!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_PurjaPun_Mishin_NiAl__MO_751354403791_004 Supported species : Al Ni 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)) = 187.030854694 2^p V(r_1,...,r_N) = 187.030854694 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 -9.33363749e+00 -1.96653258e+01 -2.07616319e+01 | -9.33363749e+00 -1.96653258e+01 -2.07616319e+01 1 7.91747081e+00 4.92866457e+00 -6.16714497e+00 | 7.91747081e+00 4.92866457e+00 -6.16714497e+00 2 9.28184358e+00 -9.84484944e+00 1.18097368e+01 | 9.28184358e+00 -9.84484944e+00 1.18097368e+01 3 -7.86567689e+00 2.45815107e+01 1.51190401e+01 | -7.86567689e+00 2.45815107e+01 1.51190401e+01 4 -9.33363749e+00 -1.96653258e+01 -2.07616319e+01 | -9.33363749e+00 -1.96653258e+01 -2.07616319e+01 5 7.91747081e+00 4.92866457e+00 -6.16714497e+00 | 7.91747081e+00 4.92866457e+00 -6.16714497e+00 6 9.28184358e+00 -9.84484944e+00 1.18097368e+01 | 9.28184358e+00 -9.84484944e+00 1.18097368e+01 7 -7.86567689e+00 2.45815107e+01 1.51190401e+01 | -7.86567689e+00 2.45815107e+01 1.51190401e+01 8 -9.33363749e+00 -1.96653258e+01 -2.07616319e+01 | -9.33363749e+00 -1.96653258e+01 -2.07616319e+01 9 7.91747081e+00 4.92866457e+00 -6.16714497e+00 | 7.91747081e+00 4.92866457e+00 -6.16714497e+00 10 9.28184358e+00 -9.84484944e+00 1.18097368e+01 | 9.28184358e+00 -9.84484944e+00 1.18097368e+01 11 -7.86567689e+00 2.45815107e+01 1.51190401e+01 | -7.86567689e+00 2.45815107e+01 1.51190401e+01 12 -9.33363749e+00 -1.96653258e+01 -2.07616319e+01 | -9.33363749e+00 -1.96653258e+01 -2.07616319e+01 13 7.91747081e+00 4.92866457e+00 -6.16714497e+00 | 7.91747081e+00 4.92866457e+00 -6.16714497e+00 14 9.28184358e+00 -9.84484944e+00 1.18097368e+01 | 9.28184358e+00 -9.84484944e+00 1.18097368e+01 15 -7.86567689e+00 2.45815107e+01 1.51190401e+01 | -7.86567689e+00 2.45815107e+01 1.51190401e+01 16 -9.33363749e+00 -1.96653258e+01 -2.07616319e+01 | -9.33363749e+00 -1.96653258e+01 -2.07616319e+01 17 7.91747081e+00 4.92866457e+00 -6.16714497e+00 | 7.91747081e+00 4.92866457e+00 -6.16714497e+00 18 9.28184358e+00 -9.84484944e+00 1.18097368e+01 | 9.28184358e+00 -9.84484944e+00 1.18097368e+01 19 -7.86567689e+00 2.45815107e+01 1.51190401e+01 | -7.86567689e+00 2.45815107e+01 1.51190401e+01 20 -9.33363749e+00 -1.96653258e+01 -2.07616319e+01 | -9.33363749e+00 -1.96653258e+01 -2.07616319e+01 21 7.91747081e+00 4.92866457e+00 -6.16714497e+00 | 7.91747081e+00 4.92866457e+00 -6.16714497e+00 22 9.28184358e+00 -9.84484944e+00 1.18097368e+01 | 9.28184358e+00 -9.84484944e+00 1.18097368e+01 23 -7.86567689e+00 2.45815107e+01 1.51190401e+01 | -7.86567689e+00 2.45815107e+01 1.51190401e+01 24 -9.33363749e+00 -1.96653258e+01 -2.07616319e+01 | -9.33363749e+00 -1.96653258e+01 -2.07616319e+01 25 7.91747081e+00 4.92866457e+00 -6.16714497e+00 | 7.91747081e+00 4.92866457e+00 -6.16714497e+00 26 9.28184358e+00 -9.84484944e+00 1.18097368e+01 | 9.28184358e+00 -9.84484944e+00 1.18097368e+01 27 -7.86567689e+00 2.45815107e+01 1.51190401e+01 | -7.86567689e+00 2.45815107e+01 1.51190401e+01 28 -9.33363749e+00 -1.96653258e+01 -2.07616319e+01 | -9.33363749e+00 -1.96653258e+01 -2.07616319e+01 29 7.91747081e+00 4.92866457e+00 -6.16714497e+00 | 7.91747081e+00 4.92866457e+00 -6.16714497e+00 30 9.28184358e+00 -9.84484944e+00 1.18097368e+01 | 9.28184358e+00 -9.84484944e+00 1.18097368e+01 31 -7.86567689e+00 2.45815107e+01 1.51190401e+01 | -7.86567689e+00 2.45815107e+01 1.51190401e+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)) = 2.94074069632 2^p V(r_1,...,r_N) = 2.94074069632 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 -1.10195428e+00 -1.26629883e+00 -5.95712456e+00 | -1.10195428e+00 -1.26629883e+00 -5.95712456e+00 1 1.27038408e+00 7.33272655e-01 -7.02601579e+00 | 1.27038408e+00 7.33272655e-01 -7.02601579e+00 2 8.67571409e-01 -2.27070725e-01 6.80252717e+00 | 8.67571409e-01 -2.27070725e-01 6.80252717e+00 3 -1.03600121e+00 7.60096897e-01 6.18061318e+00 | -1.03600121e+00 7.60096897e-01 6.18061318e+00 4 -1.10195428e+00 -1.26629883e+00 -5.95712456e+00 | -1.10195428e+00 -1.26629883e+00 -5.95712456e+00 5 1.27038408e+00 7.33272655e-01 -7.02601579e+00 | 1.27038408e+00 7.33272655e-01 -7.02601579e+00 6 8.67571409e-01 -2.27070725e-01 6.80252717e+00 | 8.67571409e-01 -2.27070725e-01 6.80252717e+00 7 -1.03600121e+00 7.60096897e-01 6.18061318e+00 | -1.03600121e+00 7.60096897e-01 6.18061318e+00 8 -1.10195428e+00 -1.26629883e+00 -5.95712456e+00 | -1.10195428e+00 -1.26629883e+00 -5.95712456e+00 9 1.27038408e+00 7.33272655e-01 -7.02601579e+00 | 1.27038408e+00 7.33272655e-01 -7.02601579e+00 10 8.67571409e-01 -2.27070725e-01 6.80252717e+00 | 8.67571409e-01 -2.27070725e-01 6.80252717e+00 11 -1.03600121e+00 7.60096897e-01 6.18061318e+00 | -1.03600121e+00 7.60096897e-01 6.18061318e+00 12 -1.10195428e+00 -1.26629883e+00 -5.95712456e+00 | -1.10195428e+00 -1.26629883e+00 -5.95712456e+00 13 1.27038408e+00 7.33272655e-01 -7.02601579e+00 | 1.27038408e+00 7.33272655e-01 -7.02601579e+00 14 8.67571409e-01 -2.27070725e-01 6.80252717e+00 | 8.67571409e-01 -2.27070725e-01 6.80252717e+00 15 -1.03600121e+00 7.60096897e-01 6.18061318e+00 | -1.03600121e+00 7.60096897e-01 6.18061318e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 16.8590065838 2^p V(r_1,...,r_N) = 16.8590065838 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 -2.22130782e-01 -8.33932636e+00 1.41689213e+00 | -2.22130782e-01 -8.33932636e+00 1.41689213e+00 1 9.14282912e-02 6.52037682e+00 4.66821844e-01 | 9.14282912e-02 6.52037682e+00 4.66821844e-01 2 3.84673022e-01 -6.24862561e+00 -4.72527394e-01 | 3.84673022e-01 -6.24862561e+00 -4.72527394e-01 3 -2.53970532e-01 8.06757514e+00 -1.41118658e+00 | -2.53970532e-01 8.06757514e+00 -1.41118658e+00 4 -2.22130782e-01 -8.33932636e+00 1.41689213e+00 | -2.22130782e-01 -8.33932636e+00 1.41689213e+00 5 9.14282912e-02 6.52037682e+00 4.66821844e-01 | 9.14282912e-02 6.52037682e+00 4.66821844e-01 6 3.84673022e-01 -6.24862561e+00 -4.72527394e-01 | 3.84673022e-01 -6.24862561e+00 -4.72527394e-01 7 -2.53970532e-01 8.06757514e+00 -1.41118658e+00 | -2.53970532e-01 8.06757514e+00 -1.41118658e+00 8 -2.22130782e-01 -8.33932636e+00 1.41689213e+00 | -2.22130782e-01 -8.33932636e+00 1.41689213e+00 9 9.14282912e-02 6.52037682e+00 4.66821844e-01 | 9.14282912e-02 6.52037682e+00 4.66821844e-01 10 3.84673022e-01 -6.24862561e+00 -4.72527394e-01 | 3.84673022e-01 -6.24862561e+00 -4.72527394e-01 11 -2.53970532e-01 8.06757514e+00 -1.41118658e+00 | -2.53970532e-01 8.06757514e+00 -1.41118658e+00 12 -2.22130782e-01 -8.33932636e+00 1.41689213e+00 | -2.22130782e-01 -8.33932636e+00 1.41689213e+00 13 9.14282912e-02 6.52037682e+00 4.66821844e-01 | 9.14282912e-02 6.52037682e+00 4.66821844e-01 14 3.84673022e-01 -6.24862561e+00 -4.72527394e-01 | 3.84673022e-01 -6.24862561e+00 -4.72527394e-01 15 -2.53970532e-01 8.06757514e+00 -1.41118658e+00 | -2.53970532e-01 8.06757514e+00 -1.41118658e+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)) = -7.76560785408 2^p V(r_1,...,r_N) = -7.76560785408 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 -5.62709863e-01 -5.11142912e+00 -4.76348675e+00 | -5.62709863e-01 -5.11142912e+00 -4.76348675e+00 1 1.08318531e+00 4.89151539e+00 -4.58718330e+00 | 1.08318531e+00 4.89151539e+00 -4.58718330e+00 2 9.27887085e-01 -4.46044863e+00 5.11167994e+00 | 9.27887085e-01 -4.46044863e+00 5.11167994e+00 3 -1.44836253e+00 4.68036236e+00 4.23899012e+00 | -1.44836253e+00 4.68036236e+00 4.23899012e+00 4 -5.62709863e-01 -5.11142912e+00 -4.76348675e+00 | -5.62709863e-01 -5.11142912e+00 -4.76348675e+00 5 1.08318531e+00 4.89151539e+00 -4.58718330e+00 | 1.08318531e+00 4.89151539e+00 -4.58718330e+00 6 9.27887085e-01 -4.46044863e+00 5.11167994e+00 | 9.27887085e-01 -4.46044863e+00 5.11167994e+00 7 -1.44836253e+00 4.68036236e+00 4.23899012e+00 | -1.44836253e+00 4.68036236e+00 4.23899012e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 23.6702461181 2^p V(r_1,...,r_N) = 23.6702461181 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 -6.61843499e+00 4.64371338e-02 -7.77602996e-01 | -6.61843499e+00 4.64371338e-02 -7.77602996e-01 1 9.00141480e+00 -5.85031161e-02 2.70710963e-01 | 9.00141480e+00 -5.85031161e-02 2.70710963e-01 2 4.59131621e+00 5.25741842e-01 9.13313309e-01 | 4.59131621e+00 5.25741842e-01 9.13313309e-01 3 -6.97429602e+00 -5.13675860e-01 -4.06421275e-01 | -6.97429602e+00 -5.13675860e-01 -4.06421275e-01 4 -6.61843499e+00 4.64371338e-02 -7.77602996e-01 | -6.61843499e+00 4.64371338e-02 -7.77602996e-01 5 9.00141480e+00 -5.85031161e-02 2.70710963e-01 | 9.00141480e+00 -5.85031161e-02 2.70710963e-01 6 4.59131621e+00 5.25741842e-01 9.13313309e-01 | 4.59131621e+00 5.25741842e-01 9.13313309e-01 7 -6.97429602e+00 -5.13675860e-01 -4.06421275e-01 | -6.97429602e+00 -5.13675860e-01 -4.06421275e-01 8 -6.61843499e+00 4.64371338e-02 -7.77602996e-01 | -6.61843499e+00 4.64371338e-02 -7.77602996e-01 9 9.00141480e+00 -5.85031161e-02 2.70710963e-01 | 9.00141480e+00 -5.85031161e-02 2.70710963e-01 10 4.59131621e+00 5.25741842e-01 9.13313309e-01 | 4.59131621e+00 5.25741842e-01 9.13313309e-01 11 -6.97429602e+00 -5.13675860e-01 -4.06421275e-01 | -6.97429602e+00 -5.13675860e-01 -4.06421275e-01 12 -6.61843499e+00 4.64371338e-02 -7.77602996e-01 | -6.61843499e+00 4.64371338e-02 -7.77602996e-01 13 9.00141480e+00 -5.85031161e-02 2.70710963e-01 | 9.00141480e+00 -5.85031161e-02 2.70710963e-01 14 4.59131621e+00 5.25741842e-01 9.13313309e-01 | 4.59131621e+00 5.25741842e-01 9.13313309e-01 15 -6.97429602e+00 -5.13675860e-01 -4.06421275e-01 | -6.97429602e+00 -5.13675860e-01 -4.06421275e-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)) = 0.169555782255 2^p V(r_1,...,r_N) = 0.169555782255 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 -4.66637993e+00 2.92968427e-01 -5.19984916e+00 | -4.66637993e+00 2.92968427e-01 -5.19984916e+00 1 5.93985029e+00 5.39619519e-01 -5.47269870e+00 | 5.93985029e+00 5.39619519e-01 -5.47269870e+00 2 5.09122636e+00 -1.06605996e+00 6.25673145e+00 | 5.09122636e+00 -1.06605996e+00 6.25673145e+00 3 -6.36469672e+00 2.33472014e-01 4.41581642e+00 | -6.36469672e+00 2.33472014e-01 4.41581642e+00 4 -4.66637993e+00 2.92968427e-01 -5.19984916e+00 | -4.66637993e+00 2.92968427e-01 -5.19984916e+00 5 5.93985029e+00 5.39619519e-01 -5.47269870e+00 | 5.93985029e+00 5.39619519e-01 -5.47269870e+00 6 5.09122636e+00 -1.06605996e+00 6.25673145e+00 | 5.09122636e+00 -1.06605996e+00 6.25673145e+00 7 -6.36469672e+00 2.33472014e-01 4.41581642e+00 | -6.36469672e+00 2.33472014e-01 4.41581642e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -1.56157104967 2^p V(r_1,...,r_N) = -1.56157104967 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 -5.63166318e+00 -5.33503340e+00 1.71685994e-01 | -5.63166318e+00 -5.33503340e+00 1.71685994e-01 1 5.65321156e+00 4.34574405e+00 1.06888020e+00 | 5.65321156e+00 4.34574405e+00 1.06888020e+00 2 5.08155913e+00 -4.47133578e+00 -7.47673457e-01 | 5.08155913e+00 -4.47133578e+00 -7.47673457e-01 3 -5.10310751e+00 5.46062514e+00 -4.92892741e-01 | -5.10310751e+00 5.46062514e+00 -4.92892741e-01 4 -5.63166318e+00 -5.33503340e+00 1.71685994e-01 | -5.63166318e+00 -5.33503340e+00 1.71685994e-01 5 5.65321156e+00 4.34574405e+00 1.06888020e+00 | 5.65321156e+00 4.34574405e+00 1.06888020e+00 6 5.08155913e+00 -4.47133578e+00 -7.47673457e-01 | 5.08155913e+00 -4.47133578e+00 -7.47673457e-01 7 -5.10310751e+00 5.46062514e+00 -4.92892741e-01 | -5.10310751e+00 5.46062514e+00 -4.92892741e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-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)) = 59.6776773187 2^p V(r_1,...,r_N) = 59.6776773187 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 -5.26318621e+00 -6.48509677e+00 -6.35670947e+00 | -5.26318621e+00 -6.48509677e+00 -6.35670947e+00 1 5.74042095e+00 5.67453458e+00 -3.21811187e+00 | 5.74042095e+00 5.67453458e+00 -3.21811187e+00 2 4.76902472e+00 -3.67982448e+00 5.52917664e+00 | 4.76902472e+00 -3.67982448e+00 5.52917664e+00 3 -5.24625946e+00 4.49038667e+00 4.04564470e+00 | -5.24625946e+00 4.49038667e+00 4.04564470e+00 4 -5.26318621e+00 -6.48509677e+00 -6.35670947e+00 | -5.26318621e+00 -6.48509677e+00 -6.35670947e+00 5 5.74042095e+00 5.67453458e+00 -3.21811187e+00 | 5.74042095e+00 5.67453458e+00 -3.21811187e+00 6 4.76902472e+00 -3.67982448e+00 5.52917664e+00 | 4.76902472e+00 -3.67982448e+00 5.52917664e+00 7 -5.24625946e+00 4.49038667e+00 4.04564470e+00 | -5.24625946e+00 4.49038667e+00 4.04564470e+00 8 -5.26318621e+00 -6.48509677e+00 -6.35670947e+00 | -5.26318621e+00 -6.48509677e+00 -6.35670947e+00 9 5.74042095e+00 5.67453458e+00 -3.21811187e+00 | 5.74042095e+00 5.67453458e+00 -3.21811187e+00 10 4.76902472e+00 -3.67982448e+00 5.52917664e+00 | 4.76902472e+00 -3.67982448e+00 5.52917664e+00 11 -5.24625946e+00 4.49038667e+00 4.04564470e+00 | -5.24625946e+00 4.49038667e+00 4.04564470e+00 12 -5.26318621e+00 -6.48509677e+00 -6.35670947e+00 | -5.26318621e+00 -6.48509677e+00 -6.35670947e+00 13 5.74042095e+00 5.67453458e+00 -3.21811187e+00 | 5.74042095e+00 5.67453458e+00 -3.21811187e+00 14 4.76902472e+00 -3.67982448e+00 5.52917664e+00 | 4.76902472e+00 -3.67982448e+00 5.52917664e+00 15 -5.24625946e+00 4.49038667e+00 4.04564470e+00 | -5.24625946e+00 4.49038667e+00 4.04564470e+00 16 -5.26318621e+00 -6.48509677e+00 -6.35670947e+00 | -5.26318621e+00 -6.48509677e+00 -6.35670947e+00 17 5.74042095e+00 5.67453458e+00 -3.21811187e+00 | 5.74042095e+00 5.67453458e+00 -3.21811187e+00 18 4.76902472e+00 -3.67982448e+00 5.52917664e+00 | 4.76902472e+00 -3.67982448e+00 5.52917664e+00 19 -5.24625946e+00 4.49038667e+00 4.04564470e+00 | -5.24625946e+00 4.49038667e+00 4.04564470e+00 20 -5.26318621e+00 -6.48509677e+00 -6.35670947e+00 | -5.26318621e+00 -6.48509677e+00 -6.35670947e+00 21 5.74042095e+00 5.67453458e+00 -3.21811187e+00 | 5.74042095e+00 5.67453458e+00 -3.21811187e+00 22 4.76902472e+00 -3.67982448e+00 5.52917664e+00 | 4.76902472e+00 -3.67982448e+00 5.52917664e+00 23 -5.24625946e+00 4.49038667e+00 4.04564470e+00 | -5.24625946e+00 4.49038667e+00 4.04564470e+00 24 -5.26318621e+00 -6.48509677e+00 -6.35670947e+00 | -5.26318621e+00 -6.48509677e+00 -6.35670947e+00 25 5.74042095e+00 5.67453458e+00 -3.21811187e+00 | 5.74042095e+00 5.67453458e+00 -3.21811187e+00 26 4.76902472e+00 -3.67982448e+00 5.52917664e+00 | 4.76902472e+00 -3.67982448e+00 5.52917664e+00 27 -5.24625946e+00 4.49038667e+00 4.04564470e+00 | -5.24625946e+00 4.49038667e+00 4.04564470e+00 28 -5.26318621e+00 -6.48509677e+00 -6.35670947e+00 | -5.26318621e+00 -6.48509677e+00 -6.35670947e+00 29 5.74042095e+00 5.67453458e+00 -3.21811187e+00 | 5.74042095e+00 5.67453458e+00 -3.21811187e+00 30 4.76902472e+00 -3.67982448e+00 5.52917664e+00 | 4.76902472e+00 -3.67982448e+00 5.52917664e+00 31 -5.24625946e+00 4.49038667e+00 4.04564470e+00 | -5.24625946e+00 4.49038667e+00 4.04564470e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-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)) = -41.4732536606 2^p V(r_1,...,r_N) = -41.4732536606 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 2.36385995e-01 -1.19823072e+00 -4.73933749e+00 | 2.36385995e-01 -1.19823072e+00 -4.73933749e+00 1 -1.20750917e+00 2.30264260e+00 -5.17321508e+00 | -1.20750917e+00 2.30264260e+00 -5.17321508e+00 2 6.77572822e-01 -2.33290240e+00 4.83910191e+00 | 6.77572822e-01 -2.33290240e+00 4.83910191e+00 3 2.93550352e-01 1.22849052e+00 5.07345065e+00 | 2.93550352e-01 1.22849052e+00 5.07345065e+00 4 2.36385995e-01 -1.19823072e+00 -4.73933749e+00 | 2.36385995e-01 -1.19823072e+00 -4.73933749e+00 5 -1.20750917e+00 2.30264260e+00 -5.17321508e+00 | -1.20750917e+00 2.30264260e+00 -5.17321508e+00 6 6.77572822e-01 -2.33290240e+00 4.83910191e+00 | 6.77572822e-01 -2.33290240e+00 4.83910191e+00 7 2.93550352e-01 1.22849052e+00 5.07345065e+00 | 2.93550352e-01 1.22849052e+00 5.07345065e+00 8 2.36385995e-01 -1.19823072e+00 -4.73933749e+00 | 2.36385995e-01 -1.19823072e+00 -4.73933749e+00 9 -1.20750917e+00 2.30264260e+00 -5.17321508e+00 | -1.20750917e+00 2.30264260e+00 -5.17321508e+00 10 6.77572822e-01 -2.33290240e+00 4.83910191e+00 | 6.77572822e-01 -2.33290240e+00 4.83910191e+00 11 2.93550352e-01 1.22849052e+00 5.07345065e+00 | 2.93550352e-01 1.22849052e+00 5.07345065e+00 12 2.36385995e-01 -1.19823072e+00 -4.73933749e+00 | 2.36385995e-01 -1.19823072e+00 -4.73933749e+00 13 -1.20750917e+00 2.30264260e+00 -5.17321508e+00 | -1.20750917e+00 2.30264260e+00 -5.17321508e+00 14 6.77572822e-01 -2.33290240e+00 4.83910191e+00 | 6.77572822e-01 -2.33290240e+00 4.83910191e+00 15 2.93550352e-01 1.22849052e+00 5.07345065e+00 | 2.93550352e-01 1.22849052e+00 5.07345065e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-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)) = -36.7066277962 2^p V(r_1,...,r_N) = -36.7066277962 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 -3.03748128e+00 -4.07386821e+00 -4.66430861e+00 | -3.03748128e+00 -4.07386821e+00 -4.66430861e+00 1 4.24409387e+00 3.51139122e+00 -2.86360399e-01 | 4.24409387e+00 3.51139122e+00 -2.86360399e-01 2 3.64475538e+00 -3.70075401e+00 3.59804978e+00 | 3.64475538e+00 -3.70075401e+00 3.59804978e+00 3 -4.85136798e+00 4.26323101e+00 1.35261923e+00 | -4.85136798e+00 4.26323101e+00 1.35261923e+00 4 -3.03748128e+00 -4.07386821e+00 -4.66430861e+00 | -3.03748128e+00 -4.07386821e+00 -4.66430861e+00 5 4.24409387e+00 3.51139122e+00 -2.86360399e-01 | 4.24409387e+00 3.51139122e+00 -2.86360399e-01 6 3.64475538e+00 -3.70075401e+00 3.59804978e+00 | 3.64475538e+00 -3.70075401e+00 3.59804978e+00 7 -4.85136798e+00 4.26323101e+00 1.35261923e+00 | -4.85136798e+00 4.26323101e+00 1.35261923e+00 8 -3.03748128e+00 -4.07386821e+00 -4.66430861e+00 | -3.03748128e+00 -4.07386821e+00 -4.66430861e+00 9 4.24409387e+00 3.51139122e+00 -2.86360399e-01 | 4.24409387e+00 3.51139122e+00 -2.86360399e-01 10 3.64475538e+00 -3.70075401e+00 3.59804978e+00 | 3.64475538e+00 -3.70075401e+00 3.59804978e+00 11 -4.85136798e+00 4.26323101e+00 1.35261923e+00 | -4.85136798e+00 4.26323101e+00 1.35261923e+00 12 -3.03748128e+00 -4.07386821e+00 -4.66430861e+00 | -3.03748128e+00 -4.07386821e+00 -4.66430861e+00 13 4.24409387e+00 3.51139122e+00 -2.86360399e-01 | 4.24409387e+00 3.51139122e+00 -2.86360399e-01 14 3.64475538e+00 -3.70075401e+00 3.59804978e+00 | 3.64475538e+00 -3.70075401e+00 3.59804978e+00 15 -4.85136798e+00 4.26323101e+00 1.35261923e+00 | -4.85136798e+00 4.26323101e+00 1.35261923e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-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)) = -13.8958388342 2^p V(r_1,...,r_N) = -13.8958388342 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 -3.60419849e+00 -3.89271567e+00 -3.89741245e+00 | -3.60419849e+00 -3.89271567e+00 -3.89741245e+00 1 3.24522997e+00 4.96697809e+00 -4.98333344e+00 | 3.24522997e+00 4.96697809e+00 -4.98333344e+00 2 2.13919324e+00 -4.22094054e+00 4.69773818e+00 | 2.13919324e+00 -4.22094054e+00 4.69773818e+00 3 -1.78022471e+00 3.14667812e+00 4.18300771e+00 | -1.78022471e+00 3.14667812e+00 4.18300771e+00 4 -3.60419849e+00 -3.89271567e+00 -3.89741245e+00 | -3.60419849e+00 -3.89271567e+00 -3.89741245e+00 5 3.24522997e+00 4.96697809e+00 -4.98333344e+00 | 3.24522997e+00 4.96697809e+00 -4.98333344e+00 6 2.13919324e+00 -4.22094054e+00 4.69773818e+00 | 2.13919324e+00 -4.22094054e+00 4.69773818e+00 7 -1.78022471e+00 3.14667812e+00 4.18300771e+00 | -1.78022471e+00 3.14667812e+00 4.18300771e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-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)) = -27.1094524393 2^p V(r_1,...,r_N) = -27.1094524393 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 -6.83520288e+00 -2.05097494e+00 -3.61527405e+00 | -6.83520288e+00 -2.05097494e+00 -3.61527405e+00 1 6.17831592e+00 6.94728817e-01 -7.90730621e-01 | 6.17831592e+00 6.94728817e-01 -7.90730621e-01 2 7.08132310e+00 -1.84961595e+00 9.41477391e-01 | 7.08132310e+00 -1.84961595e+00 9.41477391e-01 3 -6.42443614e+00 3.20586207e+00 3.46452728e+00 | -6.42443614e+00 3.20586207e+00 3.46452728e+00 4 -6.83520288e+00 -2.05097494e+00 -3.61527405e+00 | -6.83520288e+00 -2.05097494e+00 -3.61527405e+00 5 6.17831592e+00 6.94728817e-01 -7.90730621e-01 | 6.17831592e+00 6.94728817e-01 -7.90730621e-01 6 7.08132310e+00 -1.84961595e+00 9.41477391e-01 | 7.08132310e+00 -1.84961595e+00 9.41477391e-01 7 -6.42443614e+00 3.20586207e+00 3.46452728e+00 | -6.42443614e+00 3.20586207e+00 3.46452728e+00 8 -6.83520288e+00 -2.05097494e+00 -3.61527405e+00 | -6.83520288e+00 -2.05097494e+00 -3.61527405e+00 9 6.17831592e+00 6.94728817e-01 -7.90730621e-01 | 6.17831592e+00 6.94728817e-01 -7.90730621e-01 10 7.08132310e+00 -1.84961595e+00 9.41477391e-01 | 7.08132310e+00 -1.84961595e+00 9.41477391e-01 11 -6.42443614e+00 3.20586207e+00 3.46452728e+00 | -6.42443614e+00 3.20586207e+00 3.46452728e+00 12 -6.83520288e+00 -2.05097494e+00 -3.61527405e+00 | -6.83520288e+00 -2.05097494e+00 -3.61527405e+00 13 6.17831592e+00 6.94728817e-01 -7.90730621e-01 | 6.17831592e+00 6.94728817e-01 -7.90730621e-01 14 7.08132310e+00 -1.84961595e+00 9.41477391e-01 | 7.08132310e+00 -1.84961595e+00 9.41477391e-01 15 -6.42443614e+00 3.20586207e+00 3.46452728e+00 | -6.42443614e+00 3.20586207e+00 3.46452728e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.56457989756 2^p V(r_1,...,r_N) = -9.56457989756 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 -4.40701393e+00 -1.14232230e+00 -4.13486759e+00 | -4.40701393e+00 -1.14232230e+00 -4.13486759e+00 1 6.27100727e+00 1.80169269e+00 -4.53196731e+00 | 6.27100727e+00 1.80169269e+00 -4.53196731e+00 2 4.60629319e+00 -1.87907969e+00 4.75277439e+00 | 4.60629319e+00 -1.87907969e+00 4.75277439e+00 3 -6.47028653e+00 1.21970930e+00 3.91406051e+00 | -6.47028653e+00 1.21970930e+00 3.91406051e+00 4 -4.40701393e+00 -1.14232230e+00 -4.13486759e+00 | -4.40701393e+00 -1.14232230e+00 -4.13486759e+00 5 6.27100727e+00 1.80169269e+00 -4.53196731e+00 | 6.27100727e+00 1.80169269e+00 -4.53196731e+00 6 4.60629319e+00 -1.87907969e+00 4.75277439e+00 | 4.60629319e+00 -1.87907969e+00 4.75277439e+00 7 -6.47028653e+00 1.21970930e+00 3.91406051e+00 | -6.47028653e+00 1.21970930e+00 3.91406051e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-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)) = -21.48559282 2^p V(r_1,...,r_N) = -21.48559282 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 -2.49324248e+00 -2.54105890e+00 -9.69405653e-01 | -2.49324248e+00 -2.54105890e+00 -9.69405653e-01 1 7.55454536e-01 3.09292219e+00 -7.78963095e-01 | 7.55454536e-01 3.09292219e+00 -7.78963095e-01 2 2.63655800e+00 -2.27309971e+00 1.56493733e+00 | 2.63655800e+00 -2.27309971e+00 1.56493733e+00 3 -8.98770049e-01 1.72123641e+00 1.83431420e-01 | -8.98770049e-01 1.72123641e+00 1.83431420e-01 4 -2.49324248e+00 -2.54105890e+00 -9.69405653e-01 | -2.49324248e+00 -2.54105890e+00 -9.69405653e-01 5 7.55454536e-01 3.09292219e+00 -7.78963095e-01 | 7.55454536e-01 3.09292219e+00 -7.78963095e-01 6 2.63655800e+00 -2.27309971e+00 1.56493733e+00 | 2.63655800e+00 -2.27309971e+00 1.56493733e+00 7 -8.98770049e-01 1.72123641e+00 1.83431420e-01 | -8.98770049e-01 1.72123641e+00 1.83431420e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TTT (Configuration in file "config-AlNi-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)) = 61429.868704 2^p V(r_1,...,r_N) = 61429.868704 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 -9.80645355e+03 -2.35075004e+03 -3.18061922e+03 | -9.80645355e+03 -2.35075004e+03 -3.18061922e+03 1 9.84000954e+03 5.31357879e+03 -6.79820607e+03 | 9.84000954e+03 5.31357879e+03 -6.79820607e+03 2 9.53721230e+03 -8.41802092e+03 2.92053584e+03 | 9.53721230e+03 -8.41802092e+03 2.92053584e+03 3 -9.57076829e+03 5.45519217e+03 7.05828945e+03 | -9.57076829e+03 5.45519217e+03 7.05828945e+03 4 -9.80645355e+03 -2.35075004e+03 -3.18061922e+03 | -9.80645355e+03 -2.35075004e+03 -3.18061922e+03 5 9.84000954e+03 5.31357879e+03 -6.79820607e+03 | 9.84000954e+03 5.31357879e+03 -6.79820607e+03 6 9.53721230e+03 -8.41802092e+03 2.92053584e+03 | 9.53721230e+03 -8.41802092e+03 2.92053584e+03 7 -9.57076829e+03 5.45519217e+03 7.05828945e+03 | -9.57076829e+03 5.45519217e+03 7.05828945e+03 8 -9.80645355e+03 -2.35075004e+03 -3.18061922e+03 | -9.80645355e+03 -2.35075004e+03 -3.18061922e+03 9 9.84000954e+03 5.31357879e+03 -6.79820607e+03 | 9.84000954e+03 5.31357879e+03 -6.79820607e+03 10 9.53721230e+03 -8.41802092e+03 2.92053584e+03 | 9.53721230e+03 -8.41802092e+03 2.92053584e+03 11 -9.57076829e+03 5.45519217e+03 7.05828945e+03 | -9.57076829e+03 5.45519217e+03 7.05828945e+03 12 -9.80645355e+03 -2.35075004e+03 -3.18061922e+03 | -9.80645355e+03 -2.35075004e+03 -3.18061922e+03 13 9.84000954e+03 5.31357879e+03 -6.79820607e+03 | 9.84000954e+03 5.31357879e+03 -6.79820607e+03 14 9.53721230e+03 -8.41802092e+03 2.92053584e+03 | 9.53721230e+03 -8.41802092e+03 2.92053584e+03 15 -9.57076829e+03 5.45519217e+03 7.05828945e+03 | -9.57076829e+03 5.45519217e+03 7.05828945e+03 16 -9.80645355e+03 -2.35075004e+03 -3.18061922e+03 | -9.80645355e+03 -2.35075004e+03 -3.18061922e+03 17 9.84000954e+03 5.31357879e+03 -6.79820607e+03 | 9.84000954e+03 5.31357879e+03 -6.79820607e+03 18 9.53721230e+03 -8.41802092e+03 2.92053584e+03 | 9.53721230e+03 -8.41802092e+03 2.92053584e+03 19 -9.57076829e+03 5.45519217e+03 7.05828945e+03 | -9.57076829e+03 5.45519217e+03 7.05828945e+03 20 -9.80645355e+03 -2.35075004e+03 -3.18061922e+03 | -9.80645355e+03 -2.35075004e+03 -3.18061922e+03 21 9.84000954e+03 5.31357879e+03 -6.79820607e+03 | 9.84000954e+03 5.31357879e+03 -6.79820607e+03 22 9.53721230e+03 -8.41802092e+03 2.92053584e+03 | 9.53721230e+03 -8.41802092e+03 2.92053584e+03 23 -9.57076829e+03 5.45519217e+03 7.05828945e+03 | -9.57076829e+03 5.45519217e+03 7.05828945e+03 24 -9.80645355e+03 -2.35075004e+03 -3.18061922e+03 | -9.80645355e+03 -2.35075004e+03 -3.18061922e+03 25 9.84000954e+03 5.31357879e+03 -6.79820607e+03 | 9.84000954e+03 5.31357879e+03 -6.79820607e+03 26 9.53721230e+03 -8.41802092e+03 2.92053584e+03 | 9.53721230e+03 -8.41802092e+03 2.92053584e+03 27 -9.57076829e+03 5.45519217e+03 7.05828945e+03 | -9.57076829e+03 5.45519217e+03 7.05828945e+03 28 -9.80645355e+03 -2.35075004e+03 -3.18061922e+03 | -9.80645355e+03 -2.35075004e+03 -3.18061922e+03 29 9.84000954e+03 5.31357879e+03 -6.79820607e+03 | 9.84000954e+03 5.31357879e+03 -6.79820607e+03 30 9.53721230e+03 -8.41802092e+03 2.92053584e+03 | 9.53721230e+03 -8.41802092e+03 2.92053584e+03 31 -9.57076829e+03 5.45519217e+03 7.05828945e+03 | -9.57076829e+03 5.45519217e+03 7.05828945e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TTF (Configuration in file "config-AlNi-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)) = -28.5451983684 2^p V(r_1,...,r_N) = -28.5451983684 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 2.18905526e+00 -2.75295996e+00 -4.17982598e+00 | 2.18905526e+00 -2.75295996e+00 -4.17982598e+00 1 -3.67610634e+00 1.28239077e+00 -5.09556677e+00 | -3.67610634e+00 1.28239077e+00 -5.09556677e+00 2 -1.67687904e+00 1.41157128e+00 4.04866851e+00 | -1.67687904e+00 1.41157128e+00 4.04866851e+00 3 3.16393012e+00 5.89979052e-02 5.22672424e+00 | 3.16393012e+00 5.89979052e-02 5.22672424e+00 4 2.18905526e+00 -2.75295996e+00 -4.17982598e+00 | 2.18905526e+00 -2.75295996e+00 -4.17982598e+00 5 -3.67610634e+00 1.28239077e+00 -5.09556677e+00 | -3.67610634e+00 1.28239077e+00 -5.09556677e+00 6 -1.67687904e+00 1.41157128e+00 4.04866851e+00 | -1.67687904e+00 1.41157128e+00 4.04866851e+00 7 3.16393012e+00 5.89979052e-02 5.22672424e+00 | 3.16393012e+00 5.89979052e-02 5.22672424e+00 8 2.18905526e+00 -2.75295996e+00 -4.17982598e+00 | 2.18905526e+00 -2.75295996e+00 -4.17982598e+00 9 -3.67610634e+00 1.28239077e+00 -5.09556677e+00 | -3.67610634e+00 1.28239077e+00 -5.09556677e+00 10 -1.67687904e+00 1.41157128e+00 4.04866851e+00 | -1.67687904e+00 1.41157128e+00 4.04866851e+00 11 3.16393012e+00 5.89979052e-02 5.22672424e+00 | 3.16393012e+00 5.89979052e-02 5.22672424e+00 12 2.18905526e+00 -2.75295996e+00 -4.17982598e+00 | 2.18905526e+00 -2.75295996e+00 -4.17982598e+00 13 -3.67610634e+00 1.28239077e+00 -5.09556677e+00 | -3.67610634e+00 1.28239077e+00 -5.09556677e+00 14 -1.67687904e+00 1.41157128e+00 4.04866851e+00 | -1.67687904e+00 1.41157128e+00 4.04866851e+00 15 3.16393012e+00 5.89979052e-02 5.22672424e+00 | 3.16393012e+00 5.89979052e-02 5.22672424e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TFT (Configuration in file "config-AlNi-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)) = -27.1634578617 2^p V(r_1,...,r_N) = -27.1634578617 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 -1.80869719e+00 -4.88799893e+00 -1.09828489e+00 | -1.80869719e+00 -4.88799893e+00 -1.09828489e+00 1 4.16944647e+00 6.55971393e+00 -2.87398555e+00 | 4.16944647e+00 6.55971393e+00 -2.87398555e+00 2 1.61103678e+00 -5.65031211e+00 2.28359999e+00 | 1.61103678e+00 -5.65031211e+00 2.28359999e+00 3 -3.97178605e+00 3.97859711e+00 1.68867044e+00 | -3.97178605e+00 3.97859711e+00 1.68867044e+00 4 -1.80869719e+00 -4.88799893e+00 -1.09828489e+00 | -1.80869719e+00 -4.88799893e+00 -1.09828489e+00 5 4.16944647e+00 6.55971393e+00 -2.87398555e+00 | 4.16944647e+00 6.55971393e+00 -2.87398555e+00 6 1.61103678e+00 -5.65031211e+00 2.28359999e+00 | 1.61103678e+00 -5.65031211e+00 2.28359999e+00 7 -3.97178605e+00 3.97859711e+00 1.68867044e+00 | -3.97178605e+00 3.97859711e+00 1.68867044e+00 8 -1.80869719e+00 -4.88799893e+00 -1.09828489e+00 | -1.80869719e+00 -4.88799893e+00 -1.09828489e+00 9 4.16944647e+00 6.55971393e+00 -2.87398555e+00 | 4.16944647e+00 6.55971393e+00 -2.87398555e+00 10 1.61103678e+00 -5.65031211e+00 2.28359999e+00 | 1.61103678e+00 -5.65031211e+00 2.28359999e+00 11 -3.97178605e+00 3.97859711e+00 1.68867044e+00 | -3.97178605e+00 3.97859711e+00 1.68867044e+00 12 -1.80869719e+00 -4.88799893e+00 -1.09828489e+00 | -1.80869719e+00 -4.88799893e+00 -1.09828489e+00 13 4.16944647e+00 6.55971393e+00 -2.87398555e+00 | 4.16944647e+00 6.55971393e+00 -2.87398555e+00 14 1.61103678e+00 -5.65031211e+00 2.28359999e+00 | 1.61103678e+00 -5.65031211e+00 2.28359999e+00 15 -3.97178605e+00 3.97859711e+00 1.68867044e+00 | -3.97178605e+00 3.97859711e+00 1.68867044e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TFF (Configuration in file "config-AlNi-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)) = -13.1405544752 2^p V(r_1,...,r_N) = -13.1405544752 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 -6.37532983e+00 -8.70041092e+00 -4.03642991e+00 | -6.37532983e+00 -8.70041092e+00 -4.03642991e+00 1 5.95940458e+00 8.96134957e+00 -3.98884693e+00 | 5.95940458e+00 8.96134957e+00 -3.98884693e+00 2 1.67944552e+00 -3.46988730e+00 3.38208276e+00 | 1.67944552e+00 -3.46988730e+00 3.38208276e+00 3 -1.26352027e+00 3.20894864e+00 4.64319409e+00 | -1.26352027e+00 3.20894864e+00 4.64319409e+00 4 -6.37532983e+00 -8.70041092e+00 -4.03642991e+00 | -6.37532983e+00 -8.70041092e+00 -4.03642991e+00 5 5.95940458e+00 8.96134957e+00 -3.98884693e+00 | 5.95940458e+00 8.96134957e+00 -3.98884693e+00 6 1.67944552e+00 -3.46988730e+00 3.38208276e+00 | 1.67944552e+00 -3.46988730e+00 3.38208276e+00 7 -1.26352027e+00 3.20894864e+00 4.64319409e+00 | -1.26352027e+00 3.20894864e+00 4.64319409e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = FTT (Configuration in file "config-AlNi-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)) = -28.0263135194 2^p V(r_1,...,r_N) = -28.0263135194 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 -4.58671256e+00 -9.84805190e+00 1.00543440e+01 | -4.58671256e+00 -9.84805190e+00 1.00543440e+01 1 6.63718992e+00 -6.08014293e+00 -3.35959260e+00 | 6.63718992e+00 -6.08014293e+00 -3.35959260e+00 2 3.47368292e+00 7.29286253e+00 3.30609010e+00 | 3.47368292e+00 7.29286253e+00 3.30609010e+00 3 -5.52416027e+00 8.63533230e+00 -1.00008415e+01 | -5.52416027e+00 8.63533230e+00 -1.00008415e+01 4 -4.58671256e+00 -9.84805190e+00 1.00543440e+01 | -4.58671256e+00 -9.84805190e+00 1.00543440e+01 5 6.63718992e+00 -6.08014293e+00 -3.35959260e+00 | 6.63718992e+00 -6.08014293e+00 -3.35959260e+00 6 3.47368292e+00 7.29286253e+00 3.30609010e+00 | 3.47368292e+00 7.29286253e+00 3.30609010e+00 7 -5.52416027e+00 8.63533230e+00 -1.00008415e+01 | -5.52416027e+00 8.63533230e+00 -1.00008415e+01 8 -4.58671256e+00 -9.84805190e+00 1.00543440e+01 | -4.58671256e+00 -9.84805190e+00 1.00543440e+01 9 6.63718992e+00 -6.08014293e+00 -3.35959260e+00 | 6.63718992e+00 -6.08014293e+00 -3.35959260e+00 10 3.47368292e+00 7.29286253e+00 3.30609010e+00 | 3.47368292e+00 7.29286253e+00 3.30609010e+00 11 -5.52416027e+00 8.63533230e+00 -1.00008415e+01 | -5.52416027e+00 8.63533230e+00 -1.00008415e+01 12 -4.58671256e+00 -9.84805190e+00 1.00543440e+01 | -4.58671256e+00 -9.84805190e+00 1.00543440e+01 13 6.63718992e+00 -6.08014293e+00 -3.35959260e+00 | 6.63718992e+00 -6.08014293e+00 -3.35959260e+00 14 3.47368292e+00 7.29286253e+00 3.30609010e+00 | 3.47368292e+00 7.29286253e+00 3.30609010e+00 15 -5.52416027e+00 8.63533230e+00 -1.00008415e+01 | -5.52416027e+00 8.63533230e+00 -1.00008415e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = FTF (Configuration in file "config-AlNi-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)) = -5.15146534979 2^p V(r_1,...,r_N) = -5.15146534979 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 -3.26399088e+00 5.12526571e-01 -5.49351716e+00 | -3.26399088e+00 5.12526571e-01 -5.49351716e+00 1 1.22449137e+01 2.92155660e+01 -3.17347268e+01 | 1.22449137e+01 2.92155660e+01 -3.17347268e+01 2 -2.12063986e+00 -3.10595209e+01 3.30115708e+01 | -2.12063986e+00 -3.10595209e+01 3.30115708e+01 3 -6.86028300e+00 1.33142835e+00 4.21667317e+00 | -6.86028300e+00 1.33142835e+00 4.21667317e+00 4 -3.26399088e+00 5.12526571e-01 -5.49351716e+00 | -3.26399088e+00 5.12526571e-01 -5.49351716e+00 5 1.22449137e+01 2.92155660e+01 -3.17347268e+01 | 1.22449137e+01 2.92155660e+01 -3.17347268e+01 6 -2.12063986e+00 -3.10595209e+01 3.30115708e+01 | -2.12063986e+00 -3.10595209e+01 3.30115708e+01 7 -6.86028300e+00 1.33142835e+00 4.21667317e+00 | -6.86028300e+00 1.33142835e+00 4.21667317e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = FFT (Configuration in file "config-AlNi-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)) = -16.3029915162 2^p V(r_1,...,r_N) = -16.3029915162 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 -3.41393226e+00 -4.48125951e+00 -7.41882761e-01 | -3.41393226e+00 -4.48125951e+00 -7.41882761e-01 1 3.49743094e+00 6.69496230e+00 2.90929039e+00 | 3.49743094e+00 6.69496230e+00 2.90929039e+00 2 3.27211988e+00 -7.12742489e+00 -3.82570740e+00 | 3.27211988e+00 -7.12742489e+00 -3.82570740e+00 3 -3.35561855e+00 4.91372210e+00 1.65829978e+00 | -3.35561855e+00 4.91372210e+00 1.65829978e+00 4 -3.41393226e+00 -4.48125951e+00 -7.41882761e-01 | -3.41393226e+00 -4.48125951e+00 -7.41882761e-01 5 3.49743094e+00 6.69496230e+00 2.90929039e+00 | 3.49743094e+00 6.69496230e+00 2.90929039e+00 6 3.27211988e+00 -7.12742489e+00 -3.82570740e+00 | 3.27211988e+00 -7.12742489e+00 -3.82570740e+00 7 -3.35561855e+00 4.91372210e+00 1.65829978e+00 | -3.35561855e+00 4.91372210e+00 1.65829978e+00 ------------------------------------------------------------------------------------------------------------------------ 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.