!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 Supported species : C Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-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)) = 6634.135864169786 2^p V(r_1,...,r_N) = 6634.135864169792 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 2.22434818e+02 -3.21716021e+02 -6.53677695e+01 | 2.22434818e+02 -3.21716021e+02 -6.53677695e+01 1 -3.20460968e+02 2.35355622e+02 -1.87642113e+02 | -3.20460968e+02 2.35355622e+02 -1.87642113e+02 2 -1.99748036e+01 -1.07646796e+02 1.28346215e+02 | -1.99748036e+01 -1.07646796e+02 1.28346215e+02 3 1.18000953e+02 1.94007194e+02 1.24663668e+02 | 1.18000953e+02 1.94007194e+02 1.24663668e+02 4 2.22434818e+02 -3.21716021e+02 -6.53677695e+01 | 2.22434818e+02 -3.21716021e+02 -6.53677695e+01 5 -3.20460968e+02 2.35355622e+02 -1.87642113e+02 | -3.20460968e+02 2.35355622e+02 -1.87642113e+02 6 -1.99748036e+01 -1.07646796e+02 1.28346215e+02 | -1.99748036e+01 -1.07646796e+02 1.28346215e+02 7 1.18000953e+02 1.94007194e+02 1.24663668e+02 | 1.18000953e+02 1.94007194e+02 1.24663668e+02 8 2.22434818e+02 -3.21716021e+02 -6.53677695e+01 | 2.22434818e+02 -3.21716021e+02 -6.53677695e+01 9 -3.20460968e+02 2.35355622e+02 -1.87642113e+02 | -3.20460968e+02 2.35355622e+02 -1.87642113e+02 10 -1.99748036e+01 -1.07646796e+02 1.28346215e+02 | -1.99748036e+01 -1.07646796e+02 1.28346215e+02 11 1.18000953e+02 1.94007194e+02 1.24663668e+02 | 1.18000953e+02 1.94007194e+02 1.24663668e+02 12 2.22434818e+02 -3.21716021e+02 -6.53677695e+01 | 2.22434818e+02 -3.21716021e+02 -6.53677695e+01 13 -3.20460968e+02 2.35355622e+02 -1.87642113e+02 | -3.20460968e+02 2.35355622e+02 -1.87642113e+02 14 -1.99748036e+01 -1.07646796e+02 1.28346215e+02 | -1.99748036e+01 -1.07646796e+02 1.28346215e+02 15 1.18000953e+02 1.94007194e+02 1.24663668e+02 | 1.18000953e+02 1.94007194e+02 1.24663668e+02 16 2.22434818e+02 -3.21716021e+02 -6.53677695e+01 | 2.22434818e+02 -3.21716021e+02 -6.53677695e+01 17 -3.20460968e+02 2.35355622e+02 -1.87642113e+02 | -3.20460968e+02 2.35355622e+02 -1.87642113e+02 18 -1.99748036e+01 -1.07646796e+02 1.28346215e+02 | -1.99748036e+01 -1.07646796e+02 1.28346215e+02 19 1.18000953e+02 1.94007194e+02 1.24663668e+02 | 1.18000953e+02 1.94007194e+02 1.24663668e+02 20 2.22434818e+02 -3.21716021e+02 -6.53677695e+01 | 2.22434818e+02 -3.21716021e+02 -6.53677695e+01 21 -3.20460968e+02 2.35355622e+02 -1.87642113e+02 | -3.20460968e+02 2.35355622e+02 -1.87642113e+02 22 -1.99748036e+01 -1.07646796e+02 1.28346215e+02 | -1.99748036e+01 -1.07646796e+02 1.28346215e+02 23 1.18000953e+02 1.94007194e+02 1.24663668e+02 | 1.18000953e+02 1.94007194e+02 1.24663668e+02 24 2.22434818e+02 -3.21716021e+02 -6.53677695e+01 | 2.22434818e+02 -3.21716021e+02 -6.53677695e+01 25 -3.20460968e+02 2.35355622e+02 -1.87642113e+02 | -3.20460968e+02 2.35355622e+02 -1.87642113e+02 26 -1.99748036e+01 -1.07646796e+02 1.28346215e+02 | -1.99748036e+01 -1.07646796e+02 1.28346215e+02 27 1.18000953e+02 1.94007194e+02 1.24663668e+02 | 1.18000953e+02 1.94007194e+02 1.24663668e+02 28 2.22434818e+02 -3.21716021e+02 -6.53677695e+01 | 2.22434818e+02 -3.21716021e+02 -6.53677695e+01 29 -3.20460968e+02 2.35355622e+02 -1.87642113e+02 | -3.20460968e+02 2.35355622e+02 -1.87642113e+02 30 -1.99748036e+01 -1.07646796e+02 1.28346215e+02 | -1.99748036e+01 -1.07646796e+02 1.28346215e+02 31 1.18000953e+02 1.94007194e+02 1.24663668e+02 | 1.18000953e+02 1.94007194e+02 1.24663668e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-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)) = 2906.2423816628593 2^p V(r_1,...,r_N) = 2906.242381662867 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 4.85155394e+02 5.96203053e+02 -5.47912522e+02 | 4.85155394e+02 5.96203053e+02 -5.47912522e+02 1 -6.29723536e+02 -3.52482864e+02 -5.85082647e+02 | -6.29723536e+02 -3.52482864e+02 -5.85082647e+02 2 -2.26274876e+02 -2.03703889e+02 4.26800873e+02 | -2.26274876e+02 -2.03703889e+02 4.26800873e+02 3 3.70843018e+02 -4.00162995e+01 7.06194296e+02 | 3.70843018e+02 -4.00162995e+01 7.06194296e+02 4 4.85155394e+02 5.96203053e+02 -5.47912522e+02 | 4.85155394e+02 5.96203053e+02 -5.47912522e+02 5 -6.29723536e+02 -3.52482864e+02 -5.85082647e+02 | -6.29723536e+02 -3.52482864e+02 -5.85082647e+02 6 -2.26274876e+02 -2.03703889e+02 4.26800873e+02 | -2.26274876e+02 -2.03703889e+02 4.26800873e+02 7 3.70843018e+02 -4.00162995e+01 7.06194296e+02 | 3.70843018e+02 -4.00162995e+01 7.06194296e+02 8 4.85155394e+02 5.96203053e+02 -5.47912522e+02 | 4.85155394e+02 5.96203053e+02 -5.47912522e+02 9 -6.29723536e+02 -3.52482864e+02 -5.85082647e+02 | -6.29723536e+02 -3.52482864e+02 -5.85082647e+02 10 -2.26274876e+02 -2.03703889e+02 4.26800873e+02 | -2.26274876e+02 -2.03703889e+02 4.26800873e+02 11 3.70843018e+02 -4.00162995e+01 7.06194296e+02 | 3.70843018e+02 -4.00162995e+01 7.06194296e+02 12 4.85155394e+02 5.96203053e+02 -5.47912522e+02 | 4.85155394e+02 5.96203053e+02 -5.47912522e+02 13 -6.29723536e+02 -3.52482864e+02 -5.85082647e+02 | -6.29723536e+02 -3.52482864e+02 -5.85082647e+02 14 -2.26274876e+02 -2.03703889e+02 4.26800873e+02 | -2.26274876e+02 -2.03703889e+02 4.26800873e+02 15 3.70843018e+02 -4.00162995e+01 7.06194296e+02 | 3.70843018e+02 -4.00162995e+01 7.06194296e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-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)) = 2582.591996998073 2^p V(r_1,...,r_N) = 2582.5919969980773 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 2.90068038e+02 -3.99537076e+02 -2.23718793e+02 | 2.90068038e+02 -3.99537076e+02 -2.23718793e+02 1 -1.66570956e+02 5.30149161e+02 -8.41457995e+01 | -1.66570956e+02 5.30149161e+02 -8.41457995e+01 2 -4.01061486e+02 -6.07154102e+02 9.19033555e+01 | -4.01061486e+02 -6.07154102e+02 9.19033555e+01 3 2.77564404e+02 4.76542017e+02 2.15961237e+02 | 2.77564404e+02 4.76542017e+02 2.15961237e+02 4 2.90068038e+02 -3.99537076e+02 -2.23718793e+02 | 2.90068038e+02 -3.99537076e+02 -2.23718793e+02 5 -1.66570956e+02 5.30149161e+02 -8.41457995e+01 | -1.66570956e+02 5.30149161e+02 -8.41457995e+01 6 -4.01061486e+02 -6.07154102e+02 9.19033555e+01 | -4.01061486e+02 -6.07154102e+02 9.19033555e+01 7 2.77564404e+02 4.76542017e+02 2.15961237e+02 | 2.77564404e+02 4.76542017e+02 2.15961237e+02 8 2.90068038e+02 -3.99537076e+02 -2.23718793e+02 | 2.90068038e+02 -3.99537076e+02 -2.23718793e+02 9 -1.66570956e+02 5.30149161e+02 -8.41457995e+01 | -1.66570956e+02 5.30149161e+02 -8.41457995e+01 10 -4.01061486e+02 -6.07154102e+02 9.19033555e+01 | -4.01061486e+02 -6.07154102e+02 9.19033555e+01 11 2.77564404e+02 4.76542017e+02 2.15961237e+02 | 2.77564404e+02 4.76542017e+02 2.15961237e+02 12 2.90068038e+02 -3.99537076e+02 -2.23718793e+02 | 2.90068038e+02 -3.99537076e+02 -2.23718793e+02 13 -1.66570956e+02 5.30149161e+02 -8.41457995e+01 | -1.66570956e+02 5.30149161e+02 -8.41457995e+01 14 -4.01061486e+02 -6.07154102e+02 9.19033555e+01 | -4.01061486e+02 -6.07154102e+02 9.19033555e+01 15 2.77564404e+02 4.76542017e+02 2.15961237e+02 | 2.77564404e+02 4.76542017e+02 2.15961237e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-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)) = 842.1094459779085 2^p V(r_1,...,r_N) = 842.1094459779088 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 1.31188782e+02 -5.06229389e+02 -3.70338281e+02 | 1.31188782e+02 -5.06229389e+02 -3.70338281e+02 1 -2.53187502e+02 4.54253292e+02 -3.03593616e+02 | -2.53187502e+02 4.54253292e+02 -3.03593616e+02 2 -2.12075346e+02 -2.51437931e+02 4.16578259e+02 | -2.12075346e+02 -2.51437931e+02 4.16578259e+02 3 3.34074066e+02 3.03414028e+02 2.57353639e+02 | 3.34074066e+02 3.03414028e+02 2.57353639e+02 4 1.31188782e+02 -5.06229389e+02 -3.70338281e+02 | 1.31188782e+02 -5.06229389e+02 -3.70338281e+02 5 -2.53187502e+02 4.54253292e+02 -3.03593616e+02 | -2.53187502e+02 4.54253292e+02 -3.03593616e+02 6 -2.12075346e+02 -2.51437931e+02 4.16578259e+02 | -2.12075346e+02 -2.51437931e+02 4.16578259e+02 7 3.34074066e+02 3.03414028e+02 2.57353639e+02 | 3.34074066e+02 3.03414028e+02 2.57353639e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-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)) = 2460.3806499368325 2^p V(r_1,...,r_N) = 2460.380649936837 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 -1.85372405e+02 -4.66179822e+01 -3.41275262e+01 | -1.85372405e+02 -4.66179822e+01 -3.41275262e+01 1 5.66356715e+01 -2.53264590e+02 1.38340140e+02 | 5.66356715e+01 -2.53264590e+02 1.38340140e+02 2 5.74648793e+02 2.82658304e+02 -3.08461492e+02 | 5.74648793e+02 2.82658304e+02 -3.08461492e+02 3 -4.45912060e+02 1.72242675e+01 2.04248879e+02 | -4.45912060e+02 1.72242675e+01 2.04248879e+02 4 -1.85372405e+02 -4.66179822e+01 -3.41275262e+01 | -1.85372405e+02 -4.66179822e+01 -3.41275262e+01 5 5.66356715e+01 -2.53264590e+02 1.38340140e+02 | 5.66356715e+01 -2.53264590e+02 1.38340140e+02 6 5.74648793e+02 2.82658304e+02 -3.08461492e+02 | 5.74648793e+02 2.82658304e+02 -3.08461492e+02 7 -4.45912060e+02 1.72242675e+01 2.04248879e+02 | -4.45912060e+02 1.72242675e+01 2.04248879e+02 8 -1.85372405e+02 -4.66179822e+01 -3.41275262e+01 | -1.85372405e+02 -4.66179822e+01 -3.41275262e+01 9 5.66356715e+01 -2.53264590e+02 1.38340140e+02 | 5.66356715e+01 -2.53264590e+02 1.38340140e+02 10 5.74648793e+02 2.82658304e+02 -3.08461492e+02 | 5.74648793e+02 2.82658304e+02 -3.08461492e+02 11 -4.45912060e+02 1.72242675e+01 2.04248879e+02 | -4.45912060e+02 1.72242675e+01 2.04248879e+02 12 -1.85372405e+02 -4.66179822e+01 -3.41275262e+01 | -1.85372405e+02 -4.66179822e+01 -3.41275262e+01 13 5.66356715e+01 -2.53264590e+02 1.38340140e+02 | 5.66356715e+01 -2.53264590e+02 1.38340140e+02 14 5.74648793e+02 2.82658304e+02 -3.08461492e+02 | 5.74648793e+02 2.82658304e+02 -3.08461492e+02 15 -4.45912060e+02 1.72242675e+01 2.04248879e+02 | -4.45912060e+02 1.72242675e+01 2.04248879e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-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)) = 1024.8375638688976 2^p V(r_1,...,r_N) = 1024.8375638688974 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 -5.98027215e+02 9.30926468e+01 -4.86614446e+02 | -5.98027215e+02 9.30926468e+01 -4.86614446e+02 1 3.62702247e+02 -6.67307972e+01 -3.38718225e+02 | 3.62702247e+02 -6.67307972e+01 -3.38718225e+02 2 5.49567848e+02 1.10663408e+02 3.75563832e+02 | 5.49567848e+02 1.10663408e+02 3.75563832e+02 3 -3.14242880e+02 -1.37025258e+02 4.49768838e+02 | -3.14242880e+02 -1.37025258e+02 4.49768838e+02 4 -5.98027215e+02 9.30926468e+01 -4.86614446e+02 | -5.98027215e+02 9.30926468e+01 -4.86614446e+02 5 3.62702247e+02 -6.67307972e+01 -3.38718225e+02 | 3.62702247e+02 -6.67307972e+01 -3.38718225e+02 6 5.49567848e+02 1.10663408e+02 3.75563832e+02 | 5.49567848e+02 1.10663408e+02 3.75563832e+02 7 -3.14242880e+02 -1.37025258e+02 4.49768838e+02 | -3.14242880e+02 -1.37025258e+02 4.49768838e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-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)) = 1364.4590255684411 2^p V(r_1,...,r_N) = 1364.459025568441 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 -1.63003364e+02 -4.75888710e+02 1.08710105e+02 | -1.63003364e+02 -4.75888710e+02 1.08710105e+02 1 6.96733905e+02 4.83343834e+02 -3.61387992e+02 | 6.96733905e+02 4.83343834e+02 -3.61387992e+02 2 3.71336057e+02 -6.17483902e+02 2.66198258e+02 | 3.71336057e+02 -6.17483902e+02 2.66198258e+02 3 -9.05066597e+02 6.10028778e+02 -1.35203700e+01 | -9.05066597e+02 6.10028778e+02 -1.35203700e+01 4 -1.63003364e+02 -4.75888710e+02 1.08710105e+02 | -1.63003364e+02 -4.75888710e+02 1.08710105e+02 5 6.96733905e+02 4.83343834e+02 -3.61387992e+02 | 6.96733905e+02 4.83343834e+02 -3.61387992e+02 6 3.71336057e+02 -6.17483902e+02 2.66198258e+02 | 3.71336057e+02 -6.17483902e+02 2.66198258e+02 7 -9.05066597e+02 6.10028778e+02 -1.35203700e+01 | -9.05066597e+02 6.10028778e+02 -1.35203700e+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)) = 386.67688860152157 2^p V(r_1,...,r_N) = 386.6768886015216 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 -6.73047606e-01 -2.38285973e+01 -3.37509236e+00 | -6.73047606e-01 -2.38285973e+01 -3.37509236e+00 1 -1.41040369e+01 1.07445365e+01 -3.93583213e+00 | -1.41040369e+01 1.07445365e+01 -3.93583213e+00 2 -1.35938142e+01 7.37874237e+00 -2.80786921e+00 | -1.35938142e+01 7.37874237e+00 -2.80786921e+00 3 2.83708987e+01 5.70531843e+00 1.01187937e+01 | 2.83708987e+01 5.70531843e+00 1.01187937e+01 4 -6.73047606e-01 -2.38285973e+01 -3.37509236e+00 | -6.73047606e-01 -2.38285973e+01 -3.37509236e+00 5 -1.41040369e+01 1.07445365e+01 -3.93583213e+00 | -1.41040369e+01 1.07445365e+01 -3.93583213e+00 6 -1.35938142e+01 7.37874237e+00 -2.80786921e+00 | -1.35938142e+01 7.37874237e+00 -2.80786921e+00 7 2.83708987e+01 5.70531843e+00 1.01187937e+01 | 2.83708987e+01 5.70531843e+00 1.01187937e+01 8 -6.73047606e-01 -2.38285973e+01 -3.37509236e+00 | -6.73047606e-01 -2.38285973e+01 -3.37509236e+00 9 -1.41040369e+01 1.07445365e+01 -3.93583213e+00 | -1.41040369e+01 1.07445365e+01 -3.93583213e+00 10 -1.35938142e+01 7.37874237e+00 -2.80786921e+00 | -1.35938142e+01 7.37874237e+00 -2.80786921e+00 11 2.83708987e+01 5.70531843e+00 1.01187937e+01 | 2.83708987e+01 5.70531843e+00 1.01187937e+01 12 -6.73047606e-01 -2.38285973e+01 -3.37509236e+00 | -6.73047606e-01 -2.38285973e+01 -3.37509236e+00 13 -1.41040369e+01 1.07445365e+01 -3.93583213e+00 | -1.41040369e+01 1.07445365e+01 -3.93583213e+00 14 -1.35938142e+01 7.37874237e+00 -2.80786921e+00 | -1.35938142e+01 7.37874237e+00 -2.80786921e+00 15 2.83708987e+01 5.70531843e+00 1.01187937e+01 | 2.83708987e+01 5.70531843e+00 1.01187937e+01 16 -6.73047606e-01 -2.38285973e+01 -3.37509236e+00 | -6.73047606e-01 -2.38285973e+01 -3.37509236e+00 17 -1.41040369e+01 1.07445365e+01 -3.93583213e+00 | -1.41040369e+01 1.07445365e+01 -3.93583213e+00 18 -1.35938142e+01 7.37874237e+00 -2.80786921e+00 | -1.35938142e+01 7.37874237e+00 -2.80786921e+00 19 2.83708987e+01 5.70531843e+00 1.01187937e+01 | 2.83708987e+01 5.70531843e+00 1.01187937e+01 20 -6.73047606e-01 -2.38285973e+01 -3.37509236e+00 | -6.73047606e-01 -2.38285973e+01 -3.37509236e+00 21 -1.41040369e+01 1.07445365e+01 -3.93583213e+00 | -1.41040369e+01 1.07445365e+01 -3.93583213e+00 22 -1.35938142e+01 7.37874237e+00 -2.80786921e+00 | -1.35938142e+01 7.37874237e+00 -2.80786921e+00 23 2.83708987e+01 5.70531843e+00 1.01187937e+01 | 2.83708987e+01 5.70531843e+00 1.01187937e+01 24 -6.73047606e-01 -2.38285973e+01 -3.37509236e+00 | -6.73047606e-01 -2.38285973e+01 -3.37509236e+00 25 -1.41040369e+01 1.07445365e+01 -3.93583213e+00 | -1.41040369e+01 1.07445365e+01 -3.93583213e+00 26 -1.35938142e+01 7.37874237e+00 -2.80786921e+00 | -1.35938142e+01 7.37874237e+00 -2.80786921e+00 27 2.83708987e+01 5.70531843e+00 1.01187937e+01 | 2.83708987e+01 5.70531843e+00 1.01187937e+01 28 -6.73047606e-01 -2.38285973e+01 -3.37509236e+00 | -6.73047606e-01 -2.38285973e+01 -3.37509236e+00 29 -1.41040369e+01 1.07445365e+01 -3.93583213e+00 | -1.41040369e+01 1.07445365e+01 -3.93583213e+00 30 -1.35938142e+01 7.37874237e+00 -2.80786921e+00 | -1.35938142e+01 7.37874237e+00 -2.80786921e+00 31 2.83708987e+01 5.70531843e+00 1.01187937e+01 | 2.83708987e+01 5.70531843e+00 1.01187937e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 227.8888276102575 2^p V(r_1,...,r_N) = 227.8888276102574 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 -3.01160717e+01 5.68121402e+01 -7.65030123e+01 | -3.01160717e+01 5.68121402e+01 -7.65030123e+01 1 2.85123677e+01 -2.66684393e+01 -4.23878732e+01 | 2.85123677e+01 -2.66684393e+01 -4.23878732e+01 2 3.54047839e+01 3.00549474e+01 4.72213976e+01 | 3.54047839e+01 3.00549474e+01 4.72213976e+01 3 -3.38010800e+01 -6.01986483e+01 7.16694879e+01 | -3.38010800e+01 -6.01986483e+01 7.16694879e+01 4 -3.01160717e+01 5.68121402e+01 -7.65030123e+01 | -3.01160717e+01 5.68121402e+01 -7.65030123e+01 5 2.85123677e+01 -2.66684393e+01 -4.23878732e+01 | 2.85123677e+01 -2.66684393e+01 -4.23878732e+01 6 3.54047839e+01 3.00549474e+01 4.72213976e+01 | 3.54047839e+01 3.00549474e+01 4.72213976e+01 7 -3.38010800e+01 -6.01986483e+01 7.16694879e+01 | -3.38010800e+01 -6.01986483e+01 7.16694879e+01 8 -3.01160717e+01 5.68121402e+01 -7.65030123e+01 | -3.01160717e+01 5.68121402e+01 -7.65030123e+01 9 2.85123677e+01 -2.66684393e+01 -4.23878732e+01 | 2.85123677e+01 -2.66684393e+01 -4.23878732e+01 10 3.54047839e+01 3.00549474e+01 4.72213976e+01 | 3.54047839e+01 3.00549474e+01 4.72213976e+01 11 -3.38010800e+01 -6.01986483e+01 7.16694879e+01 | -3.38010800e+01 -6.01986483e+01 7.16694879e+01 12 -3.01160717e+01 5.68121402e+01 -7.65030123e+01 | -3.01160717e+01 5.68121402e+01 -7.65030123e+01 13 2.85123677e+01 -2.66684393e+01 -4.23878732e+01 | 2.85123677e+01 -2.66684393e+01 -4.23878732e+01 14 3.54047839e+01 3.00549474e+01 4.72213976e+01 | 3.54047839e+01 3.00549474e+01 4.72213976e+01 15 -3.38010800e+01 -6.01986483e+01 7.16694879e+01 | -3.38010800e+01 -6.01986483e+01 7.16694879e+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)) = 171.7018059667782 2^p V(r_1,...,r_N) = 171.70180596677812 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 -1.47169753e+01 -3.82505459e+01 -1.51259452e+01 | -1.47169753e+01 -3.82505459e+01 -1.51259452e+01 1 3.92324243e+00 5.94088268e+01 -4.25322120e+01 | 3.92324243e+00 5.94088268e+01 -4.25322120e+01 2 1.81523012e+00 -6.12645796e+01 3.64932411e+01 | 1.81523012e+00 -6.12645796e+01 3.64932411e+01 3 8.97850274e+00 4.01062987e+01 2.11649162e+01 | 8.97850274e+00 4.01062987e+01 2.11649162e+01 4 -1.47169753e+01 -3.82505459e+01 -1.51259452e+01 | -1.47169753e+01 -3.82505459e+01 -1.51259452e+01 5 3.92324243e+00 5.94088268e+01 -4.25322120e+01 | 3.92324243e+00 5.94088268e+01 -4.25322120e+01 6 1.81523012e+00 -6.12645796e+01 3.64932411e+01 | 1.81523012e+00 -6.12645796e+01 3.64932411e+01 7 8.97850274e+00 4.01062987e+01 2.11649162e+01 | 8.97850274e+00 4.01062987e+01 2.11649162e+01 8 -1.47169753e+01 -3.82505459e+01 -1.51259452e+01 | -1.47169753e+01 -3.82505459e+01 -1.51259452e+01 9 3.92324243e+00 5.94088268e+01 -4.25322120e+01 | 3.92324243e+00 5.94088268e+01 -4.25322120e+01 10 1.81523012e+00 -6.12645796e+01 3.64932411e+01 | 1.81523012e+00 -6.12645796e+01 3.64932411e+01 11 8.97850274e+00 4.01062987e+01 2.11649162e+01 | 8.97850274e+00 4.01062987e+01 2.11649162e+01 12 -1.47169753e+01 -3.82505459e+01 -1.51259452e+01 | -1.47169753e+01 -3.82505459e+01 -1.51259452e+01 13 3.92324243e+00 5.94088268e+01 -4.25322120e+01 | 3.92324243e+00 5.94088268e+01 -4.25322120e+01 14 1.81523012e+00 -6.12645796e+01 3.64932411e+01 | 1.81523012e+00 -6.12645796e+01 3.64932411e+01 15 8.97850274e+00 4.01062987e+01 2.11649162e+01 | 8.97850274e+00 4.01062987e+01 2.11649162e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 51.50672393500039 2^p V(r_1,...,r_N) = 51.506723935000416 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 1.34612948e+01 -3.23326009e+01 -2.52956904e+01 | 1.34612948e+01 -3.23326009e+01 -2.52956904e+01 1 -2.10499644e+01 2.84799692e+01 -2.75090809e+01 | -2.10499644e+01 2.84799692e+01 -2.75090809e+01 2 -2.44183816e+01 -3.58025225e+01 2.03169591e+01 | -2.44183816e+01 -3.58025225e+01 2.03169591e+01 3 3.20070513e+01 3.96551542e+01 3.24878122e+01 | 3.20070513e+01 3.96551542e+01 3.24878122e+01 4 1.34612948e+01 -3.23326009e+01 -2.52956904e+01 | 1.34612948e+01 -3.23326009e+01 -2.52956904e+01 5 -2.10499644e+01 2.84799692e+01 -2.75090809e+01 | -2.10499644e+01 2.84799692e+01 -2.75090809e+01 6 -2.44183816e+01 -3.58025225e+01 2.03169591e+01 | -2.44183816e+01 -3.58025225e+01 2.03169591e+01 7 3.20070513e+01 3.96551542e+01 3.24878122e+01 | 3.20070513e+01 3.96551542e+01 3.24878122e+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)) = 210.46215527587975 2^p V(r_1,...,r_N) = 210.4621552758794 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 -4.18862600e+01 2.38548438e+01 4.79126584e+01 | -4.18862600e+01 2.38548438e+01 4.79126584e+01 1 3.72888060e+01 -1.00415670e+01 2.35477554e+01 | 3.72888060e+01 -1.00415670e+01 2.35477554e+01 2 7.27877550e+01 4.03037262e+01 -4.54546165e+01 | 7.27877550e+01 4.03037262e+01 -4.54546165e+01 3 -6.81903010e+01 -5.41170030e+01 -2.60057973e+01 | -6.81903010e+01 -5.41170030e+01 -2.60057973e+01 4 -4.18862600e+01 2.38548438e+01 4.79126584e+01 | -4.18862600e+01 2.38548438e+01 4.79126584e+01 5 3.72888060e+01 -1.00415670e+01 2.35477554e+01 | 3.72888060e+01 -1.00415670e+01 2.35477554e+01 6 7.27877550e+01 4.03037262e+01 -4.54546165e+01 | 7.27877550e+01 4.03037262e+01 -4.54546165e+01 7 -6.81903010e+01 -5.41170030e+01 -2.60057973e+01 | -6.81903010e+01 -5.41170030e+01 -2.60057973e+01 8 -4.18862600e+01 2.38548438e+01 4.79126584e+01 | -4.18862600e+01 2.38548438e+01 4.79126584e+01 9 3.72888060e+01 -1.00415670e+01 2.35477554e+01 | 3.72888060e+01 -1.00415670e+01 2.35477554e+01 10 7.27877550e+01 4.03037262e+01 -4.54546165e+01 | 7.27877550e+01 4.03037262e+01 -4.54546165e+01 11 -6.81903010e+01 -5.41170030e+01 -2.60057973e+01 | -6.81903010e+01 -5.41170030e+01 -2.60057973e+01 12 -4.18862600e+01 2.38548438e+01 4.79126584e+01 | -4.18862600e+01 2.38548438e+01 4.79126584e+01 13 3.72888060e+01 -1.00415670e+01 2.35477554e+01 | 3.72888060e+01 -1.00415670e+01 2.35477554e+01 14 7.27877550e+01 4.03037262e+01 -4.54546165e+01 | 7.27877550e+01 4.03037262e+01 -4.54546165e+01 15 -6.81903010e+01 -5.41170030e+01 -2.60057973e+01 | -6.81903010e+01 -5.41170030e+01 -2.60057973e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 37.80755749305702 2^p V(r_1,...,r_N) = 37.80755749305704 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 -1.77214025e+01 6.25232503e+00 -3.26427781e+01 | -1.77214025e+01 6.25232503e+00 -3.26427781e+01 1 3.13118381e+01 -6.28498317e+00 -1.93183844e+01 | 3.13118381e+01 -6.28498317e+00 -1.93183844e+01 2 2.05734390e+01 7.88815703e+00 2.69913923e+01 | 2.05734390e+01 7.88815703e+00 2.69913923e+01 3 -3.41638746e+01 -7.85549889e+00 2.49697701e+01 | -3.41638746e+01 -7.85549889e+00 2.49697701e+01 4 -1.77214025e+01 6.25232503e+00 -3.26427781e+01 | -1.77214025e+01 6.25232503e+00 -3.26427781e+01 5 3.13118381e+01 -6.28498317e+00 -1.93183844e+01 | 3.13118381e+01 -6.28498317e+00 -1.93183844e+01 6 2.05734390e+01 7.88815703e+00 2.69913923e+01 | 2.05734390e+01 7.88815703e+00 2.69913923e+01 7 -3.41638746e+01 -7.85549889e+00 2.49697701e+01 | -3.41638746e+01 -7.85549889e+00 2.49697701e+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)) = 55.296121269639166 2^p V(r_1,...,r_N) = 55.29612126963922 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 -2.46892940e+01 -3.85253167e+01 -2.32012490e+01 | -2.46892940e+01 -3.85253167e+01 -2.32012490e+01 1 1.90633435e+01 2.69517050e+01 -7.95576413e+00 | 1.90633435e+01 2.69517050e+01 -7.95576413e+00 2 4.71727660e+01 -2.74763858e+01 1.41751882e+01 | 4.71727660e+01 -2.74763858e+01 1.41751882e+01 3 -4.15468155e+01 3.90499976e+01 1.69818249e+01 | -4.15468155e+01 3.90499976e+01 1.69818249e+01 4 -2.46892940e+01 -3.85253167e+01 -2.32012490e+01 | -2.46892940e+01 -3.85253167e+01 -2.32012490e+01 5 1.90633435e+01 2.69517050e+01 -7.95576413e+00 | 1.90633435e+01 2.69517050e+01 -7.95576413e+00 6 4.71727660e+01 -2.74763858e+01 1.41751882e+01 | 4.71727660e+01 -2.74763858e+01 1.41751882e+01 7 -4.15468155e+01 3.90499976e+01 1.69818249e+01 | -4.15468155e+01 3.90499976e+01 1.69818249e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTT (Configuration in file "config-CSi-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)) = -15.0362214068589 2^p V(r_1,...,r_N) = -15.036221406858926 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 -8.59517144e+00 -1.21031898e+01 -5.27449402e+00 | -8.59517144e+00 -1.21031898e+01 -5.27449402e+00 1 7.18745488e+00 1.85305675e+00 -1.33621637e+01 | 7.18745488e+00 1.85305675e+00 -1.33621637e+01 2 1.02838982e+01 5.47220362e+00 7.02954245e+00 | 1.02838982e+01 5.47220362e+00 7.02954245e+00 3 -8.87618165e+00 4.77792947e+00 1.16071152e+01 | -8.87618165e+00 4.77792947e+00 1.16071152e+01 4 -8.59517144e+00 -1.21031898e+01 -5.27449402e+00 | -8.59517144e+00 -1.21031898e+01 -5.27449402e+00 5 7.18745488e+00 1.85305675e+00 -1.33621637e+01 | 7.18745488e+00 1.85305675e+00 -1.33621637e+01 6 1.02838982e+01 5.47220362e+00 7.02954245e+00 | 1.02838982e+01 5.47220362e+00 7.02954245e+00 7 -8.87618165e+00 4.77792947e+00 1.16071152e+01 | -8.87618165e+00 4.77792947e+00 1.16071152e+01 8 -8.59517144e+00 -1.21031898e+01 -5.27449402e+00 | -8.59517144e+00 -1.21031898e+01 -5.27449402e+00 9 7.18745488e+00 1.85305675e+00 -1.33621637e+01 | 7.18745488e+00 1.85305675e+00 -1.33621637e+01 10 1.02838982e+01 5.47220362e+00 7.02954245e+00 | 1.02838982e+01 5.47220362e+00 7.02954245e+00 11 -8.87618165e+00 4.77792947e+00 1.16071152e+01 | -8.87618165e+00 4.77792947e+00 1.16071152e+01 12 -8.59517144e+00 -1.21031898e+01 -5.27449402e+00 | -8.59517144e+00 -1.21031898e+01 -5.27449402e+00 13 7.18745488e+00 1.85305675e+00 -1.33621637e+01 | 7.18745488e+00 1.85305675e+00 -1.33621637e+01 14 1.02838982e+01 5.47220362e+00 7.02954245e+00 | 1.02838982e+01 5.47220362e+00 7.02954245e+00 15 -8.87618165e+00 4.77792947e+00 1.16071152e+01 | -8.87618165e+00 4.77792947e+00 1.16071152e+01 16 -8.59517144e+00 -1.21031898e+01 -5.27449402e+00 | -8.59517144e+00 -1.21031898e+01 -5.27449402e+00 17 7.18745488e+00 1.85305675e+00 -1.33621637e+01 | 7.18745488e+00 1.85305675e+00 -1.33621637e+01 18 1.02838982e+01 5.47220362e+00 7.02954245e+00 | 1.02838982e+01 5.47220362e+00 7.02954245e+00 19 -8.87618165e+00 4.77792947e+00 1.16071152e+01 | -8.87618165e+00 4.77792947e+00 1.16071152e+01 20 -8.59517144e+00 -1.21031898e+01 -5.27449402e+00 | -8.59517144e+00 -1.21031898e+01 -5.27449402e+00 21 7.18745488e+00 1.85305675e+00 -1.33621637e+01 | 7.18745488e+00 1.85305675e+00 -1.33621637e+01 22 1.02838982e+01 5.47220362e+00 7.02954245e+00 | 1.02838982e+01 5.47220362e+00 7.02954245e+00 23 -8.87618165e+00 4.77792947e+00 1.16071152e+01 | -8.87618165e+00 4.77792947e+00 1.16071152e+01 24 -8.59517144e+00 -1.21031898e+01 -5.27449402e+00 | -8.59517144e+00 -1.21031898e+01 -5.27449402e+00 25 7.18745488e+00 1.85305675e+00 -1.33621637e+01 | 7.18745488e+00 1.85305675e+00 -1.33621637e+01 26 1.02838982e+01 5.47220362e+00 7.02954245e+00 | 1.02838982e+01 5.47220362e+00 7.02954245e+00 27 -8.87618165e+00 4.77792947e+00 1.16071152e+01 | -8.87618165e+00 4.77792947e+00 1.16071152e+01 28 -8.59517144e+00 -1.21031898e+01 -5.27449402e+00 | -8.59517144e+00 -1.21031898e+01 -5.27449402e+00 29 7.18745488e+00 1.85305675e+00 -1.33621637e+01 | 7.18745488e+00 1.85305675e+00 -1.33621637e+01 30 1.02838982e+01 5.47220362e+00 7.02954245e+00 | 1.02838982e+01 5.47220362e+00 7.02954245e+00 31 -8.87618165e+00 4.77792947e+00 1.16071152e+01 | -8.87618165e+00 4.77792947e+00 1.16071152e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTF (Configuration in file "config-CSi-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)) = 7.8193518597716585 2^p V(r_1,...,r_N) = 7.819351859771716 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 -2.45254275e+01 1.14981067e+01 -1.23504634e+01 | -2.45254275e+01 1.14981067e+01 -1.23504634e+01 1 2.01020985e+01 -1.19823596e+01 -8.60797372e+00 | 2.01020985e+01 -1.19823596e+01 -8.60797372e+00 2 6.48382606e+00 5.30274962e+00 1.21325663e+01 | 6.48382606e+00 5.30274962e+00 1.21325663e+01 3 -2.06049714e+00 -4.81849669e+00 8.82587083e+00 | -2.06049714e+00 -4.81849669e+00 8.82587083e+00 4 -2.45254275e+01 1.14981067e+01 -1.23504634e+01 | -2.45254275e+01 1.14981067e+01 -1.23504634e+01 5 2.01020985e+01 -1.19823596e+01 -8.60797372e+00 | 2.01020985e+01 -1.19823596e+01 -8.60797372e+00 6 6.48382606e+00 5.30274962e+00 1.21325663e+01 | 6.48382606e+00 5.30274962e+00 1.21325663e+01 7 -2.06049714e+00 -4.81849669e+00 8.82587083e+00 | -2.06049714e+00 -4.81849669e+00 8.82587083e+00 8 -2.45254275e+01 1.14981067e+01 -1.23504634e+01 | -2.45254275e+01 1.14981067e+01 -1.23504634e+01 9 2.01020985e+01 -1.19823596e+01 -8.60797372e+00 | 2.01020985e+01 -1.19823596e+01 -8.60797372e+00 10 6.48382606e+00 5.30274962e+00 1.21325663e+01 | 6.48382606e+00 5.30274962e+00 1.21325663e+01 11 -2.06049714e+00 -4.81849669e+00 8.82587083e+00 | -2.06049714e+00 -4.81849669e+00 8.82587083e+00 12 -2.45254275e+01 1.14981067e+01 -1.23504634e+01 | -2.45254275e+01 1.14981067e+01 -1.23504634e+01 13 2.01020985e+01 -1.19823596e+01 -8.60797372e+00 | 2.01020985e+01 -1.19823596e+01 -8.60797372e+00 14 6.48382606e+00 5.30274962e+00 1.21325663e+01 | 6.48382606e+00 5.30274962e+00 1.21325663e+01 15 -2.06049714e+00 -4.81849669e+00 8.82587083e+00 | -2.06049714e+00 -4.81849669e+00 8.82587083e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFT (Configuration in file "config-CSi-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)) = 7.155273298095485 2^p V(r_1,...,r_N) = 7.155273298095497 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 -1.79034364e+01 -7.33441151e+00 -1.83363505e+01 | -1.79034364e+01 -7.33441151e+00 -1.83363505e+01 1 6.97421675e+00 1.00534335e+01 -2.38926770e+00 | 6.97421675e+00 1.00534335e+01 -2.38926770e+00 2 1.24986013e+01 -7.24473526e+00 1.97809471e+01 | 1.24986013e+01 -7.24473526e+00 1.97809471e+01 3 -1.56938165e+00 4.52571328e+00 9.44671090e-01 | -1.56938165e+00 4.52571328e+00 9.44671090e-01 4 -1.79034364e+01 -7.33441151e+00 -1.83363505e+01 | -1.79034364e+01 -7.33441151e+00 -1.83363505e+01 5 6.97421675e+00 1.00534335e+01 -2.38926770e+00 | 6.97421675e+00 1.00534335e+01 -2.38926770e+00 6 1.24986013e+01 -7.24473526e+00 1.97809471e+01 | 1.24986013e+01 -7.24473526e+00 1.97809471e+01 7 -1.56938165e+00 4.52571328e+00 9.44671090e-01 | -1.56938165e+00 4.52571328e+00 9.44671090e-01 8 -1.79034364e+01 -7.33441151e+00 -1.83363505e+01 | -1.79034364e+01 -7.33441151e+00 -1.83363505e+01 9 6.97421675e+00 1.00534335e+01 -2.38926770e+00 | 6.97421675e+00 1.00534335e+01 -2.38926770e+00 10 1.24986013e+01 -7.24473526e+00 1.97809471e+01 | 1.24986013e+01 -7.24473526e+00 1.97809471e+01 11 -1.56938165e+00 4.52571328e+00 9.44671090e-01 | -1.56938165e+00 4.52571328e+00 9.44671090e-01 12 -1.79034364e+01 -7.33441151e+00 -1.83363505e+01 | -1.79034364e+01 -7.33441151e+00 -1.83363505e+01 13 6.97421675e+00 1.00534335e+01 -2.38926770e+00 | 6.97421675e+00 1.00534335e+01 -2.38926770e+00 14 1.24986013e+01 -7.24473526e+00 1.97809471e+01 | 1.24986013e+01 -7.24473526e+00 1.97809471e+01 15 -1.56938165e+00 4.52571328e+00 9.44671090e-01 | -1.56938165e+00 4.52571328e+00 9.44671090e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFF (Configuration in file "config-CSi-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)) = -5.937953133959569 2^p V(r_1,...,r_N) = -5.9379531339595655 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 -7.10611285e+00 -3.35121829e+00 -1.64430130e+01 | -7.10611285e+00 -3.35121829e+00 -1.64430130e+01 1 2.04770919e+00 6.03604443e+00 -6.26110157e+00 | 2.04770919e+00 6.03604443e+00 -6.26110157e+00 2 -2.47493722e-01 -6.26638757e+00 1.83579056e+01 | -2.47493722e-01 -6.26638757e+00 1.83579056e+01 3 5.30589738e+00 3.58156142e+00 4.34620902e+00 | 5.30589738e+00 3.58156142e+00 4.34620902e+00 4 -7.10611285e+00 -3.35121829e+00 -1.64430130e+01 | -7.10611285e+00 -3.35121829e+00 -1.64430130e+01 5 2.04770919e+00 6.03604443e+00 -6.26110157e+00 | 2.04770919e+00 6.03604443e+00 -6.26110157e+00 6 -2.47493722e-01 -6.26638757e+00 1.83579056e+01 | -2.47493722e-01 -6.26638757e+00 1.83579056e+01 7 5.30589738e+00 3.58156142e+00 4.34620902e+00 | 5.30589738e+00 3.58156142e+00 4.34620902e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTT (Configuration in file "config-CSi-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)) = -5.493180677676437 2^p V(r_1,...,r_N) = -5.493180677676456 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 -7.11202842e+00 -2.02032097e+00 6.33929413e+00 | -7.11202842e+00 -2.02032097e+00 6.33929413e+00 1 1.22193824e+01 5.61665655e+00 3.68469396e+00 | 1.22193824e+01 5.61665655e+00 3.68469396e+00 2 6.41778817e+00 -2.54049831e+00 -5.89162431e+00 | 6.41778817e+00 -2.54049831e+00 -5.89162431e+00 3 -1.15251422e+01 -1.05583726e+00 -4.13236378e+00 | -1.15251422e+01 -1.05583726e+00 -4.13236378e+00 4 -7.11202842e+00 -2.02032097e+00 6.33929413e+00 | -7.11202842e+00 -2.02032097e+00 6.33929413e+00 5 1.22193824e+01 5.61665655e+00 3.68469396e+00 | 1.22193824e+01 5.61665655e+00 3.68469396e+00 6 6.41778817e+00 -2.54049831e+00 -5.89162431e+00 | 6.41778817e+00 -2.54049831e+00 -5.89162431e+00 7 -1.15251422e+01 -1.05583726e+00 -4.13236378e+00 | -1.15251422e+01 -1.05583726e+00 -4.13236378e+00 8 -7.11202842e+00 -2.02032097e+00 6.33929413e+00 | -7.11202842e+00 -2.02032097e+00 6.33929413e+00 9 1.22193824e+01 5.61665655e+00 3.68469396e+00 | 1.22193824e+01 5.61665655e+00 3.68469396e+00 10 6.41778817e+00 -2.54049831e+00 -5.89162431e+00 | 6.41778817e+00 -2.54049831e+00 -5.89162431e+00 11 -1.15251422e+01 -1.05583726e+00 -4.13236378e+00 | -1.15251422e+01 -1.05583726e+00 -4.13236378e+00 12 -7.11202842e+00 -2.02032097e+00 6.33929413e+00 | -7.11202842e+00 -2.02032097e+00 6.33929413e+00 13 1.22193824e+01 5.61665655e+00 3.68469396e+00 | 1.22193824e+01 5.61665655e+00 3.68469396e+00 14 6.41778817e+00 -2.54049831e+00 -5.89162431e+00 | 6.41778817e+00 -2.54049831e+00 -5.89162431e+00 15 -1.15251422e+01 -1.05583726e+00 -4.13236378e+00 | -1.15251422e+01 -1.05583726e+00 -4.13236378e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTF (Configuration in file "config-CSi-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)) = -9.226473870716429 2^p V(r_1,...,r_N) = -9.226473870716426 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 -1.34765763e+00 1.27922166e+01 -1.44058427e+01 | -1.34765763e+00 1.27922166e+01 -1.44058427e+01 1 2.48587407e+00 -4.83400985e+00 -2.12480950e+00 | 2.48587407e+00 -4.83400985e+00 -2.12480950e+00 2 1.07088263e-01 -1.24367373e-02 1.06375985e+00 | 1.07088263e-01 -1.24367373e-02 1.06375985e+00 3 -1.24530470e+00 -7.94577004e+00 1.54668924e+01 | -1.24530470e+00 -7.94577004e+00 1.54668924e+01 4 -1.34765763e+00 1.27922166e+01 -1.44058427e+01 | -1.34765763e+00 1.27922166e+01 -1.44058427e+01 5 2.48587407e+00 -4.83400985e+00 -2.12480950e+00 | 2.48587407e+00 -4.83400985e+00 -2.12480950e+00 6 1.07088263e-01 -1.24367373e-02 1.06375985e+00 | 1.07088263e-01 -1.24367373e-02 1.06375985e+00 7 -1.24530470e+00 -7.94577004e+00 1.54668924e+01 | -1.24530470e+00 -7.94577004e+00 1.54668924e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FFT (Configuration in file "config-CSi-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)) = -1.8745381694940537 2^p V(r_1,...,r_N) = -1.8745381694940426 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 -1.58658420e+01 -2.44205811e+01 -1.52116693e+01 | -1.58658420e+01 -2.44205811e+01 -1.52116693e+01 1 1.45092295e+01 1.43773580e+01 -5.43382856e+00 | 1.45092295e+01 1.43773580e+01 -5.43382856e+00 2 6.69994773e+00 -3.00704671e+00 5.33824777e+00 | 6.69994773e+00 -3.00704671e+00 5.33824777e+00 3 -5.34333523e+00 1.30502698e+01 1.53072501e+01 | -5.34333523e+00 1.30502698e+01 1.53072501e+01 4 -1.58658420e+01 -2.44205811e+01 -1.52116693e+01 | -1.58658420e+01 -2.44205811e+01 -1.52116693e+01 5 1.45092295e+01 1.43773580e+01 -5.43382856e+00 | 1.45092295e+01 1.43773580e+01 -5.43382856e+00 6 6.69994773e+00 -3.00704671e+00 5.33824777e+00 | 6.69994773e+00 -3.00704671e+00 5.33824777e+00 7 -5.34333523e+00 1.30502698e+01 1.53072501e+01 | -5.34333523e+00 1.30502698e+01 1.53072501e+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.