!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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)) = 1892.2876136580533 2^p V(r_1,...,r_N) = 1892.2876136580835 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)) = 537.0275394512331 2^p V(r_1,...,r_N) = 537.027539451234 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)) = 599.5562003757937 2^p V(r_1,...,r_N) = 599.5562003757941 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)) = 186.1686857161753 2^p V(r_1,...,r_N) = 186.16868571617516 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)) = 618.5543901193714 2^p V(r_1,...,r_N) = 618.5543901193705 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)) = 195.17292421984058 2^p V(r_1,...,r_N) = 195.17292421984058 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)) = 247.59000018813333 2^p V(r_1,...,r_N) = 247.59000018813353 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)) = 2602.7576617111395 2^p V(r_1,...,r_N) = 2602.7576617111486 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)) = 997.703247702784 2^p V(r_1,...,r_N) = 997.7032477027828 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)) = 893.0928535555031 2^p V(r_1,...,r_N) = 893.0928535555032 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)) = 264.403940604084 2^p V(r_1,...,r_N) = 264.4039406040842 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)) = 953.7478458390099 2^p V(r_1,...,r_N) = 953.7478458390053 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)) = 247.40514720297102 2^p V(r_1,...,r_N) = 247.40514720297108 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)) = 368.3826002133161 2^p V(r_1,...,r_N) = 368.38260021331627 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) = 6265.534347004546 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)) = 1886.391193036766 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)) = 1569.2754820401308 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)) = 287.90729840738777 2^p V(r_1,...,r_N) = 287.90729840738777 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)) = 1728.364912649252 2^p V(r_1,...,r_N) = 1728.3649126492564 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)) = 376.6817760389178 2^p V(r_1,...,r_N) = 376.6817760389186 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)) = 447.4888051012607 2^p V(r_1,...,r_N) = 447.488805101261 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)) = 5824.247883201393 2^p V(r_1,...,r_N) = 5824.2478832014285 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)) = 1341.4489102572225 2^p V(r_1,...,r_N) = 1341.4489102572245 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) = 1357.8233808200982 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)) = 304.0230162208403 2^p V(r_1,...,r_N) = 304.0230162208402 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)) = 1817.9335210320132 2^p V(r_1,...,r_N) = 1817.9335210320194 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)) = 561.8592831795502 2^p V(r_1,...,r_N) = 561.8592831795507 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)) = 488.13849257877104 2^p V(r_1,...,r_N) = 488.1384925787711 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)) = 8178.93549454378 2^p V(r_1,...,r_N) = 8178.935494543741 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)) = 2080.762549764319 2^p V(r_1,...,r_N) = 2080.76254976432 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)) = 2112.772648657688 2^p V(r_1,...,r_N) = 2112.77264865769 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)) = 460.5784481859864 2^p V(r_1,...,r_N) = 460.5784481859857 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)) = 2235.5030997715617 2^p V(r_1,...,r_N) = 2235.503099771578 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)) = 675.5177579998269 2^p V(r_1,...,r_N) = 675.517757999827 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)) = 757.2833744861786 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)) = 911.1502298270265 2^p V(r_1,...,r_N) = 911.1502298270302 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)) = 363.0104614018937 2^p V(r_1,...,r_N) = 363.01046140189277 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)) = 202.21324517170015 2^p V(r_1,...,r_N) = 202.2132451717001 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)) = 49.8605835287269 2^p V(r_1,...,r_N) = 49.86058352872695 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) = 280.7209456005882 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)) = 79.86445845580985 2^p V(r_1,...,r_N) = 79.86445845580984 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) = 78.88418616497634 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)) = 20705.962806513427 2^p V(r_1,...,r_N) = 20705.96280651406 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 8.39828039e+01 55 -1.55406435e+01 1.14252719e+01 1.47364713e-01 | -1.55406435e+01 1.14252719e+01 1.47364713e-01 56 -4.12262185e+01 9.11384651e+00 -8.40782361e+00 | -4.12262185e+01 9.11384651e+00 -8.40782361e+00 57 -6.93965103e+01 -3.66124586e+01 4.51903405e+01 | -6.93965103e+01 -3.66124586e+01 4.51903405e+01 58 -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 | -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 59 1.66960506e+01 8.37947375e+00 -3.31956725e+01 | 1.66960506e+01 8.37947375e+00 -3.31956725e+01 60 5.31497728e+01 4.55191560e+01 6.13245708e+01 | 5.31497728e+01 4.55191560e+01 6.13245708e+01 61 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 | 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 62 -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 | -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 63 8.97857331e+00 4.66476844e+00 -5.27508675e+01 | 8.97857331e+00 4.66476844e+00 -5.27508675e+01 64 -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 | -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 65 -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 | -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 66 -3.65545356e+01 -4.90583731e+01 1.06391980e+01 | -3.65545356e+01 -4.90583731e+01 1.06391980e+01 67 -4.82598569e+01 3.43600453e+01 1.78667397e+01 | -4.82598569e+01 3.43600453e+01 1.78667397e+01 68 5.84289063e+01 5.23757775e+01 -1.10856044e+02 | 5.84289063e+01 5.23757775e+01 -1.10856044e+02 69 -1.90601778e+01 2.60880921e+00 3.97541735e+01 | -1.90601778e+01 2.60880921e+00 3.97541735e+01 70 7.48807834e+01 -1.08119408e+01 7.33039934e+00 | 7.48807834e+01 -1.08119408e+01 7.33039934e+00 71 5.60467912e+01 5.85345914e+00 -2.95376081e+01 | 5.60467912e+01 5.85345914e+00 -2.95376081e+01 72 -1.97908442e+01 1.72352817e+01 2.70511493e+01 | -1.97908442e+01 1.72352817e+01 2.70511493e+01 73 -1.09417947e+02 6.27243552e+00 -7.07022567e+01 | -1.09417947e+02 6.27243552e+00 -7.07022567e+01 74 -8.47440322e+01 -2.54911830e+01 1.09018429e+02 | -8.47440322e+01 -2.54911830e+01 1.09018429e+02 75 -3.57832595e+01 -3.18834418e+01 1.28858304e+01 | -3.57832595e+01 -3.18834418e+01 1.28858304e+01 76 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 | 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 77 3.87256083e+01 2.54192910e+01 5.51866085e+00 | 3.87256083e+01 2.54192910e+01 5.51866085e+00 78 7.82564344e+01 -3.80315192e+01 3.15342956e+01 | 7.82564344e+01 -3.80315192e+01 3.15342956e+01 79 7.75362483e+01 1.60797829e+01 6.43100865e+01 | 7.75362483e+01 1.60797829e+01 6.43100865e+01 80 2.13269706e+01 3.41252662e+00 2.42705859e+01 | 2.13269706e+01 3.41252662e+00 2.42705859e+01 81 -1.81966790e+01 3.87716734e+01 8.89186832e+01 | -1.81966790e+01 3.87716734e+01 8.89186832e+01 82 -1.71617281e+01 1.62894823e+01 -2.20207119e+01 | -1.71617281e+01 1.62894823e+01 -2.20207119e+01 83 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 | 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 84 -3.74894458e+01 4.72901162e+01 -4.64431842e+01 | -3.74894458e+01 4.72901162e+01 -4.64431842e+01 85 -6.07583643e+00 4.18096070e+01 2.25747985e+00 | -6.07583643e+00 4.18096070e+01 2.25747985e+00 86 7.25631504e+01 2.00792981e+01 8.39828039e+01 | 7.25631504e+01 2.00792981e+01 8.39828039e+01 87 -1.55406435e+01 1.14252719e+01 1.47364713e-01 | -1.55406435e+01 1.14252719e+01 1.47364713e-01 88 -4.12262185e+01 9.11384651e+00 -8.40782361e+00 | -4.12262185e+01 9.11384651e+00 -8.40782361e+00 89 -6.93965103e+01 -3.66124586e+01 4.51903405e+01 | -6.93965103e+01 -3.66124586e+01 4.51903405e+01 90 -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 | -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 91 1.66960506e+01 8.37947375e+00 -3.31956725e+01 | 1.66960506e+01 8.37947375e+00 -3.31956725e+01 92 5.31497728e+01 4.55191560e+01 6.13245708e+01 | 5.31497728e+01 4.55191560e+01 6.13245708e+01 93 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 | 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 94 -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 | -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 95 8.97857331e+00 4.66476844e+00 -5.27508675e+01 | 8.97857331e+00 4.66476844e+00 -5.27508675e+01 96 -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 | -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 97 -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 | -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 98 -3.65545356e+01 -4.90583731e+01 1.06391980e+01 | -3.65545356e+01 -4.90583731e+01 1.06391980e+01 99 -4.82598569e+01 3.43600453e+01 1.78667397e+01 | -4.82598569e+01 3.43600453e+01 1.78667397e+01 100 5.84289063e+01 5.23757775e+01 -1.10856044e+02 | 5.84289063e+01 5.23757775e+01 -1.10856044e+02 101 -1.90601778e+01 2.60880921e+00 3.97541735e+01 | -1.90601778e+01 2.60880921e+00 3.97541735e+01 102 7.48807834e+01 -1.08119408e+01 7.33039934e+00 | 7.48807834e+01 -1.08119408e+01 7.33039934e+00 103 5.60467912e+01 5.85345914e+00 -2.95376081e+01 | 5.60467912e+01 5.85345914e+00 -2.95376081e+01 104 -1.97908442e+01 1.72352817e+01 2.70511493e+01 | -1.97908442e+01 1.72352817e+01 2.70511493e+01 105 -1.09417947e+02 6.27243552e+00 -7.07022567e+01 | -1.09417947e+02 6.27243552e+00 -7.07022567e+01 106 -8.47440322e+01 -2.54911830e+01 1.09018429e+02 | -8.47440322e+01 -2.54911830e+01 1.09018429e+02 107 -3.57832595e+01 -3.18834418e+01 1.28858304e+01 | -3.57832595e+01 -3.18834418e+01 1.28858304e+01 108 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 | 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 109 3.87256083e+01 2.54192910e+01 5.51866085e+00 | 3.87256083e+01 2.54192910e+01 5.51866085e+00 110 7.82564344e+01 -3.80315192e+01 3.15342956e+01 | 7.82564344e+01 -3.80315192e+01 3.15342956e+01 111 7.75362483e+01 1.60797829e+01 6.43100865e+01 | 7.75362483e+01 1.60797829e+01 6.43100865e+01 112 2.13269706e+01 3.41252662e+00 2.42705859e+01 | 2.13269706e+01 3.41252662e+00 2.42705859e+01 113 -1.81966790e+01 3.87716734e+01 8.89186832e+01 | -1.81966790e+01 3.87716734e+01 8.89186832e+01 114 -1.71617281e+01 1.62894823e+01 -2.20207119e+01 | -1.71617281e+01 1.62894823e+01 -2.20207119e+01 115 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 | 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 116 -3.74894458e+01 4.72901162e+01 -4.64431842e+01 | -3.74894458e+01 4.72901162e+01 -4.64431842e+01 117 -6.07583643e+00 4.18096070e+01 2.25747985e+00 | -6.07583643e+00 4.18096070e+01 2.25747985e+00 118 7.25631504e+01 2.00792981e+01 8.39828039e+01 | 7.25631504e+01 2.00792981e+01 8.39828039e+01 119 -1.55406435e+01 1.14252719e+01 1.47364713e-01 | -1.55406435e+01 1.14252719e+01 1.47364713e-01 120 -4.12262185e+01 9.11384651e+00 -8.40782361e+00 | -4.12262185e+01 9.11384651e+00 -8.40782361e+00 121 -6.93965103e+01 -3.66124586e+01 4.51903405e+01 | -6.93965103e+01 -3.66124586e+01 4.51903405e+01 122 -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 | -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 123 1.66960506e+01 8.37947375e+00 -3.31956725e+01 | 1.66960506e+01 8.37947375e+00 -3.31956725e+01 124 5.31497728e+01 4.55191560e+01 6.13245708e+01 | 5.31497728e+01 4.55191560e+01 6.13245708e+01 125 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 | 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 126 -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 | -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 127 8.97857331e+00 4.66476844e+00 -5.27508675e+01 | 8.97857331e+00 4.66476844e+00 -5.27508675e+01 128 -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 | -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 129 -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 | -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 130 -3.65545356e+01 -4.90583731e+01 1.06391980e+01 | -3.65545356e+01 -4.90583731e+01 1.06391980e+01 131 -4.82598569e+01 3.43600453e+01 1.78667397e+01 | -4.82598569e+01 3.43600453e+01 1.78667397e+01 132 5.84289063e+01 5.23757775e+01 -1.10856044e+02 | 5.84289063e+01 5.23757775e+01 -1.10856044e+02 133 -1.90601778e+01 2.60880921e+00 3.97541735e+01 | -1.90601778e+01 2.60880921e+00 3.97541735e+01 134 7.48807834e+01 -1.08119408e+01 7.33039934e+00 | 7.48807834e+01 -1.08119408e+01 7.33039934e+00 135 5.60467912e+01 5.85345914e+00 -2.95376081e+01 | 5.60467912e+01 5.85345914e+00 -2.95376081e+01 136 -1.97908442e+01 1.72352817e+01 2.70511493e+01 | -1.97908442e+01 1.72352817e+01 2.70511493e+01 137 -1.09417947e+02 6.27243552e+00 -7.07022567e+01 | -1.09417947e+02 6.27243552e+00 -7.07022567e+01 138 -8.47440322e+01 -2.54911830e+01 1.09018429e+02 | -8.47440322e+01 -2.54911830e+01 1.09018429e+02 139 -3.57832595e+01 -3.18834418e+01 1.28858304e+01 | -3.57832595e+01 -3.18834418e+01 1.28858304e+01 140 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 | 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 141 3.87256083e+01 2.54192910e+01 5.51866085e+00 | 3.87256083e+01 2.54192910e+01 5.51866085e+00 142 7.82564344e+01 -3.80315192e+01 3.15342956e+01 | 7.82564344e+01 -3.80315192e+01 3.15342956e+01 143 7.75362483e+01 1.60797829e+01 6.43100865e+01 | 7.75362483e+01 1.60797829e+01 6.43100865e+01 144 2.13269706e+01 3.41252662e+00 2.42705859e+01 | 2.13269706e+01 3.41252662e+00 2.42705859e+01 145 -1.81966790e+01 3.87716734e+01 8.89186832e+01 | -1.81966790e+01 3.87716734e+01 8.89186832e+01 146 -1.71617281e+01 1.62894823e+01 -2.20207119e+01 | -1.71617281e+01 1.62894823e+01 -2.20207119e+01 147 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 | 4.22366101e+00 -1.75211367e+01 -6.06138797e+01 148 -3.74894458e+01 4.72901162e+01 -4.64431842e+01 | -3.74894458e+01 4.72901162e+01 -4.64431842e+01 149 -6.07583643e+00 4.18096070e+01 2.25747985e+00 | -6.07583643e+00 4.18096070e+01 2.25747985e+00 150 7.25631504e+01 2.00792981e+01 8.39828039e+01 | 7.25631504e+01 2.00792981e+01 8.39828039e+01 151 -1.55406435e+01 1.14252719e+01 1.47364713e-01 | -1.55406435e+01 1.14252719e+01 1.47364713e-01 152 -4.12262185e+01 9.11384651e+00 -8.40782361e+00 | -4.12262185e+01 9.11384651e+00 -8.40782361e+00 153 -6.93965103e+01 -3.66124586e+01 4.51903405e+01 | -6.93965103e+01 -3.66124586e+01 4.51903405e+01 154 -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 | -7.27098693e+00 -1.36821380e+01 -9.23416501e+00 155 1.66960506e+01 8.37947375e+00 -3.31956725e+01 | 1.66960506e+01 8.37947375e+00 -3.31956725e+01 156 5.31497728e+01 4.55191560e+01 6.13245708e+01 | 5.31497728e+01 4.55191560e+01 6.13245708e+01 157 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 | 4.73152134e+00 -7.16400576e+01 -4.40350677e-01 158 -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 | -1.47870930e+01 -1.84243754e+01 -3.75553379e+01 159 8.97857331e+00 4.66476844e+00 -5.27508675e+01 | 8.97857331e+00 4.66476844e+00 -5.27508675e+01 160 -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 | -4.20380228e+01 -1.55357870e+01 -5.30430560e+01 161 -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 | -1.98562892e+01 -3.95274256e+01 -2.63935536e+01 162 -3.65545356e+01 -4.90583731e+01 1.06391980e+01 | -3.65545356e+01 -4.90583731e+01 1.06391980e+01 163 -4.82598569e+01 3.43600453e+01 1.78667397e+01 | -4.82598569e+01 3.43600453e+01 1.78667397e+01 164 5.84289063e+01 5.23757775e+01 -1.10856044e+02 | 5.84289063e+01 5.23757775e+01 -1.10856044e+02 165 -1.90601778e+01 2.60880921e+00 3.97541735e+01 | -1.90601778e+01 2.60880921e+00 3.97541735e+01 166 7.48807834e+01 -1.08119408e+01 7.33039934e+00 | 7.48807834e+01 -1.08119408e+01 7.33039934e+00 167 5.60467912e+01 5.85345914e+00 -2.95376081e+01 | 5.60467912e+01 5.85345914e+00 -2.95376081e+01 168 -1.97908442e+01 1.72352817e+01 2.70511493e+01 | -1.97908442e+01 1.72352817e+01 2.70511493e+01 169 -1.09417947e+02 6.27243552e+00 -7.07022567e+01 | -1.09417947e+02 6.27243552e+00 -7.07022567e+01 170 -8.47440322e+01 -2.54911830e+01 1.09018429e+02 | -8.47440322e+01 -2.54911830e+01 1.09018429e+02 171 -3.57832595e+01 -3.18834418e+01 1.28858304e+01 | -3.57832595e+01 -3.18834418e+01 1.28858304e+01 172 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 | 7.71056345e+01 -3.87402657e+01 -7.08062794e+01 173 3.87256083e+01 2.54192910e+01 5.51866085e+00 | 3.87256083e+01 2.54192910e+01 5.51866085e+00 174 7.82564344e+01 -3.80315192e+01 3.15342956e+01 | 7.82564344e+01 -3.80315192e+01 3.15342956e+01 175 7.75362483e+01 1.60797829e+01 6.43100865e+01 | 7.75362483e+01 1.60797829e+01 6.43100865e+01 176 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)) = 7746.289010910774 2^p V(r_1,...,r_N) = 7746.289010910938 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)) = 7412.052768163887 2^p V(r_1,...,r_N) = 7412.052768163896 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)) = 3328.052736659564 2^p V(r_1,...,r_N) = 3328.0527366595593 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)) = 8251.26637983446 2^p V(r_1,...,r_N) = 8251.266379834515 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)) = 3269.060918062133 2^p V(r_1,...,r_N) = 3269.0609180621227 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)) = 2921.3175916012774 2^p V(r_1,...,r_N) = 2921.3175916012697 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.