!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_001 Supported species : Al Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 157.8930182598376 2^p V(r_1,...,r_N) = 157.89301825983742 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 1.28905415e+01 -1.37420446e+01 -2.08827968e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827968e+00 1 -2.13285358e+01 9.29450334e+00 -6.44641565e+00 | -2.13285358e+01 9.29450334e+00 -6.44641565e+00 2 -3.20842912e+00 -1.52798253e+00 -2.80594832e+00 | -3.20842912e+00 -1.52798253e+00 -2.80594832e+00 3 1.16464234e+01 5.97552380e+00 1.13406436e+01 | 1.16464234e+01 5.97552380e+00 1.13406436e+01 4 1.28905415e+01 -1.37420446e+01 -2.08827968e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827968e+00 5 -2.13285358e+01 9.29450334e+00 -6.44641565e+00 | -2.13285358e+01 9.29450334e+00 -6.44641565e+00 6 -3.20842912e+00 -1.52798253e+00 -2.80594832e+00 | -3.20842912e+00 -1.52798253e+00 -2.80594832e+00 7 1.16464234e+01 5.97552380e+00 1.13406436e+01 | 1.16464234e+01 5.97552380e+00 1.13406436e+01 8 1.28905415e+01 -1.37420446e+01 -2.08827968e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827968e+00 9 -2.13285358e+01 9.29450334e+00 -6.44641565e+00 | -2.13285358e+01 9.29450334e+00 -6.44641565e+00 10 -3.20842912e+00 -1.52798253e+00 -2.80594832e+00 | -3.20842912e+00 -1.52798253e+00 -2.80594832e+00 11 1.16464234e+01 5.97552380e+00 1.13406436e+01 | 1.16464234e+01 5.97552380e+00 1.13406436e+01 12 1.28905415e+01 -1.37420446e+01 -2.08827968e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827968e+00 13 -2.13285358e+01 9.29450334e+00 -6.44641565e+00 | -2.13285358e+01 9.29450334e+00 -6.44641565e+00 14 -3.20842912e+00 -1.52798253e+00 -2.80594832e+00 | -3.20842912e+00 -1.52798253e+00 -2.80594832e+00 15 1.16464234e+01 5.97552380e+00 1.13406436e+01 | 1.16464234e+01 5.97552380e+00 1.13406436e+01 16 1.28905415e+01 -1.37420446e+01 -2.08827968e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827968e+00 17 -2.13285358e+01 9.29450334e+00 -6.44641565e+00 | -2.13285358e+01 9.29450334e+00 -6.44641565e+00 18 -3.20842912e+00 -1.52798253e+00 -2.80594832e+00 | -3.20842912e+00 -1.52798253e+00 -2.80594832e+00 19 1.16464234e+01 5.97552380e+00 1.13406436e+01 | 1.16464234e+01 5.97552380e+00 1.13406436e+01 20 1.28905415e+01 -1.37420446e+01 -2.08827968e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827968e+00 21 -2.13285358e+01 9.29450334e+00 -6.44641565e+00 | -2.13285358e+01 9.29450334e+00 -6.44641565e+00 22 -3.20842912e+00 -1.52798253e+00 -2.80594832e+00 | -3.20842912e+00 -1.52798253e+00 -2.80594832e+00 23 1.16464234e+01 5.97552380e+00 1.13406436e+01 | 1.16464234e+01 5.97552380e+00 1.13406436e+01 24 1.28905415e+01 -1.37420446e+01 -2.08827968e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827968e+00 25 -2.13285358e+01 9.29450334e+00 -6.44641565e+00 | -2.13285358e+01 9.29450334e+00 -6.44641565e+00 26 -3.20842912e+00 -1.52798253e+00 -2.80594832e+00 | -3.20842912e+00 -1.52798253e+00 -2.80594832e+00 27 1.16464234e+01 5.97552380e+00 1.13406436e+01 | 1.16464234e+01 5.97552380e+00 1.13406436e+01 28 1.28905415e+01 -1.37420446e+01 -2.08827968e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827968e+00 29 -2.13285358e+01 9.29450334e+00 -6.44641565e+00 | -2.13285358e+01 9.29450334e+00 -6.44641565e+00 30 -3.20842912e+00 -1.52798253e+00 -2.80594832e+00 | -3.20842912e+00 -1.52798253e+00 -2.80594832e+00 31 1.16464234e+01 5.97552380e+00 1.13406436e+01 | 1.16464234e+01 5.97552380e+00 1.13406436e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 82.495837160689 2^p V(r_1,...,r_N) = 82.49583716068915 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 2.11313144e+01 2.32806448e+01 -2.02860717e+01 | 2.11313144e+01 2.32806448e+01 -2.02860717e+01 1 -2.86912560e+01 -1.66407965e+01 -2.42802364e+01 | -2.86912560e+01 -1.66407965e+01 -2.42802364e+01 2 -1.30962662e+01 -6.78993984e+00 1.69304144e+01 | -1.30962662e+01 -6.78993984e+00 1.69304144e+01 3 2.06562077e+01 1.50091527e-01 2.76358937e+01 | 2.06562077e+01 1.50091527e-01 2.76358937e+01 4 2.11313144e+01 2.32806448e+01 -2.02860717e+01 | 2.11313144e+01 2.32806448e+01 -2.02860717e+01 5 -2.86912560e+01 -1.66407965e+01 -2.42802364e+01 | -2.86912560e+01 -1.66407965e+01 -2.42802364e+01 6 -1.30962662e+01 -6.78993984e+00 1.69304144e+01 | -1.30962662e+01 -6.78993984e+00 1.69304144e+01 7 2.06562077e+01 1.50091527e-01 2.76358937e+01 | 2.06562077e+01 1.50091527e-01 2.76358937e+01 8 2.11313144e+01 2.32806448e+01 -2.02860717e+01 | 2.11313144e+01 2.32806448e+01 -2.02860717e+01 9 -2.86912560e+01 -1.66407965e+01 -2.42802364e+01 | -2.86912560e+01 -1.66407965e+01 -2.42802364e+01 10 -1.30962662e+01 -6.78993984e+00 1.69304144e+01 | -1.30962662e+01 -6.78993984e+00 1.69304144e+01 11 2.06562077e+01 1.50091527e-01 2.76358937e+01 | 2.06562077e+01 1.50091527e-01 2.76358937e+01 12 2.11313144e+01 2.32806448e+01 -2.02860717e+01 | 2.11313144e+01 2.32806448e+01 -2.02860717e+01 13 -2.86912560e+01 -1.66407965e+01 -2.42802364e+01 | -2.86912560e+01 -1.66407965e+01 -2.42802364e+01 14 -1.30962662e+01 -6.78993984e+00 1.69304144e+01 | -1.30962662e+01 -6.78993984e+00 1.69304144e+01 15 2.06562077e+01 1.50091527e-01 2.76358937e+01 | 2.06562077e+01 1.50091527e-01 2.76358937e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 70.92099049497041 2^p V(r_1,...,r_N) = 70.92099049497054 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 1.32877071e+01 -2.15583149e+01 -1.17334530e+01 | 1.32877071e+01 -2.15583149e+01 -1.17334530e+01 1 -1.55247026e+01 2.12418955e+01 -3.49418531e+00 | -1.55247026e+01 2.12418955e+01 -3.49418531e+00 2 -1.50706742e+01 -2.43378323e+01 6.93570092e+00 | -1.50706742e+01 -2.43378323e+01 6.93570092e+00 3 1.73076698e+01 2.46542517e+01 8.29193734e+00 | 1.73076698e+01 2.46542517e+01 8.29193734e+00 4 1.32877071e+01 -2.15583149e+01 -1.17334530e+01 | 1.32877071e+01 -2.15583149e+01 -1.17334530e+01 5 -1.55247026e+01 2.12418955e+01 -3.49418531e+00 | -1.55247026e+01 2.12418955e+01 -3.49418531e+00 6 -1.50706742e+01 -2.43378323e+01 6.93570092e+00 | -1.50706742e+01 -2.43378323e+01 6.93570092e+00 7 1.73076698e+01 2.46542517e+01 8.29193734e+00 | 1.73076698e+01 2.46542517e+01 8.29193734e+00 8 1.32877071e+01 -2.15583149e+01 -1.17334530e+01 | 1.32877071e+01 -2.15583149e+01 -1.17334530e+01 9 -1.55247026e+01 2.12418955e+01 -3.49418531e+00 | -1.55247026e+01 2.12418955e+01 -3.49418531e+00 10 -1.50706742e+01 -2.43378323e+01 6.93570092e+00 | -1.50706742e+01 -2.43378323e+01 6.93570092e+00 11 1.73076698e+01 2.46542517e+01 8.29193734e+00 | 1.73076698e+01 2.46542517e+01 8.29193734e+00 12 1.32877071e+01 -2.15583149e+01 -1.17334530e+01 | 1.32877071e+01 -2.15583149e+01 -1.17334530e+01 13 -1.55247026e+01 2.12418955e+01 -3.49418531e+00 | -1.55247026e+01 2.12418955e+01 -3.49418531e+00 14 -1.50706742e+01 -2.43378323e+01 6.93570092e+00 | -1.50706742e+01 -2.43378323e+01 6.93570092e+00 15 1.73076698e+01 2.46542517e+01 8.29193734e+00 | 1.73076698e+01 2.46542517e+01 8.29193734e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 24.106911585955885 2^p V(r_1,...,r_N) = 24.10691158595589 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 1.08409692e+01 -2.23078814e+01 -1.68401895e+01 | 1.08409692e+01 -2.23078814e+01 -1.68401895e+01 1 -1.34555283e+01 2.05549929e+01 -1.58813703e+01 | -1.34555283e+01 2.05549929e+01 -1.58813703e+01 2 -1.13895207e+01 -1.78687082e+01 1.78967126e+01 | -1.13895207e+01 -1.78687082e+01 1.78967126e+01 3 1.40040798e+01 1.96215968e+01 1.48248472e+01 | 1.40040798e+01 1.96215968e+01 1.48248472e+01 4 1.08409692e+01 -2.23078814e+01 -1.68401895e+01 | 1.08409692e+01 -2.23078814e+01 -1.68401895e+01 5 -1.34555283e+01 2.05549929e+01 -1.58813703e+01 | -1.34555283e+01 2.05549929e+01 -1.58813703e+01 6 -1.13895207e+01 -1.78687082e+01 1.78967126e+01 | -1.13895207e+01 -1.78687082e+01 1.78967126e+01 7 1.40040798e+01 1.96215968e+01 1.48248472e+01 | 1.40040798e+01 1.96215968e+01 1.48248472e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 71.12898366686908 2^p V(r_1,...,r_N) = 71.12898366686895 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 -1.75945991e+01 2.36652055e-01 -4.79310874e+00 | -1.75945991e+01 2.36652055e-01 -4.79310874e+00 1 1.78149201e+01 -1.70812115e+01 1.10231236e+01 | 1.78149201e+01 -1.70812115e+01 1.10231236e+01 2 1.93131688e+01 1.85043379e+01 -1.72580802e+01 | 1.93131688e+01 1.85043379e+01 -1.72580802e+01 3 -1.95334898e+01 -1.65977845e+00 1.10280653e+01 | -1.95334898e+01 -1.65977845e+00 1.10280653e+01 4 -1.75945991e+01 2.36652055e-01 -4.79310874e+00 | -1.75945991e+01 2.36652055e-01 -4.79310874e+00 5 1.78149201e+01 -1.70812115e+01 1.10231236e+01 | 1.78149201e+01 -1.70812115e+01 1.10231236e+01 6 1.93131688e+01 1.85043379e+01 -1.72580802e+01 | 1.93131688e+01 1.85043379e+01 -1.72580802e+01 7 -1.95334898e+01 -1.65977845e+00 1.10280653e+01 | -1.95334898e+01 -1.65977845e+00 1.10280653e+01 8 -1.75945991e+01 2.36652055e-01 -4.79310874e+00 | -1.75945991e+01 2.36652055e-01 -4.79310874e+00 9 1.78149201e+01 -1.70812115e+01 1.10231236e+01 | 1.78149201e+01 -1.70812115e+01 1.10231236e+01 10 1.93131688e+01 1.85043379e+01 -1.72580802e+01 | 1.93131688e+01 1.85043379e+01 -1.72580802e+01 11 -1.95334898e+01 -1.65977845e+00 1.10280653e+01 | -1.95334898e+01 -1.65977845e+00 1.10280653e+01 12 -1.75945991e+01 2.36652055e-01 -4.79310874e+00 | -1.75945991e+01 2.36652055e-01 -4.79310874e+00 13 1.78149201e+01 -1.70812115e+01 1.10231236e+01 | 1.78149201e+01 -1.70812115e+01 1.10231236e+01 14 1.93131688e+01 1.85043379e+01 -1.72580802e+01 | 1.93131688e+01 1.85043379e+01 -1.72580802e+01 15 -1.95334898e+01 -1.65977845e+00 1.10280653e+01 | -1.95334898e+01 -1.65977845e+00 1.10280653e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31.69869546290058 2^p V(r_1,...,r_N) = 31.698695462900574 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 -2.63495690e+01 -5.88460206e-01 -2.22191708e+01 | -2.63495690e+01 -5.88460206e-01 -2.22191708e+01 1 1.90733672e+01 6.37043176e+00 -1.87738100e+01 | 1.90733672e+01 6.37043176e+00 -1.87738100e+01 2 2.51677526e+01 -1.58683121e-01 2.23247308e+01 | 2.51677526e+01 -1.58683121e-01 2.23247308e+01 3 -1.78915507e+01 -5.62328844e+00 1.86682501e+01 | -1.78915507e+01 -5.62328844e+00 1.86682501e+01 4 -2.63495690e+01 -5.88460206e-01 -2.22191708e+01 | -2.63495690e+01 -5.88460206e-01 -2.22191708e+01 5 1.90733672e+01 6.37043176e+00 -1.87738100e+01 | 1.90733672e+01 6.37043176e+00 -1.87738100e+01 6 2.51677526e+01 -1.58683121e-01 2.23247308e+01 | 2.51677526e+01 -1.58683121e-01 2.23247308e+01 7 -1.78915507e+01 -5.62328844e+00 1.86682501e+01 | -1.78915507e+01 -5.62328844e+00 1.86682501e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 51.46600571361587 2^p V(r_1,...,r_N) = 51.466005713615864 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 -2.49645915e+01 -2.28675377e+01 1.34835459e+01 | -2.49645915e+01 -2.28675377e+01 1.34835459e+01 1 2.54102278e+01 2.14912054e+01 -1.39774679e+01 | 2.54102278e+01 2.14912054e+01 -1.39774679e+01 2 3.30996401e+01 -2.48918001e+01 -3.46026807e+00 | 3.30996401e+01 -2.48918001e+01 -3.46026807e+00 3 -3.35452764e+01 2.62681324e+01 3.95419009e+00 | -3.35452764e+01 2.62681324e+01 3.95419009e+00 4 -2.49645915e+01 -2.28675377e+01 1.34835459e+01 | -2.49645915e+01 -2.28675377e+01 1.34835459e+01 5 2.54102278e+01 2.14912054e+01 -1.39774679e+01 | 2.54102278e+01 2.14912054e+01 -1.39774679e+01 6 3.30996401e+01 -2.48918001e+01 -3.46026807e+00 | 3.30996401e+01 -2.48918001e+01 -3.46026807e+00 7 -3.35452764e+01 2.62681324e+01 3.95419009e+00 | -3.35452764e+01 2.62681324e+01 3.95419009e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-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)) = 33.43095708776093 2^p V(r_1,...,r_N) = 33.43095708776125 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 -5.51895227e+00 -1.59390990e+01 -1.95312736e+01 | -5.51895227e+00 -1.59390990e+01 -1.95312736e+01 1 3.57564635e+00 3.99062431e+00 -1.48782465e+01 | 3.57564635e+00 3.99062431e+00 -1.48782465e+01 2 4.07904157e+00 -3.88969444e+00 1.33583316e+01 | 4.07904157e+00 -3.88969444e+00 1.33583316e+01 3 -2.13573564e+00 1.58381691e+01 2.10511885e+01 | -2.13573564e+00 1.58381691e+01 2.10511885e+01 4 -5.51895227e+00 -1.59390990e+01 -1.95312736e+01 | -5.51895227e+00 -1.59390990e+01 -1.95312736e+01 5 3.57564635e+00 3.99062431e+00 -1.48782465e+01 | 3.57564635e+00 3.99062431e+00 -1.48782465e+01 6 4.07904157e+00 -3.88969444e+00 1.33583316e+01 | 4.07904157e+00 -3.88969444e+00 1.33583316e+01 7 -2.13573564e+00 1.58381691e+01 2.10511885e+01 | -2.13573564e+00 1.58381691e+01 2.10511885e+01 8 -5.51895227e+00 -1.59390990e+01 -1.95312736e+01 | -5.51895227e+00 -1.59390990e+01 -1.95312736e+01 9 3.57564635e+00 3.99062431e+00 -1.48782465e+01 | 3.57564635e+00 3.99062431e+00 -1.48782465e+01 10 4.07904157e+00 -3.88969444e+00 1.33583316e+01 | 4.07904157e+00 -3.88969444e+00 1.33583316e+01 11 -2.13573564e+00 1.58381691e+01 2.10511885e+01 | -2.13573564e+00 1.58381691e+01 2.10511885e+01 12 -5.51895227e+00 -1.59390990e+01 -1.95312736e+01 | -5.51895227e+00 -1.59390990e+01 -1.95312736e+01 13 3.57564635e+00 3.99062431e+00 -1.48782465e+01 | 3.57564635e+00 3.99062431e+00 -1.48782465e+01 14 4.07904157e+00 -3.88969444e+00 1.33583316e+01 | 4.07904157e+00 -3.88969444e+00 1.33583316e+01 15 -2.13573564e+00 1.58381691e+01 2.10511885e+01 | -2.13573564e+00 1.58381691e+01 2.10511885e+01 16 -5.51895227e+00 -1.59390990e+01 -1.95312736e+01 | -5.51895227e+00 -1.59390990e+01 -1.95312736e+01 17 3.57564635e+00 3.99062431e+00 -1.48782465e+01 | 3.57564635e+00 3.99062431e+00 -1.48782465e+01 18 4.07904157e+00 -3.88969444e+00 1.33583316e+01 | 4.07904157e+00 -3.88969444e+00 1.33583316e+01 19 -2.13573564e+00 1.58381691e+01 2.10511885e+01 | -2.13573564e+00 1.58381691e+01 2.10511885e+01 20 -5.51895227e+00 -1.59390990e+01 -1.95312736e+01 | -5.51895227e+00 -1.59390990e+01 -1.95312736e+01 21 3.57564635e+00 3.99062431e+00 -1.48782465e+01 | 3.57564635e+00 3.99062431e+00 -1.48782465e+01 22 4.07904157e+00 -3.88969444e+00 1.33583316e+01 | 4.07904157e+00 -3.88969444e+00 1.33583316e+01 23 -2.13573564e+00 1.58381691e+01 2.10511885e+01 | -2.13573564e+00 1.58381691e+01 2.10511885e+01 24 -5.51895227e+00 -1.59390990e+01 -1.95312736e+01 | -5.51895227e+00 -1.59390990e+01 -1.95312736e+01 25 3.57564635e+00 3.99062431e+00 -1.48782465e+01 | 3.57564635e+00 3.99062431e+00 -1.48782465e+01 26 4.07904157e+00 -3.88969444e+00 1.33583316e+01 | 4.07904157e+00 -3.88969444e+00 1.33583316e+01 27 -2.13573564e+00 1.58381691e+01 2.10511885e+01 | -2.13573564e+00 1.58381691e+01 2.10511885e+01 28 -5.51895227e+00 -1.59390990e+01 -1.95312736e+01 | -5.51895227e+00 -1.59390990e+01 -1.95312736e+01 29 3.57564635e+00 3.99062431e+00 -1.48782465e+01 | 3.57564635e+00 3.99062431e+00 -1.48782465e+01 30 4.07904157e+00 -3.88969444e+00 1.33583316e+01 | 4.07904157e+00 -3.88969444e+00 1.33583316e+01 31 -2.13573564e+00 1.58381691e+01 2.10511885e+01 | -2.13573564e+00 1.58381691e+01 2.10511885e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-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)) = 2.864637918360351 2^p V(r_1,...,r_N) = 2.8646379183604056 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 8.78234012e-01 -3.22997196e+00 -1.25785998e+01 | 8.78234012e-01 -3.22997196e+00 -1.25785998e+01 1 -6.94050019e-01 5.60250775e+00 -1.50217235e+01 | -6.94050019e-01 5.60250775e+00 -1.50217235e+01 2 1.21877627e+01 -1.61552527e+01 1.44799223e+01 | 1.21877627e+01 -1.61552527e+01 1.44799223e+01 3 -1.23719467e+01 1.37827169e+01 1.31204009e+01 | -1.23719467e+01 1.37827169e+01 1.31204009e+01 4 8.78234012e-01 -3.22997196e+00 -1.25785998e+01 | 8.78234012e-01 -3.22997196e+00 -1.25785998e+01 5 -6.94050019e-01 5.60250775e+00 -1.50217235e+01 | -6.94050019e-01 5.60250775e+00 -1.50217235e+01 6 1.21877627e+01 -1.61552527e+01 1.44799223e+01 | 1.21877627e+01 -1.61552527e+01 1.44799223e+01 7 -1.23719467e+01 1.37827169e+01 1.31204009e+01 | -1.23719467e+01 1.37827169e+01 1.31204009e+01 8 8.78234012e-01 -3.22997196e+00 -1.25785998e+01 | 8.78234012e-01 -3.22997196e+00 -1.25785998e+01 9 -6.94050019e-01 5.60250775e+00 -1.50217235e+01 | -6.94050019e-01 5.60250775e+00 -1.50217235e+01 10 1.21877627e+01 -1.61552527e+01 1.44799223e+01 | 1.21877627e+01 -1.61552527e+01 1.44799223e+01 11 -1.23719467e+01 1.37827169e+01 1.31204009e+01 | -1.23719467e+01 1.37827169e+01 1.31204009e+01 12 8.78234012e-01 -3.22997196e+00 -1.25785998e+01 | 8.78234012e-01 -3.22997196e+00 -1.25785998e+01 13 -6.94050019e-01 5.60250775e+00 -1.50217235e+01 | -6.94050019e-01 5.60250775e+00 -1.50217235e+01 14 1.21877627e+01 -1.61552527e+01 1.44799223e+01 | 1.21877627e+01 -1.61552527e+01 1.44799223e+01 15 -1.23719467e+01 1.37827169e+01 1.31204009e+01 | -1.23719467e+01 1.37827169e+01 1.31204009e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-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)) = 62.23007169770988 2^p V(r_1,...,r_N) = 62.230071697709874 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 -1.02706762e+01 -3.69931186e+01 -1.63790005e+01 | -1.02706762e+01 -3.69931186e+01 -1.63790005e+01 1 1.21620371e+01 2.87153273e+01 -7.22913689e+00 | 1.21620371e+01 2.87153273e+01 -7.22913689e+00 2 -1.49616766e+01 -3.11641404e+01 1.08879026e+01 | -1.49616766e+01 -3.11641404e+01 1.08879026e+01 3 1.30703157e+01 3.94419317e+01 1.27202348e+01 | 1.30703157e+01 3.94419317e+01 1.27202348e+01 4 -1.02706762e+01 -3.69931186e+01 -1.63790005e+01 | -1.02706762e+01 -3.69931186e+01 -1.63790005e+01 5 1.21620371e+01 2.87153273e+01 -7.22913689e+00 | 1.21620371e+01 2.87153273e+01 -7.22913689e+00 6 -1.49616766e+01 -3.11641404e+01 1.08879026e+01 | -1.49616766e+01 -3.11641404e+01 1.08879026e+01 7 1.30703157e+01 3.94419317e+01 1.27202348e+01 | 1.30703157e+01 3.94419317e+01 1.27202348e+01 8 -1.02706762e+01 -3.69931186e+01 -1.63790005e+01 | -1.02706762e+01 -3.69931186e+01 -1.63790005e+01 9 1.21620371e+01 2.87153273e+01 -7.22913689e+00 | 1.21620371e+01 2.87153273e+01 -7.22913689e+00 10 -1.49616766e+01 -3.11641404e+01 1.08879026e+01 | -1.49616766e+01 -3.11641404e+01 1.08879026e+01 11 1.30703157e+01 3.94419317e+01 1.27202348e+01 | 1.30703157e+01 3.94419317e+01 1.27202348e+01 12 -1.02706762e+01 -3.69931186e+01 -1.63790005e+01 | -1.02706762e+01 -3.69931186e+01 -1.63790005e+01 13 1.21620371e+01 2.87153273e+01 -7.22913689e+00 | 1.21620371e+01 2.87153273e+01 -7.22913689e+00 14 -1.49616766e+01 -3.11641404e+01 1.08879026e+01 | -1.49616766e+01 -3.11641404e+01 1.08879026e+01 15 1.30703157e+01 3.94419317e+01 1.27202348e+01 | 1.30703157e+01 3.94419317e+01 1.27202348e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-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)) = -3.409516613932949 2^p V(r_1,...,r_N) = -3.4095166139329525 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 5.28330855e+00 -1.35606911e+01 -7.51279900e+00 | 5.28330855e+00 -1.35606911e+01 -7.51279900e+00 1 -8.72605455e+00 1.07775729e+01 -1.21447597e+01 | -8.72605455e+00 1.07775729e+01 -1.21447597e+01 2 2.20756687e+00 -6.47936939e+00 7.02087533e+00 | 2.20756687e+00 -6.47936939e+00 7.02087533e+00 3 1.23517913e+00 9.26248756e+00 1.26366834e+01 | 1.23517913e+00 9.26248756e+00 1.26366834e+01 4 5.28330855e+00 -1.35606911e+01 -7.51279900e+00 | 5.28330855e+00 -1.35606911e+01 -7.51279900e+00 5 -8.72605455e+00 1.07775729e+01 -1.21447597e+01 | -8.72605455e+00 1.07775729e+01 -1.21447597e+01 6 2.20756687e+00 -6.47936939e+00 7.02087533e+00 | 2.20756687e+00 -6.47936939e+00 7.02087533e+00 7 1.23517913e+00 9.26248756e+00 1.26366834e+01 | 1.23517913e+00 9.26248756e+00 1.26366834e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-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)) = 30.562300762438927 2^p V(r_1,...,r_N) = 30.562300762438955 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 -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 | -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 1 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 | 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 2 2.18549483e+01 8.84193110e+00 1.75432283e+01 | 2.18549483e+01 8.84193110e+00 1.75432283e+01 3 -1.51592674e+01 6.59850213e+00 3.13795043e+00 | -1.51592674e+01 6.59850213e+00 3.13795043e+00 4 -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 | -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 5 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 | 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 6 2.18549483e+01 8.84193110e+00 1.75432283e+01 | 2.18549483e+01 8.84193110e+00 1.75432283e+01 7 -1.51592674e+01 6.59850213e+00 3.13795043e+00 | -1.51592674e+01 6.59850213e+00 3.13795043e+00 8 -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 | -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 9 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 | 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 10 2.18549483e+01 8.84193110e+00 1.75432283e+01 | 2.18549483e+01 8.84193110e+00 1.75432283e+01 11 -1.51592674e+01 6.59850213e+00 3.13795043e+00 | -1.51592674e+01 6.59850213e+00 3.13795043e+00 12 -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 | -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 13 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 | 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 14 2.18549483e+01 8.84193110e+00 1.75432283e+01 | 2.18549483e+01 8.84193110e+00 1.75432283e+01 15 -1.51592674e+01 6.59850213e+00 3.13795043e+00 | -1.51592674e+01 6.59850213e+00 3.13795043e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-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)) = -1.007692652556258 2^p V(r_1,...,r_N) = -1.007692652556255 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 -8.71375609e+00 -1.26665485e+01 -1.63479589e+01 | -8.71375609e+00 -1.26665485e+01 -1.63479589e+01 1 1.53597214e+01 5.10318760e+00 -5.93154033e+00 | 1.53597214e+01 5.10318760e+00 -5.93154033e+00 2 8.50953373e+00 1.18603001e+00 9.16171048e+00 | 8.50953373e+00 1.18603001e+00 9.16171048e+00 3 -1.51554990e+01 6.37733085e+00 1.31177888e+01 | -1.51554990e+01 6.37733085e+00 1.31177888e+01 4 -8.71375609e+00 -1.26665485e+01 -1.63479589e+01 | -8.71375609e+00 -1.26665485e+01 -1.63479589e+01 5 1.53597214e+01 5.10318760e+00 -5.93154033e+00 | 1.53597214e+01 5.10318760e+00 -5.93154033e+00 6 8.50953373e+00 1.18603001e+00 9.16171048e+00 | 8.50953373e+00 1.18603001e+00 9.16171048e+00 7 -1.51554990e+01 6.37733085e+00 1.31177888e+01 | -1.51554990e+01 6.37733085e+00 1.31177888e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-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)) = 0.9722091618706016 2^p V(r_1,...,r_N) = 0.9722091618706045 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 -1.00619802e+01 -1.53080494e+01 -6.33938722e+00 | -1.00619802e+01 -1.53080494e+01 -6.33938722e+00 1 6.24838997e+00 8.90213172e+00 -2.01640915e+00 | 6.24838997e+00 8.90213172e+00 -2.01640915e+00 2 1.99602430e+01 -1.03365508e+01 5.78313581e+00 | 1.99602430e+01 -1.03365508e+01 5.78313581e+00 3 -1.61466528e+01 1.67424685e+01 2.57266057e+00 | -1.61466528e+01 1.67424685e+01 2.57266057e+00 4 -1.00619802e+01 -1.53080494e+01 -6.33938722e+00 | -1.00619802e+01 -1.53080494e+01 -6.33938722e+00 5 6.24838997e+00 8.90213172e+00 -2.01640915e+00 | 6.24838997e+00 8.90213172e+00 -2.01640915e+00 6 1.99602430e+01 -1.03365508e+01 5.78313581e+00 | 1.99602430e+01 -1.03365508e+01 5.78313581e+00 7 -1.61466528e+01 1.67424685e+01 2.57266057e+00 | -1.61466528e+01 1.67424685e+01 2.57266057e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Fe, PBC = TTT (Configuration in file "config-AlFe-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)) = 102.18417283881521 2^p V(r_1,...,r_N) = 102.1841728388154 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 1.31580730e+01 -1.80518604e+01 -1.33694579e+01 | 1.31580730e+01 -1.80518604e+01 -1.33694579e+01 1 -1.14689568e+01 -2.52261645e+01 1.89050848e+01 | -1.14689568e+01 -2.52261645e+01 1.89050848e+01 2 -1.39580509e+01 1.65619719e+01 -1.66774864e+01 | -1.39580509e+01 1.65619719e+01 -1.66774864e+01 3 1.22689347e+01 2.67160529e+01 1.11418595e+01 | 1.22689347e+01 2.67160529e+01 1.11418595e+01 4 1.31580730e+01 -1.80518604e+01 -1.33694579e+01 | 1.31580730e+01 -1.80518604e+01 -1.33694579e+01 5 -1.14689568e+01 -2.52261645e+01 1.89050848e+01 | -1.14689568e+01 -2.52261645e+01 1.89050848e+01 6 -1.39580509e+01 1.65619719e+01 -1.66774864e+01 | -1.39580509e+01 1.65619719e+01 -1.66774864e+01 7 1.22689347e+01 2.67160529e+01 1.11418595e+01 | 1.22689347e+01 2.67160529e+01 1.11418595e+01 8 1.31580730e+01 -1.80518604e+01 -1.33694579e+01 | 1.31580730e+01 -1.80518604e+01 -1.33694579e+01 9 -1.14689568e+01 -2.52261645e+01 1.89050848e+01 | -1.14689568e+01 -2.52261645e+01 1.89050848e+01 10 -1.39580509e+01 1.65619719e+01 -1.66774864e+01 | -1.39580509e+01 1.65619719e+01 -1.66774864e+01 11 1.22689347e+01 2.67160529e+01 1.11418595e+01 | 1.22689347e+01 2.67160529e+01 1.11418595e+01 12 1.31580730e+01 -1.80518604e+01 -1.33694579e+01 | 1.31580730e+01 -1.80518604e+01 -1.33694579e+01 13 -1.14689568e+01 -2.52261645e+01 1.89050848e+01 | -1.14689568e+01 -2.52261645e+01 1.89050848e+01 14 -1.39580509e+01 1.65619719e+01 -1.66774864e+01 | -1.39580509e+01 1.65619719e+01 -1.66774864e+01 15 1.22689347e+01 2.67160529e+01 1.11418595e+01 | 1.22689347e+01 2.67160529e+01 1.11418595e+01 16 1.31580730e+01 -1.80518604e+01 -1.33694579e+01 | 1.31580730e+01 -1.80518604e+01 -1.33694579e+01 17 -1.14689568e+01 -2.52261645e+01 1.89050848e+01 | -1.14689568e+01 -2.52261645e+01 1.89050848e+01 18 -1.39580509e+01 1.65619719e+01 -1.66774864e+01 | -1.39580509e+01 1.65619719e+01 -1.66774864e+01 19 1.22689347e+01 2.67160529e+01 1.11418595e+01 | 1.22689347e+01 2.67160529e+01 1.11418595e+01 20 1.31580730e+01 -1.80518604e+01 -1.33694579e+01 | 1.31580730e+01 -1.80518604e+01 -1.33694579e+01 21 -1.14689568e+01 -2.52261645e+01 1.89050848e+01 | -1.14689568e+01 -2.52261645e+01 1.89050848e+01 22 -1.39580509e+01 1.65619719e+01 -1.66774864e+01 | -1.39580509e+01 1.65619719e+01 -1.66774864e+01 23 1.22689347e+01 2.67160529e+01 1.11418595e+01 | 1.22689347e+01 2.67160529e+01 1.11418595e+01 24 1.31580730e+01 -1.80518604e+01 -1.33694579e+01 | 1.31580730e+01 -1.80518604e+01 -1.33694579e+01 25 -1.14689568e+01 -2.52261645e+01 1.89050848e+01 | -1.14689568e+01 -2.52261645e+01 1.89050848e+01 26 -1.39580509e+01 1.65619719e+01 -1.66774864e+01 | -1.39580509e+01 1.65619719e+01 -1.66774864e+01 27 1.22689347e+01 2.67160529e+01 1.11418595e+01 | 1.22689347e+01 2.67160529e+01 1.11418595e+01 28 1.31580730e+01 -1.80518604e+01 -1.33694579e+01 | 1.31580730e+01 -1.80518604e+01 -1.33694579e+01 29 -1.14689568e+01 -2.52261645e+01 1.89050848e+01 | -1.14689568e+01 -2.52261645e+01 1.89050848e+01 30 -1.39580509e+01 1.65619719e+01 -1.66774864e+01 | -1.39580509e+01 1.65619719e+01 -1.66774864e+01 31 1.22689347e+01 2.67160529e+01 1.11418595e+01 | 1.22689347e+01 2.67160529e+01 1.11418595e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Fe, PBC = TTF (Configuration in file "config-AlFe-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)) = 15.214368571002167 2^p V(r_1,...,r_N) = 15.214368571002124 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 1.10529423e+01 4.22940206e+00 -1.34009626e+01 | 1.10529423e+01 4.22940206e+00 -1.34009626e+01 1 -2.71002822e+01 5.20211380e-03 -2.32950804e+01 | -2.71002822e+01 5.20211380e-03 -2.32950804e+01 2 -3.81269224e+00 -1.39308973e+00 7.00256837e+00 | -3.81269224e+00 -1.39308973e+00 7.00256837e+00 3 1.98600321e+01 -2.84151445e+00 2.96934747e+01 | 1.98600321e+01 -2.84151445e+00 2.96934747e+01 4 1.10529423e+01 4.22940206e+00 -1.34009626e+01 | 1.10529423e+01 4.22940206e+00 -1.34009626e+01 5 -2.71002822e+01 5.20211380e-03 -2.32950804e+01 | -2.71002822e+01 5.20211380e-03 -2.32950804e+01 6 -3.81269224e+00 -1.39308973e+00 7.00256837e+00 | -3.81269224e+00 -1.39308973e+00 7.00256837e+00 7 1.98600321e+01 -2.84151445e+00 2.96934747e+01 | 1.98600321e+01 -2.84151445e+00 2.96934747e+01 8 1.10529423e+01 4.22940206e+00 -1.34009626e+01 | 1.10529423e+01 4.22940206e+00 -1.34009626e+01 9 -2.71002822e+01 5.20211380e-03 -2.32950804e+01 | -2.71002822e+01 5.20211380e-03 -2.32950804e+01 10 -3.81269224e+00 -1.39308973e+00 7.00256837e+00 | -3.81269224e+00 -1.39308973e+00 7.00256837e+00 11 1.98600321e+01 -2.84151445e+00 2.96934747e+01 | 1.98600321e+01 -2.84151445e+00 2.96934747e+01 12 1.10529423e+01 4.22940206e+00 -1.34009626e+01 | 1.10529423e+01 4.22940206e+00 -1.34009626e+01 13 -2.71002822e+01 5.20211380e-03 -2.32950804e+01 | -2.71002822e+01 5.20211380e-03 -2.32950804e+01 14 -3.81269224e+00 -1.39308973e+00 7.00256837e+00 | -3.81269224e+00 -1.39308973e+00 7.00256837e+00 15 1.98600321e+01 -2.84151445e+00 2.96934747e+01 | 1.98600321e+01 -2.84151445e+00 2.96934747e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Fe, PBC = TFT (Configuration in file "config-AlFe-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)) = -8.108274618157042 2^p V(r_1,...,r_N) = -8.10827461815706 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 2.79092569e+00 -1.21064557e+01 -1.12116873e+00 | 2.79092569e+00 -1.21064557e+01 -1.12116873e+00 1 3.61498578e+00 1.40397676e+01 -9.44638484e-01 | 3.61498578e+00 1.40397676e+01 -9.44638484e-01 2 2.09302217e+00 -1.38560876e+01 1.84302767e+00 | 2.09302217e+00 -1.38560876e+01 1.84302767e+00 3 -8.49893364e+00 1.19227757e+01 2.22779545e-01 | -8.49893364e+00 1.19227757e+01 2.22779545e-01 4 2.79092569e+00 -1.21064557e+01 -1.12116873e+00 | 2.79092569e+00 -1.21064557e+01 -1.12116873e+00 5 3.61498578e+00 1.40397676e+01 -9.44638484e-01 | 3.61498578e+00 1.40397676e+01 -9.44638484e-01 6 2.09302217e+00 -1.38560876e+01 1.84302767e+00 | 2.09302217e+00 -1.38560876e+01 1.84302767e+00 7 -8.49893364e+00 1.19227757e+01 2.22779545e-01 | -8.49893364e+00 1.19227757e+01 2.22779545e-01 8 2.79092569e+00 -1.21064557e+01 -1.12116873e+00 | 2.79092569e+00 -1.21064557e+01 -1.12116873e+00 9 3.61498578e+00 1.40397676e+01 -9.44638484e-01 | 3.61498578e+00 1.40397676e+01 -9.44638484e-01 10 2.09302217e+00 -1.38560876e+01 1.84302767e+00 | 2.09302217e+00 -1.38560876e+01 1.84302767e+00 11 -8.49893364e+00 1.19227757e+01 2.22779545e-01 | -8.49893364e+00 1.19227757e+01 2.22779545e-01 12 2.79092569e+00 -1.21064557e+01 -1.12116873e+00 | 2.79092569e+00 -1.21064557e+01 -1.12116873e+00 13 3.61498578e+00 1.40397676e+01 -9.44638484e-01 | 3.61498578e+00 1.40397676e+01 -9.44638484e-01 14 2.09302217e+00 -1.38560876e+01 1.84302767e+00 | 2.09302217e+00 -1.38560876e+01 1.84302767e+00 15 -8.49893364e+00 1.19227757e+01 2.22779545e-01 | -8.49893364e+00 1.19227757e+01 2.22779545e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Fe, PBC = TFF (Configuration in file "config-AlFe-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)) = 1.9207556746587358 2^p V(r_1,...,r_N) = 1.9207556746587389 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 -8.85906340e+00 -2.09272082e+01 -1.57585980e+01 | -8.85906340e+00 -2.09272082e+01 -1.57585980e+01 1 1.22052114e+01 1.29901012e+01 -1.13408265e+01 | 1.22052114e+01 1.29901012e+01 -1.13408265e+01 2 6.94613130e+00 -8.47814464e+00 7.39354334e+00 | 6.94613130e+00 -8.47814464e+00 7.39354334e+00 3 -1.02922793e+01 1.64152517e+01 1.97058812e+01 | -1.02922793e+01 1.64152517e+01 1.97058812e+01 4 -8.85906340e+00 -2.09272082e+01 -1.57585980e+01 | -8.85906340e+00 -2.09272082e+01 -1.57585980e+01 5 1.22052114e+01 1.29901012e+01 -1.13408265e+01 | 1.22052114e+01 1.29901012e+01 -1.13408265e+01 6 6.94613130e+00 -8.47814464e+00 7.39354334e+00 | 6.94613130e+00 -8.47814464e+00 7.39354334e+00 7 -1.02922793e+01 1.64152517e+01 1.97058812e+01 | -1.02922793e+01 1.64152517e+01 1.97058812e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Fe, PBC = FTT (Configuration in file "config-AlFe-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)) = -2.247226156782796 2^p V(r_1,...,r_N) = -2.2472261567827836 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 -7.97057982e+00 -5.63857403e+00 -4.57858298e+00 | -7.97057982e+00 -5.63857403e+00 -4.57858298e+00 1 8.57293887e+00 -7.02400216e+00 1.43980968e-01 | 8.57293887e+00 -7.02400216e+00 1.43980968e-01 2 8.08843882e+00 8.33625632e+00 5.19756350e+00 | 8.08843882e+00 8.33625632e+00 5.19756350e+00 3 -8.69079787e+00 4.32631987e+00 -7.62961488e-01 | -8.69079787e+00 4.32631987e+00 -7.62961488e-01 4 -7.97057982e+00 -5.63857403e+00 -4.57858298e+00 | -7.97057982e+00 -5.63857403e+00 -4.57858298e+00 5 8.57293887e+00 -7.02400216e+00 1.43980968e-01 | 8.57293887e+00 -7.02400216e+00 1.43980968e-01 6 8.08843882e+00 8.33625632e+00 5.19756350e+00 | 8.08843882e+00 8.33625632e+00 5.19756350e+00 7 -8.69079787e+00 4.32631987e+00 -7.62961488e-01 | -8.69079787e+00 4.32631987e+00 -7.62961488e-01 8 -7.97057982e+00 -5.63857403e+00 -4.57858298e+00 | -7.97057982e+00 -5.63857403e+00 -4.57858298e+00 9 8.57293887e+00 -7.02400216e+00 1.43980968e-01 | 8.57293887e+00 -7.02400216e+00 1.43980968e-01 10 8.08843882e+00 8.33625632e+00 5.19756350e+00 | 8.08843882e+00 8.33625632e+00 5.19756350e+00 11 -8.69079787e+00 4.32631987e+00 -7.62961488e-01 | -8.69079787e+00 4.32631987e+00 -7.62961488e-01 12 -7.97057982e+00 -5.63857403e+00 -4.57858298e+00 | -7.97057982e+00 -5.63857403e+00 -4.57858298e+00 13 8.57293887e+00 -7.02400216e+00 1.43980968e-01 | 8.57293887e+00 -7.02400216e+00 1.43980968e-01 14 8.08843882e+00 8.33625632e+00 5.19756350e+00 | 8.08843882e+00 8.33625632e+00 5.19756350e+00 15 -8.69079787e+00 4.32631987e+00 -7.62961488e-01 | -8.69079787e+00 4.32631987e+00 -7.62961488e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Fe, PBC = FTF (Configuration in file "config-AlFe-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)) = -0.17954865191132685 2^p V(r_1,...,r_N) = -0.17954865191133362 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 -8.82170307e+00 -3.88531037e+00 -1.52970513e+01 | -8.82170307e+00 -3.88531037e+00 -1.52970513e+01 1 4.87043136e+00 2.17817321e+00 -9.22550666e+00 | 4.87043136e+00 2.17817321e+00 -9.22550666e+00 2 1.35508898e+01 -8.31004920e+00 7.86749326e+00 | 1.35508898e+01 -8.31004920e+00 7.86749326e+00 3 -9.59961810e+00 1.00171864e+01 1.66550647e+01 | -9.59961810e+00 1.00171864e+01 1.66550647e+01 4 -8.82170307e+00 -3.88531037e+00 -1.52970513e+01 | -8.82170307e+00 -3.88531037e+00 -1.52970513e+01 5 4.87043136e+00 2.17817321e+00 -9.22550666e+00 | 4.87043136e+00 2.17817321e+00 -9.22550666e+00 6 1.35508898e+01 -8.31004920e+00 7.86749326e+00 | 1.35508898e+01 -8.31004920e+00 7.86749326e+00 7 -9.59961810e+00 1.00171864e+01 1.66550647e+01 | -9.59961810e+00 1.00171864e+01 1.66550647e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Fe, PBC = FFT (Configuration in file "config-AlFe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.6025544634611566 2^p V(r_1,...,r_N) = 1.6025544634611681 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 -6.14684342e+00 -1.95356641e+01 1.15133224e+01 | -6.14684342e+00 -1.95356641e+01 1.15133224e+01 1 1.08172282e+01 1.73705925e+01 8.56855878e+00 | 1.08172282e+01 1.73705925e+01 8.56855878e+00 2 4.98189552e+00 -1.06799482e+01 -3.42283472e+00 | 4.98189552e+00 -1.06799482e+01 -3.42283472e+00 3 -9.65228033e+00 1.28450198e+01 -1.66590465e+01 | -9.65228033e+00 1.28450198e+01 -1.66590465e+01 4 -6.14684342e+00 -1.95356641e+01 1.15133224e+01 | -6.14684342e+00 -1.95356641e+01 1.15133224e+01 5 1.08172282e+01 1.73705925e+01 8.56855878e+00 | 1.08172282e+01 1.73705925e+01 8.56855878e+00 6 4.98189552e+00 -1.06799482e+01 -3.42283472e+00 | 4.98189552e+00 -1.06799482e+01 -3.42283472e+00 7 -9.65228033e+00 1.28450198e+01 -1.66590465e+01 | -9.65228033e+00 1.28450198e+01 -1.66590465e+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.