!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 Supported species : Cd Hg S Se Te Zn random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTT (Configuration in file "config-Cd-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)) = 1892.2876136580526 2^p V(r_1,...,r_N) = 1892.2876136580837 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 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 | 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 1 -4.27703194e+01 2.22546187e+01 5.80489573e+00 | -4.27703194e+01 2.22546187e+01 5.80489573e+00 2 1.46161705e+01 5.40767676e+00 -1.15002855e+01 | 1.46161705e+01 5.40767676e+00 -1.15002855e+01 3 1.29908322e+01 2.78829335e+00 1.46861090e+01 | 1.29908322e+01 2.78829335e+00 1.46861090e+01 4 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 | 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 5 -4.27703194e+01 2.22546187e+01 5.80489573e+00 | -4.27703194e+01 2.22546187e+01 5.80489573e+00 6 1.46161705e+01 5.40767676e+00 -1.15002855e+01 | 1.46161705e+01 5.40767676e+00 -1.15002855e+01 7 1.29908322e+01 2.78829335e+00 1.46861090e+01 | 1.29908322e+01 2.78829335e+00 1.46861090e+01 8 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 | 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 9 -4.27703194e+01 2.22546187e+01 5.80489573e+00 | -4.27703194e+01 2.22546187e+01 5.80489573e+00 10 1.46161705e+01 5.40767676e+00 -1.15002855e+01 | 1.46161705e+01 5.40767676e+00 -1.15002855e+01 11 1.29908322e+01 2.78829335e+00 1.46861090e+01 | 1.29908322e+01 2.78829335e+00 1.46861090e+01 12 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 | 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 13 -4.27703194e+01 2.22546187e+01 5.80489573e+00 | -4.27703194e+01 2.22546187e+01 5.80489573e+00 14 1.46161705e+01 5.40767676e+00 -1.15002855e+01 | 1.46161705e+01 5.40767676e+00 -1.15002855e+01 15 1.29908322e+01 2.78829335e+00 1.46861090e+01 | 1.29908322e+01 2.78829335e+00 1.46861090e+01 16 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 | 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 17 -4.27703194e+01 2.22546187e+01 5.80489573e+00 | -4.27703194e+01 2.22546187e+01 5.80489573e+00 18 1.46161705e+01 5.40767676e+00 -1.15002855e+01 | 1.46161705e+01 5.40767676e+00 -1.15002855e+01 19 1.29908322e+01 2.78829335e+00 1.46861090e+01 | 1.29908322e+01 2.78829335e+00 1.46861090e+01 20 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 | 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 21 -4.27703194e+01 2.22546187e+01 5.80489573e+00 | -4.27703194e+01 2.22546187e+01 5.80489573e+00 22 1.46161705e+01 5.40767676e+00 -1.15002855e+01 | 1.46161705e+01 5.40767676e+00 -1.15002855e+01 23 1.29908322e+01 2.78829335e+00 1.46861090e+01 | 1.29908322e+01 2.78829335e+00 1.46861090e+01 24 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 | 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 25 -4.27703194e+01 2.22546187e+01 5.80489573e+00 | -4.27703194e+01 2.22546187e+01 5.80489573e+00 26 1.46161705e+01 5.40767676e+00 -1.15002855e+01 | 1.46161705e+01 5.40767676e+00 -1.15002855e+01 27 1.29908322e+01 2.78829335e+00 1.46861090e+01 | 1.29908322e+01 2.78829335e+00 1.46861090e+01 28 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 | 1.51633166e+01 -3.04505888e+01 -8.99071926e+00 29 -4.27703194e+01 2.22546187e+01 5.80489573e+00 | -4.27703194e+01 2.22546187e+01 5.80489573e+00 30 1.46161705e+01 5.40767676e+00 -1.15002855e+01 | 1.46161705e+01 5.40767676e+00 -1.15002855e+01 31 1.29908322e+01 2.78829335e+00 1.46861090e+01 | 1.29908322e+01 2.78829335e+00 1.46861090e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTF (Configuration in file "config-Cd-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)) = 537.027539451233 2^p V(r_1,...,r_N) = 537.0275394512336 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 -1.27849700e+01 6.96697645e+00 -6.43291216e+01 | -1.27849700e+01 6.96697645e+00 -6.43291216e+01 1 -7.89160408e+00 -2.71662137e+00 -7.05072056e+01 | -7.89160408e+00 -2.71662137e+00 -7.05072056e+01 2 -6.31161079e+00 -2.16063780e+00 6.56871950e+01 | -6.31161079e+00 -2.16063780e+00 6.56871950e+01 3 2.69881849e+01 -2.08971728e+00 6.91491322e+01 | 2.69881849e+01 -2.08971728e+00 6.91491322e+01 4 -1.27849700e+01 6.96697645e+00 -6.43291216e+01 | -1.27849700e+01 6.96697645e+00 -6.43291216e+01 5 -7.89160408e+00 -2.71662137e+00 -7.05072056e+01 | -7.89160408e+00 -2.71662137e+00 -7.05072056e+01 6 -6.31161079e+00 -2.16063780e+00 6.56871950e+01 | -6.31161079e+00 -2.16063780e+00 6.56871950e+01 7 2.69881849e+01 -2.08971728e+00 6.91491322e+01 | 2.69881849e+01 -2.08971728e+00 6.91491322e+01 8 -1.27849700e+01 6.96697645e+00 -6.43291216e+01 | -1.27849700e+01 6.96697645e+00 -6.43291216e+01 9 -7.89160408e+00 -2.71662137e+00 -7.05072056e+01 | -7.89160408e+00 -2.71662137e+00 -7.05072056e+01 10 -6.31161079e+00 -2.16063780e+00 6.56871950e+01 | -6.31161079e+00 -2.16063780e+00 6.56871950e+01 11 2.69881849e+01 -2.08971728e+00 6.91491322e+01 | 2.69881849e+01 -2.08971728e+00 6.91491322e+01 12 -1.27849700e+01 6.96697645e+00 -6.43291216e+01 | -1.27849700e+01 6.96697645e+00 -6.43291216e+01 13 -7.89160408e+00 -2.71662137e+00 -7.05072056e+01 | -7.89160408e+00 -2.71662137e+00 -7.05072056e+01 14 -6.31161079e+00 -2.16063780e+00 6.56871950e+01 | -6.31161079e+00 -2.16063780e+00 6.56871950e+01 15 2.69881849e+01 -2.08971728e+00 6.91491322e+01 | 2.69881849e+01 -2.08971728e+00 6.91491322e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFT (Configuration in file "config-Cd-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)) = 599.5562003757924 2^p V(r_1,...,r_N) = 599.5562003757939 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 2.57988847e+01 -7.66537400e+01 -2.45973894e+01 | 2.57988847e+01 -7.66537400e+01 -2.45973894e+01 1 -3.11743215e+01 7.92536763e+01 -1.02939472e+01 | -3.11743215e+01 7.92536763e+01 -1.02939472e+01 2 -3.53239468e+01 -7.86457586e+01 1.47530688e+01 | -3.53239468e+01 -7.86457586e+01 1.47530688e+01 3 4.06993836e+01 7.60458223e+01 2.01382678e+01 | 4.06993836e+01 7.60458223e+01 2.01382678e+01 4 2.57988847e+01 -7.66537400e+01 -2.45973894e+01 | 2.57988847e+01 -7.66537400e+01 -2.45973894e+01 5 -3.11743215e+01 7.92536763e+01 -1.02939472e+01 | -3.11743215e+01 7.92536763e+01 -1.02939472e+01 6 -3.53239468e+01 -7.86457586e+01 1.47530688e+01 | -3.53239468e+01 -7.86457586e+01 1.47530688e+01 7 4.06993836e+01 7.60458223e+01 2.01382678e+01 | 4.06993836e+01 7.60458223e+01 2.01382678e+01 8 2.57988847e+01 -7.66537400e+01 -2.45973894e+01 | 2.57988847e+01 -7.66537400e+01 -2.45973894e+01 9 -3.11743215e+01 7.92536763e+01 -1.02939472e+01 | -3.11743215e+01 7.92536763e+01 -1.02939472e+01 10 -3.53239468e+01 -7.86457586e+01 1.47530688e+01 | -3.53239468e+01 -7.86457586e+01 1.47530688e+01 11 4.06993836e+01 7.60458223e+01 2.01382678e+01 | 4.06993836e+01 7.60458223e+01 2.01382678e+01 12 2.57988847e+01 -7.66537400e+01 -2.45973894e+01 | 2.57988847e+01 -7.66537400e+01 -2.45973894e+01 13 -3.11743215e+01 7.92536763e+01 -1.02939472e+01 | -3.11743215e+01 7.92536763e+01 -1.02939472e+01 14 -3.53239468e+01 -7.86457586e+01 1.47530688e+01 | -3.53239468e+01 -7.86457586e+01 1.47530688e+01 15 4.06993836e+01 7.60458223e+01 2.01382678e+01 | 4.06993836e+01 7.60458223e+01 2.01382678e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFF (Configuration in file "config-Cd-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)) = 186.16868571617528 2^p V(r_1,...,r_N) = 186.16868571617522 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 -1.57437273e+01 -5.92790436e+01 -6.60279529e+01 | -1.57437273e+01 -5.92790436e+01 -6.60279529e+01 1 1.27171181e+01 4.59790106e+01 -4.58410939e+01 | 1.27171181e+01 4.59790106e+01 -4.58410939e+01 2 3.83151145e+01 -5.96234665e+01 5.78275702e+01 | 3.83151145e+01 -5.96234665e+01 5.78275702e+01 3 -3.52885053e+01 7.29234995e+01 5.40414766e+01 | -3.52885053e+01 7.29234995e+01 5.40414766e+01 4 -1.57437273e+01 -5.92790436e+01 -6.60279529e+01 | -1.57437273e+01 -5.92790436e+01 -6.60279529e+01 5 1.27171181e+01 4.59790106e+01 -4.58410939e+01 | 1.27171181e+01 4.59790106e+01 -4.58410939e+01 6 3.83151145e+01 -5.96234665e+01 5.78275702e+01 | 3.83151145e+01 -5.96234665e+01 5.78275702e+01 7 -3.52885053e+01 7.29234995e+01 5.40414766e+01 | -3.52885053e+01 7.29234995e+01 5.40414766e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTT (Configuration in file "config-Cd-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)) = 618.5543901193719 2^p V(r_1,...,r_N) = 618.5543901193703 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 -7.66502342e+01 -2.77711221e+01 4.13966664e+01 | -7.66502342e+01 -2.77711221e+01 4.13966664e+01 1 7.32920540e+01 1.96844183e+01 -8.28201121e+00 | 7.32920540e+01 1.96844183e+01 -8.28201121e+00 2 9.71256133e+01 -4.79571759e+01 -1.67812452e+01 | 9.71256133e+01 -4.79571759e+01 -1.67812452e+01 3 -9.37674332e+01 5.60438797e+01 -1.63334099e+01 | -9.37674332e+01 5.60438797e+01 -1.63334099e+01 4 -7.66502342e+01 -2.77711221e+01 4.13966664e+01 | -7.66502342e+01 -2.77711221e+01 4.13966664e+01 5 7.32920540e+01 1.96844183e+01 -8.28201121e+00 | 7.32920540e+01 1.96844183e+01 -8.28201121e+00 6 9.71256133e+01 -4.79571759e+01 -1.67812452e+01 | 9.71256133e+01 -4.79571759e+01 -1.67812452e+01 7 -9.37674332e+01 5.60438797e+01 -1.63334099e+01 | -9.37674332e+01 5.60438797e+01 -1.63334099e+01 8 -7.66502342e+01 -2.77711221e+01 4.13966664e+01 | -7.66502342e+01 -2.77711221e+01 4.13966664e+01 9 7.32920540e+01 1.96844183e+01 -8.28201121e+00 | 7.32920540e+01 1.96844183e+01 -8.28201121e+00 10 9.71256133e+01 -4.79571759e+01 -1.67812452e+01 | 9.71256133e+01 -4.79571759e+01 -1.67812452e+01 11 -9.37674332e+01 5.60438797e+01 -1.63334099e+01 | -9.37674332e+01 5.60438797e+01 -1.63334099e+01 12 -7.66502342e+01 -2.77711221e+01 4.13966664e+01 | -7.66502342e+01 -2.77711221e+01 4.13966664e+01 13 7.32920540e+01 1.96844183e+01 -8.28201121e+00 | 7.32920540e+01 1.96844183e+01 -8.28201121e+00 14 9.71256133e+01 -4.79571759e+01 -1.67812452e+01 | 9.71256133e+01 -4.79571759e+01 -1.67812452e+01 15 -9.37674332e+01 5.60438797e+01 -1.63334099e+01 | -9.37674332e+01 5.60438797e+01 -1.63334099e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTF (Configuration in file "config-Cd-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)) = 195.17292421984052 2^p V(r_1,...,r_N) = 195.17292421984047 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 -6.85911178e+01 1.94818832e+00 -6.31715966e+01 | -6.85911178e+01 1.94818832e+00 -6.31715966e+01 1 4.92239690e+01 6.84117975e+00 -5.39249206e+01 | 4.92239690e+01 6.84117975e+00 -5.39249206e+01 2 7.06427555e+01 6.97945547e+00 6.31947198e+01 | 7.06427555e+01 6.97945547e+00 6.31947198e+01 3 -5.12756068e+01 -1.57688235e+01 5.39017974e+01 | -5.12756068e+01 -1.57688235e+01 5.39017974e+01 4 -6.85911178e+01 1.94818832e+00 -6.31715966e+01 | -6.85911178e+01 1.94818832e+00 -6.31715966e+01 5 4.92239690e+01 6.84117975e+00 -5.39249206e+01 | 4.92239690e+01 6.84117975e+00 -5.39249206e+01 6 7.06427555e+01 6.97945547e+00 6.31947198e+01 | 7.06427555e+01 6.97945547e+00 6.31947198e+01 7 -5.12756068e+01 -1.57688235e+01 5.39017974e+01 | -5.12756068e+01 -1.57688235e+01 5.39017974e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FFT (Configuration in file "config-Cd-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)) = 247.59000018813327 2^p V(r_1,...,r_N) = 247.5900001881335 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 -7.17599570e+01 -6.58820778e+01 3.31755300e+01 | -7.17599570e+01 -6.58820778e+01 3.31755300e+01 1 6.98512039e+01 6.27762849e+01 -2.64463169e+01 | 6.98512039e+01 6.27762849e+01 -2.64463169e+01 2 9.20581478e+01 -6.98292226e+01 -1.76906277e+01 | 9.20581478e+01 -6.98292226e+01 -1.76906277e+01 3 -9.01493946e+01 7.29350155e+01 1.09614146e+01 | -9.01493946e+01 7.29350155e+01 1.09614146e+01 4 -7.17599570e+01 -6.58820778e+01 3.31755300e+01 | -7.17599570e+01 -6.58820778e+01 3.31755300e+01 5 6.98512039e+01 6.27762849e+01 -2.64463169e+01 | 6.98512039e+01 6.27762849e+01 -2.64463169e+01 6 9.20581478e+01 -6.98292226e+01 -1.76906277e+01 | 9.20581478e+01 -6.98292226e+01 -1.76906277e+01 7 -9.01493946e+01 7.29350155e+01 1.09614146e+01 | -9.01493946e+01 7.29350155e+01 1.09614146e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TTT (Configuration in file "config-Hg-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)) = 2602.7576617111404 2^p V(r_1,...,r_N) = 2602.757661711151 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 -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 | -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 1 3.36972848e+01 1.25768612e+01 -5.78789501e+01 | 3.36972848e+01 1.25768612e+01 -5.78789501e+01 2 2.89864358e+01 -1.43971804e+01 4.86251813e+01 | 2.89864358e+01 -1.43971804e+01 4.86251813e+01 3 -3.46106952e+01 5.93426333e+01 8.16531038e+01 | -3.46106952e+01 5.93426333e+01 8.16531038e+01 4 -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 | -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 5 3.36972848e+01 1.25768612e+01 -5.78789501e+01 | 3.36972848e+01 1.25768612e+01 -5.78789501e+01 6 2.89864358e+01 -1.43971804e+01 4.86251813e+01 | 2.89864358e+01 -1.43971804e+01 4.86251813e+01 7 -3.46106952e+01 5.93426333e+01 8.16531038e+01 | -3.46106952e+01 5.93426333e+01 8.16531038e+01 8 -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 | -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 9 3.36972848e+01 1.25768612e+01 -5.78789501e+01 | 3.36972848e+01 1.25768612e+01 -5.78789501e+01 10 2.89864358e+01 -1.43971804e+01 4.86251813e+01 | 2.89864358e+01 -1.43971804e+01 4.86251813e+01 11 -3.46106952e+01 5.93426333e+01 8.16531038e+01 | -3.46106952e+01 5.93426333e+01 8.16531038e+01 12 -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 | -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 13 3.36972848e+01 1.25768612e+01 -5.78789501e+01 | 3.36972848e+01 1.25768612e+01 -5.78789501e+01 14 2.89864358e+01 -1.43971804e+01 4.86251813e+01 | 2.89864358e+01 -1.43971804e+01 4.86251813e+01 15 -3.46106952e+01 5.93426333e+01 8.16531038e+01 | -3.46106952e+01 5.93426333e+01 8.16531038e+01 16 -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 | -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 17 3.36972848e+01 1.25768612e+01 -5.78789501e+01 | 3.36972848e+01 1.25768612e+01 -5.78789501e+01 18 2.89864358e+01 -1.43971804e+01 4.86251813e+01 | 2.89864358e+01 -1.43971804e+01 4.86251813e+01 19 -3.46106952e+01 5.93426333e+01 8.16531038e+01 | -3.46106952e+01 5.93426333e+01 8.16531038e+01 20 -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 | -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 21 3.36972848e+01 1.25768612e+01 -5.78789501e+01 | 3.36972848e+01 1.25768612e+01 -5.78789501e+01 22 2.89864358e+01 -1.43971804e+01 4.86251813e+01 | 2.89864358e+01 -1.43971804e+01 4.86251813e+01 23 -3.46106952e+01 5.93426333e+01 8.16531038e+01 | -3.46106952e+01 5.93426333e+01 8.16531038e+01 24 -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 | -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 25 3.36972848e+01 1.25768612e+01 -5.78789501e+01 | 3.36972848e+01 1.25768612e+01 -5.78789501e+01 26 2.89864358e+01 -1.43971804e+01 4.86251813e+01 | 2.89864358e+01 -1.43971804e+01 4.86251813e+01 27 -3.46106952e+01 5.93426333e+01 8.16531038e+01 | -3.46106952e+01 5.93426333e+01 8.16531038e+01 28 -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 | -2.80730255e+01 -5.75223141e+01 -7.23993350e+01 29 3.36972848e+01 1.25768612e+01 -5.78789501e+01 | 3.36972848e+01 1.25768612e+01 -5.78789501e+01 30 2.89864358e+01 -1.43971804e+01 4.86251813e+01 | 2.89864358e+01 -1.43971804e+01 4.86251813e+01 31 -3.46106952e+01 5.93426333e+01 8.16531038e+01 | -3.46106952e+01 5.93426333e+01 8.16531038e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TTF (Configuration in file "config-Hg-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)) = 997.7032477027842 2^p V(r_1,...,r_N) = 997.7032477027825 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 -5.03425026e+01 1.11359075e+02 -1.81563551e+02 | -5.03425026e+01 1.11359075e+02 -1.81563551e+02 1 4.74891517e+01 -4.05848886e+01 -1.10971951e+02 | 4.74891517e+01 -4.05848886e+01 -1.10971951e+02 2 6.12750710e+01 4.87441603e+01 1.21520150e+02 | 6.12750710e+01 4.87441603e+01 1.21520150e+02 3 -5.84217202e+01 -1.19518347e+02 1.71015352e+02 | -5.84217202e+01 -1.19518347e+02 1.71015352e+02 4 -5.03425026e+01 1.11359075e+02 -1.81563551e+02 | -5.03425026e+01 1.11359075e+02 -1.81563551e+02 5 4.74891517e+01 -4.05848886e+01 -1.10971951e+02 | 4.74891517e+01 -4.05848886e+01 -1.10971951e+02 6 6.12750710e+01 4.87441603e+01 1.21520150e+02 | 6.12750710e+01 4.87441603e+01 1.21520150e+02 7 -5.84217202e+01 -1.19518347e+02 1.71015352e+02 | -5.84217202e+01 -1.19518347e+02 1.71015352e+02 8 -5.03425026e+01 1.11359075e+02 -1.81563551e+02 | -5.03425026e+01 1.11359075e+02 -1.81563551e+02 9 4.74891517e+01 -4.05848886e+01 -1.10971951e+02 | 4.74891517e+01 -4.05848886e+01 -1.10971951e+02 10 6.12750710e+01 4.87441603e+01 1.21520150e+02 | 6.12750710e+01 4.87441603e+01 1.21520150e+02 11 -5.84217202e+01 -1.19518347e+02 1.71015352e+02 | -5.84217202e+01 -1.19518347e+02 1.71015352e+02 12 -5.03425026e+01 1.11359075e+02 -1.81563551e+02 | -5.03425026e+01 1.11359075e+02 -1.81563551e+02 13 4.74891517e+01 -4.05848886e+01 -1.10971951e+02 | 4.74891517e+01 -4.05848886e+01 -1.10971951e+02 14 6.12750710e+01 4.87441603e+01 1.21520150e+02 | 6.12750710e+01 4.87441603e+01 1.21520150e+02 15 -5.84217202e+01 -1.19518347e+02 1.71015352e+02 | -5.84217202e+01 -1.19518347e+02 1.71015352e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TFT (Configuration in file "config-Hg-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)) = 893.0928535555033 2^p V(r_1,...,r_N) = 893.092853555503 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 -2.56038300e+01 -1.08395713e+02 -2.15713891e+01 | -2.56038300e+01 -1.08395713e+02 -2.15713891e+01 1 6.64877053e+00 1.45141183e+02 -7.72013078e+01 | 6.64877053e+00 1.45141183e+02 -7.72013078e+01 2 7.36026262e-01 -1.43054563e+02 6.69402327e+01 | 7.36026262e-01 -1.43054563e+02 6.69402327e+01 3 1.82190332e+01 1.06309093e+02 3.18324642e+01 | 1.82190332e+01 1.06309093e+02 3.18324642e+01 4 -2.56038300e+01 -1.08395713e+02 -2.15713891e+01 | -2.56038300e+01 -1.08395713e+02 -2.15713891e+01 5 6.64877053e+00 1.45141183e+02 -7.72013078e+01 | 6.64877053e+00 1.45141183e+02 -7.72013078e+01 6 7.36026262e-01 -1.43054563e+02 6.69402327e+01 | 7.36026262e-01 -1.43054563e+02 6.69402327e+01 7 1.82190332e+01 1.06309093e+02 3.18324642e+01 | 1.82190332e+01 1.06309093e+02 3.18324642e+01 8 -2.56038300e+01 -1.08395713e+02 -2.15713891e+01 | -2.56038300e+01 -1.08395713e+02 -2.15713891e+01 9 6.64877053e+00 1.45141183e+02 -7.72013078e+01 | 6.64877053e+00 1.45141183e+02 -7.72013078e+01 10 7.36026262e-01 -1.43054563e+02 6.69402327e+01 | 7.36026262e-01 -1.43054563e+02 6.69402327e+01 11 1.82190332e+01 1.06309093e+02 3.18324642e+01 | 1.82190332e+01 1.06309093e+02 3.18324642e+01 12 -2.56038300e+01 -1.08395713e+02 -2.15713891e+01 | -2.56038300e+01 -1.08395713e+02 -2.15713891e+01 13 6.64877053e+00 1.45141183e+02 -7.72013078e+01 | 6.64877053e+00 1.45141183e+02 -7.72013078e+01 14 7.36026262e-01 -1.43054563e+02 6.69402327e+01 | 7.36026262e-01 -1.43054563e+02 6.69402327e+01 15 1.82190332e+01 1.06309093e+02 3.18324642e+01 | 1.82190332e+01 1.06309093e+02 3.18324642e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TFF (Configuration in file "config-Hg-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)) = 264.40394060408414 2^p V(r_1,...,r_N) = 264.403940604084 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 2.06952365e+01 -7.93468794e+01 -7.01096993e+01 | 2.06952365e+01 -7.93468794e+01 -7.01096993e+01 1 -3.48391293e+01 7.42586213e+01 -7.27513507e+01 | -3.48391293e+01 7.42586213e+01 -7.27513507e+01 2 -4.72867041e+01 -9.04152570e+01 6.30729201e+01 | -4.72867041e+01 -9.04152570e+01 6.30729201e+01 3 6.14305969e+01 9.55035150e+01 7.97881299e+01 | 6.14305969e+01 9.55035150e+01 7.97881299e+01 4 2.06952365e+01 -7.93468794e+01 -7.01096993e+01 | 2.06952365e+01 -7.93468794e+01 -7.01096993e+01 5 -3.48391293e+01 7.42586213e+01 -7.27513507e+01 | -3.48391293e+01 7.42586213e+01 -7.27513507e+01 6 -4.72867041e+01 -9.04152570e+01 6.30729201e+01 | -4.72867041e+01 -9.04152570e+01 6.30729201e+01 7 6.14305969e+01 9.55035150e+01 7.97881299e+01 | 6.14305969e+01 9.55035150e+01 7.97881299e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FTT (Configuration in file "config-Hg-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)) = 953.7478458390107 2^p V(r_1,...,r_N) = 953.7478458390055 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 -1.06866468e+02 4.47772517e+01 8.47601196e+01 | -1.06866468e+02 4.47772517e+01 8.47601196e+01 1 1.18785651e+02 -3.93440392e+01 4.69136216e+01 | 1.18785651e+02 -3.93440392e+01 4.69136216e+01 2 1.59068260e+02 1.04151807e+02 -8.98671418e+01 | 1.59068260e+02 1.04151807e+02 -8.98671418e+01 3 -1.70987443e+02 -1.09585019e+02 -4.18065993e+01 | -1.70987443e+02 -1.09585019e+02 -4.18065993e+01 4 -1.06866468e+02 4.47772517e+01 8.47601196e+01 | -1.06866468e+02 4.47772517e+01 8.47601196e+01 5 1.18785651e+02 -3.93440392e+01 4.69136216e+01 | 1.18785651e+02 -3.93440392e+01 4.69136216e+01 6 1.59068260e+02 1.04151807e+02 -8.98671418e+01 | 1.59068260e+02 1.04151807e+02 -8.98671418e+01 7 -1.70987443e+02 -1.09585019e+02 -4.18065993e+01 | -1.70987443e+02 -1.09585019e+02 -4.18065993e+01 8 -1.06866468e+02 4.47772517e+01 8.47601196e+01 | -1.06866468e+02 4.47772517e+01 8.47601196e+01 9 1.18785651e+02 -3.93440392e+01 4.69136216e+01 | 1.18785651e+02 -3.93440392e+01 4.69136216e+01 10 1.59068260e+02 1.04151807e+02 -8.98671418e+01 | 1.59068260e+02 1.04151807e+02 -8.98671418e+01 11 -1.70987443e+02 -1.09585019e+02 -4.18065993e+01 | -1.70987443e+02 -1.09585019e+02 -4.18065993e+01 12 -1.06866468e+02 4.47772517e+01 8.47601196e+01 | -1.06866468e+02 4.47772517e+01 8.47601196e+01 13 1.18785651e+02 -3.93440392e+01 4.69136216e+01 | 1.18785651e+02 -3.93440392e+01 4.69136216e+01 14 1.59068260e+02 1.04151807e+02 -8.98671418e+01 | 1.59068260e+02 1.04151807e+02 -8.98671418e+01 15 -1.70987443e+02 -1.09585019e+02 -4.18065993e+01 | -1.70987443e+02 -1.09585019e+02 -4.18065993e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FTF (Configuration in file "config-Hg-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)) = 247.40514720297097 2^p V(r_1,...,r_N) = 247.40514720297097 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 -6.53260314e+01 -5.10569242e+00 -5.79009676e+01 | -6.53260314e+01 -5.10569242e+00 -5.79009676e+01 1 7.40342410e+01 -1.34951643e+01 -8.87431847e+01 | 7.40342410e+01 -1.34951643e+01 -8.87431847e+01 2 7.68937299e+01 3.62565712e+01 6.83357196e+01 | 7.68937299e+01 3.62565712e+01 6.83357196e+01 3 -8.56019396e+01 -1.76557145e+01 7.83084327e+01 | -8.56019396e+01 -1.76557145e+01 7.83084327e+01 4 -6.53260314e+01 -5.10569242e+00 -5.79009676e+01 | -6.53260314e+01 -5.10569242e+00 -5.79009676e+01 5 7.40342410e+01 -1.34951643e+01 -8.87431847e+01 | 7.40342410e+01 -1.34951643e+01 -8.87431847e+01 6 7.68937299e+01 3.62565712e+01 6.83357196e+01 | 7.68937299e+01 3.62565712e+01 6.83357196e+01 7 -8.56019396e+01 -1.76557145e+01 7.83084327e+01 | -8.56019396e+01 -1.76557145e+01 7.83084327e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FFT (Configuration in file "config-Hg-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)) = 368.38260021331615 2^p V(r_1,...,r_N) = 368.3826002133164 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 -1.00231328e+02 -1.15845318e+02 -6.17460393e+01 | -1.00231328e+02 -1.15845318e+02 -6.17460393e+01 1 1.34680829e+02 1.31794341e+02 -7.96291378e+01 | 1.34680829e+02 1.31794341e+02 -7.96291378e+01 2 1.04606168e+02 -1.01966294e+02 5.21560090e+01 | 1.04606168e+02 -1.01966294e+02 5.21560090e+01 3 -1.39055669e+02 8.60172712e+01 8.92191681e+01 | -1.39055669e+02 8.60172712e+01 8.92191681e+01 4 -1.00231328e+02 -1.15845318e+02 -6.17460393e+01 | -1.00231328e+02 -1.15845318e+02 -6.17460393e+01 5 1.34680829e+02 1.31794341e+02 -7.96291378e+01 | 1.34680829e+02 1.31794341e+02 -7.96291378e+01 6 1.04606168e+02 -1.01966294e+02 5.21560090e+01 | 1.04606168e+02 -1.01966294e+02 5.21560090e+01 7 -1.39055669e+02 8.60172712e+01 8.92191681e+01 | -1.39055669e+02 8.60172712e+01 8.92191681e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TTT (Configuration in file "config-S-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)) = 6265.534347004576 2^p V(r_1,...,r_N) = 6265.5343470045445 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 -4.27649768e+01 1.65872501e+02 -1.52831322e+02 | -4.27649768e+01 1.65872501e+02 -1.52831322e+02 1 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 | 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 2 8.72126514e+01 1.09315071e+01 6.48165403e+01 | 8.72126514e+01 1.09315071e+01 6.48165403e+01 3 -7.22358446e+01 -1.28895286e+02 1.82128989e+02 | -7.22358446e+01 -1.28895286e+02 1.82128989e+02 4 -4.27649768e+01 1.65872501e+02 -1.52831322e+02 | -4.27649768e+01 1.65872501e+02 -1.52831322e+02 5 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 | 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 6 8.72126514e+01 1.09315071e+01 6.48165403e+01 | 8.72126514e+01 1.09315071e+01 6.48165403e+01 7 -7.22358446e+01 -1.28895286e+02 1.82128989e+02 | -7.22358446e+01 -1.28895286e+02 1.82128989e+02 8 -4.27649768e+01 1.65872501e+02 -1.52831322e+02 | -4.27649768e+01 1.65872501e+02 -1.52831322e+02 9 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 | 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 10 8.72126514e+01 1.09315071e+01 6.48165403e+01 | 8.72126514e+01 1.09315071e+01 6.48165403e+01 11 -7.22358446e+01 -1.28895286e+02 1.82128989e+02 | -7.22358446e+01 -1.28895286e+02 1.82128989e+02 12 -4.27649768e+01 1.65872501e+02 -1.52831322e+02 | -4.27649768e+01 1.65872501e+02 -1.52831322e+02 13 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 | 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 14 8.72126514e+01 1.09315071e+01 6.48165403e+01 | 8.72126514e+01 1.09315071e+01 6.48165403e+01 15 -7.22358446e+01 -1.28895286e+02 1.82128989e+02 | -7.22358446e+01 -1.28895286e+02 1.82128989e+02 16 -4.27649768e+01 1.65872501e+02 -1.52831322e+02 | -4.27649768e+01 1.65872501e+02 -1.52831322e+02 17 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 | 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 18 8.72126514e+01 1.09315071e+01 6.48165403e+01 | 8.72126514e+01 1.09315071e+01 6.48165403e+01 19 -7.22358446e+01 -1.28895286e+02 1.82128989e+02 | -7.22358446e+01 -1.28895286e+02 1.82128989e+02 20 -4.27649768e+01 1.65872501e+02 -1.52831322e+02 | -4.27649768e+01 1.65872501e+02 -1.52831322e+02 21 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 | 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 22 8.72126514e+01 1.09315071e+01 6.48165403e+01 | 8.72126514e+01 1.09315071e+01 6.48165403e+01 23 -7.22358446e+01 -1.28895286e+02 1.82128989e+02 | -7.22358446e+01 -1.28895286e+02 1.82128989e+02 24 -4.27649768e+01 1.65872501e+02 -1.52831322e+02 | -4.27649768e+01 1.65872501e+02 -1.52831322e+02 25 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 | 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 26 8.72126514e+01 1.09315071e+01 6.48165403e+01 | 8.72126514e+01 1.09315071e+01 6.48165403e+01 27 -7.22358446e+01 -1.28895286e+02 1.82128989e+02 | -7.22358446e+01 -1.28895286e+02 1.82128989e+02 28 -4.27649768e+01 1.65872501e+02 -1.52831322e+02 | -4.27649768e+01 1.65872501e+02 -1.52831322e+02 29 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 | 2.77881700e+01 -4.79087226e+01 -9.41142070e+01 30 8.72126514e+01 1.09315071e+01 6.48165403e+01 | 8.72126514e+01 1.09315071e+01 6.48165403e+01 31 -7.22358446e+01 -1.28895286e+02 1.82128989e+02 | -7.22358446e+01 -1.28895286e+02 1.82128989e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TTF (Configuration in file "config-S-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)) = 1886.3911930367672 2^p V(r_1,...,r_N) = 1886.391193036763 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 1.92161788e+01 2.82407429e+01 -2.17943040e+02 | 1.92161788e+01 2.82407429e+01 -2.17943040e+02 1 -4.58926704e+01 4.67353118e+01 -1.93399881e+02 | -4.58926704e+01 4.67353118e+01 -1.93399881e+02 2 6.75688961e+01 -4.50129347e+00 1.87680848e+02 | 6.75688961e+01 -4.50129347e+00 1.87680848e+02 3 -4.08924046e+01 -7.04747612e+01 2.23662074e+02 | -4.08924046e+01 -7.04747612e+01 2.23662074e+02 4 1.92161788e+01 2.82407429e+01 -2.17943040e+02 | 1.92161788e+01 2.82407429e+01 -2.17943040e+02 5 -4.58926704e+01 4.67353118e+01 -1.93399881e+02 | -4.58926704e+01 4.67353118e+01 -1.93399881e+02 6 6.75688961e+01 -4.50129347e+00 1.87680848e+02 | 6.75688961e+01 -4.50129347e+00 1.87680848e+02 7 -4.08924046e+01 -7.04747612e+01 2.23662074e+02 | -4.08924046e+01 -7.04747612e+01 2.23662074e+02 8 1.92161788e+01 2.82407429e+01 -2.17943040e+02 | 1.92161788e+01 2.82407429e+01 -2.17943040e+02 9 -4.58926704e+01 4.67353118e+01 -1.93399881e+02 | -4.58926704e+01 4.67353118e+01 -1.93399881e+02 10 6.75688961e+01 -4.50129347e+00 1.87680848e+02 | 6.75688961e+01 -4.50129347e+00 1.87680848e+02 11 -4.08924046e+01 -7.04747612e+01 2.23662074e+02 | -4.08924046e+01 -7.04747612e+01 2.23662074e+02 12 1.92161788e+01 2.82407429e+01 -2.17943040e+02 | 1.92161788e+01 2.82407429e+01 -2.17943040e+02 13 -4.58926704e+01 4.67353118e+01 -1.93399881e+02 | -4.58926704e+01 4.67353118e+01 -1.93399881e+02 14 6.75688961e+01 -4.50129347e+00 1.87680848e+02 | 6.75688961e+01 -4.50129347e+00 1.87680848e+02 15 -4.08924046e+01 -7.04747612e+01 2.23662074e+02 | -4.08924046e+01 -7.04747612e+01 2.23662074e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TFT (Configuration in file "config-S-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)) = 1569.2754820401317 2^p V(r_1,...,r_N) = 1569.2754820401287 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 4.31099329e+01 -1.61020362e+02 -6.98767786e+01 | 4.31099329e+01 -1.61020362e+02 -6.98767786e+01 1 5.73576022e+01 1.79063712e+02 -4.05195379e+01 | 5.73576022e+01 1.79063712e+02 -4.05195379e+01 2 -5.71662392e+01 -1.74309721e+02 7.48131753e+01 | -5.71662392e+01 -1.74309721e+02 7.48131753e+01 3 -4.33012959e+01 1.56266371e+02 3.55831412e+01 | -4.33012959e+01 1.56266371e+02 3.55831412e+01 4 4.31099329e+01 -1.61020362e+02 -6.98767786e+01 | 4.31099329e+01 -1.61020362e+02 -6.98767786e+01 5 5.73576022e+01 1.79063712e+02 -4.05195379e+01 | 5.73576022e+01 1.79063712e+02 -4.05195379e+01 6 -5.71662392e+01 -1.74309721e+02 7.48131753e+01 | -5.71662392e+01 -1.74309721e+02 7.48131753e+01 7 -4.33012959e+01 1.56266371e+02 3.55831412e+01 | -4.33012959e+01 1.56266371e+02 3.55831412e+01 8 4.31099329e+01 -1.61020362e+02 -6.98767786e+01 | 4.31099329e+01 -1.61020362e+02 -6.98767786e+01 9 5.73576022e+01 1.79063712e+02 -4.05195379e+01 | 5.73576022e+01 1.79063712e+02 -4.05195379e+01 10 -5.71662392e+01 -1.74309721e+02 7.48131753e+01 | -5.71662392e+01 -1.74309721e+02 7.48131753e+01 11 -4.33012959e+01 1.56266371e+02 3.55831412e+01 | -4.33012959e+01 1.56266371e+02 3.55831412e+01 12 4.31099329e+01 -1.61020362e+02 -6.98767786e+01 | 4.31099329e+01 -1.61020362e+02 -6.98767786e+01 13 5.73576022e+01 1.79063712e+02 -4.05195379e+01 | 5.73576022e+01 1.79063712e+02 -4.05195379e+01 14 -5.71662392e+01 -1.74309721e+02 7.48131753e+01 | -5.71662392e+01 -1.74309721e+02 7.48131753e+01 15 -4.33012959e+01 1.56266371e+02 3.55831412e+01 | -4.33012959e+01 1.56266371e+02 3.55831412e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TFF (Configuration in file "config-S-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)) = 287.9072984073878 2^p V(r_1,...,r_N) = 287.9072984073878 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 -1.16896294e+01 -6.30894344e+01 -8.86463133e+01 | -1.16896294e+01 -6.30894344e+01 -8.86463133e+01 1 5.26940467e+00 8.55860632e+01 -6.75135805e+01 | 5.26940467e+00 8.55860632e+01 -6.75135805e+01 2 2.45023580e+01 -9.43743365e+01 7.04587131e+01 | 2.45023580e+01 -9.43743365e+01 7.04587131e+01 3 -1.80821333e+01 7.18777077e+01 8.57011807e+01 | -1.80821333e+01 7.18777077e+01 8.57011807e+01 4 -1.16896294e+01 -6.30894344e+01 -8.86463133e+01 | -1.16896294e+01 -6.30894344e+01 -8.86463133e+01 5 5.26940467e+00 8.55860632e+01 -6.75135805e+01 | 5.26940467e+00 8.55860632e+01 -6.75135805e+01 6 2.45023580e+01 -9.43743365e+01 7.04587131e+01 | 2.45023580e+01 -9.43743365e+01 7.04587131e+01 7 -1.80821333e+01 7.18777077e+01 8.57011807e+01 | -1.80821333e+01 7.18777077e+01 8.57011807e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FTT (Configuration in file "config-S-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)) = 1728.3649126492517 2^p V(r_1,...,r_N) = 1728.3649126492576 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 -2.16605778e+02 -6.71992057e+01 -2.89526956e+01 | -2.16605778e+02 -6.71992057e+01 -2.89526956e+01 1 2.01655113e+02 2.34025823e+01 2.40176063e+01 | 2.01655113e+02 2.34025823e+01 2.40176063e+01 2 2.04046315e+02 1.98867914e+01 5.02393258e+01 | 2.04046315e+02 1.98867914e+01 5.02393258e+01 3 -1.89095651e+02 2.39098321e+01 -4.53042365e+01 | -1.89095651e+02 2.39098321e+01 -4.53042365e+01 4 -2.16605778e+02 -6.71992057e+01 -2.89526956e+01 | -2.16605778e+02 -6.71992057e+01 -2.89526956e+01 5 2.01655113e+02 2.34025823e+01 2.40176063e+01 | 2.01655113e+02 2.34025823e+01 2.40176063e+01 6 2.04046315e+02 1.98867914e+01 5.02393258e+01 | 2.04046315e+02 1.98867914e+01 5.02393258e+01 7 -1.89095651e+02 2.39098321e+01 -4.53042365e+01 | -1.89095651e+02 2.39098321e+01 -4.53042365e+01 8 -2.16605778e+02 -6.71992057e+01 -2.89526956e+01 | -2.16605778e+02 -6.71992057e+01 -2.89526956e+01 9 2.01655113e+02 2.34025823e+01 2.40176063e+01 | 2.01655113e+02 2.34025823e+01 2.40176063e+01 10 2.04046315e+02 1.98867914e+01 5.02393258e+01 | 2.04046315e+02 1.98867914e+01 5.02393258e+01 11 -1.89095651e+02 2.39098321e+01 -4.53042365e+01 | -1.89095651e+02 2.39098321e+01 -4.53042365e+01 12 -2.16605778e+02 -6.71992057e+01 -2.89526956e+01 | -2.16605778e+02 -6.71992057e+01 -2.89526956e+01 13 2.01655113e+02 2.34025823e+01 2.40176063e+01 | 2.01655113e+02 2.34025823e+01 2.40176063e+01 14 2.04046315e+02 1.98867914e+01 5.02393258e+01 | 2.04046315e+02 1.98867914e+01 5.02393258e+01 15 -1.89095651e+02 2.39098321e+01 -4.53042365e+01 | -1.89095651e+02 2.39098321e+01 -4.53042365e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FTF (Configuration in file "config-S-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)) = 376.68177603891786 2^p V(r_1,...,r_N) = 376.68177603891843 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 -1.23179386e+02 -1.91213177e+01 -8.58635215e+01 | -1.23179386e+02 -1.91213177e+01 -8.58635215e+01 1 1.12183767e+02 3.91159277e+01 -1.00287135e+02 | 1.12183767e+02 3.91159277e+01 -1.00287135e+02 2 9.73508508e+01 4.37917819e+00 7.79614267e+01 | 9.73508508e+01 4.37917819e+00 7.79614267e+01 3 -8.63552312e+01 -2.43737882e+01 1.08189230e+02 | -8.63552312e+01 -2.43737882e+01 1.08189230e+02 4 -1.23179386e+02 -1.91213177e+01 -8.58635215e+01 | -1.23179386e+02 -1.91213177e+01 -8.58635215e+01 5 1.12183767e+02 3.91159277e+01 -1.00287135e+02 | 1.12183767e+02 3.91159277e+01 -1.00287135e+02 6 9.73508508e+01 4.37917819e+00 7.79614267e+01 | 9.73508508e+01 4.37917819e+00 7.79614267e+01 7 -8.63552312e+01 -2.43737882e+01 1.08189230e+02 | -8.63552312e+01 -2.43737882e+01 1.08189230e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FFT (Configuration in file "config-S-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)) = 447.4888051012606 2^p V(r_1,...,r_N) = 447.48880510126077 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 -1.14507441e+02 -9.66439919e+01 -1.89782346e+01 | -1.14507441e+02 -9.66439919e+01 -1.89782346e+01 1 1.29414673e+02 1.29348108e+02 -6.93914253e+01 | 1.29414673e+02 1.29348108e+02 -6.93914253e+01 2 1.08378470e+02 -1.62483500e+02 5.93515939e+01 | 1.08378470e+02 -1.62483500e+02 5.93515939e+01 3 -1.23285702e+02 1.29779384e+02 2.90180659e+01 | -1.23285702e+02 1.29779384e+02 2.90180659e+01 4 -1.14507441e+02 -9.66439919e+01 -1.89782346e+01 | -1.14507441e+02 -9.66439919e+01 -1.89782346e+01 5 1.29414673e+02 1.29348108e+02 -6.93914253e+01 | 1.29414673e+02 1.29348108e+02 -6.93914253e+01 6 1.08378470e+02 -1.62483500e+02 5.93515939e+01 | 1.08378470e+02 -1.62483500e+02 5.93515939e+01 7 -1.23285702e+02 1.29779384e+02 2.90180659e+01 | -1.23285702e+02 1.29779384e+02 2.90180659e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TTT (Configuration in file "config-Se-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)) = 5824.247883201389 2^p V(r_1,...,r_N) = 5824.247883201424 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 -1.68339892e+01 1.05280512e+02 -4.67518405e+01 | -1.68339892e+01 1.05280512e+02 -4.67518405e+01 1 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 | 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 2 -3.38587952e+01 -5.60590355e+01 2.35955321e+01 | -3.38587952e+01 -5.60590355e+01 2.35955321e+01 3 -1.82482572e+01 1.16827964e+01 9.78016067e+01 | -1.82482572e+01 1.16827964e+01 9.78016067e+01 4 -1.68339892e+01 1.05280512e+02 -4.67518405e+01 | -1.68339892e+01 1.05280512e+02 -4.67518405e+01 5 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 | 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 6 -3.38587952e+01 -5.60590355e+01 2.35955321e+01 | -3.38587952e+01 -5.60590355e+01 2.35955321e+01 7 -1.82482572e+01 1.16827964e+01 9.78016067e+01 | -1.82482572e+01 1.16827964e+01 9.78016067e+01 8 -1.68339892e+01 1.05280512e+02 -4.67518405e+01 | -1.68339892e+01 1.05280512e+02 -4.67518405e+01 9 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 | 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 10 -3.38587952e+01 -5.60590355e+01 2.35955321e+01 | -3.38587952e+01 -5.60590355e+01 2.35955321e+01 11 -1.82482572e+01 1.16827964e+01 9.78016067e+01 | -1.82482572e+01 1.16827964e+01 9.78016067e+01 12 -1.68339892e+01 1.05280512e+02 -4.67518405e+01 | -1.68339892e+01 1.05280512e+02 -4.67518405e+01 13 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 | 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 14 -3.38587952e+01 -5.60590355e+01 2.35955321e+01 | -3.38587952e+01 -5.60590355e+01 2.35955321e+01 15 -1.82482572e+01 1.16827964e+01 9.78016067e+01 | -1.82482572e+01 1.16827964e+01 9.78016067e+01 16 -1.68339892e+01 1.05280512e+02 -4.67518405e+01 | -1.68339892e+01 1.05280512e+02 -4.67518405e+01 17 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 | 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 18 -3.38587952e+01 -5.60590355e+01 2.35955321e+01 | -3.38587952e+01 -5.60590355e+01 2.35955321e+01 19 -1.82482572e+01 1.16827964e+01 9.78016067e+01 | -1.82482572e+01 1.16827964e+01 9.78016067e+01 20 -1.68339892e+01 1.05280512e+02 -4.67518405e+01 | -1.68339892e+01 1.05280512e+02 -4.67518405e+01 21 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 | 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 22 -3.38587952e+01 -5.60590355e+01 2.35955321e+01 | -3.38587952e+01 -5.60590355e+01 2.35955321e+01 23 -1.82482572e+01 1.16827964e+01 9.78016067e+01 | -1.82482572e+01 1.16827964e+01 9.78016067e+01 24 -1.68339892e+01 1.05280512e+02 -4.67518405e+01 | -1.68339892e+01 1.05280512e+02 -4.67518405e+01 25 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 | 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 26 -3.38587952e+01 -5.60590355e+01 2.35955321e+01 | -3.38587952e+01 -5.60590355e+01 2.35955321e+01 27 -1.82482572e+01 1.16827964e+01 9.78016067e+01 | -1.82482572e+01 1.16827964e+01 9.78016067e+01 28 -1.68339892e+01 1.05280512e+02 -4.67518405e+01 | -1.68339892e+01 1.05280512e+02 -4.67518405e+01 29 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 | 6.89410417e+01 -6.09042725e+01 -7.46452983e+01 30 -3.38587952e+01 -5.60590355e+01 2.35955321e+01 | -3.38587952e+01 -5.60590355e+01 2.35955321e+01 31 -1.82482572e+01 1.16827964e+01 9.78016067e+01 | -1.82482572e+01 1.16827964e+01 9.78016067e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TTF (Configuration in file "config-Se-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)) = 1341.4489102572218 2^p V(r_1,...,r_N) = 1341.4489102572254 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 -2.58832864e+01 2.95808096e+01 -1.39884195e+02 | -2.58832864e+01 2.95808096e+01 -1.39884195e+02 1 -1.62252626e+01 -2.73919517e+01 -1.60991870e+02 | -1.62252626e+01 -2.73919517e+01 -1.60991870e+02 2 -1.51947987e+01 2.23567537e+01 1.49106912e+02 | -1.51947987e+01 2.23567537e+01 1.49106912e+02 3 5.73033477e+01 -2.45456115e+01 1.51769153e+02 | 5.73033477e+01 -2.45456115e+01 1.51769153e+02 4 -2.58832864e+01 2.95808096e+01 -1.39884195e+02 | -2.58832864e+01 2.95808096e+01 -1.39884195e+02 5 -1.62252626e+01 -2.73919517e+01 -1.60991870e+02 | -1.62252626e+01 -2.73919517e+01 -1.60991870e+02 6 -1.51947987e+01 2.23567537e+01 1.49106912e+02 | -1.51947987e+01 2.23567537e+01 1.49106912e+02 7 5.73033477e+01 -2.45456115e+01 1.51769153e+02 | 5.73033477e+01 -2.45456115e+01 1.51769153e+02 8 -2.58832864e+01 2.95808096e+01 -1.39884195e+02 | -2.58832864e+01 2.95808096e+01 -1.39884195e+02 9 -1.62252626e+01 -2.73919517e+01 -1.60991870e+02 | -1.62252626e+01 -2.73919517e+01 -1.60991870e+02 10 -1.51947987e+01 2.23567537e+01 1.49106912e+02 | -1.51947987e+01 2.23567537e+01 1.49106912e+02 11 5.73033477e+01 -2.45456115e+01 1.51769153e+02 | 5.73033477e+01 -2.45456115e+01 1.51769153e+02 12 -2.58832864e+01 2.95808096e+01 -1.39884195e+02 | -2.58832864e+01 2.95808096e+01 -1.39884195e+02 13 -1.62252626e+01 -2.73919517e+01 -1.60991870e+02 | -1.62252626e+01 -2.73919517e+01 -1.60991870e+02 14 -1.51947987e+01 2.23567537e+01 1.49106912e+02 | -1.51947987e+01 2.23567537e+01 1.49106912e+02 15 5.73033477e+01 -2.45456115e+01 1.51769153e+02 | 5.73033477e+01 -2.45456115e+01 1.51769153e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TFT (Configuration in file "config-Se-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)) = 1357.8233808200991 2^p V(r_1,...,r_N) = 1357.8233808201 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 5.92529499e+01 -1.51456364e+02 -4.48016636e+01 | 5.92529499e+01 -1.51456364e+02 -4.48016636e+01 1 -3.01288123e+01 1.52021195e+02 -2.46795860e+01 | -3.01288123e+01 1.52021195e+02 -2.46795860e+01 2 -4.68749894e+01 -1.44048857e+02 4.45838179e+01 | -4.68749894e+01 -1.44048857e+02 4.45838179e+01 3 1.77508518e+01 1.43484027e+02 2.48974316e+01 | 1.77508518e+01 1.43484027e+02 2.48974316e+01 4 5.92529499e+01 -1.51456364e+02 -4.48016636e+01 | 5.92529499e+01 -1.51456364e+02 -4.48016636e+01 5 -3.01288123e+01 1.52021195e+02 -2.46795860e+01 | -3.01288123e+01 1.52021195e+02 -2.46795860e+01 6 -4.68749894e+01 -1.44048857e+02 4.45838179e+01 | -4.68749894e+01 -1.44048857e+02 4.45838179e+01 7 1.77508518e+01 1.43484027e+02 2.48974316e+01 | 1.77508518e+01 1.43484027e+02 2.48974316e+01 8 5.92529499e+01 -1.51456364e+02 -4.48016636e+01 | 5.92529499e+01 -1.51456364e+02 -4.48016636e+01 9 -3.01288123e+01 1.52021195e+02 -2.46795860e+01 | -3.01288123e+01 1.52021195e+02 -2.46795860e+01 10 -4.68749894e+01 -1.44048857e+02 4.45838179e+01 | -4.68749894e+01 -1.44048857e+02 4.45838179e+01 11 1.77508518e+01 1.43484027e+02 2.48974316e+01 | 1.77508518e+01 1.43484027e+02 2.48974316e+01 12 5.92529499e+01 -1.51456364e+02 -4.48016636e+01 | 5.92529499e+01 -1.51456364e+02 -4.48016636e+01 13 -3.01288123e+01 1.52021195e+02 -2.46795860e+01 | -3.01288123e+01 1.52021195e+02 -2.46795860e+01 14 -4.68749894e+01 -1.44048857e+02 4.45838179e+01 | -4.68749894e+01 -1.44048857e+02 4.45838179e+01 15 1.77508518e+01 1.43484027e+02 2.48974316e+01 | 1.77508518e+01 1.43484027e+02 2.48974316e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TFF (Configuration in file "config-Se-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)) = 304.02301622084053 2^p V(r_1,...,r_N) = 304.02301622084013 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 -2.13427269e+00 -8.19859062e+01 -8.31570463e+01 | -2.13427269e+00 -8.19859062e+01 -8.31570463e+01 1 1.06408049e+01 8.35521773e+01 -8.79546604e+01 | 1.06408049e+01 8.35521773e+01 -8.79546604e+01 2 1.57757103e+01 -8.69761854e+01 8.71315300e+01 | 1.57757103e+01 -8.69761854e+01 8.71315300e+01 3 -2.42822426e+01 8.54099143e+01 8.39801767e+01 | -2.42822426e+01 8.54099143e+01 8.39801767e+01 4 -2.13427269e+00 -8.19859062e+01 -8.31570463e+01 | -2.13427269e+00 -8.19859062e+01 -8.31570463e+01 5 1.06408049e+01 8.35521773e+01 -8.79546604e+01 | 1.06408049e+01 8.35521773e+01 -8.79546604e+01 6 1.57757103e+01 -8.69761854e+01 8.71315300e+01 | 1.57757103e+01 -8.69761854e+01 8.71315300e+01 7 -2.42822426e+01 8.54099143e+01 8.39801767e+01 | -2.42822426e+01 8.54099143e+01 8.39801767e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FTT (Configuration in file "config-Se-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)) = 1817.9335210320128 2^p V(r_1,...,r_N) = 1817.9335210320187 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 -2.19980578e+02 -2.72090143e+01 -9.17929604e+01 | -2.19980578e+02 -2.72090143e+01 -9.17929604e+01 1 2.11224485e+02 5.06992546e+01 -8.40082336e+01 | 2.11224485e+02 5.06992546e+01 -8.40082336e+01 2 2.37058055e+02 -9.97873345e+01 1.44565758e+02 | 2.37058055e+02 -9.97873345e+01 1.44565758e+02 3 -2.28301962e+02 7.62970942e+01 3.12354364e+01 | -2.28301962e+02 7.62970942e+01 3.12354364e+01 4 -2.19980578e+02 -2.72090143e+01 -9.17929604e+01 | -2.19980578e+02 -2.72090143e+01 -9.17929604e+01 5 2.11224485e+02 5.06992546e+01 -8.40082336e+01 | 2.11224485e+02 5.06992546e+01 -8.40082336e+01 6 2.37058055e+02 -9.97873345e+01 1.44565758e+02 | 2.37058055e+02 -9.97873345e+01 1.44565758e+02 7 -2.28301962e+02 7.62970942e+01 3.12354364e+01 | -2.28301962e+02 7.62970942e+01 3.12354364e+01 8 -2.19980578e+02 -2.72090143e+01 -9.17929604e+01 | -2.19980578e+02 -2.72090143e+01 -9.17929604e+01 9 2.11224485e+02 5.06992546e+01 -8.40082336e+01 | 2.11224485e+02 5.06992546e+01 -8.40082336e+01 10 2.37058055e+02 -9.97873345e+01 1.44565758e+02 | 2.37058055e+02 -9.97873345e+01 1.44565758e+02 11 -2.28301962e+02 7.62970942e+01 3.12354364e+01 | -2.28301962e+02 7.62970942e+01 3.12354364e+01 12 -2.19980578e+02 -2.72090143e+01 -9.17929604e+01 | -2.19980578e+02 -2.72090143e+01 -9.17929604e+01 13 2.11224485e+02 5.06992546e+01 -8.40082336e+01 | 2.11224485e+02 5.06992546e+01 -8.40082336e+01 14 2.37058055e+02 -9.97873345e+01 1.44565758e+02 | 2.37058055e+02 -9.97873345e+01 1.44565758e+02 15 -2.28301962e+02 7.62970942e+01 3.12354364e+01 | -2.28301962e+02 7.62970942e+01 3.12354364e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FTF (Configuration in file "config-Se-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)) = 561.8592831795504 2^p V(r_1,...,r_N) = 561.8592831795505 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 -1.02489272e+02 -1.08628384e+02 -2.03411242e+02 | -1.02489272e+02 -1.08628384e+02 -2.03411242e+02 1 1.84714332e+02 1.10358797e+00 -1.37290575e+02 | 1.84714332e+02 1.10358797e+00 -1.37290575e+02 2 9.61211948e+01 7.97682643e+00 1.15435847e+02 | 9.61211948e+01 7.97682643e+00 1.15435847e+02 3 -1.78346255e+02 9.95479696e+01 2.25265971e+02 | -1.78346255e+02 9.95479696e+01 2.25265971e+02 4 -1.02489272e+02 -1.08628384e+02 -2.03411242e+02 | -1.02489272e+02 -1.08628384e+02 -2.03411242e+02 5 1.84714332e+02 1.10358797e+00 -1.37290575e+02 | 1.84714332e+02 1.10358797e+00 -1.37290575e+02 6 9.61211948e+01 7.97682643e+00 1.15435847e+02 | 9.61211948e+01 7.97682643e+00 1.15435847e+02 7 -1.78346255e+02 9.95479696e+01 2.25265971e+02 | -1.78346255e+02 9.95479696e+01 2.25265971e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FFT (Configuration in file "config-Se-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)) = 488.138492578771 2^p V(r_1,...,r_N) = 488.13849257877115 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 -1.19938479e+02 -1.61733502e+02 -3.29300389e+01 | -1.19938479e+02 -1.61733502e+02 -3.29300389e+01 1 1.36830211e+02 1.49443469e+02 -2.91187136e+01 | 1.36830211e+02 1.49443469e+02 -2.91187136e+01 2 1.31136782e+02 -9.71134445e+01 1.64044140e+01 | 1.31136782e+02 -9.71134445e+01 1.64044140e+01 3 -1.48028514e+02 1.09403478e+02 4.56443385e+01 | -1.48028514e+02 1.09403478e+02 4.56443385e+01 4 -1.19938479e+02 -1.61733502e+02 -3.29300389e+01 | -1.19938479e+02 -1.61733502e+02 -3.29300389e+01 5 1.36830211e+02 1.49443469e+02 -2.91187136e+01 | 1.36830211e+02 1.49443469e+02 -2.91187136e+01 6 1.31136782e+02 -9.71134445e+01 1.64044140e+01 | 1.31136782e+02 -9.71134445e+01 1.64044140e+01 7 -1.48028514e+02 1.09403478e+02 4.56443385e+01 | -1.48028514e+02 1.09403478e+02 4.56443385e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TTT (Configuration in file "config-Te-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)) = 8178.9354945437835 2^p V(r_1,...,r_N) = 8178.935494543734 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 2.06918506e+01 6.43755541e+01 -8.23502897e+01 | 2.06918506e+01 6.43755541e+01 -8.23502897e+01 1 -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 | -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 2 -3.07613602e+01 6.86437194e+01 5.29170926e+01 | -3.07613602e+01 6.86437194e+01 5.29170926e+01 3 1.22068262e+02 -7.98625627e+01 1.12409343e+02 | 1.22068262e+02 -7.98625627e+01 1.12409343e+02 4 2.06918506e+01 6.43755541e+01 -8.23502897e+01 | 2.06918506e+01 6.43755541e+01 -8.23502897e+01 5 -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 | -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 6 -3.07613602e+01 6.86437194e+01 5.29170926e+01 | -3.07613602e+01 6.86437194e+01 5.29170926e+01 7 1.22068262e+02 -7.98625627e+01 1.12409343e+02 | 1.22068262e+02 -7.98625627e+01 1.12409343e+02 8 2.06918506e+01 6.43755541e+01 -8.23502897e+01 | 2.06918506e+01 6.43755541e+01 -8.23502897e+01 9 -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 | -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 10 -3.07613602e+01 6.86437194e+01 5.29170926e+01 | -3.07613602e+01 6.86437194e+01 5.29170926e+01 11 1.22068262e+02 -7.98625627e+01 1.12409343e+02 | 1.22068262e+02 -7.98625627e+01 1.12409343e+02 12 2.06918506e+01 6.43755541e+01 -8.23502897e+01 | 2.06918506e+01 6.43755541e+01 -8.23502897e+01 13 -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 | -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 14 -3.07613602e+01 6.86437194e+01 5.29170926e+01 | -3.07613602e+01 6.86437194e+01 5.29170926e+01 15 1.22068262e+02 -7.98625627e+01 1.12409343e+02 | 1.22068262e+02 -7.98625627e+01 1.12409343e+02 16 2.06918506e+01 6.43755541e+01 -8.23502897e+01 | 2.06918506e+01 6.43755541e+01 -8.23502897e+01 17 -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 | -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 18 -3.07613602e+01 6.86437194e+01 5.29170926e+01 | -3.07613602e+01 6.86437194e+01 5.29170926e+01 19 1.22068262e+02 -7.98625627e+01 1.12409343e+02 | 1.22068262e+02 -7.98625627e+01 1.12409343e+02 20 2.06918506e+01 6.43755541e+01 -8.23502897e+01 | 2.06918506e+01 6.43755541e+01 -8.23502897e+01 21 -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 | -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 22 -3.07613602e+01 6.86437194e+01 5.29170926e+01 | -3.07613602e+01 6.86437194e+01 5.29170926e+01 23 1.22068262e+02 -7.98625627e+01 1.12409343e+02 | 1.22068262e+02 -7.98625627e+01 1.12409343e+02 24 2.06918506e+01 6.43755541e+01 -8.23502897e+01 | 2.06918506e+01 6.43755541e+01 -8.23502897e+01 25 -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 | -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 26 -3.07613602e+01 6.86437194e+01 5.29170926e+01 | -3.07613602e+01 6.86437194e+01 5.29170926e+01 27 1.22068262e+02 -7.98625627e+01 1.12409343e+02 | 1.22068262e+02 -7.98625627e+01 1.12409343e+02 28 2.06918506e+01 6.43755541e+01 -8.23502897e+01 | 2.06918506e+01 6.43755541e+01 -8.23502897e+01 29 -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 | -1.11998752e+02 -5.31567108e+01 -8.29761461e+01 30 -3.07613602e+01 6.86437194e+01 5.29170926e+01 | -3.07613602e+01 6.86437194e+01 5.29170926e+01 31 1.22068262e+02 -7.98625627e+01 1.12409343e+02 | 1.22068262e+02 -7.98625627e+01 1.12409343e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TTF (Configuration in file "config-Te-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)) = 2080.7625497643194 2^p V(r_1,...,r_N) = 2080.7625497643194 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 3.20519605e+01 7.26274567e+01 -2.14484381e+02 | 3.20519605e+01 7.26274567e+01 -2.14484381e+02 1 -6.32064486e+00 -6.77107154e+01 -2.12878376e+02 | -6.32064486e+00 -6.77107154e+01 -2.12878376e+02 2 -1.70035204e+01 2.93968277e+01 2.30098709e+02 | -1.70035204e+01 2.93968277e+01 2.30098709e+02 3 -8.72779525e+00 -3.43135690e+01 1.97264048e+02 | -8.72779525e+00 -3.43135690e+01 1.97264048e+02 4 3.20519605e+01 7.26274567e+01 -2.14484381e+02 | 3.20519605e+01 7.26274567e+01 -2.14484381e+02 5 -6.32064486e+00 -6.77107154e+01 -2.12878376e+02 | -6.32064486e+00 -6.77107154e+01 -2.12878376e+02 6 -1.70035204e+01 2.93968277e+01 2.30098709e+02 | -1.70035204e+01 2.93968277e+01 2.30098709e+02 7 -8.72779525e+00 -3.43135690e+01 1.97264048e+02 | -8.72779525e+00 -3.43135690e+01 1.97264048e+02 8 3.20519605e+01 7.26274567e+01 -2.14484381e+02 | 3.20519605e+01 7.26274567e+01 -2.14484381e+02 9 -6.32064486e+00 -6.77107154e+01 -2.12878376e+02 | -6.32064486e+00 -6.77107154e+01 -2.12878376e+02 10 -1.70035204e+01 2.93968277e+01 2.30098709e+02 | -1.70035204e+01 2.93968277e+01 2.30098709e+02 11 -8.72779525e+00 -3.43135690e+01 1.97264048e+02 | -8.72779525e+00 -3.43135690e+01 1.97264048e+02 12 3.20519605e+01 7.26274567e+01 -2.14484381e+02 | 3.20519605e+01 7.26274567e+01 -2.14484381e+02 13 -6.32064486e+00 -6.77107154e+01 -2.12878376e+02 | -6.32064486e+00 -6.77107154e+01 -2.12878376e+02 14 -1.70035204e+01 2.93968277e+01 2.30098709e+02 | -1.70035204e+01 2.93968277e+01 2.30098709e+02 15 -8.72779525e+00 -3.43135690e+01 1.97264048e+02 | -8.72779525e+00 -3.43135690e+01 1.97264048e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TFT (Configuration in file "config-Te-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)) = 2112.772648657691 2^p V(r_1,...,r_N) = 2112.772648657689 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 -4.18805678e+01 -2.10095422e+02 -6.39560159e+01 | -4.18805678e+01 -2.10095422e+02 -6.39560159e+01 1 3.16831375e+01 2.16605686e+02 2.74906284e+01 | 3.16831375e+01 2.16605686e+02 2.74906284e+01 2 3.78645723e+01 -2.01559649e+02 5.02736683e+01 | 3.78645723e+01 -2.01559649e+02 5.02736683e+01 3 -2.76671420e+01 1.95049384e+02 -1.38082808e+01 | -2.76671420e+01 1.95049384e+02 -1.38082808e+01 4 -4.18805678e+01 -2.10095422e+02 -6.39560159e+01 | -4.18805678e+01 -2.10095422e+02 -6.39560159e+01 5 3.16831375e+01 2.16605686e+02 2.74906284e+01 | 3.16831375e+01 2.16605686e+02 2.74906284e+01 6 3.78645723e+01 -2.01559649e+02 5.02736683e+01 | 3.78645723e+01 -2.01559649e+02 5.02736683e+01 7 -2.76671420e+01 1.95049384e+02 -1.38082808e+01 | -2.76671420e+01 1.95049384e+02 -1.38082808e+01 8 -4.18805678e+01 -2.10095422e+02 -6.39560159e+01 | -4.18805678e+01 -2.10095422e+02 -6.39560159e+01 9 3.16831375e+01 2.16605686e+02 2.74906284e+01 | 3.16831375e+01 2.16605686e+02 2.74906284e+01 10 3.78645723e+01 -2.01559649e+02 5.02736683e+01 | 3.78645723e+01 -2.01559649e+02 5.02736683e+01 11 -2.76671420e+01 1.95049384e+02 -1.38082808e+01 | -2.76671420e+01 1.95049384e+02 -1.38082808e+01 12 -4.18805678e+01 -2.10095422e+02 -6.39560159e+01 | -4.18805678e+01 -2.10095422e+02 -6.39560159e+01 13 3.16831375e+01 2.16605686e+02 2.74906284e+01 | 3.16831375e+01 2.16605686e+02 2.74906284e+01 14 3.78645723e+01 -2.01559649e+02 5.02736683e+01 | 3.78645723e+01 -2.01559649e+02 5.02736683e+01 15 -2.76671420e+01 1.95049384e+02 -1.38082808e+01 | -2.76671420e+01 1.95049384e+02 -1.38082808e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TFF (Configuration in file "config-Te-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)) = 460.57844818598636 2^p V(r_1,...,r_N) = 460.5784481859858 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 3.33749585e+01 -1.05246764e+02 -1.08350906e+02 | 3.33749585e+01 -1.05246764e+02 -1.08350906e+02 1 -5.45552497e+01 1.17575259e+02 -1.33039705e+02 | -5.45552497e+01 1.17575259e+02 -1.33039705e+02 2 -2.47233077e+01 -1.12049843e+02 1.14193951e+02 | -2.47233077e+01 -1.12049843e+02 1.14193951e+02 3 4.59035990e+01 9.97213477e+01 1.27196659e+02 | 4.59035990e+01 9.97213477e+01 1.27196659e+02 4 3.33749585e+01 -1.05246764e+02 -1.08350906e+02 | 3.33749585e+01 -1.05246764e+02 -1.08350906e+02 5 -5.45552497e+01 1.17575259e+02 -1.33039705e+02 | -5.45552497e+01 1.17575259e+02 -1.33039705e+02 6 -2.47233077e+01 -1.12049843e+02 1.14193951e+02 | -2.47233077e+01 -1.12049843e+02 1.14193951e+02 7 4.59035990e+01 9.97213477e+01 1.27196659e+02 | 4.59035990e+01 9.97213477e+01 1.27196659e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FTT (Configuration in file "config-Te-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)) = 2235.5030997715653 2^p V(r_1,...,r_N) = 2235.503099771579 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 -2.32208168e+02 2.03357541e+01 8.65087394e+01 | -2.32208168e+02 2.03357541e+01 8.65087394e+01 1 2.29715645e+02 -3.57685688e+01 -4.78760041e+01 | 2.29715645e+02 -3.57685688e+01 -4.78760041e+01 2 2.33517786e+02 1.94152032e+01 -2.84962242e+01 | 2.33517786e+02 1.94152032e+01 -2.84962242e+01 3 -2.31025263e+02 -3.98238848e+00 -1.01365111e+01 | -2.31025263e+02 -3.98238848e+00 -1.01365111e+01 4 -2.32208168e+02 2.03357541e+01 8.65087394e+01 | -2.32208168e+02 2.03357541e+01 8.65087394e+01 5 2.29715645e+02 -3.57685688e+01 -4.78760041e+01 | 2.29715645e+02 -3.57685688e+01 -4.78760041e+01 6 2.33517786e+02 1.94152032e+01 -2.84962242e+01 | 2.33517786e+02 1.94152032e+01 -2.84962242e+01 7 -2.31025263e+02 -3.98238848e+00 -1.01365111e+01 | -2.31025263e+02 -3.98238848e+00 -1.01365111e+01 8 -2.32208168e+02 2.03357541e+01 8.65087394e+01 | -2.32208168e+02 2.03357541e+01 8.65087394e+01 9 2.29715645e+02 -3.57685688e+01 -4.78760041e+01 | 2.29715645e+02 -3.57685688e+01 -4.78760041e+01 10 2.33517786e+02 1.94152032e+01 -2.84962242e+01 | 2.33517786e+02 1.94152032e+01 -2.84962242e+01 11 -2.31025263e+02 -3.98238848e+00 -1.01365111e+01 | -2.31025263e+02 -3.98238848e+00 -1.01365111e+01 12 -2.32208168e+02 2.03357541e+01 8.65087394e+01 | -2.32208168e+02 2.03357541e+01 8.65087394e+01 13 2.29715645e+02 -3.57685688e+01 -4.78760041e+01 | 2.29715645e+02 -3.57685688e+01 -4.78760041e+01 14 2.33517786e+02 1.94152032e+01 -2.84962242e+01 | 2.33517786e+02 1.94152032e+01 -2.84962242e+01 15 -2.31025263e+02 -3.98238848e+00 -1.01365111e+01 | -2.31025263e+02 -3.98238848e+00 -1.01365111e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FTF (Configuration in file "config-Te-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)) = 675.5177579998273 2^p V(r_1,...,r_N) = 675.5177579998277 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 -1.61587342e+02 6.35691849e+01 -1.54281563e+02 | -1.61587342e+02 6.35691849e+01 -1.54281563e+02 1 2.11751052e+02 -4.51819222e+01 -1.49840729e+02 | 2.11751052e+02 -4.51819222e+01 -1.49840729e+02 2 1.44367624e+02 -3.42158268e+01 1.51812996e+02 | 1.44367624e+02 -3.42158268e+01 1.51812996e+02 3 -1.94531334e+02 1.58285641e+01 1.52309297e+02 | -1.94531334e+02 1.58285641e+01 1.52309297e+02 4 -1.61587342e+02 6.35691849e+01 -1.54281563e+02 | -1.61587342e+02 6.35691849e+01 -1.54281563e+02 5 2.11751052e+02 -4.51819222e+01 -1.49840729e+02 | 2.11751052e+02 -4.51819222e+01 -1.49840729e+02 6 1.44367624e+02 -3.42158268e+01 1.51812996e+02 | 1.44367624e+02 -3.42158268e+01 1.51812996e+02 7 -1.94531334e+02 1.58285641e+01 1.52309297e+02 | -1.94531334e+02 1.58285641e+01 1.52309297e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FFT (Configuration in file "config-Te-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)) = 757.2833744861787 2^p V(r_1,...,r_N) = 757.283374486178 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 -1.76656504e+02 -1.75608199e+02 7.46716746e+01 | -1.76656504e+02 -1.75608199e+02 7.46716746e+01 1 1.45710874e+02 1.77931558e+02 -3.94520113e+00 | 1.45710874e+02 1.77931558e+02 -3.94520113e+00 2 2.43311559e+02 -2.00792810e+02 -5.36001485e+01 | 2.43311559e+02 -2.00792810e+02 -5.36001485e+01 3 -2.12365929e+02 1.98469451e+02 -1.71263250e+01 | -2.12365929e+02 1.98469451e+02 -1.71263250e+01 4 -1.76656504e+02 -1.75608199e+02 7.46716746e+01 | -1.76656504e+02 -1.75608199e+02 7.46716746e+01 5 1.45710874e+02 1.77931558e+02 -3.94520113e+00 | 1.45710874e+02 1.77931558e+02 -3.94520113e+00 6 2.43311559e+02 -2.00792810e+02 -5.36001485e+01 | 2.43311559e+02 -2.00792810e+02 -5.36001485e+01 7 -2.12365929e+02 1.98469451e+02 -1.71263250e+01 | -2.12365929e+02 1.98469451e+02 -1.71263250e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTT (Configuration in file "config-Zn-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)) = 911.1502298270261 2^p V(r_1,...,r_N) = 911.1502298270298 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 -2.39259331e+01 -1.79482783e+00 1.01755164e+01 | -2.39259331e+01 -1.79482783e+00 1.01755164e+01 1 3.31998195e+01 -4.12784899e+00 1.79848716e+01 | 3.31998195e+01 -4.12784899e+00 1.79848716e+01 2 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 | 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 3 -4.49848741e+01 1.53923381e+01 -1.51440862e+01 | -4.49848741e+01 1.53923381e+01 -1.51440862e+01 4 -2.39259331e+01 -1.79482783e+00 1.01755164e+01 | -2.39259331e+01 -1.79482783e+00 1.01755164e+01 5 3.31998195e+01 -4.12784899e+00 1.79848716e+01 | 3.31998195e+01 -4.12784899e+00 1.79848716e+01 6 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 | 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 7 -4.49848741e+01 1.53923381e+01 -1.51440862e+01 | -4.49848741e+01 1.53923381e+01 -1.51440862e+01 8 -2.39259331e+01 -1.79482783e+00 1.01755164e+01 | -2.39259331e+01 -1.79482783e+00 1.01755164e+01 9 3.31998195e+01 -4.12784899e+00 1.79848716e+01 | 3.31998195e+01 -4.12784899e+00 1.79848716e+01 10 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 | 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 11 -4.49848741e+01 1.53923381e+01 -1.51440862e+01 | -4.49848741e+01 1.53923381e+01 -1.51440862e+01 12 -2.39259331e+01 -1.79482783e+00 1.01755164e+01 | -2.39259331e+01 -1.79482783e+00 1.01755164e+01 13 3.31998195e+01 -4.12784899e+00 1.79848716e+01 | 3.31998195e+01 -4.12784899e+00 1.79848716e+01 14 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 | 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 15 -4.49848741e+01 1.53923381e+01 -1.51440862e+01 | -4.49848741e+01 1.53923381e+01 -1.51440862e+01 16 -2.39259331e+01 -1.79482783e+00 1.01755164e+01 | -2.39259331e+01 -1.79482783e+00 1.01755164e+01 17 3.31998195e+01 -4.12784899e+00 1.79848716e+01 | 3.31998195e+01 -4.12784899e+00 1.79848716e+01 18 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 | 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 19 -4.49848741e+01 1.53923381e+01 -1.51440862e+01 | -4.49848741e+01 1.53923381e+01 -1.51440862e+01 20 -2.39259331e+01 -1.79482783e+00 1.01755164e+01 | -2.39259331e+01 -1.79482783e+00 1.01755164e+01 21 3.31998195e+01 -4.12784899e+00 1.79848716e+01 | 3.31998195e+01 -4.12784899e+00 1.79848716e+01 22 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 | 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 23 -4.49848741e+01 1.53923381e+01 -1.51440862e+01 | -4.49848741e+01 1.53923381e+01 -1.51440862e+01 24 -2.39259331e+01 -1.79482783e+00 1.01755164e+01 | -2.39259331e+01 -1.79482783e+00 1.01755164e+01 25 3.31998195e+01 -4.12784899e+00 1.79848716e+01 | 3.31998195e+01 -4.12784899e+00 1.79848716e+01 26 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 | 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 27 -4.49848741e+01 1.53923381e+01 -1.51440862e+01 | -4.49848741e+01 1.53923381e+01 -1.51440862e+01 28 -2.39259331e+01 -1.79482783e+00 1.01755164e+01 | -2.39259331e+01 -1.79482783e+00 1.01755164e+01 29 3.31998195e+01 -4.12784899e+00 1.79848716e+01 | 3.31998195e+01 -4.12784899e+00 1.79848716e+01 30 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 | 3.57109877e+01 -9.46966124e+00 -1.30163018e+01 31 -4.49848741e+01 1.53923381e+01 -1.51440862e+01 | -4.49848741e+01 1.53923381e+01 -1.51440862e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTF (Configuration in file "config-Zn-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)) = 363.01046140189345 2^p V(r_1,...,r_N) = 363.0104614018927 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 -3.77725374e+00 -2.63684107e+01 -5.30211531e+01 | -3.77725374e+00 -2.63684107e+01 -5.30211531e+01 1 -4.17604811e+00 1.68357172e+01 -5.27734975e+01 | -4.17604811e+00 1.68357172e+01 -5.27734975e+01 2 2.20379438e+01 1.58841673e+00 5.20773131e+01 | 2.20379438e+01 1.58841673e+00 5.20773131e+01 3 -1.40846420e+01 7.94427676e+00 5.37173375e+01 | -1.40846420e+01 7.94427676e+00 5.37173375e+01 4 -3.77725374e+00 -2.63684107e+01 -5.30211531e+01 | -3.77725374e+00 -2.63684107e+01 -5.30211531e+01 5 -4.17604811e+00 1.68357172e+01 -5.27734975e+01 | -4.17604811e+00 1.68357172e+01 -5.27734975e+01 6 2.20379438e+01 1.58841673e+00 5.20773131e+01 | 2.20379438e+01 1.58841673e+00 5.20773131e+01 7 -1.40846420e+01 7.94427676e+00 5.37173375e+01 | -1.40846420e+01 7.94427676e+00 5.37173375e+01 8 -3.77725374e+00 -2.63684107e+01 -5.30211531e+01 | -3.77725374e+00 -2.63684107e+01 -5.30211531e+01 9 -4.17604811e+00 1.68357172e+01 -5.27734975e+01 | -4.17604811e+00 1.68357172e+01 -5.27734975e+01 10 2.20379438e+01 1.58841673e+00 5.20773131e+01 | 2.20379438e+01 1.58841673e+00 5.20773131e+01 11 -1.40846420e+01 7.94427676e+00 5.37173375e+01 | -1.40846420e+01 7.94427676e+00 5.37173375e+01 12 -3.77725374e+00 -2.63684107e+01 -5.30211531e+01 | -3.77725374e+00 -2.63684107e+01 -5.30211531e+01 13 -4.17604811e+00 1.68357172e+01 -5.27734975e+01 | -4.17604811e+00 1.68357172e+01 -5.27734975e+01 14 2.20379438e+01 1.58841673e+00 5.20773131e+01 | 2.20379438e+01 1.58841673e+00 5.20773131e+01 15 -1.40846420e+01 7.94427676e+00 5.37173375e+01 | -1.40846420e+01 7.94427676e+00 5.37173375e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFT (Configuration in file "config-Zn-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)) = 202.2132451717002 2^p V(r_1,...,r_N) = 202.21324517170018 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 -6.72085943e+00 -4.20480271e+01 -1.43473796e+01 | -6.72085943e+00 -4.20480271e+01 -1.43473796e+01 1 2.99512505e+00 3.81303472e+01 -7.22857445e+00 | 2.99512505e+00 3.81303472e+01 -7.22857445e+00 2 1.00922145e+01 -3.56944682e+01 1.32848121e+01 | 1.00922145e+01 -3.56944682e+01 1.32848121e+01 3 -6.36648012e+00 3.96121482e+01 8.29114196e+00 | -6.36648012e+00 3.96121482e+01 8.29114196e+00 4 -6.72085943e+00 -4.20480271e+01 -1.43473796e+01 | -6.72085943e+00 -4.20480271e+01 -1.43473796e+01 5 2.99512505e+00 3.81303472e+01 -7.22857445e+00 | 2.99512505e+00 3.81303472e+01 -7.22857445e+00 6 1.00922145e+01 -3.56944682e+01 1.32848121e+01 | 1.00922145e+01 -3.56944682e+01 1.32848121e+01 7 -6.36648012e+00 3.96121482e+01 8.29114196e+00 | -6.36648012e+00 3.96121482e+01 8.29114196e+00 8 -6.72085943e+00 -4.20480271e+01 -1.43473796e+01 | -6.72085943e+00 -4.20480271e+01 -1.43473796e+01 9 2.99512505e+00 3.81303472e+01 -7.22857445e+00 | 2.99512505e+00 3.81303472e+01 -7.22857445e+00 10 1.00922145e+01 -3.56944682e+01 1.32848121e+01 | 1.00922145e+01 -3.56944682e+01 1.32848121e+01 11 -6.36648012e+00 3.96121482e+01 8.29114196e+00 | -6.36648012e+00 3.96121482e+01 8.29114196e+00 12 -6.72085943e+00 -4.20480271e+01 -1.43473796e+01 | -6.72085943e+00 -4.20480271e+01 -1.43473796e+01 13 2.99512505e+00 3.81303472e+01 -7.22857445e+00 | 2.99512505e+00 3.81303472e+01 -7.22857445e+00 14 1.00922145e+01 -3.56944682e+01 1.32848121e+01 | 1.00922145e+01 -3.56944682e+01 1.32848121e+01 15 -6.36648012e+00 3.96121482e+01 8.29114196e+00 | -6.36648012e+00 3.96121482e+01 8.29114196e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFF (Configuration in file "config-Zn-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)) = 49.860583528726906 2^p V(r_1,...,r_N) = 49.860583528726956 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 4.77061854e+00 -2.29354959e+01 -2.52641945e+01 | 4.77061854e+00 -2.29354959e+01 -2.52641945e+01 1 -4.05478945e+00 2.28166893e+01 -2.11795111e+01 | -4.05478945e+00 2.28166893e+01 -2.11795111e+01 2 -6.18676323e+00 -2.52778205e+01 2.05014867e+01 | -6.18676323e+00 -2.52778205e+01 2.05014867e+01 3 5.47093414e+00 2.53966271e+01 2.59422188e+01 | 5.47093414e+00 2.53966271e+01 2.59422188e+01 4 4.77061854e+00 -2.29354959e+01 -2.52641945e+01 | 4.77061854e+00 -2.29354959e+01 -2.52641945e+01 5 -4.05478945e+00 2.28166893e+01 -2.11795111e+01 | -4.05478945e+00 2.28166893e+01 -2.11795111e+01 6 -6.18676323e+00 -2.52778205e+01 2.05014867e+01 | -6.18676323e+00 -2.52778205e+01 2.05014867e+01 7 5.47093414e+00 2.53966271e+01 2.59422188e+01 | 5.47093414e+00 2.53966271e+01 2.59422188e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTT (Configuration in file "config-Zn-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)) = 280.7209456005882 2^p V(r_1,...,r_N) = 280.7209456005881 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 -4.12490243e+01 -3.69306749e+01 -2.99283333e+01 | -4.12490243e+01 -3.69306749e+01 -2.99283333e+01 1 3.76642146e+01 1.38390281e+01 -1.42579286e+01 | 3.76642146e+01 1.38390281e+01 -1.42579286e+01 2 5.50523864e+01 -5.38080754e+00 1.12162525e+01 | 5.50523864e+01 -5.38080754e+00 1.12162525e+01 3 -5.14675766e+01 2.84724543e+01 3.29700095e+01 | -5.14675766e+01 2.84724543e+01 3.29700095e+01 4 -4.12490243e+01 -3.69306749e+01 -2.99283333e+01 | -4.12490243e+01 -3.69306749e+01 -2.99283333e+01 5 3.76642146e+01 1.38390281e+01 -1.42579286e+01 | 3.76642146e+01 1.38390281e+01 -1.42579286e+01 6 5.50523864e+01 -5.38080754e+00 1.12162525e+01 | 5.50523864e+01 -5.38080754e+00 1.12162525e+01 7 -5.14675766e+01 2.84724543e+01 3.29700095e+01 | -5.14675766e+01 2.84724543e+01 3.29700095e+01 8 -4.12490243e+01 -3.69306749e+01 -2.99283333e+01 | -4.12490243e+01 -3.69306749e+01 -2.99283333e+01 9 3.76642146e+01 1.38390281e+01 -1.42579286e+01 | 3.76642146e+01 1.38390281e+01 -1.42579286e+01 10 5.50523864e+01 -5.38080754e+00 1.12162525e+01 | 5.50523864e+01 -5.38080754e+00 1.12162525e+01 11 -5.14675766e+01 2.84724543e+01 3.29700095e+01 | -5.14675766e+01 2.84724543e+01 3.29700095e+01 12 -4.12490243e+01 -3.69306749e+01 -2.99283333e+01 | -4.12490243e+01 -3.69306749e+01 -2.99283333e+01 13 3.76642146e+01 1.38390281e+01 -1.42579286e+01 | 3.76642146e+01 1.38390281e+01 -1.42579286e+01 14 5.50523864e+01 -5.38080754e+00 1.12162525e+01 | 5.50523864e+01 -5.38080754e+00 1.12162525e+01 15 -5.14675766e+01 2.84724543e+01 3.29700095e+01 | -5.14675766e+01 2.84724543e+01 3.29700095e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTF (Configuration in file "config-Zn-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)) = 79.86445845580988 2^p V(r_1,...,r_N) = 79.86445845580985 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 -2.82904608e+01 -7.89684082e+00 -4.17302688e+01 | -2.82904608e+01 -7.89684082e+00 -4.17302688e+01 1 2.96252305e+01 5.02728543e+00 -2.26052136e+01 | 2.96252305e+01 5.02728543e+00 -2.26052136e+01 2 3.40360134e+01 -9.70011849e+00 3.59176920e+01 | 3.40360134e+01 -9.70011849e+00 3.59176920e+01 3 -3.53707830e+01 1.25696739e+01 2.84177904e+01 | -3.53707830e+01 1.25696739e+01 2.84177904e+01 4 -2.82904608e+01 -7.89684082e+00 -4.17302688e+01 | -2.82904608e+01 -7.89684082e+00 -4.17302688e+01 5 2.96252305e+01 5.02728543e+00 -2.26052136e+01 | 2.96252305e+01 5.02728543e+00 -2.26052136e+01 6 3.40360134e+01 -9.70011849e+00 3.59176920e+01 | 3.40360134e+01 -9.70011849e+00 3.59176920e+01 7 -3.53707830e+01 1.25696739e+01 2.84177904e+01 | -3.53707830e+01 1.25696739e+01 2.84177904e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FFT (Configuration in file "config-Zn-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)) = 78.88418616497644 2^p V(r_1,...,r_N) = 78.88418616497637 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 -2.79191051e+01 -3.41458845e+01 7.57084367e+00 | -2.79191051e+01 -3.41458845e+01 7.57084367e+00 1 2.80804925e+01 3.03774185e+01 4.97240317e+00 | 2.80804925e+01 3.03774185e+01 4.97240317e+00 2 3.51215813e+01 -3.05776619e+01 -3.99243297e+00 | 3.51215813e+01 -3.05776619e+01 -3.99243297e+00 3 -3.52829688e+01 3.43461278e+01 -8.55081387e+00 | -3.52829688e+01 3.43461278e+01 -8.55081387e+00 4 -2.79191051e+01 -3.41458845e+01 7.57084367e+00 | -2.79191051e+01 -3.41458845e+01 7.57084367e+00 5 2.80804925e+01 3.03774185e+01 4.97240317e+00 | 2.80804925e+01 3.03774185e+01 4.97240317e+00 6 3.51215813e+01 -3.05776619e+01 -3.99243297e+00 | 3.51215813e+01 -3.05776619e+01 -3.99243297e+00 7 -3.52829688e+01 3.43461278e+01 -8.55081387e+00 | -3.52829688e+01 3.43461278e+01 -8.55081387e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = TTT (Configuration in file "config-CdHgSSeTeZn-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)) = 20705.962806513453 2^p V(r_1,...,r_N) = 20705.96280651405 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 -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 | -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 1 -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 | -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 2 -3.65545356e+01 -4.90583731e+01 1.06391980e+01 | -3.65545356e+01 -4.90583731e+01 1.06391980e+01 3 -4.82598569e+01 3.43600453e+01 1.78667397e+01 | -4.82598569e+01 3.43600453e+01 1.78667397e+01 4 5.84289063e+01 5.23757775e+01 -1.10856044e+02 | 5.84289063e+01 5.23757775e+01 -1.10856044e+02 5 -1.90601778e+01 2.60880921e+00 3.97541735e+01 | -1.90601778e+01 2.60880921e+00 3.97541735e+01 6 7.48807834e+01 -1.08119408e+01 7.33039934e+00 | 7.48807834e+01 -1.08119408e+01 7.33039934e+00 7 5.60467912e+01 5.85345914e+00 -2.95376081e+01 | 5.60467912e+01 5.85345914e+00 -2.95376081e+01 8 -1.97908442e+01 1.72352817e+01 2.70511493e+01 | -1.97908442e+01 1.72352817e+01 2.70511493e+01 9 -1.09417947e+02 6.27243552e+00 -7.07022567e+01 | -1.09417947e+02 6.27243552e+00 -7.07022567e+01 10 -8.47440322e+01 -2.54911830e+01 1.09018429e+02 | -8.47440322e+01 -2.54911830e+01 1.09018429e+02 11 -3.57832595e+01 -3.18834418e+01 1.28858304e+01 | -3.57832595e+01 -3.18834418e+01 1.28858304e+01 12 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 | 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 13 3.87256083e+01 2.54192910e+01 5.51866085e+00 | 3.87256083e+01 2.54192910e+01 5.51866085e+00 14 7.82564344e+01 -3.80315192e+01 3.15342956e+01 | 7.82564344e+01 -3.80315192e+01 3.15342956e+01 15 7.75362483e+01 1.60797829e+01 6.43100865e+01 | 7.75362483e+01 1.60797829e+01 6.43100865e+01 16 2.13269706e+01 3.41252662e+00 2.42705859e+01 | 2.13269706e+01 3.41252662e+00 2.42705859e+01 17 -1.81966790e+01 3.87716734e+01 8.89186832e+01 | -1.81966790e+01 3.87716734e+01 8.89186832e+01 18 -1.71617281e+01 1.62894823e+01 -2.20207119e+01 | -1.71617281e+01 1.62894823e+01 -2.20207119e+01 19 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 | 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 20 -3.74894458e+01 4.72901162e+01 -4.64431842e+01 | -3.74894458e+01 4.72901162e+01 -4.64431842e+01 21 -6.07583643e+00 4.18096070e+01 2.25747985e+00 | -6.07583643e+00 4.18096070e+01 2.25747985e+00 22 7.25631504e+01 2.00792981e+01 8.39828039e+01 | 7.25631504e+01 2.00792981e+01 8.39828039e+01 23 -1.55406435e+01 1.14252719e+01 1.47364713e-01 | -1.55406435e+01 1.14252719e+01 1.47364713e-01 24 -4.12262185e+01 9.11384651e+00 -8.40782361e+00 | -4.12262185e+01 9.11384651e+00 -8.40782361e+00 25 -6.93965103e+01 -3.66124586e+01 4.51903405e+01 | -6.93965103e+01 -3.66124586e+01 4.51903405e+01 26 -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 | -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 27 1.66960506e+01 8.37947375e+00 -3.31956725e+01 | 1.66960506e+01 8.37947375e+00 -3.31956725e+01 28 5.31497728e+01 4.55191560e+01 6.13245708e+01 | 5.31497728e+01 4.55191560e+01 6.13245708e+01 29 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 | 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 30 -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 | -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 31 8.97857331e+00 4.66476844e+00 -5.27508675e+01 | 8.97857331e+00 4.66476844e+00 -5.27508675e+01 32 -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 | -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 33 -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 | -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 34 -3.65545356e+01 -4.90583731e+01 1.06391980e+01 | -3.65545356e+01 -4.90583731e+01 1.06391980e+01 35 -4.82598569e+01 3.43600453e+01 1.78667397e+01 | -4.82598569e+01 3.43600453e+01 1.78667397e+01 36 5.84289063e+01 5.23757775e+01 -1.10856044e+02 | 5.84289063e+01 5.23757775e+01 -1.10856044e+02 37 -1.90601778e+01 2.60880921e+00 3.97541735e+01 | -1.90601778e+01 2.60880921e+00 3.97541735e+01 38 7.48807834e+01 -1.08119408e+01 7.33039934e+00 | 7.48807834e+01 -1.08119408e+01 7.33039934e+00 39 5.60467912e+01 5.85345914e+00 -2.95376081e+01 | 5.60467912e+01 5.85345914e+00 -2.95376081e+01 40 -1.97908442e+01 1.72352817e+01 2.70511493e+01 | -1.97908442e+01 1.72352817e+01 2.70511493e+01 41 -1.09417947e+02 6.27243552e+00 -7.07022567e+01 | -1.09417947e+02 6.27243552e+00 -7.07022567e+01 42 -8.47440322e+01 -2.54911830e+01 1.09018429e+02 | -8.47440322e+01 -2.54911830e+01 1.09018429e+02 43 -3.57832595e+01 -3.18834418e+01 1.28858304e+01 | -3.57832595e+01 -3.18834418e+01 1.28858304e+01 44 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 | 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 45 3.87256083e+01 2.54192910e+01 5.51866085e+00 | 3.87256083e+01 2.54192910e+01 5.51866085e+00 46 7.82564344e+01 -3.80315192e+01 3.15342956e+01 | 7.82564344e+01 -3.80315192e+01 3.15342956e+01 47 7.75362483e+01 1.60797829e+01 6.43100865e+01 | 7.75362483e+01 1.60797829e+01 6.43100865e+01 48 2.13269706e+01 3.41252662e+00 2.42705859e+01 | 2.13269706e+01 3.41252662e+00 2.42705859e+01 49 -1.81966790e+01 3.87716734e+01 8.89186832e+01 | -1.81966790e+01 3.87716734e+01 8.89186832e+01 50 -1.71617281e+01 1.62894823e+01 -2.20207119e+01 | -1.71617281e+01 1.62894823e+01 -2.20207119e+01 51 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 | 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 52 -3.74894458e+01 4.72901162e+01 -4.64431842e+01 | -3.74894458e+01 4.72901162e+01 -4.64431842e+01 53 -6.07583643e+00 4.18096070e+01 2.25747985e+00 | -6.07583643e+00 4.18096070e+01 2.25747985e+00 54 7.25631504e+01 2.00792981e+01 8.39828039e+01 | 7.25631504e+01 2.00792981e+01 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176 2.13269706e+01 3.41252662e+00 2.42705859e+01 | 2.13269706e+01 3.41252662e+00 2.42705859e+01 177 -1.81966790e+01 3.87716734e+01 8.89186832e+01 | -1.81966790e+01 3.87716734e+01 8.89186832e+01 178 -1.71617281e+01 1.62894823e+01 -2.20207119e+01 | -1.71617281e+01 1.62894823e+01 -2.20207119e+01 179 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 | 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 180 -3.74894458e+01 4.72901162e+01 -4.64431842e+01 | -3.74894458e+01 4.72901162e+01 -4.64431842e+01 181 -6.07583643e+00 4.18096070e+01 2.25747985e+00 | -6.07583643e+00 4.18096070e+01 2.25747985e+00 182 7.25631504e+01 2.00792981e+01 8.39828039e+01 | 7.25631504e+01 2.00792981e+01 8.39828039e+01 183 -1.55406435e+01 1.14252719e+01 1.47364713e-01 | -1.55406435e+01 1.14252719e+01 1.47364713e-01 184 -4.12262185e+01 9.11384651e+00 -8.40782361e+00 | -4.12262185e+01 9.11384651e+00 -8.40782361e+00 185 -6.93965103e+01 -3.66124586e+01 4.51903405e+01 | -6.93965103e+01 -3.66124586e+01 4.51903405e+01 186 -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 | -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 187 1.66960506e+01 8.37947375e+00 -3.31956725e+01 | 1.66960506e+01 8.37947375e+00 -3.31956725e+01 188 5.31497728e+01 4.55191560e+01 6.13245708e+01 | 5.31497728e+01 4.55191560e+01 6.13245708e+01 189 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 | 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 190 -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 | -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 191 8.97857331e+00 4.66476844e+00 -5.27508675e+01 | 8.97857331e+00 4.66476844e+00 -5.27508675e+01 192 -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 | -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 193 -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 | -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 194 -3.65545356e+01 -4.90583731e+01 1.06391980e+01 | -3.65545356e+01 -4.90583731e+01 1.06391980e+01 195 -4.82598569e+01 3.43600453e+01 1.78667397e+01 | -4.82598569e+01 3.43600453e+01 1.78667397e+01 196 5.84289063e+01 5.23757775e+01 -1.10856044e+02 | 5.84289063e+01 5.23757775e+01 -1.10856044e+02 197 -1.90601778e+01 2.60880921e+00 3.97541735e+01 | -1.90601778e+01 2.60880921e+00 3.97541735e+01 198 7.48807834e+01 -1.08119408e+01 7.33039934e+00 | 7.48807834e+01 -1.08119408e+01 7.33039934e+00 199 5.60467912e+01 5.85345914e+00 -2.95376081e+01 | 5.60467912e+01 5.85345914e+00 -2.95376081e+01 200 -1.97908442e+01 1.72352817e+01 2.70511493e+01 | -1.97908442e+01 1.72352817e+01 2.70511493e+01 201 -1.09417947e+02 6.27243552e+00 -7.07022567e+01 | -1.09417947e+02 6.27243552e+00 -7.07022567e+01 202 -8.47440322e+01 -2.54911830e+01 1.09018429e+02 | -8.47440322e+01 -2.54911830e+01 1.09018429e+02 203 -3.57832595e+01 -3.18834418e+01 1.28858304e+01 | -3.57832595e+01 -3.18834418e+01 1.28858304e+01 204 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 | 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 205 3.87256083e+01 2.54192910e+01 5.51866085e+00 | 3.87256083e+01 2.54192910e+01 5.51866085e+00 206 7.82564344e+01 -3.80315192e+01 3.15342956e+01 | 7.82564344e+01 -3.80315192e+01 3.15342956e+01 207 7.75362483e+01 1.60797829e+01 6.43100865e+01 | 7.75362483e+01 1.60797829e+01 6.43100865e+01 208 2.13269706e+01 3.41252662e+00 2.42705859e+01 | 2.13269706e+01 3.41252662e+00 2.42705859e+01 209 -1.81966790e+01 3.87716734e+01 8.89186832e+01 | -1.81966790e+01 3.87716734e+01 8.89186832e+01 210 -1.71617281e+01 1.62894823e+01 -2.20207119e+01 | -1.71617281e+01 1.62894823e+01 -2.20207119e+01 211 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 | 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 212 -3.74894458e+01 4.72901162e+01 -4.64431842e+01 | -3.74894458e+01 4.72901162e+01 -4.64431842e+01 213 -6.07583643e+00 4.18096070e+01 2.25747985e+00 | -6.07583643e+00 4.18096070e+01 2.25747985e+00 214 7.25631504e+01 2.00792981e+01 8.39828039e+01 | 7.25631504e+01 2.00792981e+01 8.39828039e+01 215 -1.55406435e+01 1.14252719e+01 1.47364713e-01 | -1.55406435e+01 1.14252719e+01 1.47364713e-01 216 -4.12262185e+01 9.11384651e+00 -8.40782361e+00 | -4.12262185e+01 9.11384651e+00 -8.40782361e+00 217 -6.93965103e+01 -3.66124586e+01 4.51903405e+01 | -6.93965103e+01 -3.66124586e+01 4.51903405e+01 218 -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 | -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 219 1.66960506e+01 8.37947375e+00 -3.31956725e+01 | 1.66960506e+01 8.37947375e+00 -3.31956725e+01 220 5.31497728e+01 4.55191560e+01 6.13245708e+01 | 5.31497728e+01 4.55191560e+01 6.13245708e+01 221 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 | 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 222 -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 | -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 223 8.97857331e+00 4.66476844e+00 -5.27508675e+01 | 8.97857331e+00 4.66476844e+00 -5.27508675e+01 224 -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 | -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 225 -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 | -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 226 -3.65545356e+01 -4.90583731e+01 1.06391980e+01 | -3.65545356e+01 -4.90583731e+01 1.06391980e+01 227 -4.82598569e+01 3.43600453e+01 1.78667397e+01 | -4.82598569e+01 3.43600453e+01 1.78667397e+01 228 5.84289063e+01 5.23757775e+01 -1.10856044e+02 | 5.84289063e+01 5.23757775e+01 -1.10856044e+02 229 -1.90601778e+01 2.60880921e+00 3.97541735e+01 | -1.90601778e+01 2.60880921e+00 3.97541735e+01 230 7.48807834e+01 -1.08119408e+01 7.33039934e+00 | 7.48807834e+01 -1.08119408e+01 7.33039934e+00 231 5.60467912e+01 5.85345914e+00 -2.95376081e+01 | 5.60467912e+01 5.85345914e+00 -2.95376081e+01 232 -1.97908442e+01 1.72352817e+01 2.70511493e+01 | -1.97908442e+01 1.72352817e+01 2.70511493e+01 233 -1.09417947e+02 6.27243552e+00 -7.07022567e+01 | -1.09417947e+02 6.27243552e+00 -7.07022567e+01 234 -8.47440322e+01 -2.54911830e+01 1.09018429e+02 | -8.47440322e+01 -2.54911830e+01 1.09018429e+02 235 -3.57832595e+01 -3.18834418e+01 1.28858304e+01 | -3.57832595e+01 -3.18834418e+01 1.28858304e+01 236 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 | 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 237 3.87256083e+01 2.54192910e+01 5.51866085e+00 | 3.87256083e+01 2.54192910e+01 5.51866085e+00 238 7.82564344e+01 -3.80315192e+01 3.15342956e+01 | 7.82564344e+01 -3.80315192e+01 3.15342956e+01 239 7.75362483e+01 1.60797829e+01 6.43100865e+01 | 7.75362483e+01 1.60797829e+01 6.43100865e+01 240 2.13269706e+01 3.41252662e+00 2.42705859e+01 | 2.13269706e+01 3.41252662e+00 2.42705859e+01 241 -1.81966790e+01 3.87716734e+01 8.89186832e+01 | -1.81966790e+01 3.87716734e+01 8.89186832e+01 242 -1.71617281e+01 1.62894823e+01 -2.20207119e+01 | -1.71617281e+01 1.62894823e+01 -2.20207119e+01 243 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 | 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 244 -3.74894458e+01 4.72901162e+01 -4.64431842e+01 | -3.74894458e+01 4.72901162e+01 -4.64431842e+01 245 -6.07583643e+00 4.18096070e+01 2.25747985e+00 | -6.07583643e+00 4.18096070e+01 2.25747985e+00 246 7.25631504e+01 2.00792981e+01 8.39828039e+01 | 7.25631504e+01 2.00792981e+01 8.39828039e+01 247 -1.55406435e+01 1.14252719e+01 1.47364713e-01 | -1.55406435e+01 1.14252719e+01 1.47364713e-01 248 -4.12262185e+01 9.11384651e+00 -8.40782361e+00 | -4.12262185e+01 9.11384651e+00 -8.40782361e+00 249 -6.93965103e+01 -3.66124586e+01 4.51903405e+01 | -6.93965103e+01 -3.66124586e+01 4.51903405e+01 250 -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 | -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 251 1.66960506e+01 8.37947375e+00 -3.31956725e+01 | 1.66960506e+01 8.37947375e+00 -3.31956725e+01 252 5.31497728e+01 4.55191560e+01 6.13245708e+01 | 5.31497728e+01 4.55191560e+01 6.13245708e+01 253 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 | 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 254 -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 | -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 255 8.97857331e+00 4.66476844e+00 -5.27508675e+01 | 8.97857331e+00 4.66476844e+00 -5.27508675e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = TTF (Configuration in file "config-CdHgSSeTeZn-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)) = 7746.289010910777 2^p V(r_1,...,r_N) = 7746.289010910933 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 -2.64266127e+01 1.79325629e+01 -6.57807990e+01 | -2.64266127e+01 1.79325629e+01 -6.57807990e+01 1 -3.34353281e+01 -5.30685171e+01 -1.19534893e+02 | -3.34353281e+01 -5.30685171e+01 -1.19534893e+02 2 1.55279950e+01 -3.96770886e+01 -1.23297183e+01 | 1.55279950e+01 -3.96770886e+01 -1.23297183e+01 3 2.48275301e+01 4.31251027e+01 -4.96700161e+01 | 2.48275301e+01 4.31251027e+01 -4.96700161e+01 4 1.80557259e+01 -2.53520620e+01 -9.86793146e+01 | 1.80557259e+01 -2.53520620e+01 -9.86793146e+01 5 1.26102872e+00 -1.63857589e+01 -1.10572375e+02 | 1.26102872e+00 -1.63857589e+01 -1.10572375e+02 6 -5.04272482e+01 -8.31705560e+01 -7.30487362e+01 | -5.04272482e+01 -8.31705560e+01 -7.30487362e+01 7 2.30266549e+00 -5.64240535e+01 -2.00019319e+01 | 2.30266549e+00 -5.64240535e+01 -2.00019319e+01 8 -3.04145595e+01 1.84887521e+00 -1.01542398e+02 | -3.04145595e+01 1.84887521e+00 -1.01542398e+02 9 4.94379188e+00 1.55415108e+01 -1.14460151e+02 | 4.94379188e+00 1.55415108e+01 -1.14460151e+02 10 -7.11935616e+01 3.12280231e+01 4.34628052e+01 | -7.11935616e+01 3.12280231e+01 4.34628052e+01 11 -2.96387867e+01 2.36630194e+01 -2.15927771e+01 | -2.96387867e+01 2.36630194e+01 -2.15927771e+01 12 6.85873955e+01 6.32041066e+01 -1.64145782e+02 | 6.85873955e+01 6.32041066e+01 -1.64145782e+02 13 1.94656982e+01 2.34042321e+01 -9.12329086e+01 | 1.94656982e+01 2.34042321e+01 -9.12329086e+01 14 2.62644567e+01 5.64848229e+01 -5.55935935e+01 | 2.62644567e+01 5.64848229e+01 -5.55935935e+01 15 -4.40456605e+00 3.71951472e+01 -1.90715796e+01 | -4.40456605e+00 3.71951472e+01 -1.90715796e+01 16 4.55471430e+01 -3.25134038e+01 -5.19228358e+01 | 4.55471430e+01 -3.25134038e+01 -5.19228358e+01 17 4.10628521e+01 -1.64415768e+00 6.73261995e+01 | 4.10628521e+01 -1.64415768e+00 6.73261995e+01 18 2.26338843e+01 1.90281715e+01 6.39822720e+01 | 2.26338843e+01 1.90281715e+01 6.39822720e+01 19 5.94186897e+01 6.28091440e+01 1.50788446e+02 | 5.94186897e+01 6.28091440e+01 1.50788446e+02 20 -7.06854619e+01 -2.39556164e+01 1.86931532e+01 | -7.06854619e+01 -2.39556164e+01 1.86931532e+01 21 1.54911004e+01 -5.17270917e+00 3.94866389e+01 | 1.54911004e+01 -5.17270917e+00 3.94866389e+01 22 -4.33642313e+01 1.60579835e+00 1.66696914e+02 | -4.33642313e+01 1.60579835e+00 1.66696914e+02 23 -7.31311671e+01 4.22750855e-01 1.05327423e+02 | -7.31311671e+01 4.22750855e-01 1.05327423e+02 24 3.64554544e+01 4.84452314e+01 4.63711808e+01 | 3.64554544e+01 4.84452314e+01 4.63711808e+01 25 2.80321513e+01 -1.93118832e+01 3.92169897e+01 | 2.80321513e+01 -1.93118832e+01 3.92169897e+01 26 -1.40723349e+01 -1.59907153e+01 8.91152980e+01 | -1.40723349e+01 -1.59907153e+01 8.91152980e+01 27 3.50385401e+01 -4.81775992e+01 6.77931049e+01 | 3.50385401e+01 -4.81775992e+01 6.77931049e+01 28 -2.34544924e+01 8.41842539e+00 6.00472010e+01 | -2.34544924e+01 8.41842539e+00 6.00472010e+01 29 2.18498031e+01 -3.79334756e+01 1.44004798e+01 | 2.18498031e+01 -3.79334756e+01 1.44004798e+01 30 1.89633614e+01 -5.00348640e+00 8.97268765e+01 | 1.89633614e+01 -5.00348640e+00 8.97268765e+01 31 -3.50809168e+01 9.42415827e+00 1.06744826e+02 | -3.50809168e+01 9.42415827e+00 1.06744826e+02 32 -2.64266127e+01 1.79325629e+01 -6.57807990e+01 | -2.64266127e+01 1.79325629e+01 -6.57807990e+01 33 -3.34353281e+01 -5.30685171e+01 -1.19534893e+02 | -3.34353281e+01 -5.30685171e+01 -1.19534893e+02 34 1.55279950e+01 -3.96770886e+01 -1.23297183e+01 | 1.55279950e+01 -3.96770886e+01 -1.23297183e+01 35 2.48275301e+01 4.31251027e+01 -4.96700161e+01 | 2.48275301e+01 4.31251027e+01 -4.96700161e+01 36 1.80557259e+01 -2.53520620e+01 -9.86793146e+01 | 1.80557259e+01 -2.53520620e+01 -9.86793146e+01 37 1.26102872e+00 -1.63857589e+01 -1.10572375e+02 | 1.26102872e+00 -1.63857589e+01 -1.10572375e+02 38 -5.04272482e+01 -8.31705560e+01 -7.30487362e+01 | -5.04272482e+01 -8.31705560e+01 -7.30487362e+01 39 2.30266549e+00 -5.64240535e+01 -2.00019319e+01 | 2.30266549e+00 -5.64240535e+01 -2.00019319e+01 40 -3.04145595e+01 1.84887521e+00 -1.01542398e+02 | -3.04145595e+01 1.84887521e+00 -1.01542398e+02 41 4.94379188e+00 1.55415108e+01 -1.14460151e+02 | 4.94379188e+00 1.55415108e+01 -1.14460151e+02 42 -7.11935616e+01 3.12280231e+01 4.34628052e+01 | -7.11935616e+01 3.12280231e+01 4.34628052e+01 43 -2.96387867e+01 2.36630194e+01 -2.15927771e+01 | -2.96387867e+01 2.36630194e+01 -2.15927771e+01 44 6.85873955e+01 6.32041066e+01 -1.64145782e+02 | 6.85873955e+01 6.32041066e+01 -1.64145782e+02 45 1.94656982e+01 2.34042321e+01 -9.12329086e+01 | 1.94656982e+01 2.34042321e+01 -9.12329086e+01 46 2.62644567e+01 5.64848229e+01 -5.55935935e+01 | 2.62644567e+01 5.64848229e+01 -5.55935935e+01 47 -4.40456605e+00 3.71951472e+01 -1.90715796e+01 | -4.40456605e+00 3.71951472e+01 -1.90715796e+01 48 4.55471430e+01 -3.25134038e+01 -5.19228358e+01 | 4.55471430e+01 -3.25134038e+01 -5.19228358e+01 49 4.10628521e+01 -1.64415768e+00 6.73261995e+01 | 4.10628521e+01 -1.64415768e+00 6.73261995e+01 50 2.26338843e+01 1.90281715e+01 6.39822720e+01 | 2.26338843e+01 1.90281715e+01 6.39822720e+01 51 5.94186897e+01 6.28091440e+01 1.50788446e+02 | 5.94186897e+01 6.28091440e+01 1.50788446e+02 52 -7.06854619e+01 -2.39556164e+01 1.86931532e+01 | -7.06854619e+01 -2.39556164e+01 1.86931532e+01 53 1.54911004e+01 -5.17270917e+00 3.94866389e+01 | 1.54911004e+01 -5.17270917e+00 3.94866389e+01 54 -4.33642313e+01 1.60579835e+00 1.66696914e+02 | -4.33642313e+01 1.60579835e+00 1.66696914e+02 55 -7.31311671e+01 4.22750855e-01 1.05327423e+02 | -7.31311671e+01 4.22750855e-01 1.05327423e+02 56 3.64554544e+01 4.84452314e+01 4.63711808e+01 | 3.64554544e+01 4.84452314e+01 4.63711808e+01 57 2.80321513e+01 -1.93118832e+01 3.92169897e+01 | 2.80321513e+01 -1.93118832e+01 3.92169897e+01 58 -1.40723349e+01 -1.59907153e+01 8.91152980e+01 | -1.40723349e+01 -1.59907153e+01 8.91152980e+01 59 3.50385401e+01 -4.81775992e+01 6.77931049e+01 | 3.50385401e+01 -4.81775992e+01 6.77931049e+01 60 -2.34544924e+01 8.41842539e+00 6.00472010e+01 | -2.34544924e+01 8.41842539e+00 6.00472010e+01 61 2.18498031e+01 -3.79334756e+01 1.44004798e+01 | 2.18498031e+01 -3.79334756e+01 1.44004798e+01 62 1.89633614e+01 -5.00348640e+00 8.97268765e+01 | 1.89633614e+01 -5.00348640e+00 8.97268765e+01 63 -3.50809168e+01 9.42415827e+00 1.06744826e+02 | -3.50809168e+01 9.42415827e+00 1.06744826e+02 64 -2.64266127e+01 1.79325629e+01 -6.57807990e+01 | -2.64266127e+01 1.79325629e+01 -6.57807990e+01 65 -3.34353281e+01 -5.30685171e+01 -1.19534893e+02 | -3.34353281e+01 -5.30685171e+01 -1.19534893e+02 66 1.55279950e+01 -3.96770886e+01 -1.23297183e+01 | 1.55279950e+01 -3.96770886e+01 -1.23297183e+01 67 2.48275301e+01 4.31251027e+01 -4.96700161e+01 | 2.48275301e+01 4.31251027e+01 -4.96700161e+01 68 1.80557259e+01 -2.53520620e+01 -9.86793146e+01 | 1.80557259e+01 -2.53520620e+01 -9.86793146e+01 69 1.26102872e+00 -1.63857589e+01 -1.10572375e+02 | 1.26102872e+00 -1.63857589e+01 -1.10572375e+02 70 -5.04272482e+01 -8.31705560e+01 -7.30487362e+01 | -5.04272482e+01 -8.31705560e+01 -7.30487362e+01 71 2.30266549e+00 -5.64240535e+01 -2.00019319e+01 | 2.30266549e+00 -5.64240535e+01 -2.00019319e+01 72 -3.04145595e+01 1.84887521e+00 -1.01542398e+02 | -3.04145595e+01 1.84887521e+00 -1.01542398e+02 73 4.94379188e+00 1.55415108e+01 -1.14460151e+02 | 4.94379188e+00 1.55415108e+01 -1.14460151e+02 74 -7.11935616e+01 3.12280231e+01 4.34628052e+01 | -7.11935616e+01 3.12280231e+01 4.34628052e+01 75 -2.96387867e+01 2.36630194e+01 -2.15927771e+01 | -2.96387867e+01 2.36630194e+01 -2.15927771e+01 76 6.85873955e+01 6.32041066e+01 -1.64145782e+02 | 6.85873955e+01 6.32041066e+01 -1.64145782e+02 77 1.94656982e+01 2.34042321e+01 -9.12329086e+01 | 1.94656982e+01 2.34042321e+01 -9.12329086e+01 78 2.62644567e+01 5.64848229e+01 -5.55935935e+01 | 2.62644567e+01 5.64848229e+01 -5.55935935e+01 79 -4.40456605e+00 3.71951472e+01 -1.90715796e+01 | -4.40456605e+00 3.71951472e+01 -1.90715796e+01 80 4.55471430e+01 -3.25134038e+01 -5.19228358e+01 | 4.55471430e+01 -3.25134038e+01 -5.19228358e+01 81 4.10628521e+01 -1.64415768e+00 6.73261995e+01 | 4.10628521e+01 -1.64415768e+00 6.73261995e+01 82 2.26338843e+01 1.90281715e+01 6.39822720e+01 | 2.26338843e+01 1.90281715e+01 6.39822720e+01 83 5.94186897e+01 6.28091440e+01 1.50788446e+02 | 5.94186897e+01 6.28091440e+01 1.50788446e+02 84 -7.06854619e+01 -2.39556164e+01 1.86931532e+01 | -7.06854619e+01 -2.39556164e+01 1.86931532e+01 85 1.54911004e+01 -5.17270917e+00 3.94866389e+01 | 1.54911004e+01 -5.17270917e+00 3.94866389e+01 86 -4.33642313e+01 1.60579835e+00 1.66696914e+02 | -4.33642313e+01 1.60579835e+00 1.66696914e+02 87 -7.31311671e+01 4.22750855e-01 1.05327423e+02 | -7.31311671e+01 4.22750855e-01 1.05327423e+02 88 3.64554544e+01 4.84452314e+01 4.63711808e+01 | 3.64554544e+01 4.84452314e+01 4.63711808e+01 89 2.80321513e+01 -1.93118832e+01 3.92169897e+01 | 2.80321513e+01 -1.93118832e+01 3.92169897e+01 90 -1.40723349e+01 -1.59907153e+01 8.91152980e+01 | -1.40723349e+01 -1.59907153e+01 8.91152980e+01 91 3.50385401e+01 -4.81775992e+01 6.77931049e+01 | 3.50385401e+01 -4.81775992e+01 6.77931049e+01 92 -2.34544924e+01 8.41842539e+00 6.00472010e+01 | -2.34544924e+01 8.41842539e+00 6.00472010e+01 93 2.18498031e+01 -3.79334756e+01 1.44004798e+01 | 2.18498031e+01 -3.79334756e+01 1.44004798e+01 94 1.89633614e+01 -5.00348640e+00 8.97268765e+01 | 1.89633614e+01 -5.00348640e+00 8.97268765e+01 95 -3.50809168e+01 9.42415827e+00 1.06744826e+02 | -3.50809168e+01 9.42415827e+00 1.06744826e+02 96 -2.64266127e+01 1.79325629e+01 -6.57807990e+01 | -2.64266127e+01 1.79325629e+01 -6.57807990e+01 97 -3.34353281e+01 -5.30685171e+01 -1.19534893e+02 | -3.34353281e+01 -5.30685171e+01 -1.19534893e+02 98 1.55279950e+01 -3.96770886e+01 -1.23297183e+01 | 1.55279950e+01 -3.96770886e+01 -1.23297183e+01 99 2.48275301e+01 4.31251027e+01 -4.96700161e+01 | 2.48275301e+01 4.31251027e+01 -4.96700161e+01 100 1.80557259e+01 -2.53520620e+01 -9.86793146e+01 | 1.80557259e+01 -2.53520620e+01 -9.86793146e+01 101 1.26102872e+00 -1.63857589e+01 -1.10572375e+02 | 1.26102872e+00 -1.63857589e+01 -1.10572375e+02 102 -5.04272482e+01 -8.31705560e+01 -7.30487362e+01 | -5.04272482e+01 -8.31705560e+01 -7.30487362e+01 103 2.30266549e+00 -5.64240535e+01 -2.00019319e+01 | 2.30266549e+00 -5.64240535e+01 -2.00019319e+01 104 -3.04145595e+01 1.84887521e+00 -1.01542398e+02 | -3.04145595e+01 1.84887521e+00 -1.01542398e+02 105 4.94379188e+00 1.55415108e+01 -1.14460151e+02 | 4.94379188e+00 1.55415108e+01 -1.14460151e+02 106 -7.11935616e+01 3.12280231e+01 4.34628052e+01 | -7.11935616e+01 3.12280231e+01 4.34628052e+01 107 -2.96387867e+01 2.36630194e+01 -2.15927771e+01 | -2.96387867e+01 2.36630194e+01 -2.15927771e+01 108 6.85873955e+01 6.32041066e+01 -1.64145782e+02 | 6.85873955e+01 6.32041066e+01 -1.64145782e+02 109 1.94656982e+01 2.34042321e+01 -9.12329086e+01 | 1.94656982e+01 2.34042321e+01 -9.12329086e+01 110 2.62644567e+01 5.64848229e+01 -5.55935935e+01 | 2.62644567e+01 5.64848229e+01 -5.55935935e+01 111 -4.40456605e+00 3.71951472e+01 -1.90715796e+01 | -4.40456605e+00 3.71951472e+01 -1.90715796e+01 112 4.55471430e+01 -3.25134038e+01 -5.19228358e+01 | 4.55471430e+01 -3.25134038e+01 -5.19228358e+01 113 4.10628521e+01 -1.64415768e+00 6.73261995e+01 | 4.10628521e+01 -1.64415768e+00 6.73261995e+01 114 2.26338843e+01 1.90281715e+01 6.39822720e+01 | 2.26338843e+01 1.90281715e+01 6.39822720e+01 115 5.94186897e+01 6.28091440e+01 1.50788446e+02 | 5.94186897e+01 6.28091440e+01 1.50788446e+02 116 -7.06854619e+01 -2.39556164e+01 1.86931532e+01 | -7.06854619e+01 -2.39556164e+01 1.86931532e+01 117 1.54911004e+01 -5.17270917e+00 3.94866389e+01 | 1.54911004e+01 -5.17270917e+00 3.94866389e+01 118 -4.33642313e+01 1.60579835e+00 1.66696914e+02 | -4.33642313e+01 1.60579835e+00 1.66696914e+02 119 -7.31311671e+01 4.22750855e-01 1.05327423e+02 | -7.31311671e+01 4.22750855e-01 1.05327423e+02 120 3.64554544e+01 4.84452314e+01 4.63711808e+01 | 3.64554544e+01 4.84452314e+01 4.63711808e+01 121 2.80321513e+01 -1.93118832e+01 3.92169897e+01 | 2.80321513e+01 -1.93118832e+01 3.92169897e+01 122 -1.40723349e+01 -1.59907153e+01 8.91152980e+01 | -1.40723349e+01 -1.59907153e+01 8.91152980e+01 123 3.50385401e+01 -4.81775992e+01 6.77931049e+01 | 3.50385401e+01 -4.81775992e+01 6.77931049e+01 124 -2.34544924e+01 8.41842539e+00 6.00472010e+01 | -2.34544924e+01 8.41842539e+00 6.00472010e+01 125 2.18498031e+01 -3.79334756e+01 1.44004798e+01 | 2.18498031e+01 -3.79334756e+01 1.44004798e+01 126 1.89633614e+01 -5.00348640e+00 8.97268765e+01 | 1.89633614e+01 -5.00348640e+00 8.97268765e+01 127 -3.50809168e+01 9.42415827e+00 1.06744826e+02 | -3.50809168e+01 9.42415827e+00 1.06744826e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = TFT (Configuration in file "config-CdHgSSeTeZn-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)) = 7412.052768163889 2^p V(r_1,...,r_N) = 7412.052768163892 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 1.72871916e+01 -1.19056007e+02 1.58040697e+01 | 1.72871916e+01 -1.19056007e+02 1.58040697e+01 1 -2.57105402e+01 4.55499096e+01 -3.76456794e+01 | -2.57105402e+01 4.55499096e+01 -3.76456794e+01 2 -1.63000315e+01 -9.64871253e+01 2.10904552e+01 | -1.63000315e+01 -9.64871253e+01 2.10904552e+01 3 -4.62405438e+01 -1.98276466e+01 2.37000665e+01 | -4.62405438e+01 -1.98276466e+01 2.37000665e+01 4 3.29612937e+01 -1.73558582e+02 -1.66062521e+01 | 3.29612937e+01 -1.73558582e+02 -1.66062521e+01 5 -1.66332417e+01 2.59177046e+01 3.31061418e+00 | -1.66332417e+01 2.59177046e+01 3.31061418e+00 6 4.58374207e+01 -1.17845192e+02 5.25536888e+01 | 4.58374207e+01 -1.17845192e+02 5.25536888e+01 7 4.88663237e+01 -1.30812696e+01 -6.04350564e+00 | 4.88663237e+01 -1.30812696e+01 -6.04350564e+00 8 -5.64153652e-01 2.02054141e+00 3.10868094e+01 | -5.64153652e-01 2.02054141e+00 3.10868094e+01 9 -9.70947278e-01 5.20197074e+01 -1.43779269e+01 | -9.70947278e-01 5.20197074e+01 -1.43779269e+01 10 2.70968175e+01 6.58220837e+01 -7.89421829e+01 | 2.70968175e+01 6.58220837e+01 -7.89421829e+01 11 -7.71718633e+00 9.30276284e+01 -3.29046644e+01 | -7.71718633e+00 9.30276284e+01 -3.29046644e+01 12 6.14494577e+00 4.58428932e+01 -1.90739075e+01 | 6.14494577e+00 4.58428932e+01 -1.90739075e+01 13 -1.12488309e+01 5.20559735e+01 -4.83989424e+00 | -1.12488309e+01 5.20559735e+01 -4.83989424e+00 14 1.68840284e+01 4.08063067e+01 -2.66210079e+01 | 1.68840284e+01 4.08063067e+01 -2.66210079e+01 15 2.33947684e+01 9.24356829e+01 -3.30864901e+01 | 2.33947684e+01 9.24356829e+01 -3.30864901e+01 16 -1.25266657e+01 -9.43938428e+01 2.14452122e+01 | -1.25266657e+01 -9.43938428e+01 2.14452122e+01 17 -3.08190358e+01 -2.55620287e+01 3.51620824e+01 | -3.08190358e+01 -2.55620287e+01 3.51620824e+01 18 9.98519616e+00 -7.26242976e+01 -5.27723928e+01 | 9.98519616e+00 -7.26242976e+01 -5.27723928e+01 19 2.61973958e+01 1.43670605e+01 -2.38064474e+01 | 2.61973958e+01 1.43670605e+01 -2.38064474e+01 20 3.56036378e+01 -1.27405516e+02 4.86219140e+01 | 3.56036378e+01 -1.27405516e+02 4.86219140e+01 21 -8.41591533e+00 -2.34587684e+01 -2.40437681e+01 | -8.41591533e+00 -2.34587684e+01 -2.40437681e+01 22 -1.94938807e+01 -1.13361507e+02 -2.77165061e+01 | -1.94938807e+01 -1.13361507e+02 -2.77165061e+01 23 -2.26631711e+01 -3.61786291e+00 -2.92483091e+01 | -2.26631711e+01 -3.61786291e+00 -2.92483091e+01 24 -9.68181996e+01 3.81792265e+01 4.38516990e+01 | -9.68181996e+01 3.81792265e+01 4.38516990e+01 25 1.43592760e+00 1.09110057e+02 -8.79687269e+00 | 1.43592760e+00 1.09110057e+02 -8.79687269e+00 26 4.18142713e+01 -1.60483272e+01 4.39965637e+01 | 4.18142713e+01 -1.60483272e+01 4.39965637e+01 27 -2.72222031e+01 1.00635226e+02 1.54072497e+01 | -2.72222031e+01 1.00635226e+02 1.54072497e+01 28 5.04466843e+00 4.82527070e+01 3.67827739e+01 | 5.04466843e+00 4.82527070e+01 3.67827739e+01 29 1.29419095e+01 8.00492828e+01 1.27937402e+01 | 1.29419095e+01 8.00492828e+01 1.27937402e+01 30 -3.45991197e+01 4.19395701e+01 1.62941716e+01 | -3.45991197e+01 4.19395701e+01 1.62941716e+01 31 2.64478701e+01 6.82964118e+01 1.46246970e+01 | 2.64478701e+01 6.82964118e+01 1.46246970e+01 32 1.72871916e+01 -1.19056007e+02 1.58040697e+01 | 1.72871916e+01 -1.19056007e+02 1.58040697e+01 33 -2.57105402e+01 4.55499096e+01 -3.76456794e+01 | -2.57105402e+01 4.55499096e+01 -3.76456794e+01 34 -1.63000315e+01 -9.64871253e+01 2.10904552e+01 | -1.63000315e+01 -9.64871253e+01 2.10904552e+01 35 -4.62405438e+01 -1.98276466e+01 2.37000665e+01 | -4.62405438e+01 -1.98276466e+01 2.37000665e+01 36 3.29612937e+01 -1.73558582e+02 -1.66062521e+01 | 3.29612937e+01 -1.73558582e+02 -1.66062521e+01 37 -1.66332417e+01 2.59177046e+01 3.31061418e+00 | -1.66332417e+01 2.59177046e+01 3.31061418e+00 38 4.58374207e+01 -1.17845192e+02 5.25536888e+01 | 4.58374207e+01 -1.17845192e+02 5.25536888e+01 39 4.88663237e+01 -1.30812696e+01 -6.04350564e+00 | 4.88663237e+01 -1.30812696e+01 -6.04350564e+00 40 -5.64153652e-01 2.02054141e+00 3.10868094e+01 | -5.64153652e-01 2.02054141e+00 3.10868094e+01 41 -9.70947278e-01 5.20197074e+01 -1.43779269e+01 | -9.70947278e-01 5.20197074e+01 -1.43779269e+01 42 2.70968175e+01 6.58220837e+01 -7.89421829e+01 | 2.70968175e+01 6.58220837e+01 -7.89421829e+01 43 -7.71718633e+00 9.30276284e+01 -3.29046644e+01 | -7.71718633e+00 9.30276284e+01 -3.29046644e+01 44 6.14494577e+00 4.58428932e+01 -1.90739075e+01 | 6.14494577e+00 4.58428932e+01 -1.90739075e+01 45 -1.12488309e+01 5.20559735e+01 -4.83989424e+00 | -1.12488309e+01 5.20559735e+01 -4.83989424e+00 46 1.68840284e+01 4.08063067e+01 -2.66210079e+01 | 1.68840284e+01 4.08063067e+01 -2.66210079e+01 47 2.33947684e+01 9.24356829e+01 -3.30864901e+01 | 2.33947684e+01 9.24356829e+01 -3.30864901e+01 48 -1.25266657e+01 -9.43938428e+01 2.14452122e+01 | -1.25266657e+01 -9.43938428e+01 2.14452122e+01 49 -3.08190358e+01 -2.55620287e+01 3.51620824e+01 | -3.08190358e+01 -2.55620287e+01 3.51620824e+01 50 9.98519616e+00 -7.26242976e+01 -5.27723928e+01 | 9.98519616e+00 -7.26242976e+01 -5.27723928e+01 51 2.61973958e+01 1.43670605e+01 -2.38064474e+01 | 2.61973958e+01 1.43670605e+01 -2.38064474e+01 52 3.56036378e+01 -1.27405516e+02 4.86219140e+01 | 3.56036378e+01 -1.27405516e+02 4.86219140e+01 53 -8.41591533e+00 -2.34587684e+01 -2.40437681e+01 | -8.41591533e+00 -2.34587684e+01 -2.40437681e+01 54 -1.94938807e+01 -1.13361507e+02 -2.77165061e+01 | -1.94938807e+01 -1.13361507e+02 -2.77165061e+01 55 -2.26631711e+01 -3.61786291e+00 -2.92483091e+01 | -2.26631711e+01 -3.61786291e+00 -2.92483091e+01 56 -9.68181996e+01 3.81792265e+01 4.38516990e+01 | -9.68181996e+01 3.81792265e+01 4.38516990e+01 57 1.43592760e+00 1.09110057e+02 -8.79687269e+00 | 1.43592760e+00 1.09110057e+02 -8.79687269e+00 58 4.18142713e+01 -1.60483272e+01 4.39965637e+01 | 4.18142713e+01 -1.60483272e+01 4.39965637e+01 59 -2.72222031e+01 1.00635226e+02 1.54072497e+01 | -2.72222031e+01 1.00635226e+02 1.54072497e+01 60 5.04466843e+00 4.82527070e+01 3.67827739e+01 | 5.04466843e+00 4.82527070e+01 3.67827739e+01 61 1.29419095e+01 8.00492828e+01 1.27937402e+01 | 1.29419095e+01 8.00492828e+01 1.27937402e+01 62 -3.45991197e+01 4.19395701e+01 1.62941716e+01 | -3.45991197e+01 4.19395701e+01 1.62941716e+01 63 2.64478701e+01 6.82964118e+01 1.46246970e+01 | 2.64478701e+01 6.82964118e+01 1.46246970e+01 64 1.72871916e+01 -1.19056007e+02 1.58040697e+01 | 1.72871916e+01 -1.19056007e+02 1.58040697e+01 65 -2.57105402e+01 4.55499096e+01 -3.76456794e+01 | -2.57105402e+01 4.55499096e+01 -3.76456794e+01 66 -1.63000315e+01 -9.64871253e+01 2.10904552e+01 | -1.63000315e+01 -9.64871253e+01 2.10904552e+01 67 -4.62405438e+01 -1.98276466e+01 2.37000665e+01 | -4.62405438e+01 -1.98276466e+01 2.37000665e+01 68 3.29612937e+01 -1.73558582e+02 -1.66062521e+01 | 3.29612937e+01 -1.73558582e+02 -1.66062521e+01 69 -1.66332417e+01 2.59177046e+01 3.31061418e+00 | -1.66332417e+01 2.59177046e+01 3.31061418e+00 70 4.58374207e+01 -1.17845192e+02 5.25536888e+01 | 4.58374207e+01 -1.17845192e+02 5.25536888e+01 71 4.88663237e+01 -1.30812696e+01 -6.04350564e+00 | 4.88663237e+01 -1.30812696e+01 -6.04350564e+00 72 -5.64153652e-01 2.02054141e+00 3.10868094e+01 | -5.64153652e-01 2.02054141e+00 3.10868094e+01 73 -9.70947278e-01 5.20197074e+01 -1.43779269e+01 | -9.70947278e-01 5.20197074e+01 -1.43779269e+01 74 2.70968175e+01 6.58220837e+01 -7.89421829e+01 | 2.70968175e+01 6.58220837e+01 -7.89421829e+01 75 -7.71718633e+00 9.30276284e+01 -3.29046644e+01 | -7.71718633e+00 9.30276284e+01 -3.29046644e+01 76 6.14494577e+00 4.58428932e+01 -1.90739075e+01 | 6.14494577e+00 4.58428932e+01 -1.90739075e+01 77 -1.12488309e+01 5.20559735e+01 -4.83989424e+00 | -1.12488309e+01 5.20559735e+01 -4.83989424e+00 78 1.68840284e+01 4.08063067e+01 -2.66210079e+01 | 1.68840284e+01 4.08063067e+01 -2.66210079e+01 79 2.33947684e+01 9.24356829e+01 -3.30864901e+01 | 2.33947684e+01 9.24356829e+01 -3.30864901e+01 80 -1.25266657e+01 -9.43938428e+01 2.14452122e+01 | -1.25266657e+01 -9.43938428e+01 2.14452122e+01 81 -3.08190358e+01 -2.55620287e+01 3.51620824e+01 | -3.08190358e+01 -2.55620287e+01 3.51620824e+01 82 9.98519616e+00 -7.26242976e+01 -5.27723928e+01 | 9.98519616e+00 -7.26242976e+01 -5.27723928e+01 83 2.61973958e+01 1.43670605e+01 -2.38064474e+01 | 2.61973958e+01 1.43670605e+01 -2.38064474e+01 84 3.56036378e+01 -1.27405516e+02 4.86219140e+01 | 3.56036378e+01 -1.27405516e+02 4.86219140e+01 85 -8.41591533e+00 -2.34587684e+01 -2.40437681e+01 | -8.41591533e+00 -2.34587684e+01 -2.40437681e+01 86 -1.94938807e+01 -1.13361507e+02 -2.77165061e+01 | -1.94938807e+01 -1.13361507e+02 -2.77165061e+01 87 -2.26631711e+01 -3.61786291e+00 -2.92483091e+01 | -2.26631711e+01 -3.61786291e+00 -2.92483091e+01 88 -9.68181996e+01 3.81792265e+01 4.38516990e+01 | -9.68181996e+01 3.81792265e+01 4.38516990e+01 89 1.43592760e+00 1.09110057e+02 -8.79687269e+00 | 1.43592760e+00 1.09110057e+02 -8.79687269e+00 90 4.18142713e+01 -1.60483272e+01 4.39965637e+01 | 4.18142713e+01 -1.60483272e+01 4.39965637e+01 91 -2.72222031e+01 1.00635226e+02 1.54072497e+01 | -2.72222031e+01 1.00635226e+02 1.54072497e+01 92 5.04466843e+00 4.82527070e+01 3.67827739e+01 | 5.04466843e+00 4.82527070e+01 3.67827739e+01 93 1.29419095e+01 8.00492828e+01 1.27937402e+01 | 1.29419095e+01 8.00492828e+01 1.27937402e+01 94 -3.45991197e+01 4.19395701e+01 1.62941716e+01 | -3.45991197e+01 4.19395701e+01 1.62941716e+01 95 2.64478701e+01 6.82964118e+01 1.46246970e+01 | 2.64478701e+01 6.82964118e+01 1.46246970e+01 96 1.72871916e+01 -1.19056007e+02 1.58040697e+01 | 1.72871916e+01 -1.19056007e+02 1.58040697e+01 97 -2.57105402e+01 4.55499096e+01 -3.76456794e+01 | -2.57105402e+01 4.55499096e+01 -3.76456794e+01 98 -1.63000315e+01 -9.64871253e+01 2.10904552e+01 | -1.63000315e+01 -9.64871253e+01 2.10904552e+01 99 -4.62405438e+01 -1.98276466e+01 2.37000665e+01 | -4.62405438e+01 -1.98276466e+01 2.37000665e+01 100 3.29612937e+01 -1.73558582e+02 -1.66062521e+01 | 3.29612937e+01 -1.73558582e+02 -1.66062521e+01 101 -1.66332417e+01 2.59177046e+01 3.31061418e+00 | -1.66332417e+01 2.59177046e+01 3.31061418e+00 102 4.58374207e+01 -1.17845192e+02 5.25536888e+01 | 4.58374207e+01 -1.17845192e+02 5.25536888e+01 103 4.88663237e+01 -1.30812696e+01 -6.04350564e+00 | 4.88663237e+01 -1.30812696e+01 -6.04350564e+00 104 -5.64153652e-01 2.02054141e+00 3.10868094e+01 | -5.64153652e-01 2.02054141e+00 3.10868094e+01 105 -9.70947278e-01 5.20197074e+01 -1.43779269e+01 | -9.70947278e-01 5.20197074e+01 -1.43779269e+01 106 2.70968175e+01 6.58220837e+01 -7.89421829e+01 | 2.70968175e+01 6.58220837e+01 -7.89421829e+01 107 -7.71718633e+00 9.30276284e+01 -3.29046644e+01 | -7.71718633e+00 9.30276284e+01 -3.29046644e+01 108 6.14494577e+00 4.58428932e+01 -1.90739075e+01 | 6.14494577e+00 4.58428932e+01 -1.90739075e+01 109 -1.12488309e+01 5.20559735e+01 -4.83989424e+00 | -1.12488309e+01 5.20559735e+01 -4.83989424e+00 110 1.68840284e+01 4.08063067e+01 -2.66210079e+01 | 1.68840284e+01 4.08063067e+01 -2.66210079e+01 111 2.33947684e+01 9.24356829e+01 -3.30864901e+01 | 2.33947684e+01 9.24356829e+01 -3.30864901e+01 112 -1.25266657e+01 -9.43938428e+01 2.14452122e+01 | -1.25266657e+01 -9.43938428e+01 2.14452122e+01 113 -3.08190358e+01 -2.55620287e+01 3.51620824e+01 | -3.08190358e+01 -2.55620287e+01 3.51620824e+01 114 9.98519616e+00 -7.26242976e+01 -5.27723928e+01 | 9.98519616e+00 -7.26242976e+01 -5.27723928e+01 115 2.61973958e+01 1.43670605e+01 -2.38064474e+01 | 2.61973958e+01 1.43670605e+01 -2.38064474e+01 116 3.56036378e+01 -1.27405516e+02 4.86219140e+01 | 3.56036378e+01 -1.27405516e+02 4.86219140e+01 117 -8.41591533e+00 -2.34587684e+01 -2.40437681e+01 | -8.41591533e+00 -2.34587684e+01 -2.40437681e+01 118 -1.94938807e+01 -1.13361507e+02 -2.77165061e+01 | -1.94938807e+01 -1.13361507e+02 -2.77165061e+01 119 -2.26631711e+01 -3.61786291e+00 -2.92483091e+01 | -2.26631711e+01 -3.61786291e+00 -2.92483091e+01 120 -9.68181996e+01 3.81792265e+01 4.38516990e+01 | -9.68181996e+01 3.81792265e+01 4.38516990e+01 121 1.43592760e+00 1.09110057e+02 -8.79687269e+00 | 1.43592760e+00 1.09110057e+02 -8.79687269e+00 122 4.18142713e+01 -1.60483272e+01 4.39965637e+01 | 4.18142713e+01 -1.60483272e+01 4.39965637e+01 123 -2.72222031e+01 1.00635226e+02 1.54072497e+01 | -2.72222031e+01 1.00635226e+02 1.54072497e+01 124 5.04466843e+00 4.82527070e+01 3.67827739e+01 | 5.04466843e+00 4.82527070e+01 3.67827739e+01 125 1.29419095e+01 8.00492828e+01 1.27937402e+01 | 1.29419095e+01 8.00492828e+01 1.27937402e+01 126 -3.45991197e+01 4.19395701e+01 1.62941716e+01 | -3.45991197e+01 4.19395701e+01 1.62941716e+01 127 2.64478701e+01 6.82964118e+01 1.46246970e+01 | 2.64478701e+01 6.82964118e+01 1.46246970e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = TFF (Configuration in file "config-CdHgSSeTeZn-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)) = 3328.052736659565 2^p V(r_1,...,r_N) = 3328.0527366595597 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 -8.56894245e+00 -3.79749268e+01 -4.10273557e+01 | -8.56894245e+00 -3.79749268e+01 -4.10273557e+01 1 -6.32647596e+01 -5.04437520e+01 -1.81400740e+02 | -6.32647596e+01 -5.04437520e+01 -1.81400740e+02 2 -1.68046827e+01 -1.19250057e+02 -4.75847584e+01 | -1.68046827e+01 -1.19250057e+02 -4.75847584e+01 3 -8.46100934e+01 -2.28851352e+01 -6.04981345e+01 | -8.46100934e+01 -2.28851352e+01 -6.04981345e+01 4 1.15209750e+01 -6.62180262e+01 -5.48294497e+01 | 1.15209750e+01 -6.62180262e+01 -5.48294497e+01 5 2.73315468e+01 -2.49438417e+01 -8.96689450e+01 | 2.73315468e+01 -2.49438417e+01 -8.96689450e+01 6 4.76635336e+01 -1.59164654e+02 -3.79260839e+01 | 4.76635336e+01 -1.59164654e+02 -3.79260839e+01 7 4.98910876e+01 -4.22350265e+01 -8.27767067e+01 | 4.98910876e+01 -4.22350265e+01 -8.27767067e+01 8 -2.56696670e+01 2.42679973e+01 -9.51591781e+01 | -2.56696670e+01 2.42679973e+01 -9.51591781e+01 9 1.32637228e+01 7.35590895e+01 -6.32570678e+01 | 1.32637228e+01 7.35590895e+01 -6.32570678e+01 10 -4.98449859e+01 7.49431317e+01 -6.32715983e+01 | -4.98449859e+01 7.49431317e+01 -6.32715983e+01 11 -1.72958256e+01 6.32855291e+01 8.92398452e-01 | -1.72958256e+01 6.32855291e+01 8.92398452e-01 12 3.10742768e+01 5.31819704e+01 -1.45408403e+02 | 3.10742768e+01 5.31819704e+01 -1.45408403e+02 13 3.56846059e+00 3.63829184e+01 -3.45505095e+01 | 3.56846059e+00 3.63829184e+01 -3.45505095e+01 14 7.03396972e+01 8.39155648e+01 -3.76179679e+01 | 7.03396972e+01 8.39155648e+01 -3.76179679e+01 15 2.89034478e+01 8.00806312e+01 -2.36336898e+00 | 2.89034478e+01 8.00806312e+01 -2.36336898e+00 16 -3.88608075e+01 -1.36454842e+02 -2.02163469e+01 | -3.88608075e+01 -1.36454842e+02 -2.02163469e+01 17 -6.50609397e+01 -5.70744641e+01 5.44144712e+01 | -6.50609397e+01 -5.70744641e+01 5.44144712e+01 18 4.18413897e+01 -1.22587565e+02 1.38537835e+02 | 4.18413897e+01 -1.22587565e+02 1.38537835e+02 19 -7.17952938e+01 1.25404604e+01 1.12834377e+02 | -7.17952938e+01 1.25404604e+01 1.12834377e+02 20 -3.25646671e+01 -1.77614753e+02 3.91242584e+00 | -3.25646671e+01 -1.77614753e+02 3.91242584e+00 21 6.99627269e+01 3.56327475e+01 1.28494093e+01 | 6.99627269e+01 3.56327475e+01 1.28494093e+01 22 5.04838878e+01 -1.09051929e+02 1.61424212e+02 | 5.04838878e+01 -1.09051929e+02 1.61424212e+02 23 4.07630100e+01 -3.24343458e+01 1.36729212e+02 | 4.07630100e+01 -3.24343458e+01 1.36729212e+02 24 -3.00350687e+01 8.54179150e+01 3.95415614e+01 | -3.00350687e+01 8.54179150e+01 3.95415614e+01 25 -2.79550225e+01 1.36378787e+02 2.08005295e+01 | -2.79550225e+01 1.36378787e+02 2.08005295e+01 26 -5.78031697e+01 7.79481752e+01 1.36326534e+02 | -5.78031697e+01 7.79481752e+01 1.36326534e+02 27 -2.04013300e+01 5.13374955e+01 3.57258843e+01 | -2.04013300e+01 5.13374955e+01 3.57258843e+01 28 6.31871243e+01 1.01774915e+02 4.61996643e+01 | 6.31871243e+01 1.01774915e+02 4.61996643e+01 29 1.16742215e+01 8.18859708e+01 4.76092981e+00 | 1.16742215e+01 8.18859708e+01 4.76092981e+00 30 2.13490524e+01 2.48643362e+01 9.57495264e+01 | 2.13490524e+01 2.48643362e+01 9.57495264e+01 31 2.77170948e+01 6.09356848e+01 5.68576454e+01 | 2.77170948e+01 6.09356848e+01 5.68576454e+01 32 -8.56894245e+00 -3.79749268e+01 -4.10273557e+01 | -8.56894245e+00 -3.79749268e+01 -4.10273557e+01 33 -6.32647596e+01 -5.04437520e+01 -1.81400740e+02 | -6.32647596e+01 -5.04437520e+01 -1.81400740e+02 34 -1.68046827e+01 -1.19250057e+02 -4.75847584e+01 | -1.68046827e+01 -1.19250057e+02 -4.75847584e+01 35 -8.46100934e+01 -2.28851352e+01 -6.04981345e+01 | -8.46100934e+01 -2.28851352e+01 -6.04981345e+01 36 1.15209750e+01 -6.62180262e+01 -5.48294497e+01 | 1.15209750e+01 -6.62180262e+01 -5.48294497e+01 37 2.73315468e+01 -2.49438417e+01 -8.96689450e+01 | 2.73315468e+01 -2.49438417e+01 -8.96689450e+01 38 4.76635336e+01 -1.59164654e+02 -3.79260839e+01 | 4.76635336e+01 -1.59164654e+02 -3.79260839e+01 39 4.98910876e+01 -4.22350265e+01 -8.27767067e+01 | 4.98910876e+01 -4.22350265e+01 -8.27767067e+01 40 -2.56696670e+01 2.42679973e+01 -9.51591781e+01 | -2.56696670e+01 2.42679973e+01 -9.51591781e+01 41 1.32637228e+01 7.35590895e+01 -6.32570678e+01 | 1.32637228e+01 7.35590895e+01 -6.32570678e+01 42 -4.98449859e+01 7.49431317e+01 -6.32715983e+01 | -4.98449859e+01 7.49431317e+01 -6.32715983e+01 43 -1.72958256e+01 6.32855291e+01 8.92398452e-01 | -1.72958256e+01 6.32855291e+01 8.92398452e-01 44 3.10742768e+01 5.31819704e+01 -1.45408403e+02 | 3.10742768e+01 5.31819704e+01 -1.45408403e+02 45 3.56846059e+00 3.63829184e+01 -3.45505095e+01 | 3.56846059e+00 3.63829184e+01 -3.45505095e+01 46 7.03396972e+01 8.39155648e+01 -3.76179679e+01 | 7.03396972e+01 8.39155648e+01 -3.76179679e+01 47 2.89034478e+01 8.00806312e+01 -2.36336898e+00 | 2.89034478e+01 8.00806312e+01 -2.36336898e+00 48 -3.88608075e+01 -1.36454842e+02 -2.02163469e+01 | -3.88608075e+01 -1.36454842e+02 -2.02163469e+01 49 -6.50609397e+01 -5.70744641e+01 5.44144712e+01 | -6.50609397e+01 -5.70744641e+01 5.44144712e+01 50 4.18413897e+01 -1.22587565e+02 1.38537835e+02 | 4.18413897e+01 -1.22587565e+02 1.38537835e+02 51 -7.17952938e+01 1.25404604e+01 1.12834377e+02 | -7.17952938e+01 1.25404604e+01 1.12834377e+02 52 -3.25646671e+01 -1.77614753e+02 3.91242584e+00 | -3.25646671e+01 -1.77614753e+02 3.91242584e+00 53 6.99627269e+01 3.56327475e+01 1.28494093e+01 | 6.99627269e+01 3.56327475e+01 1.28494093e+01 54 5.04838878e+01 -1.09051929e+02 1.61424212e+02 | 5.04838878e+01 -1.09051929e+02 1.61424212e+02 55 4.07630100e+01 -3.24343458e+01 1.36729212e+02 | 4.07630100e+01 -3.24343458e+01 1.36729212e+02 56 -3.00350687e+01 8.54179150e+01 3.95415614e+01 | -3.00350687e+01 8.54179150e+01 3.95415614e+01 57 -2.79550225e+01 1.36378787e+02 2.08005295e+01 | -2.79550225e+01 1.36378787e+02 2.08005295e+01 58 -5.78031697e+01 7.79481752e+01 1.36326534e+02 | -5.78031697e+01 7.79481752e+01 1.36326534e+02 59 -2.04013300e+01 5.13374955e+01 3.57258843e+01 | -2.04013300e+01 5.13374955e+01 3.57258843e+01 60 6.31871243e+01 1.01774915e+02 4.61996643e+01 | 6.31871243e+01 1.01774915e+02 4.61996643e+01 61 1.16742215e+01 8.18859708e+01 4.76092981e+00 | 1.16742215e+01 8.18859708e+01 4.76092981e+00 62 2.13490524e+01 2.48643362e+01 9.57495264e+01 | 2.13490524e+01 2.48643362e+01 9.57495264e+01 63 2.77170948e+01 6.09356848e+01 5.68576454e+01 | 2.77170948e+01 6.09356848e+01 5.68576454e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = FTT (Configuration in file "config-CdHgSSeTeZn-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)) = 8251.266379834467 2^p V(r_1,...,r_N) = 8251.266379834506 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 -1.01559470e+02 2.34257059e+01 -3.62660537e+01 | -1.01559470e+02 2.34257059e+01 -3.62660537e+01 1 -3.48703120e+01 -1.10251476e+00 -4.51701558e+01 | -3.48703120e+01 -1.10251476e+00 -4.51701558e+01 2 -2.83100273e+01 -2.05209276e+01 1.25181052e+01 | -2.83100273e+01 -2.05209276e+01 1.25181052e+01 3 -1.31862490e+02 3.02748528e+01 1.47152284e+01 | -1.31862490e+02 3.02748528e+01 1.47152284e+01 4 5.15016733e+01 -2.14679252e+00 -5.88860244e+01 | 5.15016733e+01 -2.14679252e+00 -5.88860244e+01 5 1.04108133e+02 -4.00882856e+01 -1.82349001e+01 | 1.04108133e+02 -4.00882856e+01 -1.82349001e+01 6 1.18010018e+02 -2.63966574e+00 -5.04340113e+01 | 1.18010018e+02 -2.63966574e+00 -5.04340113e+01 7 5.79668863e+01 -3.04567593e+01 -2.96670030e+01 | 5.79668863e+01 -3.04567593e+01 -2.96670030e+01 8 -1.48626197e+02 -1.48051631e+01 2.36757408e+01 | -1.48626197e+02 -1.48051631e+01 2.36757408e+01 9 1.17286949e+00 -1.51182734e+00 -1.74459048e+01 | 1.17286949e+00 -1.51182734e+00 -1.74459048e+01 10 -2.88432025e+01 4.51092329e+01 -1.26543205e+01 | -2.88432025e+01 4.51092329e+01 -1.26543205e+01 11 -1.49067604e+02 -2.91569510e+01 1.42368873e+01 | -1.49067604e+02 -2.91569510e+01 1.42368873e+01 12 3.48024081e+01 8.71752855e+00 3.61511531e+01 | 3.48024081e+01 8.71752855e+00 3.61511531e+01 13 8.37917313e+01 2.09774130e+01 -4.20806034e+01 | 8.37917313e+01 2.09774130e+01 -4.20806034e+01 14 1.24609299e+02 2.43238740e+01 2.17651027e+01 | 1.24609299e+02 2.43238740e+01 2.17651027e+01 15 3.82542334e+01 -5.43561056e+01 -2.38599730e+01 | 3.82542334e+01 -5.43561056e+01 -2.38599730e+01 16 -8.79267074e+01 8.00002192e+00 3.44836747e+01 | -8.79267074e+01 8.00002192e+00 3.44836747e+01 17 -2.17026532e+01 -2.50796893e+01 -3.97710702e+01 | -2.17026532e+01 -2.50796893e+01 -3.97710702e+01 18 -3.12236191e+01 2.74997054e+01 2.76135025e+01 | -3.12236191e+01 2.74997054e+01 2.76135025e+01 19 -1.21429849e+02 -5.08801513e+01 5.25091460e+01 | -1.21429849e+02 -5.08801513e+01 5.25091460e+01 20 3.12093834e+01 7.90367204e+00 7.12348562e+01 | 3.12093834e+01 7.90367204e+00 7.12348562e+01 21 8.89419719e+01 3.62904659e+01 -4.01405271e+00 | 8.89419719e+01 3.62904659e+01 -4.01405271e+00 22 7.71783639e+01 -3.27850841e+01 6.64346080e+01 | 7.71783639e+01 -3.27850841e+01 6.64346080e+01 23 3.13479094e+00 -7.42761236e+01 9.61820897e+01 | 3.13479094e+00 -7.42761236e+01 9.61820897e+01 24 -1.15013300e+02 -4.30890343e+00 -2.67718480e+01 | -1.15013300e+02 -4.30890343e+00 -2.67718480e+01 25 2.31010753e+01 3.89618637e+01 -6.09664679e+01 | 2.31010753e+01 3.89618637e+01 -6.09664679e+01 26 -3.43443795e+01 -3.09919919e+00 -4.21512901e+01 | -3.43443795e+01 -3.09919919e+00 -4.21512901e+01 27 -1.43858800e+02 2.34599392e+01 5.53198691e+01 | -1.43858800e+02 2.34599392e+01 5.53198691e+01 28 7.84416992e+01 8.53073440e+01 -1.02456024e+02 | 7.84416992e+01 8.53073440e+01 -1.02456024e+02 29 1.07440996e+02 -2.94724129e+01 4.43342885e+01 | 1.07440996e+02 -2.94724129e+01 4.43342885e+01 30 1.06472243e+02 1.60582968e+01 1.64851955e+01 | 1.06472243e+02 1.60582968e+01 1.64851955e+01 31 4.85008349e+01 2.03766403e+01 2.31702551e+01 | 4.85008349e+01 2.03766403e+01 2.31702551e+01 32 -1.01559470e+02 2.34257059e+01 -3.62660537e+01 | -1.01559470e+02 2.34257059e+01 -3.62660537e+01 33 -3.48703120e+01 -1.10251476e+00 -4.51701558e+01 | -3.48703120e+01 -1.10251476e+00 -4.51701558e+01 34 -2.83100273e+01 -2.05209276e+01 1.25181052e+01 | -2.83100273e+01 -2.05209276e+01 1.25181052e+01 35 -1.31862490e+02 3.02748528e+01 1.47152284e+01 | -1.31862490e+02 3.02748528e+01 1.47152284e+01 36 5.15016733e+01 -2.14679252e+00 -5.88860244e+01 | 5.15016733e+01 -2.14679252e+00 -5.88860244e+01 37 1.04108133e+02 -4.00882856e+01 -1.82349001e+01 | 1.04108133e+02 -4.00882856e+01 -1.82349001e+01 38 1.18010018e+02 -2.63966574e+00 -5.04340113e+01 | 1.18010018e+02 -2.63966574e+00 -5.04340113e+01 39 5.79668863e+01 -3.04567593e+01 -2.96670030e+01 | 5.79668863e+01 -3.04567593e+01 -2.96670030e+01 40 -1.48626197e+02 -1.48051631e+01 2.36757408e+01 | -1.48626197e+02 -1.48051631e+01 2.36757408e+01 41 1.17286949e+00 -1.51182734e+00 -1.74459048e+01 | 1.17286949e+00 -1.51182734e+00 -1.74459048e+01 42 -2.88432025e+01 4.51092329e+01 -1.26543205e+01 | -2.88432025e+01 4.51092329e+01 -1.26543205e+01 43 -1.49067604e+02 -2.91569510e+01 1.42368873e+01 | -1.49067604e+02 -2.91569510e+01 1.42368873e+01 44 3.48024081e+01 8.71752855e+00 3.61511531e+01 | 3.48024081e+01 8.71752855e+00 3.61511531e+01 45 8.37917313e+01 2.09774130e+01 -4.20806034e+01 | 8.37917313e+01 2.09774130e+01 -4.20806034e+01 46 1.24609299e+02 2.43238740e+01 2.17651027e+01 | 1.24609299e+02 2.43238740e+01 2.17651027e+01 47 3.82542334e+01 -5.43561056e+01 -2.38599730e+01 | 3.82542334e+01 -5.43561056e+01 -2.38599730e+01 48 -8.79267074e+01 8.00002192e+00 3.44836747e+01 | -8.79267074e+01 8.00002192e+00 3.44836747e+01 49 -2.17026532e+01 -2.50796893e+01 -3.97710702e+01 | -2.17026532e+01 -2.50796893e+01 -3.97710702e+01 50 -3.12236191e+01 2.74997054e+01 2.76135025e+01 | -3.12236191e+01 2.74997054e+01 2.76135025e+01 51 -1.21429849e+02 -5.08801513e+01 5.25091460e+01 | -1.21429849e+02 -5.08801513e+01 5.25091460e+01 52 3.12093834e+01 7.90367204e+00 7.12348562e+01 | 3.12093834e+01 7.90367204e+00 7.12348562e+01 53 8.89419719e+01 3.62904659e+01 -4.01405271e+00 | 8.89419719e+01 3.62904659e+01 -4.01405271e+00 54 7.71783639e+01 -3.27850841e+01 6.64346080e+01 | 7.71783639e+01 -3.27850841e+01 6.64346080e+01 55 3.13479094e+00 -7.42761236e+01 9.61820897e+01 | 3.13479094e+00 -7.42761236e+01 9.61820897e+01 56 -1.15013300e+02 -4.30890343e+00 -2.67718480e+01 | -1.15013300e+02 -4.30890343e+00 -2.67718480e+01 57 2.31010753e+01 3.89618637e+01 -6.09664679e+01 | 2.31010753e+01 3.89618637e+01 -6.09664679e+01 58 -3.43443795e+01 -3.09919919e+00 -4.21512901e+01 | -3.43443795e+01 -3.09919919e+00 -4.21512901e+01 59 -1.43858800e+02 2.34599392e+01 5.53198691e+01 | -1.43858800e+02 2.34599392e+01 5.53198691e+01 60 7.84416992e+01 8.53073440e+01 -1.02456024e+02 | 7.84416992e+01 8.53073440e+01 -1.02456024e+02 61 1.07440996e+02 -2.94724129e+01 4.43342885e+01 | 1.07440996e+02 -2.94724129e+01 4.43342885e+01 62 1.06472243e+02 1.60582968e+01 1.64851955e+01 | 1.06472243e+02 1.60582968e+01 1.64851955e+01 63 4.85008349e+01 2.03766403e+01 2.31702551e+01 | 4.85008349e+01 2.03766403e+01 2.31702551e+01 64 -1.01559470e+02 2.34257059e+01 -3.62660537e+01 | -1.01559470e+02 2.34257059e+01 -3.62660537e+01 65 -3.48703120e+01 -1.10251476e+00 -4.51701558e+01 | -3.48703120e+01 -1.10251476e+00 -4.51701558e+01 66 -2.83100273e+01 -2.05209276e+01 1.25181052e+01 | -2.83100273e+01 -2.05209276e+01 1.25181052e+01 67 -1.31862490e+02 3.02748528e+01 1.47152284e+01 | -1.31862490e+02 3.02748528e+01 1.47152284e+01 68 5.15016733e+01 -2.14679252e+00 -5.88860244e+01 | 5.15016733e+01 -2.14679252e+00 -5.88860244e+01 69 1.04108133e+02 -4.00882856e+01 -1.82349001e+01 | 1.04108133e+02 -4.00882856e+01 -1.82349001e+01 70 1.18010018e+02 -2.63966574e+00 -5.04340113e+01 | 1.18010018e+02 -2.63966574e+00 -5.04340113e+01 71 5.79668863e+01 -3.04567593e+01 -2.96670030e+01 | 5.79668863e+01 -3.04567593e+01 -2.96670030e+01 72 -1.48626197e+02 -1.48051631e+01 2.36757408e+01 | -1.48626197e+02 -1.48051631e+01 2.36757408e+01 73 1.17286949e+00 -1.51182734e+00 -1.74459048e+01 | 1.17286949e+00 -1.51182734e+00 -1.74459048e+01 74 -2.88432025e+01 4.51092329e+01 -1.26543205e+01 | -2.88432025e+01 4.51092329e+01 -1.26543205e+01 75 -1.49067604e+02 -2.91569510e+01 1.42368873e+01 | -1.49067604e+02 -2.91569510e+01 1.42368873e+01 76 3.48024081e+01 8.71752855e+00 3.61511531e+01 | 3.48024081e+01 8.71752855e+00 3.61511531e+01 77 8.37917313e+01 2.09774130e+01 -4.20806034e+01 | 8.37917313e+01 2.09774130e+01 -4.20806034e+01 78 1.24609299e+02 2.43238740e+01 2.17651027e+01 | 1.24609299e+02 2.43238740e+01 2.17651027e+01 79 3.82542334e+01 -5.43561056e+01 -2.38599730e+01 | 3.82542334e+01 -5.43561056e+01 -2.38599730e+01 80 -8.79267074e+01 8.00002192e+00 3.44836747e+01 | -8.79267074e+01 8.00002192e+00 3.44836747e+01 81 -2.17026532e+01 -2.50796893e+01 -3.97710702e+01 | -2.17026532e+01 -2.50796893e+01 -3.97710702e+01 82 -3.12236191e+01 2.74997054e+01 2.76135025e+01 | -3.12236191e+01 2.74997054e+01 2.76135025e+01 83 -1.21429849e+02 -5.08801513e+01 5.25091460e+01 | -1.21429849e+02 -5.08801513e+01 5.25091460e+01 84 3.12093834e+01 7.90367204e+00 7.12348562e+01 | 3.12093834e+01 7.90367204e+00 7.12348562e+01 85 8.89419719e+01 3.62904659e+01 -4.01405271e+00 | 8.89419719e+01 3.62904659e+01 -4.01405271e+00 86 7.71783639e+01 -3.27850841e+01 6.64346080e+01 | 7.71783639e+01 -3.27850841e+01 6.64346080e+01 87 3.13479094e+00 -7.42761236e+01 9.61820897e+01 | 3.13479094e+00 -7.42761236e+01 9.61820897e+01 88 -1.15013300e+02 -4.30890343e+00 -2.67718480e+01 | -1.15013300e+02 -4.30890343e+00 -2.67718480e+01 89 2.31010753e+01 3.89618637e+01 -6.09664679e+01 | 2.31010753e+01 3.89618637e+01 -6.09664679e+01 90 -3.43443795e+01 -3.09919919e+00 -4.21512901e+01 | -3.43443795e+01 -3.09919919e+00 -4.21512901e+01 91 -1.43858800e+02 2.34599392e+01 5.53198691e+01 | -1.43858800e+02 2.34599392e+01 5.53198691e+01 92 7.84416992e+01 8.53073440e+01 -1.02456024e+02 | 7.84416992e+01 8.53073440e+01 -1.02456024e+02 93 1.07440996e+02 -2.94724129e+01 4.43342885e+01 | 1.07440996e+02 -2.94724129e+01 4.43342885e+01 94 1.06472243e+02 1.60582968e+01 1.64851955e+01 | 1.06472243e+02 1.60582968e+01 1.64851955e+01 95 4.85008349e+01 2.03766403e+01 2.31702551e+01 | 4.85008349e+01 2.03766403e+01 2.31702551e+01 96 -1.01559470e+02 2.34257059e+01 -3.62660537e+01 | -1.01559470e+02 2.34257059e+01 -3.62660537e+01 97 -3.48703120e+01 -1.10251476e+00 -4.51701558e+01 | -3.48703120e+01 -1.10251476e+00 -4.51701558e+01 98 -2.83100273e+01 -2.05209276e+01 1.25181052e+01 | -2.83100273e+01 -2.05209276e+01 1.25181052e+01 99 -1.31862490e+02 3.02748528e+01 1.47152284e+01 | -1.31862490e+02 3.02748528e+01 1.47152284e+01 100 5.15016733e+01 -2.14679252e+00 -5.88860244e+01 | 5.15016733e+01 -2.14679252e+00 -5.88860244e+01 101 1.04108133e+02 -4.00882856e+01 -1.82349001e+01 | 1.04108133e+02 -4.00882856e+01 -1.82349001e+01 102 1.18010018e+02 -2.63966574e+00 -5.04340113e+01 | 1.18010018e+02 -2.63966574e+00 -5.04340113e+01 103 5.79668863e+01 -3.04567593e+01 -2.96670030e+01 | 5.79668863e+01 -3.04567593e+01 -2.96670030e+01 104 -1.48626197e+02 -1.48051631e+01 2.36757408e+01 | -1.48626197e+02 -1.48051631e+01 2.36757408e+01 105 1.17286949e+00 -1.51182734e+00 -1.74459048e+01 | 1.17286949e+00 -1.51182734e+00 -1.74459048e+01 106 -2.88432025e+01 4.51092329e+01 -1.26543205e+01 | -2.88432025e+01 4.51092329e+01 -1.26543205e+01 107 -1.49067604e+02 -2.91569510e+01 1.42368873e+01 | -1.49067604e+02 -2.91569510e+01 1.42368873e+01 108 3.48024081e+01 8.71752855e+00 3.61511531e+01 | 3.48024081e+01 8.71752855e+00 3.61511531e+01 109 8.37917313e+01 2.09774130e+01 -4.20806034e+01 | 8.37917313e+01 2.09774130e+01 -4.20806034e+01 110 1.24609299e+02 2.43238740e+01 2.17651027e+01 | 1.24609299e+02 2.43238740e+01 2.17651027e+01 111 3.82542334e+01 -5.43561056e+01 -2.38599730e+01 | 3.82542334e+01 -5.43561056e+01 -2.38599730e+01 112 -8.79267074e+01 8.00002192e+00 3.44836747e+01 | -8.79267074e+01 8.00002192e+00 3.44836747e+01 113 -2.17026532e+01 -2.50796893e+01 -3.97710702e+01 | -2.17026532e+01 -2.50796893e+01 -3.97710702e+01 114 -3.12236191e+01 2.74997054e+01 2.76135025e+01 | -3.12236191e+01 2.74997054e+01 2.76135025e+01 115 -1.21429849e+02 -5.08801513e+01 5.25091460e+01 | -1.21429849e+02 -5.08801513e+01 5.25091460e+01 116 3.12093834e+01 7.90367204e+00 7.12348562e+01 | 3.12093834e+01 7.90367204e+00 7.12348562e+01 117 8.89419719e+01 3.62904659e+01 -4.01405271e+00 | 8.89419719e+01 3.62904659e+01 -4.01405271e+00 118 7.71783639e+01 -3.27850841e+01 6.64346080e+01 | 7.71783639e+01 -3.27850841e+01 6.64346080e+01 119 3.13479094e+00 -7.42761236e+01 9.61820897e+01 | 3.13479094e+00 -7.42761236e+01 9.61820897e+01 120 -1.15013300e+02 -4.30890343e+00 -2.67718480e+01 | -1.15013300e+02 -4.30890343e+00 -2.67718480e+01 121 2.31010753e+01 3.89618637e+01 -6.09664679e+01 | 2.31010753e+01 3.89618637e+01 -6.09664679e+01 122 -3.43443795e+01 -3.09919919e+00 -4.21512901e+01 | -3.43443795e+01 -3.09919919e+00 -4.21512901e+01 123 -1.43858800e+02 2.34599392e+01 5.53198691e+01 | -1.43858800e+02 2.34599392e+01 5.53198691e+01 124 7.84416992e+01 8.53073440e+01 -1.02456024e+02 | 7.84416992e+01 8.53073440e+01 -1.02456024e+02 125 1.07440996e+02 -2.94724129e+01 4.43342885e+01 | 1.07440996e+02 -2.94724129e+01 4.43342885e+01 126 1.06472243e+02 1.60582968e+01 1.64851955e+01 | 1.06472243e+02 1.60582968e+01 1.64851955e+01 127 4.85008349e+01 2.03766403e+01 2.31702551e+01 | 4.85008349e+01 2.03766403e+01 2.31702551e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = FTF (Configuration in file "config-CdHgSSeTeZn-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)) = 3269.0609180621345 2^p V(r_1,...,r_N) = 3269.0609180621254 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 -8.30302050e+01 2.16400576e+00 -9.21896367e+01 | -8.30302050e+01 2.16400576e+00 -9.21896367e+01 1 -1.50410319e+00 -6.48036991e+00 -1.13732308e+02 | -1.50410319e+00 -6.48036991e+00 -1.13732308e+02 2 -5.65892142e+01 -2.48308363e+01 -1.47997910e+01 | -5.65892142e+01 -2.48308363e+01 -1.47997910e+01 3 -1.28221507e+02 -2.01866358e+01 -1.95799011e+01 | -1.28221507e+02 -2.01866358e+01 -1.95799011e+01 4 5.21463896e+01 3.30539446e+01 -1.17429367e+02 | 5.21463896e+01 3.30539446e+01 -1.17429367e+02 5 4.31988492e+01 1.34037125e+00 -5.26676649e+01 | 4.31988492e+01 1.34037125e+00 -5.26676649e+01 6 1.03596949e+02 -1.90458522e+01 -3.13030180e+01 | 1.03596949e+02 -1.90458522e+01 -3.13030180e+01 7 6.57224066e+01 3.14395381e+01 -3.57590189e+01 | 6.57224066e+01 3.14395381e+01 -3.57590189e+01 8 -1.32155850e+02 -7.53383141e+01 -1.38644842e+02 | -1.32155850e+02 -7.53383141e+01 -1.38644842e+02 9 6.68988500e+01 6.42444667e+01 -1.80622563e+02 | 6.68988500e+01 6.42444667e+01 -1.80622563e+02 10 -3.39913593e+01 -5.55052553e+01 -4.02773627e+01 | -3.39913593e+01 -5.55052553e+01 -4.02773627e+01 11 -1.98480478e+02 4.16877882e+01 2.48604945e+01 | -1.98480478e+02 4.16877882e+01 2.48604945e+01 12 3.31726792e+01 -1.73028424e+01 -8.14324544e+01 | 3.31726792e+01 -1.73028424e+01 -8.14324544e+01 13 6.12341819e+01 1.57254801e+01 -5.90644822e+01 | 6.12341819e+01 1.57254801e+01 -5.90644822e+01 14 6.92023321e+01 -1.31184282e+01 3.31929073e+01 | 6.92023321e+01 -1.31184282e+01 3.31929073e+01 15 8.11150294e+01 -1.87951439e+01 -1.78673499e+01 | 8.11150294e+01 -1.87951439e+01 -1.78673499e+01 16 -9.88927091e+01 2.32441921e+01 5.09251936e+01 | -9.88927091e+01 2.32441921e+01 5.09251936e+01 17 -2.99475315e+01 -2.26333438e+01 6.13653903e+01 | -2.99475315e+01 -2.26333438e+01 6.13653903e+01 18 -4.69148244e+01 -1.76987707e+00 8.54197364e+01 | -4.69148244e+01 -1.76987707e+00 8.54197364e+01 19 -1.15343310e+02 -5.76585972e+01 3.57286846e+01 | -1.15343310e+02 -5.76585972e+01 3.57286846e+01 20 6.70005127e+01 -1.22736811e+01 4.68168450e+01 | 6.70005127e+01 -1.22736811e+01 4.68168450e+01 21 1.01238023e+02 2.07004879e+01 5.32758590e+00 | 1.01238023e+02 2.07004879e+01 5.32758590e+00 22 6.71424809e+01 -3.23683156e+01 6.91548395e+01 | 6.71424809e+01 -3.23683156e+01 6.91548395e+01 23 7.52140225e+01 -3.60408268e+01 1.35166901e+02 | 7.52140225e+01 -3.60408268e+01 1.35166901e+02 24 -1.11593278e+02 -2.46830211e+00 2.13004604e+01 | -1.11593278e+02 -2.46830211e+00 2.13004604e+01 25 -2.77031374e+01 3.82764966e+01 3.61855972e+01 | -2.77031374e+01 3.82764966e+01 3.61855972e+01 26 -2.32613706e+01 3.06288086e+01 1.43325469e+02 | -2.32613706e+01 3.06288086e+01 1.43325469e+02 27 -5.73981601e+01 3.03173079e+01 7.05499364e+01 | -5.73981601e+01 3.03173079e+01 7.05499364e+01 28 7.03211964e+01 5.27336285e+01 1.91863728e+00 | 7.03211964e+01 5.27336285e+01 1.91863728e+00 29 6.48501688e+01 -4.33093324e+00 7.20267834e+00 | 6.48501688e+01 -4.33093324e+00 7.20267834e+00 30 5.16273693e+01 1.46072668e+01 3.76363126e+01 | 5.16273693e+01 1.46072668e+01 3.76363126e+01 31 7.13455978e+01 1.99837718e+01 1.29292091e+02 | 7.13455978e+01 1.99837718e+01 1.29292091e+02 32 -8.30302050e+01 2.16400576e+00 -9.21896367e+01 | -8.30302050e+01 2.16400576e+00 -9.21896367e+01 33 -1.50410319e+00 -6.48036991e+00 -1.13732308e+02 | -1.50410319e+00 -6.48036991e+00 -1.13732308e+02 34 -5.65892142e+01 -2.48308363e+01 -1.47997910e+01 | -5.65892142e+01 -2.48308363e+01 -1.47997910e+01 35 -1.28221507e+02 -2.01866358e+01 -1.95799011e+01 | -1.28221507e+02 -2.01866358e+01 -1.95799011e+01 36 5.21463896e+01 3.30539446e+01 -1.17429367e+02 | 5.21463896e+01 3.30539446e+01 -1.17429367e+02 37 4.31988492e+01 1.34037125e+00 -5.26676649e+01 | 4.31988492e+01 1.34037125e+00 -5.26676649e+01 38 1.03596949e+02 -1.90458522e+01 -3.13030180e+01 | 1.03596949e+02 -1.90458522e+01 -3.13030180e+01 39 6.57224066e+01 3.14395381e+01 -3.57590189e+01 | 6.57224066e+01 3.14395381e+01 -3.57590189e+01 40 -1.32155850e+02 -7.53383141e+01 -1.38644842e+02 | -1.32155850e+02 -7.53383141e+01 -1.38644842e+02 41 6.68988500e+01 6.42444667e+01 -1.80622563e+02 | 6.68988500e+01 6.42444667e+01 -1.80622563e+02 42 -3.39913593e+01 -5.55052553e+01 -4.02773627e+01 | -3.39913593e+01 -5.55052553e+01 -4.02773627e+01 43 -1.98480478e+02 4.16877882e+01 2.48604945e+01 | -1.98480478e+02 4.16877882e+01 2.48604945e+01 44 3.31726792e+01 -1.73028424e+01 -8.14324544e+01 | 3.31726792e+01 -1.73028424e+01 -8.14324544e+01 45 6.12341819e+01 1.57254801e+01 -5.90644822e+01 | 6.12341819e+01 1.57254801e+01 -5.90644822e+01 46 6.92023321e+01 -1.31184282e+01 3.31929073e+01 | 6.92023321e+01 -1.31184282e+01 3.31929073e+01 47 8.11150294e+01 -1.87951439e+01 -1.78673499e+01 | 8.11150294e+01 -1.87951439e+01 -1.78673499e+01 48 -9.88927091e+01 2.32441921e+01 5.09251936e+01 | -9.88927091e+01 2.32441921e+01 5.09251936e+01 49 -2.99475315e+01 -2.26333438e+01 6.13653903e+01 | -2.99475315e+01 -2.26333438e+01 6.13653903e+01 50 -4.69148244e+01 -1.76987707e+00 8.54197364e+01 | -4.69148244e+01 -1.76987707e+00 8.54197364e+01 51 -1.15343310e+02 -5.76585972e+01 3.57286846e+01 | -1.15343310e+02 -5.76585972e+01 3.57286846e+01 52 6.70005127e+01 -1.22736811e+01 4.68168450e+01 | 6.70005127e+01 -1.22736811e+01 4.68168450e+01 53 1.01238023e+02 2.07004879e+01 5.32758590e+00 | 1.01238023e+02 2.07004879e+01 5.32758590e+00 54 6.71424809e+01 -3.23683156e+01 6.91548395e+01 | 6.71424809e+01 -3.23683156e+01 6.91548395e+01 55 7.52140225e+01 -3.60408268e+01 1.35166901e+02 | 7.52140225e+01 -3.60408268e+01 1.35166901e+02 56 -1.11593278e+02 -2.46830211e+00 2.13004604e+01 | -1.11593278e+02 -2.46830211e+00 2.13004604e+01 57 -2.77031374e+01 3.82764966e+01 3.61855972e+01 | -2.77031374e+01 3.82764966e+01 3.61855972e+01 58 -2.32613706e+01 3.06288086e+01 1.43325469e+02 | -2.32613706e+01 3.06288086e+01 1.43325469e+02 59 -5.73981601e+01 3.03173079e+01 7.05499364e+01 | -5.73981601e+01 3.03173079e+01 7.05499364e+01 60 7.03211964e+01 5.27336285e+01 1.91863728e+00 | 7.03211964e+01 5.27336285e+01 1.91863728e+00 61 6.48501688e+01 -4.33093324e+00 7.20267834e+00 | 6.48501688e+01 -4.33093324e+00 7.20267834e+00 62 5.16273693e+01 1.46072668e+01 3.76363126e+01 | 5.16273693e+01 1.46072668e+01 3.76363126e+01 63 7.13455978e+01 1.99837718e+01 1.29292091e+02 | 7.13455978e+01 1.99837718e+01 1.29292091e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = FFT (Configuration in file "config-CdHgSSeTeZn-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)) = 2921.3175916012783 2^p V(r_1,...,r_N) = 2921.31759160127 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 -8.90191515e+01 -4.61785221e+01 3.94328137e+01 | -8.90191515e+01 -4.61785221e+01 3.94328137e+01 1 -3.34368191e+01 -3.17428472e+01 -1.32834791e+01 | -3.34368191e+01 -3.17428472e+01 -1.32834791e+01 2 1.81742822e+01 -1.14029946e+02 -2.11290920e+01 | 1.81742822e+01 -1.14029946e+02 -2.11290920e+01 3 -1.02216568e+02 -2.46345963e+01 -3.02916060e+01 | -1.02216568e+02 -2.46345963e+01 -3.02916060e+01 4 -2.71343174e+01 -1.02713355e+02 -1.40639039e+01 | -2.71343174e+01 -1.02713355e+02 -1.40639039e+01 5 7.88621373e+01 4.11393146e+01 -2.48469973e+01 | 7.88621373e+01 4.11393146e+01 -2.48469973e+01 6 7.71059476e+01 -6.59878296e+01 1.39421620e+01 | 7.71059476e+01 -6.59878296e+01 1.39421620e+01 7 1.84505593e+01 -4.03691288e+01 -6.31322438e+00 | 1.84505593e+01 -4.03691288e+01 -6.31322438e+00 8 -9.98133101e+01 1.40143743e+01 -2.69477487e+01 | -9.98133101e+01 1.40143743e+01 -2.69477487e+01 9 -3.54252906e+01 1.25479429e+02 -2.68207577e+01 | -3.54252906e+01 1.25479429e+02 -2.68207577e+01 10 -3.86196640e+01 4.03812970e+01 -5.14896641e+01 | -3.86196640e+01 4.03812970e+01 -5.14896641e+01 11 -5.36438337e+01 5.25524207e+01 -9.20267224e+00 | -5.36438337e+01 5.25524207e+01 -9.20267224e+00 12 1.50407028e+01 2.56651496e+00 -3.17778825e+01 | 1.50407028e+01 2.56651496e+00 -3.17778825e+01 13 4.56687678e+01 4.81379495e+01 -2.26269174e+01 | 4.56687678e+01 4.81379495e+01 -2.26269174e+01 14 9.25689301e+01 7.61578309e+00 -1.57103290e+01 | 9.25689301e+01 7.61578309e+00 -1.57103290e+01 15 5.25621373e+01 1.00661261e+02 -2.50683852e+01 | 5.25621373e+01 1.00661261e+02 -2.50683852e+01 16 -5.81188607e+01 -7.68271178e+01 2.04221553e+01 | -5.81188607e+01 -7.68271178e+01 2.04221553e+01 17 5.85113914e+00 -7.54395918e+01 2.86516570e+01 | 5.85113914e+00 -7.54395918e+01 2.86516570e+01 18 5.89163894e+01 -6.59888726e+01 -4.79636065e+01 | 5.89163894e+01 -6.59888726e+01 -4.79636065e+01 19 -1.32313566e+02 -3.09484262e+01 4.84128108e+01 | -1.32313566e+02 -3.09484262e+01 4.84128108e+01 20 -1.63845720e+01 -9.78923715e+01 1.86148623e+01 | -1.63845720e+01 -9.78923715e+01 1.86148623e+01 21 1.20242995e+02 -8.22426108e+00 2.91684839e+01 | 1.20242995e+02 -8.22426108e+00 2.91684839e+01 22 4.33943529e+01 -5.10865551e+01 -1.18036095e+01 | 4.33943529e+01 -5.10865551e+01 -1.18036095e+01 23 2.32838019e+01 -2.87075089e+01 -2.00225209e+01 | 2.32838019e+01 -2.87075089e+01 -2.00225209e+01 24 -1.34764829e+02 4.22912586e+01 3.55340975e+01 | -1.34764829e+02 4.22912586e+01 3.55340975e+01 25 -3.40803865e+01 1.10480980e+02 9.75999690e+00 | -3.40803865e+01 1.10480980e+02 9.75999690e+00 26 -2.02461612e+01 1.57573353e+01 3.40103468e+01 | -2.02461612e+01 1.57573353e+01 3.40103468e+01 27 -7.71292691e+01 5.91918029e+01 3.11495158e+01 | -7.71292691e+01 5.91918029e+01 3.11495158e+01 28 8.44637528e+01 6.08585963e+00 4.14449678e+01 | 8.44637528e+01 6.08585963e+00 4.14449678e+01 29 9.69763704e+01 8.17965303e+01 2.40110949e+01 | 9.69763704e+01 8.17965303e+01 2.40110949e+01 30 8.03640024e+01 2.82296557e+01 1.12541339e+01 | 8.03640024e+01 2.82296557e+01 1.12541339e+01 31 4.04203315e+01 8.43891628e+01 1.35532977e+01 | 4.04203315e+01 8.43891628e+01 1.35532977e+01 32 -8.90191515e+01 -4.61785221e+01 3.94328137e+01 | -8.90191515e+01 -4.61785221e+01 3.94328137e+01 33 -3.34368191e+01 -3.17428472e+01 -1.32834791e+01 | -3.34368191e+01 -3.17428472e+01 -1.32834791e+01 34 1.81742822e+01 -1.14029946e+02 -2.11290920e+01 | 1.81742822e+01 -1.14029946e+02 -2.11290920e+01 35 -1.02216568e+02 -2.46345963e+01 -3.02916060e+01 | -1.02216568e+02 -2.46345963e+01 -3.02916060e+01 36 -2.71343174e+01 -1.02713355e+02 -1.40639039e+01 | -2.71343174e+01 -1.02713355e+02 -1.40639039e+01 37 7.88621373e+01 4.11393146e+01 -2.48469973e+01 | 7.88621373e+01 4.11393146e+01 -2.48469973e+01 38 7.71059476e+01 -6.59878296e+01 1.39421620e+01 | 7.71059476e+01 -6.59878296e+01 1.39421620e+01 39 1.84505593e+01 -4.03691288e+01 -6.31322438e+00 | 1.84505593e+01 -4.03691288e+01 -6.31322438e+00 40 -9.98133101e+01 1.40143743e+01 -2.69477487e+01 | -9.98133101e+01 1.40143743e+01 -2.69477487e+01 41 -3.54252906e+01 1.25479429e+02 -2.68207577e+01 | -3.54252906e+01 1.25479429e+02 -2.68207577e+01 42 -3.86196640e+01 4.03812970e+01 -5.14896641e+01 | -3.86196640e+01 4.03812970e+01 -5.14896641e+01 43 -5.36438337e+01 5.25524207e+01 -9.20267224e+00 | -5.36438337e+01 5.25524207e+01 -9.20267224e+00 44 1.50407028e+01 2.56651496e+00 -3.17778825e+01 | 1.50407028e+01 2.56651496e+00 -3.17778825e+01 45 4.56687678e+01 4.81379495e+01 -2.26269174e+01 | 4.56687678e+01 4.81379495e+01 -2.26269174e+01 46 9.25689301e+01 7.61578309e+00 -1.57103290e+01 | 9.25689301e+01 7.61578309e+00 -1.57103290e+01 47 5.25621373e+01 1.00661261e+02 -2.50683852e+01 | 5.25621373e+01 1.00661261e+02 -2.50683852e+01 48 -5.81188607e+01 -7.68271178e+01 2.04221553e+01 | -5.81188607e+01 -7.68271178e+01 2.04221553e+01 49 5.85113914e+00 -7.54395918e+01 2.86516570e+01 | 5.85113914e+00 -7.54395918e+01 2.86516570e+01 50 5.89163894e+01 -6.59888726e+01 -4.79636065e+01 | 5.89163894e+01 -6.59888726e+01 -4.79636065e+01 51 -1.32313566e+02 -3.09484262e+01 4.84128108e+01 | -1.32313566e+02 -3.09484262e+01 4.84128108e+01 52 -1.63845720e+01 -9.78923715e+01 1.86148623e+01 | -1.63845720e+01 -9.78923715e+01 1.86148623e+01 53 1.20242995e+02 -8.22426108e+00 2.91684839e+01 | 1.20242995e+02 -8.22426108e+00 2.91684839e+01 54 4.33943529e+01 -5.10865551e+01 -1.18036095e+01 | 4.33943529e+01 -5.10865551e+01 -1.18036095e+01 55 2.32838019e+01 -2.87075089e+01 -2.00225209e+01 | 2.32838019e+01 -2.87075089e+01 -2.00225209e+01 56 -1.34764829e+02 4.22912586e+01 3.55340975e+01 | -1.34764829e+02 4.22912586e+01 3.55340975e+01 57 -3.40803865e+01 1.10480980e+02 9.75999690e+00 | -3.40803865e+01 1.10480980e+02 9.75999690e+00 58 -2.02461612e+01 1.57573353e+01 3.40103468e+01 | -2.02461612e+01 1.57573353e+01 3.40103468e+01 59 -7.71292691e+01 5.91918029e+01 3.11495158e+01 | -7.71292691e+01 5.91918029e+01 3.11495158e+01 60 8.44637528e+01 6.08585963e+00 4.14449678e+01 | 8.44637528e+01 6.08585963e+00 4.14449678e+01 61 9.69763704e+01 8.17965303e+01 2.40110949e+01 | 9.69763704e+01 8.17965303e+01 2.40110949e+01 62 8.03640024e+01 2.82296557e+01 1.12541339e+01 | 8.03640024e+01 2.82296557e+01 1.12541339e+01 63 4.04203315e+01 8.43891628e+01 1.35532977e+01 | 4.04203315e+01 8.43891628e+01 1.35532977e+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.