1.53676189e+01 6.98594103e+01 | 7.26295477e+01 1.53676189e+01 6.98594103e+01 8 3.12154271e+00 1.51012140e+01 -6.23969944e+00 | 3.12154271e+00 1.51012140e+01 -6.23969944e+00 9 -6.94418518e+01 -4.41548242e+01 -6.54694797e+01 | -6.94418518e+01 -4.41548242e+01 -6.54694797e+01 10 -6.30923855e+00 1.36859914e+01 1.84976891e+00 | -6.30923855e+00 1.36859914e+01 1.84976891e+00 11 7.26295477e+01 1.53676189e+01 6.98594103e+01 | 7.26295477e+01 1.53676189e+01 6.98594103e+01 12 3.12154271e+00 1.51012140e+01 -6.23969944e+00 | 3.12154271e+00 1.51012140e+01 -6.23969944e+00 13 -6.94418518e+01 -4.41548242e+01 -6.54694797e+01 | -6.94418518e+01 -4.41548242e+01 -6.54694797e+01 14 -6.30923855e+00 1.36859914e+01 1.84976891e+00 | -6.30923855e+00 1.36859914e+01 1.84976891e+00 15 7.26295477e+01 1.53676189e+01 6.98594103e+01 | 7.26295477e+01 1.53676189e+01 6.98594103e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = TFF (Configuration in file "config-OSi-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)) = 17.993997294796422 2^p V(r_1,...,r_N) = 17.993997294796394 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 -4.89390108e+00 -2.35098310e+01 -7.95141503e+00 | -4.89390108e+00 -2.35098310e+01 -7.95141503e+00 1 3.75885565e+01 7.55070684e+01 -6.63936080e+01 | 3.75885565e+01 7.55070684e+01 -6.63936080e+01 2 -1.00889978e+01 -7.14611769e+01 5.20315113e+01 | -1.00889978e+01 -7.14611769e+01 5.20315113e+01 3 -2.26056576e+01 1.94639396e+01 2.23135117e+01 | -2.26056576e+01 1.94639396e+01 2.23135117e+01 4 -4.89390108e+00 -2.35098310e+01 -7.95141503e+00 | -4.89390108e+00 -2.35098310e+01 -7.95141503e+00 5 3.75885565e+01 7.55070684e+01 -6.63936080e+01 | 3.75885565e+01 7.55070684e+01 -6.63936080e+01 6 -1.00889978e+01 -7.14611769e+01 5.20315113e+01 | -1.00889978e+01 -7.14611769e+01 5.20315113e+01 7 -2.26056576e+01 1.94639396e+01 2.23135117e+01 | -2.26056576e+01 1.94639396e+01 2.23135117e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = FTT (Configuration in file "config-OSi-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)) = 15.335083844144645 2^p V(r_1,...,r_N) = 15.335083844144652 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 -1.36724239e+01 2.81582304e+00 1.19503178e+01 | -1.36724239e+01 2.81582304e+00 1.19503178e+01 1 1.76161360e+01 2.29303491e+00 -8.56373178e+00 | 1.76161360e+01 2.29303491e+00 -8.56373178e+00 2 2.28177159e+01 3.67574647e+00 -2.01894578e+00 | 2.28177159e+01 3.67574647e+00 -2.01894578e+00 3 -2.67614281e+01 -8.78460442e+00 -1.36764021e+00 | -2.67614281e+01 -8.78460442e+00 -1.36764021e+00 4 -1.36724239e+01 2.81582304e+00 1.19503178e+01 | -1.36724239e+01 2.81582304e+00 1.19503178e+01 5 1.76161360e+01 2.29303491e+00 -8.56373178e+00 | 1.76161360e+01 2.29303491e+00 -8.56373178e+00 6 2.28177159e+01 3.67574647e+00 -2.01894578e+00 | 2.28177159e+01 3.67574647e+00 -2.01894578e+00 7 -2.67614281e+01 -8.78460442e+00 -1.36764021e+00 | -2.67614281e+01 -8.78460442e+00 -1.36764021e+00 8 -1.36724239e+01 2.81582304e+00 1.19503178e+01 | -1.36724239e+01 2.81582304e+00 1.19503178e+01 9 1.76161360e+01 2.29303491e+00 -8.56373178e+00 | 1.76161360e+01 2.29303491e+00 -8.56373178e+00 10 2.28177159e+01 3.67574647e+00 -2.01894578e+00 | 2.28177159e+01 3.67574647e+00 -2.01894578e+00 11 -2.67614281e+01 -8.78460442e+00 -1.36764021e+00 | -2.67614281e+01 -8.78460442e+00 -1.36764021e+00 12 -1.36724239e+01 2.81582304e+00 1.19503178e+01 | -1.36724239e+01 2.81582304e+00 1.19503178e+01 13 1.76161360e+01 2.29303491e+00 -8.56373178e+00 | 1.76161360e+01 2.29303491e+00 -8.56373178e+00 14 2.28177159e+01 3.67574647e+00 -2.01894578e+00 | 2.28177159e+01 3.67574647e+00 -2.01894578e+00 15 -2.67614281e+01 -8.78460442e+00 -1.36764021e+00 | -2.67614281e+01 -8.78460442e+00 -1.36764021e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = FTF (Configuration in file "config-OSi-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)) = 10.35154247719255 2^p V(r_1,...,r_N) = 10.351542477192579 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 1.14484155e+01 4.62885553e+00 -2.28018750e+01 | 1.14484155e+01 4.62885553e+00 -2.28018750e+01 1 -1.27168904e+01 1.18923574e+00 -1.33046448e+01 | -1.27168904e+01 1.18923574e+00 -1.33046448e+01 2 -7.44829391e+00 7.00764005e-01 1.48593941e+01 | -7.44829391e+00 7.00764005e-01 1.48593941e+01 3 8.71676884e+00 -6.51885527e+00 2.12471257e+01 | 8.71676884e+00 -6.51885527e+00 2.12471257e+01 4 1.14484155e+01 4.62885553e+00 -2.28018750e+01 | 1.14484155e+01 4.62885553e+00 -2.28018750e+01 5 -1.27168904e+01 1.18923574e+00 -1.33046448e+01 | -1.27168904e+01 1.18923574e+00 -1.33046448e+01 6 -7.44829391e+00 7.00764005e-01 1.48593941e+01 | -7.44829391e+00 7.00764005e-01 1.48593941e+01 7 8.71676884e+00 -6.51885527e+00 2.12471257e+01 | 8.71676884e+00 -6.51885527e+00 2.12471257e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = FFT (Configuration in file "config-OSi-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 26.01640809222193 2^p V(r_1,...,r_N) = 26.016408092221898 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 1.01072458e+01 -3.35015733e+01 2.01835209e+01 | 1.01072458e+01 -3.35015733e+01 2.01835209e+01 1 -9.69240238e+00 1.03436490e+01 1.23392334e+00 | -9.69240238e+00 1.03436490e+01 1.23392334e+00 2 -8.33323856e+00 -1.17058040e+01 1.43058935e+00 | -8.33323856e+00 -1.17058040e+01 1.43058935e+00 3 7.91839517e+00 3.48637283e+01 -2.28480336e+01 | 7.91839517e+00 3.48637283e+01 -2.28480336e+01 4 1.01072458e+01 -3.35015733e+01 2.01835209e+01 | 1.01072458e+01 -3.35015733e+01 2.01835209e+01 5 -9.69240238e+00 1.03436490e+01 1.23392334e+00 | -9.69240238e+00 1.03436490e+01 1.23392334e+00 6 -8.33323856e+00 -1.17058040e+01 1.43058935e+00 | -8.33323856e+00 -1.17058040e+01 1.43058935e+00 7 7.91839517e+00 3.48637283e+01 -2.28480336e+01 | 7.91839517e+00 3.48637283e+01 -2.28480336e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.