!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ShimKoKim_2013_AlVH__MO_344724145339_001 Supported species : Al H V 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)) = 157.89301778439403 2^p V(r_1,...,r_N) = 157.89301778439383 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 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 | 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 1 -2.13285353e+01 9.29450297e+00 -6.44641558e+00 | -2.13285353e+01 9.29450297e+00 -6.44641558e+00 2 -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 | -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 3 1.16464230e+01 5.97552361e+00 1.13406432e+01 | 1.16464230e+01 5.97552361e+00 1.13406432e+01 4 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 | 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 5 -2.13285353e+01 9.29450297e+00 -6.44641558e+00 | -2.13285353e+01 9.29450297e+00 -6.44641558e+00 6 -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 | -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 7 1.16464230e+01 5.97552361e+00 1.13406432e+01 | 1.16464230e+01 5.97552361e+00 1.13406432e+01 8 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 | 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 9 -2.13285353e+01 9.29450297e+00 -6.44641558e+00 | -2.13285353e+01 9.29450297e+00 -6.44641558e+00 10 -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 | -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 11 1.16464230e+01 5.97552361e+00 1.13406432e+01 | 1.16464230e+01 5.97552361e+00 1.13406432e+01 12 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 | 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 13 -2.13285353e+01 9.29450297e+00 -6.44641558e+00 | -2.13285353e+01 9.29450297e+00 -6.44641558e+00 14 -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 | -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 15 1.16464230e+01 5.97552361e+00 1.13406432e+01 | 1.16464230e+01 5.97552361e+00 1.13406432e+01 16 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 | 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 17 -2.13285353e+01 9.29450297e+00 -6.44641558e+00 | -2.13285353e+01 9.29450297e+00 -6.44641558e+00 18 -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 | -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 19 1.16464230e+01 5.97552361e+00 1.13406432e+01 | 1.16464230e+01 5.97552361e+00 1.13406432e+01 20 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 | 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 21 -2.13285353e+01 9.29450297e+00 -6.44641558e+00 | -2.13285353e+01 9.29450297e+00 -6.44641558e+00 22 -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 | -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 23 1.16464230e+01 5.97552361e+00 1.13406432e+01 | 1.16464230e+01 5.97552361e+00 1.13406432e+01 24 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 | 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 25 -2.13285353e+01 9.29450297e+00 -6.44641558e+00 | -2.13285353e+01 9.29450297e+00 -6.44641558e+00 26 -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 | -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 27 1.16464230e+01 5.97552361e+00 1.13406432e+01 | 1.16464230e+01 5.97552361e+00 1.13406432e+01 28 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 | 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 29 -2.13285353e+01 9.29450297e+00 -6.44641558e+00 | -2.13285353e+01 9.29450297e+00 -6.44641558e+00 30 -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 | -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 31 1.16464230e+01 5.97552361e+00 1.13406432e+01 | 1.16464230e+01 5.97552361e+00 1.13406432e+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)) = 82.49583691434364 2^p V(r_1,...,r_N) = 82.49583691434367 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 2.11313145e+01 2.32806452e+01 -2.02860717e+01 | 2.11313145e+01 2.32806452e+01 -2.02860717e+01 1 -2.86912565e+01 -1.66407968e+01 -2.42802365e+01 | -2.86912565e+01 -1.66407968e+01 -2.42802365e+01 2 -1.30962659e+01 -6.78993938e+00 1.69304140e+01 | -1.30962659e+01 -6.78993938e+00 1.69304140e+01 3 2.06562078e+01 1.50090913e-01 2.76358942e+01 | 2.06562078e+01 1.50090913e-01 2.76358942e+01 4 2.11313145e+01 2.32806452e+01 -2.02860717e+01 | 2.11313145e+01 2.32806452e+01 -2.02860717e+01 5 -2.86912565e+01 -1.66407968e+01 -2.42802365e+01 | -2.86912565e+01 -1.66407968e+01 -2.42802365e+01 6 -1.30962659e+01 -6.78993938e+00 1.69304140e+01 | -1.30962659e+01 -6.78993938e+00 1.69304140e+01 7 2.06562078e+01 1.50090913e-01 2.76358942e+01 | 2.06562078e+01 1.50090913e-01 2.76358942e+01 8 2.11313145e+01 2.32806452e+01 -2.02860717e+01 | 2.11313145e+01 2.32806452e+01 -2.02860717e+01 9 -2.86912565e+01 -1.66407968e+01 -2.42802365e+01 | -2.86912565e+01 -1.66407968e+01 -2.42802365e+01 10 -1.30962659e+01 -6.78993938e+00 1.69304140e+01 | -1.30962659e+01 -6.78993938e+00 1.69304140e+01 11 2.06562078e+01 1.50090913e-01 2.76358942e+01 | 2.06562078e+01 1.50090913e-01 2.76358942e+01 12 2.11313145e+01 2.32806452e+01 -2.02860717e+01 | 2.11313145e+01 2.32806452e+01 -2.02860717e+01 13 -2.86912565e+01 -1.66407968e+01 -2.42802365e+01 | -2.86912565e+01 -1.66407968e+01 -2.42802365e+01 14 -1.30962659e+01 -6.78993938e+00 1.69304140e+01 | -1.30962659e+01 -6.78993938e+00 1.69304140e+01 15 2.06562078e+01 1.50090913e-01 2.76358942e+01 | 2.06562078e+01 1.50090913e-01 2.76358942e+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)) = 70.92099027709226 2^p V(r_1,...,r_N) = 70.92099027709239 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 1.32877069e+01 -2.15583147e+01 -1.17334527e+01 | 1.32877069e+01 -2.15583147e+01 -1.17334527e+01 1 -1.55247024e+01 2.12418955e+01 -3.49418495e+00 | -1.55247024e+01 2.12418955e+01 -3.49418495e+00 2 -1.50706744e+01 -2.43378328e+01 6.93570089e+00 | -1.50706744e+01 -2.43378328e+01 6.93570089e+00 3 1.73076699e+01 2.46542520e+01 8.29193672e+00 | 1.73076699e+01 2.46542520e+01 8.29193672e+00 4 1.32877069e+01 -2.15583147e+01 -1.17334527e+01 | 1.32877069e+01 -2.15583147e+01 -1.17334527e+01 5 -1.55247024e+01 2.12418955e+01 -3.49418495e+00 | -1.55247024e+01 2.12418955e+01 -3.49418495e+00 6 -1.50706744e+01 -2.43378328e+01 6.93570089e+00 | -1.50706744e+01 -2.43378328e+01 6.93570089e+00 7 1.73076699e+01 2.46542520e+01 8.29193672e+00 | 1.73076699e+01 2.46542520e+01 8.29193672e+00 8 1.32877069e+01 -2.15583147e+01 -1.17334527e+01 | 1.32877069e+01 -2.15583147e+01 -1.17334527e+01 9 -1.55247024e+01 2.12418955e+01 -3.49418495e+00 | -1.55247024e+01 2.12418955e+01 -3.49418495e+00 10 -1.50706744e+01 -2.43378328e+01 6.93570089e+00 | -1.50706744e+01 -2.43378328e+01 6.93570089e+00 11 1.73076699e+01 2.46542520e+01 8.29193672e+00 | 1.73076699e+01 2.46542520e+01 8.29193672e+00 12 1.32877069e+01 -2.15583147e+01 -1.17334527e+01 | 1.32877069e+01 -2.15583147e+01 -1.17334527e+01 13 -1.55247024e+01 2.12418955e+01 -3.49418495e+00 | -1.55247024e+01 2.12418955e+01 -3.49418495e+00 14 -1.50706744e+01 -2.43378328e+01 6.93570089e+00 | -1.50706744e+01 -2.43378328e+01 6.93570089e+00 15 1.73076699e+01 2.46542520e+01 8.29193672e+00 | 1.73076699e+01 2.46542520e+01 8.29193672e+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)) = 24.10691150478321 2^p V(r_1,...,r_N) = 24.10691150478322 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 1.08409694e+01 -2.23078817e+01 -1.68401892e+01 | 1.08409694e+01 -2.23078817e+01 -1.68401892e+01 1 -1.34555282e+01 2.05549932e+01 -1.58813703e+01 | -1.34555282e+01 2.05549932e+01 -1.58813703e+01 2 -1.13895203e+01 -1.78687079e+01 1.78967123e+01 | -1.13895203e+01 -1.78687079e+01 1.78967123e+01 3 1.40040791e+01 1.96215964e+01 1.48248472e+01 | 1.40040791e+01 1.96215964e+01 1.48248472e+01 4 1.08409694e+01 -2.23078817e+01 -1.68401892e+01 | 1.08409694e+01 -2.23078817e+01 -1.68401892e+01 5 -1.34555282e+01 2.05549932e+01 -1.58813703e+01 | -1.34555282e+01 2.05549932e+01 -1.58813703e+01 6 -1.13895203e+01 -1.78687079e+01 1.78967123e+01 | -1.13895203e+01 -1.78687079e+01 1.78967123e+01 7 1.40040791e+01 1.96215964e+01 1.48248472e+01 | 1.40040791e+01 1.96215964e+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)) = 71.12898345212616 2^p V(r_1,...,r_N) = 71.12898345212606 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 2.36652443e-01 -4.79310889e+00 | -1.75945991e+01 2.36652443e-01 -4.79310889e+00 1 1.78149197e+01 -1.70812117e+01 1.10231239e+01 | 1.78149197e+01 -1.70812117e+01 1.10231239e+01 2 1.93131688e+01 1.85043377e+01 -1.72580805e+01 | 1.93131688e+01 1.85043377e+01 -1.72580805e+01 3 -1.95334894e+01 -1.65977835e+00 1.10280655e+01 | -1.95334894e+01 -1.65977835e+00 1.10280655e+01 4 -1.75945991e+01 2.36652443e-01 -4.79310889e+00 | -1.75945991e+01 2.36652443e-01 -4.79310889e+00 5 1.78149197e+01 -1.70812117e+01 1.10231239e+01 | 1.78149197e+01 -1.70812117e+01 1.10231239e+01 6 1.93131688e+01 1.85043377e+01 -1.72580805e+01 | 1.93131688e+01 1.85043377e+01 -1.72580805e+01 7 -1.95334894e+01 -1.65977835e+00 1.10280655e+01 | -1.95334894e+01 -1.65977835e+00 1.10280655e+01 8 -1.75945991e+01 2.36652443e-01 -4.79310889e+00 | -1.75945991e+01 2.36652443e-01 -4.79310889e+00 9 1.78149197e+01 -1.70812117e+01 1.10231239e+01 | 1.78149197e+01 -1.70812117e+01 1.10231239e+01 10 1.93131688e+01 1.85043377e+01 -1.72580805e+01 | 1.93131688e+01 1.85043377e+01 -1.72580805e+01 11 -1.95334894e+01 -1.65977835e+00 1.10280655e+01 | -1.95334894e+01 -1.65977835e+00 1.10280655e+01 12 -1.75945991e+01 2.36652443e-01 -4.79310889e+00 | -1.75945991e+01 2.36652443e-01 -4.79310889e+00 13 1.78149197e+01 -1.70812117e+01 1.10231239e+01 | 1.78149197e+01 -1.70812117e+01 1.10231239e+01 14 1.93131688e+01 1.85043377e+01 -1.72580805e+01 | 1.93131688e+01 1.85043377e+01 -1.72580805e+01 15 -1.95334894e+01 -1.65977835e+00 1.10280655e+01 | -1.95334894e+01 -1.65977835e+00 1.10280655e+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)) = 31.698695368645552 2^p V(r_1,...,r_N) = 31.698695368645563 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 -2.63495689e+01 -5.88460405e-01 -2.22191702e+01 | -2.63495689e+01 -5.88460405e-01 -2.22191702e+01 1 1.90733672e+01 6.37043174e+00 -1.87738100e+01 | 1.90733672e+01 6.37043174e+00 -1.87738100e+01 2 2.51677520e+01 -1.58682955e-01 2.23247306e+01 | 2.51677520e+01 -1.58682955e-01 2.23247306e+01 3 -1.78915504e+01 -5.62328838e+00 1.86682495e+01 | -1.78915504e+01 -5.62328838e+00 1.86682495e+01 4 -2.63495689e+01 -5.88460405e-01 -2.22191702e+01 | -2.63495689e+01 -5.88460405e-01 -2.22191702e+01 5 1.90733672e+01 6.37043174e+00 -1.87738100e+01 | 1.90733672e+01 6.37043174e+00 -1.87738100e+01 6 2.51677520e+01 -1.58682955e-01 2.23247306e+01 | 2.51677520e+01 -1.58682955e-01 2.23247306e+01 7 -1.78915504e+01 -5.62328838e+00 1.86682495e+01 | -1.78915504e+01 -5.62328838e+00 1.86682495e+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)) = 51.466005574126335 2^p V(r_1,...,r_N) = 51.46600557412632 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 -2.49645918e+01 -2.28675380e+01 1.34835460e+01 | -2.49645918e+01 -2.28675380e+01 1.34835460e+01 1 2.54102280e+01 2.14912056e+01 -1.39774677e+01 | 2.54102280e+01 2.14912056e+01 -1.39774677e+01 2 3.30996400e+01 -2.48918000e+01 -3.46026852e+00 | 3.30996400e+01 -2.48918000e+01 -3.46026852e+00 3 -3.35452762e+01 2.62681324e+01 3.95419025e+00 | -3.35452762e+01 2.62681324e+01 3.95419025e+00 4 -2.49645918e+01 -2.28675380e+01 1.34835460e+01 | -2.49645918e+01 -2.28675380e+01 1.34835460e+01 5 2.54102280e+01 2.14912056e+01 -1.39774677e+01 | 2.54102280e+01 2.14912056e+01 -1.39774677e+01 6 3.30996400e+01 -2.48918000e+01 -3.46026852e+00 | 3.30996400e+01 -2.48918000e+01 -3.46026852e+00 7 -3.35452762e+01 2.62681324e+01 3.95419025e+00 | -3.35452762e+01 2.62681324e+01 3.95419025e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-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)) = -6.227406662553219 2^p V(r_1,...,r_N) = -6.227406662553235 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 1.60306261e+00 1.31515755e+00 7.38648023e-01 | 1.60306261e+00 1.31515755e+00 7.38648023e-01 1 -5.64768307e-01 -4.78669394e-01 1.14965024e+00 | -5.64768307e-01 -4.78669394e-01 1.14965024e+00 2 -1.75620428e-01 6.38930262e-01 -5.16825815e-01 | -1.75620428e-01 6.38930262e-01 -5.16825815e-01 3 -8.62673877e-01 -1.47541842e+00 -1.37147245e+00 | -8.62673877e-01 -1.47541842e+00 -1.37147245e+00 4 1.60306261e+00 1.31515755e+00 7.38648023e-01 | 1.60306261e+00 1.31515755e+00 7.38648023e-01 5 -5.64768307e-01 -4.78669394e-01 1.14965024e+00 | -5.64768307e-01 -4.78669394e-01 1.14965024e+00 6 -1.75620428e-01 6.38930262e-01 -5.16825815e-01 | -1.75620428e-01 6.38930262e-01 -5.16825815e-01 7 -8.62673877e-01 -1.47541842e+00 -1.37147245e+00 | -8.62673877e-01 -1.47541842e+00 -1.37147245e+00 8 1.60306261e+00 1.31515755e+00 7.38648023e-01 | 1.60306261e+00 1.31515755e+00 7.38648023e-01 9 -5.64768307e-01 -4.78669394e-01 1.14965024e+00 | -5.64768307e-01 -4.78669394e-01 1.14965024e+00 10 -1.75620428e-01 6.38930262e-01 -5.16825815e-01 | -1.75620428e-01 6.38930262e-01 -5.16825815e-01 11 -8.62673877e-01 -1.47541842e+00 -1.37147245e+00 | -8.62673877e-01 -1.47541842e+00 -1.37147245e+00 12 1.60306261e+00 1.31515755e+00 7.38648023e-01 | 1.60306261e+00 1.31515755e+00 7.38648023e-01 13 -5.64768307e-01 -4.78669394e-01 1.14965024e+00 | -5.64768307e-01 -4.78669394e-01 1.14965024e+00 14 -1.75620428e-01 6.38930262e-01 -5.16825815e-01 | -1.75620428e-01 6.38930262e-01 -5.16825815e-01 15 -8.62673877e-01 -1.47541842e+00 -1.37147245e+00 | -8.62673877e-01 -1.47541842e+00 -1.37147245e+00 16 1.60306261e+00 1.31515755e+00 7.38648023e-01 | 1.60306261e+00 1.31515755e+00 7.38648023e-01 17 -5.64768307e-01 -4.78669394e-01 1.14965024e+00 | -5.64768307e-01 -4.78669394e-01 1.14965024e+00 18 -1.75620428e-01 6.38930262e-01 -5.16825815e-01 | -1.75620428e-01 6.38930262e-01 -5.16825815e-01 19 -8.62673877e-01 -1.47541842e+00 -1.37147245e+00 | -8.62673877e-01 -1.47541842e+00 -1.37147245e+00 20 1.60306261e+00 1.31515755e+00 7.38648023e-01 | 1.60306261e+00 1.31515755e+00 7.38648023e-01 21 -5.64768307e-01 -4.78669394e-01 1.14965024e+00 | -5.64768307e-01 -4.78669394e-01 1.14965024e+00 22 -1.75620428e-01 6.38930262e-01 -5.16825815e-01 | -1.75620428e-01 6.38930262e-01 -5.16825815e-01 23 -8.62673877e-01 -1.47541842e+00 -1.37147245e+00 | -8.62673877e-01 -1.47541842e+00 -1.37147245e+00 24 1.60306261e+00 1.31515755e+00 7.38648023e-01 | 1.60306261e+00 1.31515755e+00 7.38648023e-01 25 -5.64768307e-01 -4.78669394e-01 1.14965024e+00 | -5.64768307e-01 -4.78669394e-01 1.14965024e+00 26 -1.75620428e-01 6.38930262e-01 -5.16825815e-01 | -1.75620428e-01 6.38930262e-01 -5.16825815e-01 27 -8.62673877e-01 -1.47541842e+00 -1.37147245e+00 | -8.62673877e-01 -1.47541842e+00 -1.37147245e+00 28 1.60306261e+00 1.31515755e+00 7.38648023e-01 | 1.60306261e+00 1.31515755e+00 7.38648023e-01 29 -5.64768307e-01 -4.78669394e-01 1.14965024e+00 | -5.64768307e-01 -4.78669394e-01 1.14965024e+00 30 -1.75620428e-01 6.38930262e-01 -5.16825815e-01 | -1.75620428e-01 6.38930262e-01 -5.16825815e-01 31 -8.62673877e-01 -1.47541842e+00 -1.37147245e+00 | -8.62673877e-01 -1.47541842e+00 -1.37147245e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-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)) = -2.7300398495887146 2^p V(r_1,...,r_N) = -2.730039849588719 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 5.28683305e-01 -3.00553515e-01 7.50503014e-01 | 5.28683305e-01 -3.00553515e-01 7.50503014e-01 1 4.52233457e-02 -4.83160378e-01 6.66807338e-01 | 4.52233457e-02 -4.83160378e-01 6.66807338e-01 2 -8.42488228e-01 8.59774730e-01 -9.54856091e-01 | -8.42488228e-01 8.59774730e-01 -9.54856091e-01 3 2.68581577e-01 -7.60608372e-02 -4.62454262e-01 | 2.68581577e-01 -7.60608372e-02 -4.62454262e-01 4 5.28683305e-01 -3.00553515e-01 7.50503014e-01 | 5.28683305e-01 -3.00553515e-01 7.50503014e-01 5 4.52233457e-02 -4.83160378e-01 6.66807338e-01 | 4.52233457e-02 -4.83160378e-01 6.66807338e-01 6 -8.42488228e-01 8.59774730e-01 -9.54856091e-01 | -8.42488228e-01 8.59774730e-01 -9.54856091e-01 7 2.68581577e-01 -7.60608372e-02 -4.62454262e-01 | 2.68581577e-01 -7.60608372e-02 -4.62454262e-01 8 5.28683305e-01 -3.00553515e-01 7.50503014e-01 | 5.28683305e-01 -3.00553515e-01 7.50503014e-01 9 4.52233457e-02 -4.83160378e-01 6.66807338e-01 | 4.52233457e-02 -4.83160378e-01 6.66807338e-01 10 -8.42488228e-01 8.59774730e-01 -9.54856091e-01 | -8.42488228e-01 8.59774730e-01 -9.54856091e-01 11 2.68581577e-01 -7.60608372e-02 -4.62454262e-01 | 2.68581577e-01 -7.60608372e-02 -4.62454262e-01 12 5.28683305e-01 -3.00553515e-01 7.50503014e-01 | 5.28683305e-01 -3.00553515e-01 7.50503014e-01 13 4.52233457e-02 -4.83160378e-01 6.66807338e-01 | 4.52233457e-02 -4.83160378e-01 6.66807338e-01 14 -8.42488228e-01 8.59774730e-01 -9.54856091e-01 | -8.42488228e-01 8.59774730e-01 -9.54856091e-01 15 2.68581577e-01 -7.60608372e-02 -4.62454262e-01 | 2.68581577e-01 -7.60608372e-02 -4.62454262e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-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)) = -6.76945741597572 2^p V(r_1,...,r_N) = -6.769457415975735 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 -2.25606889e-01 1.26485469e+00 1.39086115e+00 | -2.25606889e-01 1.26485469e+00 1.39086115e+00 1 7.33187813e-01 -4.78187684e-01 -2.10008240e-01 | 7.33187813e-01 -4.78187684e-01 -2.10008240e-01 2 7.40656897e-01 1.54599920e+00 4.10266880e-01 | 7.40656897e-01 1.54599920e+00 4.10266880e-01 3 -1.24823782e+00 -2.33266621e+00 -1.59111979e+00 | -1.24823782e+00 -2.33266621e+00 -1.59111979e+00 4 -2.25606889e-01 1.26485469e+00 1.39086115e+00 | -2.25606889e-01 1.26485469e+00 1.39086115e+00 5 7.33187813e-01 -4.78187684e-01 -2.10008240e-01 | 7.33187813e-01 -4.78187684e-01 -2.10008240e-01 6 7.40656897e-01 1.54599920e+00 4.10266880e-01 | 7.40656897e-01 1.54599920e+00 4.10266880e-01 7 -1.24823782e+00 -2.33266621e+00 -1.59111979e+00 | -1.24823782e+00 -2.33266621e+00 -1.59111979e+00 8 -2.25606889e-01 1.26485469e+00 1.39086115e+00 | -2.25606889e-01 1.26485469e+00 1.39086115e+00 9 7.33187813e-01 -4.78187684e-01 -2.10008240e-01 | 7.33187813e-01 -4.78187684e-01 -2.10008240e-01 10 7.40656897e-01 1.54599920e+00 4.10266880e-01 | 7.40656897e-01 1.54599920e+00 4.10266880e-01 11 -1.24823782e+00 -2.33266621e+00 -1.59111979e+00 | -1.24823782e+00 -2.33266621e+00 -1.59111979e+00 12 -2.25606889e-01 1.26485469e+00 1.39086115e+00 | -2.25606889e-01 1.26485469e+00 1.39086115e+00 13 7.33187813e-01 -4.78187684e-01 -2.10008240e-01 | 7.33187813e-01 -4.78187684e-01 -2.10008240e-01 14 7.40656897e-01 1.54599920e+00 4.10266880e-01 | 7.40656897e-01 1.54599920e+00 4.10266880e-01 15 -1.24823782e+00 -2.33266621e+00 -1.59111979e+00 | -1.24823782e+00 -2.33266621e+00 -1.59111979e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-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)) = -1.208266477986605 2^p V(r_1,...,r_N) = -1.2082664779866046 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 -3.69917155e-01 2.97445981e-01 6.24580030e-01 | -3.69917155e-01 2.97445981e-01 6.24580030e-01 1 -1.87058226e-01 -7.67768687e-02 4.21180806e-01 | -1.87058226e-01 -7.67768687e-02 4.21180806e-01 2 3.61424601e-01 1.67017202e-02 -4.33779487e-01 | 3.61424601e-01 1.67017202e-02 -4.33779487e-01 3 1.95550780e-01 -2.37370832e-01 -6.11981349e-01 | 1.95550780e-01 -2.37370832e-01 -6.11981349e-01 4 -3.69917155e-01 2.97445981e-01 6.24580030e-01 | -3.69917155e-01 2.97445981e-01 6.24580030e-01 5 -1.87058226e-01 -7.67768687e-02 4.21180806e-01 | -1.87058226e-01 -7.67768687e-02 4.21180806e-01 6 3.61424601e-01 1.67017202e-02 -4.33779487e-01 | 3.61424601e-01 1.67017202e-02 -4.33779487e-01 7 1.95550780e-01 -2.37370832e-01 -6.11981349e-01 | 1.95550780e-01 -2.37370832e-01 -6.11981349e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-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)) = -4.505753247499555 2^p V(r_1,...,r_N) = -4.505753247499571 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 2.12011364e-01 -5.74203111e-01 -6.66110142e-01 | 2.12011364e-01 -5.74203111e-01 -6.66110142e-01 1 1.60307902e-01 3.31025358e-01 -2.90023061e-01 | 1.60307902e-01 3.31025358e-01 -2.90023061e-01 2 -1.36979813e+00 -1.19661765e+00 1.13468263e+00 | -1.36979813e+00 -1.19661765e+00 1.13468263e+00 3 9.97478862e-01 1.43979540e+00 -1.78549426e-01 | 9.97478862e-01 1.43979540e+00 -1.78549426e-01 4 2.12011364e-01 -5.74203111e-01 -6.66110142e-01 | 2.12011364e-01 -5.74203111e-01 -6.66110142e-01 5 1.60307902e-01 3.31025358e-01 -2.90023061e-01 | 1.60307902e-01 3.31025358e-01 -2.90023061e-01 6 -1.36979813e+00 -1.19661765e+00 1.13468263e+00 | -1.36979813e+00 -1.19661765e+00 1.13468263e+00 7 9.97478862e-01 1.43979540e+00 -1.78549426e-01 | 9.97478862e-01 1.43979540e+00 -1.78549426e-01 8 2.12011364e-01 -5.74203111e-01 -6.66110142e-01 | 2.12011364e-01 -5.74203111e-01 -6.66110142e-01 9 1.60307902e-01 3.31025358e-01 -2.90023061e-01 | 1.60307902e-01 3.31025358e-01 -2.90023061e-01 10 -1.36979813e+00 -1.19661765e+00 1.13468263e+00 | -1.36979813e+00 -1.19661765e+00 1.13468263e+00 11 9.97478862e-01 1.43979540e+00 -1.78549426e-01 | 9.97478862e-01 1.43979540e+00 -1.78549426e-01 12 2.12011364e-01 -5.74203111e-01 -6.66110142e-01 | 2.12011364e-01 -5.74203111e-01 -6.66110142e-01 13 1.60307902e-01 3.31025358e-01 -2.90023061e-01 | 1.60307902e-01 3.31025358e-01 -2.90023061e-01 14 -1.36979813e+00 -1.19661765e+00 1.13468263e+00 | -1.36979813e+00 -1.19661765e+00 1.13468263e+00 15 9.97478862e-01 1.43979540e+00 -1.78549426e-01 | 9.97478862e-01 1.43979540e+00 -1.78549426e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-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)) = -1.3619294593230427 2^p V(r_1,...,r_N) = -1.361929459323043 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 1.99788044e-01 -1.88387564e-01 3.68942528e-01 | 1.99788044e-01 -1.88387564e-01 3.68942528e-01 1 -5.19033212e-01 9.30116974e-02 2.75540337e-01 | -5.19033212e-01 9.30116974e-02 2.75540337e-01 2 -2.68900650e-01 -1.88293499e-01 -2.46583787e-01 | -2.68900650e-01 -1.88293499e-01 -2.46583787e-01 3 5.88145819e-01 2.83669365e-01 -3.97899079e-01 | 5.88145819e-01 2.83669365e-01 -3.97899079e-01 4 1.99788044e-01 -1.88387564e-01 3.68942528e-01 | 1.99788044e-01 -1.88387564e-01 3.68942528e-01 5 -5.19033212e-01 9.30116974e-02 2.75540337e-01 | -5.19033212e-01 9.30116974e-02 2.75540337e-01 6 -2.68900650e-01 -1.88293499e-01 -2.46583787e-01 | -2.68900650e-01 -1.88293499e-01 -2.46583787e-01 7 5.88145819e-01 2.83669365e-01 -3.97899079e-01 | 5.88145819e-01 2.83669365e-01 -3.97899079e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-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)) = -1.6518307872886304 2^p V(r_1,...,r_N) = -1.6518307872886315 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 4.54389808e-01 6.47981070e-01 3.83072155e-01 | 4.54389808e-01 6.47981070e-01 3.83072155e-01 1 -3.78286757e-02 -3.91124029e-01 1.59993775e-01 | -3.78286757e-02 -3.91124029e-01 1.59993775e-01 2 -8.21927067e-01 5.06155542e-01 -3.80028798e-01 | -8.21927067e-01 5.06155542e-01 -3.80028798e-01 3 4.05365935e-01 -7.63012583e-01 -1.63037132e-01 | 4.05365935e-01 -7.63012583e-01 -1.63037132e-01 4 4.54389808e-01 6.47981070e-01 3.83072155e-01 | 4.54389808e-01 6.47981070e-01 3.83072155e-01 5 -3.78286757e-02 -3.91124029e-01 1.59993775e-01 | -3.78286757e-02 -3.91124029e-01 1.59993775e-01 6 -8.21927067e-01 5.06155542e-01 -3.80028798e-01 | -8.21927067e-01 5.06155542e-01 -3.80028798e-01 7 4.05365935e-01 -7.63012583e-01 -1.63037132e-01 | 4.05365935e-01 -7.63012583e-01 -1.63037132e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTT (Configuration in file "config-V-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)) = 29.40042733403391 2^p V(r_1,...,r_N) = 29.400427334033537 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 -3.26383331e+00 -4.02899922e+00 3.26579444e+00 | -3.26383331e+00 -4.02899922e+00 3.26579444e+00 1 2.74736786e+00 6.89817565e+00 3.90560947e+00 | 2.74736786e+00 6.89817565e+00 3.90560947e+00 2 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 | 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 3 2.87362740e-02 1.20559081e+00 -4.49845575e+00 | 2.87362740e-02 1.20559081e+00 -4.49845575e+00 4 -3.26383331e+00 -4.02899922e+00 3.26579444e+00 | -3.26383331e+00 -4.02899922e+00 3.26579444e+00 5 2.74736786e+00 6.89817565e+00 3.90560947e+00 | 2.74736786e+00 6.89817565e+00 3.90560947e+00 6 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 | 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 7 2.87362740e-02 1.20559081e+00 -4.49845575e+00 | 2.87362740e-02 1.20559081e+00 -4.49845575e+00 8 -3.26383331e+00 -4.02899922e+00 3.26579444e+00 | -3.26383331e+00 -4.02899922e+00 3.26579444e+00 9 2.74736786e+00 6.89817565e+00 3.90560947e+00 | 2.74736786e+00 6.89817565e+00 3.90560947e+00 10 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 | 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 11 2.87362740e-02 1.20559081e+00 -4.49845575e+00 | 2.87362740e-02 1.20559081e+00 -4.49845575e+00 12 -3.26383331e+00 -4.02899922e+00 3.26579444e+00 | -3.26383331e+00 -4.02899922e+00 3.26579444e+00 13 2.74736786e+00 6.89817565e+00 3.90560947e+00 | 2.74736786e+00 6.89817565e+00 3.90560947e+00 14 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 | 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 15 2.87362740e-02 1.20559081e+00 -4.49845575e+00 | 2.87362740e-02 1.20559081e+00 -4.49845575e+00 16 -3.26383331e+00 -4.02899922e+00 3.26579444e+00 | -3.26383331e+00 -4.02899922e+00 3.26579444e+00 17 2.74736786e+00 6.89817565e+00 3.90560947e+00 | 2.74736786e+00 6.89817565e+00 3.90560947e+00 18 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 | 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 19 2.87362740e-02 1.20559081e+00 -4.49845575e+00 | 2.87362740e-02 1.20559081e+00 -4.49845575e+00 20 -3.26383331e+00 -4.02899922e+00 3.26579444e+00 | -3.26383331e+00 -4.02899922e+00 3.26579444e+00 21 2.74736786e+00 6.89817565e+00 3.90560947e+00 | 2.74736786e+00 6.89817565e+00 3.90560947e+00 22 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 | 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 23 2.87362740e-02 1.20559081e+00 -4.49845575e+00 | 2.87362740e-02 1.20559081e+00 -4.49845575e+00 24 -3.26383331e+00 -4.02899922e+00 3.26579444e+00 | -3.26383331e+00 -4.02899922e+00 3.26579444e+00 25 2.74736786e+00 6.89817565e+00 3.90560947e+00 | 2.74736786e+00 6.89817565e+00 3.90560947e+00 26 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 | 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 27 2.87362740e-02 1.20559081e+00 -4.49845575e+00 | 2.87362740e-02 1.20559081e+00 -4.49845575e+00 28 -3.26383331e+00 -4.02899922e+00 3.26579444e+00 | -3.26383331e+00 -4.02899922e+00 3.26579444e+00 29 2.74736786e+00 6.89817565e+00 3.90560947e+00 | 2.74736786e+00 6.89817565e+00 3.90560947e+00 30 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 | 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 31 2.87362740e-02 1.20559081e+00 -4.49845575e+00 | 2.87362740e-02 1.20559081e+00 -4.49845575e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTF (Configuration in file "config-V-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)) = -11.463356145444518 2^p V(r_1,...,r_N) = -11.463356145444529 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 -3.42983391e-01 -4.93364023e-01 -1.26781000e+01 | -3.42983391e-01 -4.93364023e-01 -1.26781000e+01 1 6.01428680e-01 1.93877430e+00 -1.12073956e+01 | 6.01428680e-01 1.93877430e+00 -1.12073956e+01 2 -4.31144475e-01 -4.21787525e-01 1.23446329e+01 | -4.31144475e-01 -4.21787525e-01 1.23446329e+01 3 1.72699186e-01 -1.02362275e+00 1.15408628e+01 | 1.72699186e-01 -1.02362275e+00 1.15408628e+01 4 -3.42983391e-01 -4.93364023e-01 -1.26781000e+01 | -3.42983391e-01 -4.93364023e-01 -1.26781000e+01 5 6.01428680e-01 1.93877430e+00 -1.12073956e+01 | 6.01428680e-01 1.93877430e+00 -1.12073956e+01 6 -4.31144475e-01 -4.21787525e-01 1.23446329e+01 | -4.31144475e-01 -4.21787525e-01 1.23446329e+01 7 1.72699186e-01 -1.02362275e+00 1.15408628e+01 | 1.72699186e-01 -1.02362275e+00 1.15408628e+01 8 -3.42983391e-01 -4.93364023e-01 -1.26781000e+01 | -3.42983391e-01 -4.93364023e-01 -1.26781000e+01 9 6.01428680e-01 1.93877430e+00 -1.12073956e+01 | 6.01428680e-01 1.93877430e+00 -1.12073956e+01 10 -4.31144475e-01 -4.21787525e-01 1.23446329e+01 | -4.31144475e-01 -4.21787525e-01 1.23446329e+01 11 1.72699186e-01 -1.02362275e+00 1.15408628e+01 | 1.72699186e-01 -1.02362275e+00 1.15408628e+01 12 -3.42983391e-01 -4.93364023e-01 -1.26781000e+01 | -3.42983391e-01 -4.93364023e-01 -1.26781000e+01 13 6.01428680e-01 1.93877430e+00 -1.12073956e+01 | 6.01428680e-01 1.93877430e+00 -1.12073956e+01 14 -4.31144475e-01 -4.21787525e-01 1.23446329e+01 | -4.31144475e-01 -4.21787525e-01 1.23446329e+01 15 1.72699186e-01 -1.02362275e+00 1.15408628e+01 | 1.72699186e-01 -1.02362275e+00 1.15408628e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFT (Configuration in file "config-V-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)) = -6.628006696212065 2^p V(r_1,...,r_N) = -6.628006696212006 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 4.58379412e+00 -1.26687787e+01 -4.68946657e+00 | 4.58379412e+00 -1.26687787e+01 -4.68946657e+00 1 -3.95456794e+00 1.39149021e+01 -1.65228669e+00 | -3.95456794e+00 1.39149021e+01 -1.65228669e+00 2 -7.17584350e+00 -1.43912642e+01 2.80646523e+00 | -7.17584350e+00 -1.43912642e+01 2.80646523e+00 3 6.54661732e+00 1.31451408e+01 3.53528803e+00 | 6.54661732e+00 1.31451408e+01 3.53528803e+00 4 4.58379412e+00 -1.26687787e+01 -4.68946657e+00 | 4.58379412e+00 -1.26687787e+01 -4.68946657e+00 5 -3.95456794e+00 1.39149021e+01 -1.65228669e+00 | -3.95456794e+00 1.39149021e+01 -1.65228669e+00 6 -7.17584350e+00 -1.43912642e+01 2.80646523e+00 | -7.17584350e+00 -1.43912642e+01 2.80646523e+00 7 6.54661732e+00 1.31451408e+01 3.53528803e+00 | 6.54661732e+00 1.31451408e+01 3.53528803e+00 8 4.58379412e+00 -1.26687787e+01 -4.68946657e+00 | 4.58379412e+00 -1.26687787e+01 -4.68946657e+00 9 -3.95456794e+00 1.39149021e+01 -1.65228669e+00 | -3.95456794e+00 1.39149021e+01 -1.65228669e+00 10 -7.17584350e+00 -1.43912642e+01 2.80646523e+00 | -7.17584350e+00 -1.43912642e+01 2.80646523e+00 11 6.54661732e+00 1.31451408e+01 3.53528803e+00 | 6.54661732e+00 1.31451408e+01 3.53528803e+00 12 4.58379412e+00 -1.26687787e+01 -4.68946657e+00 | 4.58379412e+00 -1.26687787e+01 -4.68946657e+00 13 -3.95456794e+00 1.39149021e+01 -1.65228669e+00 | -3.95456794e+00 1.39149021e+01 -1.65228669e+00 14 -7.17584350e+00 -1.43912642e+01 2.80646523e+00 | -7.17584350e+00 -1.43912642e+01 2.80646523e+00 15 6.54661732e+00 1.31451408e+01 3.53528803e+00 | 6.54661732e+00 1.31451408e+01 3.53528803e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFF (Configuration in file "config-V-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)) = -21.214676202014186 2^p V(r_1,...,r_N) = -21.21467620201419 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 6.72835503e-01 -3.37708606e+00 -4.48766090e+00 | 6.72835503e-01 -3.37708606e+00 -4.48766090e+00 1 3.61557353e-01 4.86920523e+00 -4.34182845e+00 | 3.61557353e-01 4.86920523e+00 -4.34182845e+00 2 1.04150039e+00 -6.80104339e+00 4.09420894e+00 | 1.04150039e+00 -6.80104339e+00 4.09420894e+00 3 -2.07589324e+00 5.30892423e+00 4.73528040e+00 | -2.07589324e+00 5.30892423e+00 4.73528040e+00 4 6.72835503e-01 -3.37708606e+00 -4.48766090e+00 | 6.72835503e-01 -3.37708606e+00 -4.48766090e+00 5 3.61557353e-01 4.86920523e+00 -4.34182845e+00 | 3.61557353e-01 4.86920523e+00 -4.34182845e+00 6 1.04150039e+00 -6.80104339e+00 4.09420894e+00 | 1.04150039e+00 -6.80104339e+00 4.09420894e+00 7 -2.07589324e+00 5.30892423e+00 4.73528040e+00 | -2.07589324e+00 5.30892423e+00 4.73528040e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTT (Configuration in file "config-V-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)) = -8.282106264194214 2^p V(r_1,...,r_N) = -8.282106264194205 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 -1.12776500e+01 -2.07624102e+00 -3.90227892e+00 | -1.12776500e+01 -2.07624102e+00 -3.90227892e+00 1 1.48835904e+01 1.07669365e+00 -2.99119718e+00 | 1.48835904e+01 1.07669365e+00 -2.99119718e+00 2 1.02910844e+01 -1.07356531e+00 -1.08548223e+00 | 1.02910844e+01 -1.07356531e+00 -1.08548223e+00 3 -1.38970249e+01 2.07311269e+00 7.97895832e+00 | -1.38970249e+01 2.07311269e+00 7.97895832e+00 4 -1.12776500e+01 -2.07624102e+00 -3.90227892e+00 | -1.12776500e+01 -2.07624102e+00 -3.90227892e+00 5 1.48835904e+01 1.07669365e+00 -2.99119718e+00 | 1.48835904e+01 1.07669365e+00 -2.99119718e+00 6 1.02910844e+01 -1.07356531e+00 -1.08548223e+00 | 1.02910844e+01 -1.07356531e+00 -1.08548223e+00 7 -1.38970249e+01 2.07311269e+00 7.97895832e+00 | -1.38970249e+01 2.07311269e+00 7.97895832e+00 8 -1.12776500e+01 -2.07624102e+00 -3.90227892e+00 | -1.12776500e+01 -2.07624102e+00 -3.90227892e+00 9 1.48835904e+01 1.07669365e+00 -2.99119718e+00 | 1.48835904e+01 1.07669365e+00 -2.99119718e+00 10 1.02910844e+01 -1.07356531e+00 -1.08548223e+00 | 1.02910844e+01 -1.07356531e+00 -1.08548223e+00 11 -1.38970249e+01 2.07311269e+00 7.97895832e+00 | -1.38970249e+01 2.07311269e+00 7.97895832e+00 12 -1.12776500e+01 -2.07624102e+00 -3.90227892e+00 | -1.12776500e+01 -2.07624102e+00 -3.90227892e+00 13 1.48835904e+01 1.07669365e+00 -2.99119718e+00 | 1.48835904e+01 1.07669365e+00 -2.99119718e+00 14 1.02910844e+01 -1.07356531e+00 -1.08548223e+00 | 1.02910844e+01 -1.07356531e+00 -1.08548223e+00 15 -1.38970249e+01 2.07311269e+00 7.97895832e+00 | -1.38970249e+01 2.07311269e+00 7.97895832e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTF (Configuration in file "config-V-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)) = -19.953021259802107 2^p V(r_1,...,r_N) = -19.9530212598021 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 -7.21723532e+00 1.40321139e+00 -3.89904013e+00 | -7.21723532e+00 1.40321139e+00 -3.89904013e+00 1 6.78668372e+00 -1.49747865e+00 -5.09411709e+00 | 6.78668372e+00 -1.49747865e+00 -5.09411709e+00 2 3.33610839e+00 3.08623113e-01 3.81888200e+00 | 3.33610839e+00 3.08623113e-01 3.81888200e+00 3 -2.90555680e+00 -2.14355850e-01 5.17427522e+00 | -2.90555680e+00 -2.14355850e-01 5.17427522e+00 4 -7.21723532e+00 1.40321139e+00 -3.89904013e+00 | -7.21723532e+00 1.40321139e+00 -3.89904013e+00 5 6.78668372e+00 -1.49747865e+00 -5.09411709e+00 | 6.78668372e+00 -1.49747865e+00 -5.09411709e+00 6 3.33610839e+00 3.08623113e-01 3.81888200e+00 | 3.33610839e+00 3.08623113e-01 3.81888200e+00 7 -2.90555680e+00 -2.14355850e-01 5.17427522e+00 | -2.90555680e+00 -2.14355850e-01 5.17427522e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FFT (Configuration in file "config-V-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)) = -15.332468955100097 2^p V(r_1,...,r_N) = -15.332468955100099 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 -7.25179970e+00 -6.06991953e+00 -2.18785452e+00 | -7.25179970e+00 -6.06991953e+00 -2.18785452e+00 1 8.55666800e+00 8.21736398e+00 -4.29894000e+00 | 8.55666800e+00 8.21736398e+00 -4.29894000e+00 2 6.66373696e+00 -1.01142523e+01 3.54532285e+00 | 6.66373696e+00 -1.01142523e+01 3.54532285e+00 3 -7.96860526e+00 7.96680785e+00 2.94147167e+00 | -7.96860526e+00 7.96680785e+00 2.94147167e+00 4 -7.25179970e+00 -6.06991953e+00 -2.18785452e+00 | -7.25179970e+00 -6.06991953e+00 -2.18785452e+00 5 8.55666800e+00 8.21736398e+00 -4.29894000e+00 | 8.55666800e+00 8.21736398e+00 -4.29894000e+00 6 6.66373696e+00 -1.01142523e+01 3.54532285e+00 | 6.66373696e+00 -1.01142523e+01 3.54532285e+00 7 -7.96860526e+00 7.96680785e+00 2.94147167e+00 | -7.96860526e+00 7.96680785e+00 2.94147167e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al H V, PBC = TTT (Configuration in file "config-AlHV-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)) = 236.83454140911272 2^p V(r_1,...,r_N) = 236.83454140911286 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 1.93724924e+00 2.99567001e+00 -3.53469641e-01 | 1.93724924e+00 2.99567001e+00 -3.53469641e-01 1 -5.12421674e+01 -2.57137120e+01 -5.81115238e+01 | -5.12421674e+01 -2.57137120e+01 -5.81115238e+01 2 -1.37940582e+01 1.81126696e+01 1.50533401e+01 | -1.37940582e+01 1.81126696e+01 1.50533401e+01 3 6.30989764e+01 4.60537236e+00 4.34116533e+01 | 6.30989764e+01 4.60537236e+00 4.34116533e+01 4 1.93724924e+00 2.99567001e+00 -3.53469641e-01 | 1.93724924e+00 2.99567001e+00 -3.53469641e-01 5 -5.12421674e+01 -2.57137120e+01 -5.81115238e+01 | -5.12421674e+01 -2.57137120e+01 -5.81115238e+01 6 -1.37940582e+01 1.81126696e+01 1.50533401e+01 | -1.37940582e+01 1.81126696e+01 1.50533401e+01 7 6.30989764e+01 4.60537236e+00 4.34116533e+01 | 6.30989764e+01 4.60537236e+00 4.34116533e+01 8 1.93724924e+00 2.99567001e+00 -3.53469641e-01 | 1.93724924e+00 2.99567001e+00 -3.53469641e-01 9 -5.12421674e+01 -2.57137120e+01 -5.81115238e+01 | -5.12421674e+01 -2.57137120e+01 -5.81115238e+01 10 -1.37940582e+01 1.81126696e+01 1.50533401e+01 | -1.37940582e+01 1.81126696e+01 1.50533401e+01 11 6.30989764e+01 4.60537236e+00 4.34116533e+01 | 6.30989764e+01 4.60537236e+00 4.34116533e+01 12 1.93724924e+00 2.99567001e+00 -3.53469641e-01 | 1.93724924e+00 2.99567001e+00 -3.53469641e-01 13 -5.12421674e+01 -2.57137120e+01 -5.81115238e+01 | -5.12421674e+01 -2.57137120e+01 -5.81115238e+01 14 -1.37940582e+01 1.81126696e+01 1.50533401e+01 | -1.37940582e+01 1.81126696e+01 1.50533401e+01 15 6.30989764e+01 4.60537236e+00 4.34116533e+01 | 6.30989764e+01 4.60537236e+00 4.34116533e+01 16 1.93724924e+00 2.99567001e+00 -3.53469641e-01 | 1.93724924e+00 2.99567001e+00 -3.53469641e-01 17 -5.12421674e+01 -2.57137120e+01 -5.81115238e+01 | -5.12421674e+01 -2.57137120e+01 -5.81115238e+01 18 -1.37940582e+01 1.81126696e+01 1.50533401e+01 | -1.37940582e+01 1.81126696e+01 1.50533401e+01 19 6.30989764e+01 4.60537236e+00 4.34116533e+01 | 6.30989764e+01 4.60537236e+00 4.34116533e+01 20 1.93724924e+00 2.99567001e+00 -3.53469641e-01 | 1.93724924e+00 2.99567001e+00 -3.53469641e-01 21 -5.12421674e+01 -2.57137120e+01 -5.81115238e+01 | -5.12421674e+01 -2.57137120e+01 -5.81115238e+01 22 -1.37940582e+01 1.81126696e+01 1.50533401e+01 | -1.37940582e+01 1.81126696e+01 1.50533401e+01 23 6.30989764e+01 4.60537236e+00 4.34116533e+01 | 6.30989764e+01 4.60537236e+00 4.34116533e+01 24 1.93724924e+00 2.99567001e+00 -3.53469641e-01 | 1.93724924e+00 2.99567001e+00 -3.53469641e-01 25 -5.12421674e+01 -2.57137120e+01 -5.81115238e+01 | -5.12421674e+01 -2.57137120e+01 -5.81115238e+01 26 -1.37940582e+01 1.81126696e+01 1.50533401e+01 | -1.37940582e+01 1.81126696e+01 1.50533401e+01 27 6.30989764e+01 4.60537236e+00 4.34116533e+01 | 6.30989764e+01 4.60537236e+00 4.34116533e+01 28 1.93724924e+00 2.99567001e+00 -3.53469641e-01 | 1.93724924e+00 2.99567001e+00 -3.53469641e-01 29 -5.12421674e+01 -2.57137120e+01 -5.81115238e+01 | -5.12421674e+01 -2.57137120e+01 -5.81115238e+01 30 -1.37940582e+01 1.81126696e+01 1.50533401e+01 | -1.37940582e+01 1.81126696e+01 1.50533401e+01 31 6.30989764e+01 4.60537236e+00 4.34116533e+01 | 6.30989764e+01 4.60537236e+00 4.34116533e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al H V, PBC = TTF (Configuration in file "config-AlHV-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)) = 93.85537319605716 2^p V(r_1,...,r_N) = 93.85537319605714 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 5.48335143e-01 -2.43611919e+00 5.11944890e+00 | 5.48335143e-01 -2.43611919e+00 5.11944890e+00 1 1.09209537e+01 1.76886577e+01 -6.70286545e+01 | 1.09209537e+01 1.76886577e+01 -6.70286545e+01 2 1.34904006e+01 -2.23859329e+01 4.83479453e+01 | 1.34904006e+01 -2.23859329e+01 4.83479453e+01 3 -2.49596895e+01 7.13339443e+00 1.35612603e+01 | -2.49596895e+01 7.13339443e+00 1.35612603e+01 4 5.48335143e-01 -2.43611919e+00 5.11944890e+00 | 5.48335143e-01 -2.43611919e+00 5.11944890e+00 5 1.09209537e+01 1.76886577e+01 -6.70286545e+01 | 1.09209537e+01 1.76886577e+01 -6.70286545e+01 6 1.34904006e+01 -2.23859329e+01 4.83479453e+01 | 1.34904006e+01 -2.23859329e+01 4.83479453e+01 7 -2.49596895e+01 7.13339443e+00 1.35612603e+01 | -2.49596895e+01 7.13339443e+00 1.35612603e+01 8 5.48335143e-01 -2.43611919e+00 5.11944890e+00 | 5.48335143e-01 -2.43611919e+00 5.11944890e+00 9 1.09209537e+01 1.76886577e+01 -6.70286545e+01 | 1.09209537e+01 1.76886577e+01 -6.70286545e+01 10 1.34904006e+01 -2.23859329e+01 4.83479453e+01 | 1.34904006e+01 -2.23859329e+01 4.83479453e+01 11 -2.49596895e+01 7.13339443e+00 1.35612603e+01 | -2.49596895e+01 7.13339443e+00 1.35612603e+01 12 5.48335143e-01 -2.43611919e+00 5.11944890e+00 | 5.48335143e-01 -2.43611919e+00 5.11944890e+00 13 1.09209537e+01 1.76886577e+01 -6.70286545e+01 | 1.09209537e+01 1.76886577e+01 -6.70286545e+01 14 1.34904006e+01 -2.23859329e+01 4.83479453e+01 | 1.34904006e+01 -2.23859329e+01 4.83479453e+01 15 -2.49596895e+01 7.13339443e+00 1.35612603e+01 | -2.49596895e+01 7.13339443e+00 1.35612603e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al H V, PBC = TFT (Configuration in file "config-AlHV-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)) = 100.3585466105688 2^p V(r_1,...,r_N) = 100.3585466105689 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 -1.23431230e+01 -8.07043795e+01 3.77755361e+01 | -1.23431230e+01 -8.07043795e+01 3.77755361e+01 1 2.38707514e+01 2.52656217e+01 1.94336739e+00 | 2.38707514e+01 2.52656217e+01 1.94336739e+00 2 8.36403094e-01 -4.09013755e-01 -1.01712062e+00 | 8.36403094e-01 -4.09013755e-01 -1.01712062e+00 3 -1.23640315e+01 5.58477716e+01 -3.87017829e+01 | -1.23640315e+01 5.58477716e+01 -3.87017829e+01 4 -1.23431230e+01 -8.07043795e+01 3.77755361e+01 | -1.23431230e+01 -8.07043795e+01 3.77755361e+01 5 2.38707514e+01 2.52656217e+01 1.94336739e+00 | 2.38707514e+01 2.52656217e+01 1.94336739e+00 6 8.36403094e-01 -4.09013755e-01 -1.01712062e+00 | 8.36403094e-01 -4.09013755e-01 -1.01712062e+00 7 -1.23640315e+01 5.58477716e+01 -3.87017829e+01 | -1.23640315e+01 5.58477716e+01 -3.87017829e+01 8 -1.23431230e+01 -8.07043795e+01 3.77755361e+01 | -1.23431230e+01 -8.07043795e+01 3.77755361e+01 9 2.38707514e+01 2.52656217e+01 1.94336739e+00 | 2.38707514e+01 2.52656217e+01 1.94336739e+00 10 8.36403094e-01 -4.09013755e-01 -1.01712062e+00 | 8.36403094e-01 -4.09013755e-01 -1.01712062e+00 11 -1.23640315e+01 5.58477716e+01 -3.87017829e+01 | -1.23640315e+01 5.58477716e+01 -3.87017829e+01 12 -1.23431230e+01 -8.07043795e+01 3.77755361e+01 | -1.23431230e+01 -8.07043795e+01 3.77755361e+01 13 2.38707514e+01 2.52656217e+01 1.94336739e+00 | 2.38707514e+01 2.52656217e+01 1.94336739e+00 14 8.36403094e-01 -4.09013755e-01 -1.01712062e+00 | 8.36403094e-01 -4.09013755e-01 -1.01712062e+00 15 -1.23640315e+01 5.58477716e+01 -3.87017829e+01 | -1.23640315e+01 5.58477716e+01 -3.87017829e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al H V, PBC = TFF (Configuration in file "config-AlHV-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)) = 28.139958023686297 2^p V(r_1,...,r_N) = 28.139958023686273 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 8.10796828e+00 -2.82749347e+01 -6.38632708e+01 | 8.10796828e+00 -2.82749347e+01 -6.38632708e+01 1 -1.90392278e+00 7.76797032e-01 3.92827613e-01 | -1.90392278e+00 7.76797032e-01 3.92827613e-01 2 -1.71831294e+01 -1.54262878e+01 2.43326120e+01 | -1.71831294e+01 -1.54262878e+01 2.43326120e+01 3 1.09790839e+01 4.29244255e+01 3.91378312e+01 | 1.09790839e+01 4.29244255e+01 3.91378312e+01 4 8.10796828e+00 -2.82749347e+01 -6.38632708e+01 | 8.10796828e+00 -2.82749347e+01 -6.38632708e+01 5 -1.90392278e+00 7.76797032e-01 3.92827613e-01 | -1.90392278e+00 7.76797032e-01 3.92827613e-01 6 -1.71831294e+01 -1.54262878e+01 2.43326120e+01 | -1.71831294e+01 -1.54262878e+01 2.43326120e+01 7 1.09790839e+01 4.29244255e+01 3.91378312e+01 | 1.09790839e+01 4.29244255e+01 3.91378312e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al H V, PBC = FTT (Configuration in file "config-AlHV-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)) = 65.82460305306647 2^p V(r_1,...,r_N) = 65.82460305306644 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 -2.67367994e+00 -4.42698331e+01 2.83072438e+01 | -2.67367994e+00 -4.42698331e+01 2.83072438e+01 1 3.57148834e+01 9.01551601e+00 9.08809258e+00 | 3.57148834e+01 9.01551601e+00 9.08809258e+00 2 1.89917699e-01 -4.93858315e-01 -1.87587040e-01 | 1.89917699e-01 -4.93858315e-01 -1.87587040e-01 3 -3.32311212e+01 3.57481754e+01 -3.72077493e+01 | -3.32311212e+01 3.57481754e+01 -3.72077493e+01 4 -2.67367994e+00 -4.42698331e+01 2.83072438e+01 | -2.67367994e+00 -4.42698331e+01 2.83072438e+01 5 3.57148834e+01 9.01551601e+00 9.08809258e+00 | 3.57148834e+01 9.01551601e+00 9.08809258e+00 6 1.89917699e-01 -4.93858315e-01 -1.87587040e-01 | 1.89917699e-01 -4.93858315e-01 -1.87587040e-01 7 -3.32311212e+01 3.57481754e+01 -3.72077493e+01 | -3.32311212e+01 3.57481754e+01 -3.72077493e+01 8 -2.67367994e+00 -4.42698331e+01 2.83072438e+01 | -2.67367994e+00 -4.42698331e+01 2.83072438e+01 9 3.57148834e+01 9.01551601e+00 9.08809258e+00 | 3.57148834e+01 9.01551601e+00 9.08809258e+00 10 1.89917699e-01 -4.93858315e-01 -1.87587040e-01 | 1.89917699e-01 -4.93858315e-01 -1.87587040e-01 11 -3.32311212e+01 3.57481754e+01 -3.72077493e+01 | -3.32311212e+01 3.57481754e+01 -3.72077493e+01 12 -2.67367994e+00 -4.42698331e+01 2.83072438e+01 | -2.67367994e+00 -4.42698331e+01 2.83072438e+01 13 3.57148834e+01 9.01551601e+00 9.08809258e+00 | 3.57148834e+01 9.01551601e+00 9.08809258e+00 14 1.89917699e-01 -4.93858315e-01 -1.87587040e-01 | 1.89917699e-01 -4.93858315e-01 -1.87587040e-01 15 -3.32311212e+01 3.57481754e+01 -3.72077493e+01 | -3.32311212e+01 3.57481754e+01 -3.72077493e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al H V, PBC = FTF (Configuration in file "config-AlHV-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)) = 21.183841658252913 2^p V(r_1,...,r_N) = 21.183841658252927 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 -3.57501965e+01 -2.99996796e+01 -1.33819414e+01 | -3.57501965e+01 -2.99996796e+01 -1.33819414e+01 1 5.41068845e+01 1.97698780e+01 -2.02174277e+01 | 5.41068845e+01 1.97698780e+01 -2.02174277e+01 2 -3.53219013e-01 -2.43120739e+00 2.18270400e+00 | -3.53219013e-01 -2.43120739e+00 2.18270400e+00 3 -1.80034690e+01 1.26610089e+01 3.14166652e+01 | -1.80034690e+01 1.26610089e+01 3.14166652e+01 4 -3.57501965e+01 -2.99996796e+01 -1.33819414e+01 | -3.57501965e+01 -2.99996796e+01 -1.33819414e+01 5 5.41068845e+01 1.97698780e+01 -2.02174277e+01 | 5.41068845e+01 1.97698780e+01 -2.02174277e+01 6 -3.53219013e-01 -2.43120739e+00 2.18270400e+00 | -3.53219013e-01 -2.43120739e+00 2.18270400e+00 7 -1.80034690e+01 1.26610089e+01 3.14166652e+01 | -1.80034690e+01 1.26610089e+01 3.14166652e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al H V, PBC = FFT (Configuration in file "config-AlHV-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)) = 22.372520746406003 2^p V(r_1,...,r_N) = 22.372520746405986 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 -3.42536635e+01 -3.97861691e+01 -4.53296293e+01 | -3.42536635e+01 -3.97861691e+01 -4.53296293e+01 1 -2.98843066e+00 -3.66764065e+00 3.75105729e+00 | -2.98843066e+00 -3.66764065e+00 3.75105729e+00 2 4.40212620e+01 -6.62283649e+00 1.96815755e+01 | 4.40212620e+01 -6.62283649e+00 1.96815755e+01 3 -6.77916783e+00 5.00766463e+01 2.18969964e+01 | -6.77916783e+00 5.00766463e+01 2.18969964e+01 4 -3.42536635e+01 -3.97861691e+01 -4.53296293e+01 | -3.42536635e+01 -3.97861691e+01 -4.53296293e+01 5 -2.98843066e+00 -3.66764065e+00 3.75105729e+00 | -2.98843066e+00 -3.66764065e+00 3.75105729e+00 6 4.40212620e+01 -6.62283649e+00 1.96815755e+01 | 4.40212620e+01 -6.62283649e+00 1.96815755e+01 7 -6.77916783e+00 5.00766463e+01 2.18969964e+01 | -6.77916783e+00 5.00766463e+01 2.18969964e+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.