!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_Albe_Nordlund_Averback_PtC__MO_500121566391_001 Supported species : C Pt random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-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)) = 631.314260064 2^p V(r_1,...,r_N) = 631.314260064 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 -5.72346599e+01 -1.85834719e+02 -1.83276034e+02 | -5.72346599e+01 -1.85834719e+02 -1.83276034e+02 1 5.41898798e+01 2.59244778e+01 -4.37701386e+01 | 5.41898798e+01 2.59244778e+01 -4.37701386e+01 2 6.95608774e+01 -6.87386916e+01 8.92039153e+01 | 6.95608774e+01 -6.87386916e+01 8.92039153e+01 3 -6.65160972e+01 2.28648932e+02 1.37842257e+02 | -6.65160972e+01 2.28648932e+02 1.37842257e+02 4 -5.72346599e+01 -1.85834719e+02 -1.83276034e+02 | -5.72346599e+01 -1.85834719e+02 -1.83276034e+02 5 5.41898798e+01 2.59244778e+01 -4.37701386e+01 | 5.41898798e+01 2.59244778e+01 -4.37701386e+01 6 6.95608774e+01 -6.87386916e+01 8.92039153e+01 | 6.95608774e+01 -6.87386916e+01 8.92039153e+01 7 -6.65160972e+01 2.28648932e+02 1.37842257e+02 | -6.65160972e+01 2.28648932e+02 1.37842257e+02 8 -5.72346599e+01 -1.85834719e+02 -1.83276034e+02 | -5.72346599e+01 -1.85834719e+02 -1.83276034e+02 9 5.41898798e+01 2.59244778e+01 -4.37701386e+01 | 5.41898798e+01 2.59244778e+01 -4.37701386e+01 10 6.95608774e+01 -6.87386916e+01 8.92039153e+01 | 6.95608774e+01 -6.87386916e+01 8.92039153e+01 11 -6.65160972e+01 2.28648932e+02 1.37842257e+02 | -6.65160972e+01 2.28648932e+02 1.37842257e+02 12 -5.72346599e+01 -1.85834719e+02 -1.83276034e+02 | -5.72346599e+01 -1.85834719e+02 -1.83276034e+02 13 5.41898798e+01 2.59244778e+01 -4.37701386e+01 | 5.41898798e+01 2.59244778e+01 -4.37701386e+01 14 6.95608774e+01 -6.87386916e+01 8.92039153e+01 | 6.95608774e+01 -6.87386916e+01 8.92039153e+01 15 -6.65160972e+01 2.28648932e+02 1.37842257e+02 | -6.65160972e+01 2.28648932e+02 1.37842257e+02 16 -5.72346599e+01 -1.85834719e+02 -1.83276034e+02 | -5.72346599e+01 -1.85834719e+02 -1.83276034e+02 17 5.41898798e+01 2.59244778e+01 -4.37701386e+01 | 5.41898798e+01 2.59244778e+01 -4.37701386e+01 18 6.95608774e+01 -6.87386916e+01 8.92039153e+01 | 6.95608774e+01 -6.87386916e+01 8.92039153e+01 19 -6.65160972e+01 2.28648932e+02 1.37842257e+02 | -6.65160972e+01 2.28648932e+02 1.37842257e+02 20 -5.72346599e+01 -1.85834719e+02 -1.83276034e+02 | -5.72346599e+01 -1.85834719e+02 -1.83276034e+02 21 5.41898798e+01 2.59244778e+01 -4.37701386e+01 | 5.41898798e+01 2.59244778e+01 -4.37701386e+01 22 6.95608774e+01 -6.87386916e+01 8.92039153e+01 | 6.95608774e+01 -6.87386916e+01 8.92039153e+01 23 -6.65160972e+01 2.28648932e+02 1.37842257e+02 | -6.65160972e+01 2.28648932e+02 1.37842257e+02 24 -5.72346599e+01 -1.85834719e+02 -1.83276034e+02 | -5.72346599e+01 -1.85834719e+02 -1.83276034e+02 25 5.41898798e+01 2.59244778e+01 -4.37701386e+01 | 5.41898798e+01 2.59244778e+01 -4.37701386e+01 26 6.95608774e+01 -6.87386916e+01 8.92039153e+01 | 6.95608774e+01 -6.87386916e+01 8.92039153e+01 27 -6.65160972e+01 2.28648932e+02 1.37842257e+02 | -6.65160972e+01 2.28648932e+02 1.37842257e+02 28 -5.72346599e+01 -1.85834719e+02 -1.83276034e+02 | -5.72346599e+01 -1.85834719e+02 -1.83276034e+02 29 5.41898798e+01 2.59244778e+01 -4.37701386e+01 | 5.41898798e+01 2.59244778e+01 -4.37701386e+01 30 6.95608774e+01 -6.87386916e+01 8.92039153e+01 | 6.95608774e+01 -6.87386916e+01 8.92039153e+01 31 -6.65160972e+01 2.28648932e+02 1.37842257e+02 | -6.65160972e+01 2.28648932e+02 1.37842257e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-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)) = 410.220509246 2^p V(r_1,...,r_N) = 410.220509246 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 -1.35510669e+02 -9.53203073e+01 -7.67080830e+01 | -1.35510669e+02 -9.53203073e+01 -7.67080830e+01 1 9.32035403e+01 3.07484572e+01 -1.11186474e+02 | 9.32035403e+01 3.07484572e+01 -1.11186474e+02 2 1.53873591e+02 -2.02015792e+02 1.42839053e+02 | 1.53873591e+02 -2.02015792e+02 1.42839053e+02 3 -1.11566463e+02 2.66587642e+02 4.50555032e+01 | -1.11566463e+02 2.66587642e+02 4.50555032e+01 4 -1.35510669e+02 -9.53203073e+01 -7.67080830e+01 | -1.35510669e+02 -9.53203073e+01 -7.67080830e+01 5 9.32035403e+01 3.07484572e+01 -1.11186474e+02 | 9.32035403e+01 3.07484572e+01 -1.11186474e+02 6 1.53873591e+02 -2.02015792e+02 1.42839053e+02 | 1.53873591e+02 -2.02015792e+02 1.42839053e+02 7 -1.11566463e+02 2.66587642e+02 4.50555032e+01 | -1.11566463e+02 2.66587642e+02 4.50555032e+01 8 -1.35510669e+02 -9.53203073e+01 -7.67080830e+01 | -1.35510669e+02 -9.53203073e+01 -7.67080830e+01 9 9.32035403e+01 3.07484572e+01 -1.11186474e+02 | 9.32035403e+01 3.07484572e+01 -1.11186474e+02 10 1.53873591e+02 -2.02015792e+02 1.42839053e+02 | 1.53873591e+02 -2.02015792e+02 1.42839053e+02 11 -1.11566463e+02 2.66587642e+02 4.50555032e+01 | -1.11566463e+02 2.66587642e+02 4.50555032e+01 12 -1.35510669e+02 -9.53203073e+01 -7.67080830e+01 | -1.35510669e+02 -9.53203073e+01 -7.67080830e+01 13 9.32035403e+01 3.07484572e+01 -1.11186474e+02 | 9.32035403e+01 3.07484572e+01 -1.11186474e+02 14 1.53873591e+02 -2.02015792e+02 1.42839053e+02 | 1.53873591e+02 -2.02015792e+02 1.42839053e+02 15 -1.11566463e+02 2.66587642e+02 4.50555032e+01 | -1.11566463e+02 2.66587642e+02 4.50555032e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-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)) = 611.514012997 2^p V(r_1,...,r_N) = 611.514012997 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 -1.03259165e+02 -1.64245085e+02 -2.96232239e+02 | -1.03259165e+02 -1.64245085e+02 -2.96232239e+02 1 2.20280359e+02 2.13185829e+02 -6.09784348e+01 | 2.20280359e+02 2.13185829e+02 -6.09784348e+01 2 1.06977796e+02 -1.98242089e+02 1.89216673e+02 | 1.06977796e+02 -1.98242089e+02 1.89216673e+02 3 -2.23998989e+02 1.49301345e+02 1.67994001e+02 | -2.23998989e+02 1.49301345e+02 1.67994001e+02 4 -1.03259165e+02 -1.64245085e+02 -2.96232239e+02 | -1.03259165e+02 -1.64245085e+02 -2.96232239e+02 5 2.20280359e+02 2.13185829e+02 -6.09784348e+01 | 2.20280359e+02 2.13185829e+02 -6.09784348e+01 6 1.06977796e+02 -1.98242089e+02 1.89216673e+02 | 1.06977796e+02 -1.98242089e+02 1.89216673e+02 7 -2.23998989e+02 1.49301345e+02 1.67994001e+02 | -2.23998989e+02 1.49301345e+02 1.67994001e+02 8 -1.03259165e+02 -1.64245085e+02 -2.96232239e+02 | -1.03259165e+02 -1.64245085e+02 -2.96232239e+02 9 2.20280359e+02 2.13185829e+02 -6.09784348e+01 | 2.20280359e+02 2.13185829e+02 -6.09784348e+01 10 1.06977796e+02 -1.98242089e+02 1.89216673e+02 | 1.06977796e+02 -1.98242089e+02 1.89216673e+02 11 -2.23998989e+02 1.49301345e+02 1.67994001e+02 | -2.23998989e+02 1.49301345e+02 1.67994001e+02 12 -1.03259165e+02 -1.64245085e+02 -2.96232239e+02 | -1.03259165e+02 -1.64245085e+02 -2.96232239e+02 13 2.20280359e+02 2.13185829e+02 -6.09784348e+01 | 2.20280359e+02 2.13185829e+02 -6.09784348e+01 14 1.06977796e+02 -1.98242089e+02 1.89216673e+02 | 1.06977796e+02 -1.98242089e+02 1.89216673e+02 15 -2.23998989e+02 1.49301345e+02 1.67994001e+02 | -2.23998989e+02 1.49301345e+02 1.67994001e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-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)) = 714.425553975 2^p V(r_1,...,r_N) = 714.425553975 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 -3.49425338e+02 -1.92782640e+02 -7.07820334e+02 | -3.49425338e+02 -1.92782640e+02 -7.07820334e+02 1 2.23374411e+02 2.23702689e+02 -1.48921787e+02 | 2.23374411e+02 2.23702689e+02 -1.48921787e+02 2 5.46654998e+02 -3.20820380e+02 5.96525510e+02 | 5.46654998e+02 -3.20820380e+02 5.96525510e+02 3 -4.20604071e+02 2.89900331e+02 2.60216611e+02 | -4.20604071e+02 2.89900331e+02 2.60216611e+02 4 -3.49425338e+02 -1.92782640e+02 -7.07820334e+02 | -3.49425338e+02 -1.92782640e+02 -7.07820334e+02 5 2.23374411e+02 2.23702689e+02 -1.48921787e+02 | 2.23374411e+02 2.23702689e+02 -1.48921787e+02 6 5.46654998e+02 -3.20820380e+02 5.96525510e+02 | 5.46654998e+02 -3.20820380e+02 5.96525510e+02 7 -4.20604071e+02 2.89900331e+02 2.60216611e+02 | -4.20604071e+02 2.89900331e+02 2.60216611e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-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)) = 639.800574185 2^p V(r_1,...,r_N) = 639.800574185 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 -2.49385787e+02 -1.22802941e+02 -2.12087589e+02 | -2.49385787e+02 -1.22802941e+02 -2.12087589e+02 1 1.65971826e+02 1.98999414e+02 -1.71997428e+02 | 1.65971826e+02 1.98999414e+02 -1.71997428e+02 2 2.11138648e+02 -2.44093082e+02 1.68596689e+02 | 2.11138648e+02 -2.44093082e+02 1.68596689e+02 3 -1.27724686e+02 1.67896608e+02 2.15488328e+02 | -1.27724686e+02 1.67896608e+02 2.15488328e+02 4 -2.49385787e+02 -1.22802941e+02 -2.12087589e+02 | -2.49385787e+02 -1.22802941e+02 -2.12087589e+02 5 1.65971826e+02 1.98999414e+02 -1.71997428e+02 | 1.65971826e+02 1.98999414e+02 -1.71997428e+02 6 2.11138648e+02 -2.44093082e+02 1.68596689e+02 | 2.11138648e+02 -2.44093082e+02 1.68596689e+02 7 -1.27724686e+02 1.67896608e+02 2.15488328e+02 | -1.27724686e+02 1.67896608e+02 2.15488328e+02 8 -2.49385787e+02 -1.22802941e+02 -2.12087589e+02 | -2.49385787e+02 -1.22802941e+02 -2.12087589e+02 9 1.65971826e+02 1.98999414e+02 -1.71997428e+02 | 1.65971826e+02 1.98999414e+02 -1.71997428e+02 10 2.11138648e+02 -2.44093082e+02 1.68596689e+02 | 2.11138648e+02 -2.44093082e+02 1.68596689e+02 11 -1.27724686e+02 1.67896608e+02 2.15488328e+02 | -1.27724686e+02 1.67896608e+02 2.15488328e+02 12 -2.49385787e+02 -1.22802941e+02 -2.12087589e+02 | -2.49385787e+02 -1.22802941e+02 -2.12087589e+02 13 1.65971826e+02 1.98999414e+02 -1.71997428e+02 | 1.65971826e+02 1.98999414e+02 -1.71997428e+02 14 2.11138648e+02 -2.44093082e+02 1.68596689e+02 | 2.11138648e+02 -2.44093082e+02 1.68596689e+02 15 -1.27724686e+02 1.67896608e+02 2.15488328e+02 | -1.27724686e+02 1.67896608e+02 2.15488328e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-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)) = 125.275572942 2^p V(r_1,...,r_N) = 125.275572942 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 -1.22559632e+02 -1.26136367e+02 -3.49184298e+01 | -1.22559632e+02 -1.26136367e+02 -3.49184298e+01 1 1.08545542e+02 6.71999670e+01 -1.42659130e+02 | 1.08545542e+02 6.71999670e+01 -1.42659130e+02 2 8.87440823e+01 2.16904467e+01 1.33404076e+02 | 8.87440823e+01 2.16904467e+01 1.33404076e+02 3 -7.47299918e+01 3.72459531e+01 4.41734844e+01 | -7.47299918e+01 3.72459531e+01 4.41734844e+01 4 -1.22559632e+02 -1.26136367e+02 -3.49184298e+01 | -1.22559632e+02 -1.26136367e+02 -3.49184298e+01 5 1.08545542e+02 6.71999670e+01 -1.42659130e+02 | 1.08545542e+02 6.71999670e+01 -1.42659130e+02 6 8.87440823e+01 2.16904467e+01 1.33404076e+02 | 8.87440823e+01 2.16904467e+01 1.33404076e+02 7 -7.47299918e+01 3.72459531e+01 4.41734844e+01 | -7.47299918e+01 3.72459531e+01 4.41734844e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-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)) = 49.6264272865 2^p V(r_1,...,r_N) = 49.6264272865 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 -4.99191196e+01 -8.38996417e+01 -4.55808659e+01 | -4.99191196e+01 -8.38996417e+01 -4.55808659e+01 1 2.64738416e+01 4.46032290e+01 -5.01098120e+01 | 2.64738416e+01 4.46032290e+01 -5.01098120e+01 2 7.06693175e+01 -5.25554347e+00 5.55978863e+01 | 7.06693175e+01 -5.25554347e+00 5.55978863e+01 3 -4.72240395e+01 4.45519562e+01 4.00927916e+01 | -4.72240395e+01 4.45519562e+01 4.00927916e+01 4 -4.99191196e+01 -8.38996417e+01 -4.55808659e+01 | -4.99191196e+01 -8.38996417e+01 -4.55808659e+01 5 2.64738416e+01 4.46032290e+01 -5.01098120e+01 | 2.64738416e+01 4.46032290e+01 -5.01098120e+01 6 7.06693175e+01 -5.25554347e+00 5.55978863e+01 | 7.06693175e+01 -5.25554347e+00 5.55978863e+01 7 -4.72240395e+01 4.45519562e+01 4.00927916e+01 | -4.72240395e+01 4.45519562e+01 4.00927916e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTT (Configuration in file "config-Pt-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)) = 21393.1803164 2^p V(r_1,...,r_N) = 21393.1803164 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 -3.06434837e+03 -9.15349864e+02 -2.33873247e+03 | -3.06434837e+03 -9.15349864e+02 -2.33873247e+03 1 3.13679749e+03 2.55966901e+03 -1.91271166e+03 | 3.13679749e+03 2.55966901e+03 -1.91271166e+03 2 1.24722063e+03 -3.41232583e+03 2.00184338e+03 | 1.24722063e+03 -3.41232583e+03 2.00184338e+03 3 -1.31966975e+03 1.76800668e+03 2.24960074e+03 | -1.31966975e+03 1.76800668e+03 2.24960074e+03 4 -3.06434837e+03 -9.15349864e+02 -2.33873247e+03 | -3.06434837e+03 -9.15349864e+02 -2.33873247e+03 5 3.13679749e+03 2.55966901e+03 -1.91271166e+03 | 3.13679749e+03 2.55966901e+03 -1.91271166e+03 6 1.24722063e+03 -3.41232583e+03 2.00184338e+03 | 1.24722063e+03 -3.41232583e+03 2.00184338e+03 7 -1.31966975e+03 1.76800668e+03 2.24960074e+03 | -1.31966975e+03 1.76800668e+03 2.24960074e+03 8 -3.06434837e+03 -9.15349864e+02 -2.33873247e+03 | -3.06434837e+03 -9.15349864e+02 -2.33873247e+03 9 3.13679749e+03 2.55966901e+03 -1.91271166e+03 | 3.13679749e+03 2.55966901e+03 -1.91271166e+03 10 1.24722063e+03 -3.41232583e+03 2.00184338e+03 | 1.24722063e+03 -3.41232583e+03 2.00184338e+03 11 -1.31966975e+03 1.76800668e+03 2.24960074e+03 | -1.31966975e+03 1.76800668e+03 2.24960074e+03 12 -3.06434837e+03 -9.15349864e+02 -2.33873247e+03 | -3.06434837e+03 -9.15349864e+02 -2.33873247e+03 13 3.13679749e+03 2.55966901e+03 -1.91271166e+03 | 3.13679749e+03 2.55966901e+03 -1.91271166e+03 14 1.24722063e+03 -3.41232583e+03 2.00184338e+03 | 1.24722063e+03 -3.41232583e+03 2.00184338e+03 15 -1.31966975e+03 1.76800668e+03 2.24960074e+03 | -1.31966975e+03 1.76800668e+03 2.24960074e+03 16 -3.06434837e+03 -9.15349864e+02 -2.33873247e+03 | -3.06434837e+03 -9.15349864e+02 -2.33873247e+03 17 3.13679749e+03 2.55966901e+03 -1.91271166e+03 | 3.13679749e+03 2.55966901e+03 -1.91271166e+03 18 1.24722063e+03 -3.41232583e+03 2.00184338e+03 | 1.24722063e+03 -3.41232583e+03 2.00184338e+03 19 -1.31966975e+03 1.76800668e+03 2.24960074e+03 | -1.31966975e+03 1.76800668e+03 2.24960074e+03 20 -3.06434837e+03 -9.15349864e+02 -2.33873247e+03 | -3.06434837e+03 -9.15349864e+02 -2.33873247e+03 21 3.13679749e+03 2.55966901e+03 -1.91271166e+03 | 3.13679749e+03 2.55966901e+03 -1.91271166e+03 22 1.24722063e+03 -3.41232583e+03 2.00184338e+03 | 1.24722063e+03 -3.41232583e+03 2.00184338e+03 23 -1.31966975e+03 1.76800668e+03 2.24960074e+03 | -1.31966975e+03 1.76800668e+03 2.24960074e+03 24 -3.06434837e+03 -9.15349864e+02 -2.33873247e+03 | -3.06434837e+03 -9.15349864e+02 -2.33873247e+03 25 3.13679749e+03 2.55966901e+03 -1.91271166e+03 | 3.13679749e+03 2.55966901e+03 -1.91271166e+03 26 1.24722063e+03 -3.41232583e+03 2.00184338e+03 | 1.24722063e+03 -3.41232583e+03 2.00184338e+03 27 -1.31966975e+03 1.76800668e+03 2.24960074e+03 | -1.31966975e+03 1.76800668e+03 2.24960074e+03 28 -3.06434837e+03 -9.15349864e+02 -2.33873247e+03 | -3.06434837e+03 -9.15349864e+02 -2.33873247e+03 29 3.13679749e+03 2.55966901e+03 -1.91271166e+03 | 3.13679749e+03 2.55966901e+03 -1.91271166e+03 30 1.24722063e+03 -3.41232583e+03 2.00184338e+03 | 1.24722063e+03 -3.41232583e+03 2.00184338e+03 31 -1.31966975e+03 1.76800668e+03 2.24960074e+03 | -1.31966975e+03 1.76800668e+03 2.24960074e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTF (Configuration in file "config-Pt-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)) = 347.588885029 2^p V(r_1,...,r_N) = 347.588885029 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 -3.98370036e+01 -4.08237871e+01 -7.32267085e+01 | -3.98370036e+01 -4.08237871e+01 -7.32267085e+01 1 8.30394966e+01 7.81306846e+01 -1.36485338e+02 | 8.30394966e+01 7.81306846e+01 -1.36485338e+02 2 5.21792072e+01 -7.68639857e+01 1.00507473e+02 | 5.21792072e+01 -7.68639857e+01 1.00507473e+02 3 -9.53817002e+01 3.95570882e+01 1.09204574e+02 | -9.53817002e+01 3.95570882e+01 1.09204574e+02 4 -3.98370036e+01 -4.08237871e+01 -7.32267085e+01 | -3.98370036e+01 -4.08237871e+01 -7.32267085e+01 5 8.30394966e+01 7.81306846e+01 -1.36485338e+02 | 8.30394966e+01 7.81306846e+01 -1.36485338e+02 6 5.21792072e+01 -7.68639857e+01 1.00507473e+02 | 5.21792072e+01 -7.68639857e+01 1.00507473e+02 7 -9.53817002e+01 3.95570882e+01 1.09204574e+02 | -9.53817002e+01 3.95570882e+01 1.09204574e+02 8 -3.98370036e+01 -4.08237871e+01 -7.32267085e+01 | -3.98370036e+01 -4.08237871e+01 -7.32267085e+01 9 8.30394966e+01 7.81306846e+01 -1.36485338e+02 | 8.30394966e+01 7.81306846e+01 -1.36485338e+02 10 5.21792072e+01 -7.68639857e+01 1.00507473e+02 | 5.21792072e+01 -7.68639857e+01 1.00507473e+02 11 -9.53817002e+01 3.95570882e+01 1.09204574e+02 | -9.53817002e+01 3.95570882e+01 1.09204574e+02 12 -3.98370036e+01 -4.08237871e+01 -7.32267085e+01 | -3.98370036e+01 -4.08237871e+01 -7.32267085e+01 13 8.30394966e+01 7.81306846e+01 -1.36485338e+02 | 8.30394966e+01 7.81306846e+01 -1.36485338e+02 14 5.21792072e+01 -7.68639857e+01 1.00507473e+02 | 5.21792072e+01 -7.68639857e+01 1.00507473e+02 15 -9.53817002e+01 3.95570882e+01 1.09204574e+02 | -9.53817002e+01 3.95570882e+01 1.09204574e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFT (Configuration in file "config-Pt-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)) = 193.105306559 2^p V(r_1,...,r_N) = 193.105306559 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 9.72012286e+01 -5.48390404e+01 -6.77015039e+01 | 9.72012286e+01 -5.48390404e+01 -6.77015039e+01 1 -5.94352486e+01 5.88176853e+01 1.52846648e+01 | -5.94352486e+01 5.88176853e+01 1.52846648e+01 2 -7.86615341e+01 -3.25535741e+01 7.89955222e+01 | -7.86615341e+01 -3.25535741e+01 7.89955222e+01 3 4.08955541e+01 2.85749292e+01 -2.65786830e+01 | 4.08955541e+01 2.85749292e+01 -2.65786830e+01 4 9.72012286e+01 -5.48390404e+01 -6.77015039e+01 | 9.72012286e+01 -5.48390404e+01 -6.77015039e+01 5 -5.94352486e+01 5.88176853e+01 1.52846648e+01 | -5.94352486e+01 5.88176853e+01 1.52846648e+01 6 -7.86615341e+01 -3.25535741e+01 7.89955222e+01 | -7.86615341e+01 -3.25535741e+01 7.89955222e+01 7 4.08955541e+01 2.85749292e+01 -2.65786830e+01 | 4.08955541e+01 2.85749292e+01 -2.65786830e+01 8 9.72012286e+01 -5.48390404e+01 -6.77015039e+01 | 9.72012286e+01 -5.48390404e+01 -6.77015039e+01 9 -5.94352486e+01 5.88176853e+01 1.52846648e+01 | -5.94352486e+01 5.88176853e+01 1.52846648e+01 10 -7.86615341e+01 -3.25535741e+01 7.89955222e+01 | -7.86615341e+01 -3.25535741e+01 7.89955222e+01 11 4.08955541e+01 2.85749292e+01 -2.65786830e+01 | 4.08955541e+01 2.85749292e+01 -2.65786830e+01 12 9.72012286e+01 -5.48390404e+01 -6.77015039e+01 | 9.72012286e+01 -5.48390404e+01 -6.77015039e+01 13 -5.94352486e+01 5.88176853e+01 1.52846648e+01 | -5.94352486e+01 5.88176853e+01 1.52846648e+01 14 -7.86615341e+01 -3.25535741e+01 7.89955222e+01 | -7.86615341e+01 -3.25535741e+01 7.89955222e+01 15 4.08955541e+01 2.85749292e+01 -2.65786830e+01 | 4.08955541e+01 2.85749292e+01 -2.65786830e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFF (Configuration in file "config-Pt-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)) = 154.559030283 2^p V(r_1,...,r_N) = 154.559030283 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 -1.01548487e+02 -1.02446429e+02 -1.59012888e+02 | -1.01548487e+02 -1.02446429e+02 -1.59012888e+02 1 4.83468327e+01 6.68441861e+01 -4.92204200e+01 | 4.83468327e+01 6.68441861e+01 -4.92204200e+01 2 1.04013039e+02 -7.29596031e+01 9.49342729e+01 | 1.04013039e+02 -7.29596031e+01 9.49342729e+01 3 -5.08113847e+01 1.08561846e+02 1.13299035e+02 | -5.08113847e+01 1.08561846e+02 1.13299035e+02 4 -1.01548487e+02 -1.02446429e+02 -1.59012888e+02 | -1.01548487e+02 -1.02446429e+02 -1.59012888e+02 5 4.83468327e+01 6.68441861e+01 -4.92204200e+01 | 4.83468327e+01 6.68441861e+01 -4.92204200e+01 6 1.04013039e+02 -7.29596031e+01 9.49342729e+01 | 1.04013039e+02 -7.29596031e+01 9.49342729e+01 7 -5.08113847e+01 1.08561846e+02 1.13299035e+02 | -5.08113847e+01 1.08561846e+02 1.13299035e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTT (Configuration in file "config-Pt-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)) = 324.430797229 2^p V(r_1,...,r_N) = 324.430797229 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 -6.54569933e+01 -1.64945885e+01 -3.39742311e+01 | -6.54569933e+01 -1.64945885e+01 -3.39742311e+01 1 9.21214480e+01 1.03615485e+02 -1.15939624e+02 | 9.21214480e+01 1.03615485e+02 -1.15939624e+02 2 6.59646773e+01 -1.14223555e+02 1.10582204e+02 | 6.59646773e+01 -1.14223555e+02 1.10582204e+02 3 -9.26291319e+01 2.71026588e+01 3.93316510e+01 | -9.26291319e+01 2.71026588e+01 3.93316510e+01 4 -6.54569933e+01 -1.64945885e+01 -3.39742311e+01 | -6.54569933e+01 -1.64945885e+01 -3.39742311e+01 5 9.21214480e+01 1.03615485e+02 -1.15939624e+02 | 9.21214480e+01 1.03615485e+02 -1.15939624e+02 6 6.59646773e+01 -1.14223555e+02 1.10582204e+02 | 6.59646773e+01 -1.14223555e+02 1.10582204e+02 7 -9.26291319e+01 2.71026588e+01 3.93316510e+01 | -9.26291319e+01 2.71026588e+01 3.93316510e+01 8 -6.54569933e+01 -1.64945885e+01 -3.39742311e+01 | -6.54569933e+01 -1.64945885e+01 -3.39742311e+01 9 9.21214480e+01 1.03615485e+02 -1.15939624e+02 | 9.21214480e+01 1.03615485e+02 -1.15939624e+02 10 6.59646773e+01 -1.14223555e+02 1.10582204e+02 | 6.59646773e+01 -1.14223555e+02 1.10582204e+02 11 -9.26291319e+01 2.71026588e+01 3.93316510e+01 | -9.26291319e+01 2.71026588e+01 3.93316510e+01 12 -6.54569933e+01 -1.64945885e+01 -3.39742311e+01 | -6.54569933e+01 -1.64945885e+01 -3.39742311e+01 13 9.21214480e+01 1.03615485e+02 -1.15939624e+02 | 9.21214480e+01 1.03615485e+02 -1.15939624e+02 14 6.59646773e+01 -1.14223555e+02 1.10582204e+02 | 6.59646773e+01 -1.14223555e+02 1.10582204e+02 15 -9.26291319e+01 2.71026588e+01 3.93316510e+01 | -9.26291319e+01 2.71026588e+01 3.93316510e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTF (Configuration in file "config-Pt-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)) = 0.793056411794 2^p V(r_1,...,r_N) = 0.793056411794 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 -1.18879442e+01 2.00331990e+01 -2.81981367e+01 | -1.18879442e+01 2.00331990e+01 -2.81981367e+01 1 9.54028184e+00 -8.38260839e+00 -1.18231761e+01 | 9.54028184e+00 -8.38260839e+00 -1.18231761e+01 2 3.08806239e+01 2.15806891e+01 1.50828333e+01 | 3.08806239e+01 2.15806891e+01 1.50828333e+01 3 -2.85329615e+01 -3.32312797e+01 2.49384794e+01 | -2.85329615e+01 -3.32312797e+01 2.49384794e+01 4 -1.18879442e+01 2.00331990e+01 -2.81981367e+01 | -1.18879442e+01 2.00331990e+01 -2.81981367e+01 5 9.54028184e+00 -8.38260839e+00 -1.18231761e+01 | 9.54028184e+00 -8.38260839e+00 -1.18231761e+01 6 3.08806239e+01 2.15806891e+01 1.50828333e+01 | 3.08806239e+01 2.15806891e+01 1.50828333e+01 7 -2.85329615e+01 -3.32312797e+01 2.49384794e+01 | -2.85329615e+01 -3.32312797e+01 2.49384794e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FFT (Configuration in file "config-Pt-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.752737138371 2^p V(r_1,...,r_N) = -0.752737138371 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 -2.25542661e+01 -1.07772064e+01 1.42305352e+01 | -2.25542661e+01 -1.07772064e+01 1.42305352e+01 1 1.43776048e+01 3.17665766e+01 1.87989833e+01 | 1.43776048e+01 3.17665766e+01 1.87989833e+01 2 1.76477178e+01 -3.29428653e+01 -2.82296668e+01 | 1.76477178e+01 -3.29428653e+01 -2.82296668e+01 3 -9.47105639e+00 1.19534950e+01 -4.79985183e+00 | -9.47105639e+00 1.19534950e+01 -4.79985183e+00 4 -2.25542661e+01 -1.07772064e+01 1.42305352e+01 | -2.25542661e+01 -1.07772064e+01 1.42305352e+01 5 1.43776048e+01 3.17665766e+01 1.87989833e+01 | 1.43776048e+01 3.17665766e+01 1.87989833e+01 6 1.76477178e+01 -3.29428653e+01 -2.82296668e+01 | 1.76477178e+01 -3.29428653e+01 -2.82296668e+01 7 -9.47105639e+00 1.19534950e+01 -4.79985183e+00 | -9.47105639e+00 1.19534950e+01 -4.79985183e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Pt, PBC = TTT (Configuration in file "config-CPt-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)) = 4286.62137146 2^p V(r_1,...,r_N) = 4286.62137146 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 -1.06568425e+03 -6.76613269e+02 -1.26147751e+02 | -1.06568425e+03 -6.76613269e+02 -1.26147751e+02 1 1.06241745e+03 4.69618875e+02 -5.13965683e+02 | 1.06241745e+03 4.69618875e+02 -5.13965683e+02 2 1.41869374e+02 -3.00903612e+01 4.83486051e+02 | 1.41869374e+02 -3.00903612e+01 4.83486051e+02 3 -1.38602573e+02 2.37084755e+02 1.56627383e+02 | -1.38602573e+02 2.37084755e+02 1.56627383e+02 4 -1.06568425e+03 -6.76613269e+02 -1.26147751e+02 | -1.06568425e+03 -6.76613269e+02 -1.26147751e+02 5 1.06241745e+03 4.69618875e+02 -5.13965683e+02 | 1.06241745e+03 4.69618875e+02 -5.13965683e+02 6 1.41869374e+02 -3.00903612e+01 4.83486051e+02 | 1.41869374e+02 -3.00903612e+01 4.83486051e+02 7 -1.38602573e+02 2.37084755e+02 1.56627383e+02 | -1.38602573e+02 2.37084755e+02 1.56627383e+02 8 -1.06568425e+03 -6.76613269e+02 -1.26147751e+02 | -1.06568425e+03 -6.76613269e+02 -1.26147751e+02 9 1.06241745e+03 4.69618875e+02 -5.13965683e+02 | 1.06241745e+03 4.69618875e+02 -5.13965683e+02 10 1.41869374e+02 -3.00903612e+01 4.83486051e+02 | 1.41869374e+02 -3.00903612e+01 4.83486051e+02 11 -1.38602573e+02 2.37084755e+02 1.56627383e+02 | -1.38602573e+02 2.37084755e+02 1.56627383e+02 12 -1.06568425e+03 -6.76613269e+02 -1.26147751e+02 | -1.06568425e+03 -6.76613269e+02 -1.26147751e+02 13 1.06241745e+03 4.69618875e+02 -5.13965683e+02 | 1.06241745e+03 4.69618875e+02 -5.13965683e+02 14 1.41869374e+02 -3.00903612e+01 4.83486051e+02 | 1.41869374e+02 -3.00903612e+01 4.83486051e+02 15 -1.38602573e+02 2.37084755e+02 1.56627383e+02 | -1.38602573e+02 2.37084755e+02 1.56627383e+02 16 -1.06568425e+03 -6.76613269e+02 -1.26147751e+02 | -1.06568425e+03 -6.76613269e+02 -1.26147751e+02 17 1.06241745e+03 4.69618875e+02 -5.13965683e+02 | 1.06241745e+03 4.69618875e+02 -5.13965683e+02 18 1.41869374e+02 -3.00903612e+01 4.83486051e+02 | 1.41869374e+02 -3.00903612e+01 4.83486051e+02 19 -1.38602573e+02 2.37084755e+02 1.56627383e+02 | -1.38602573e+02 2.37084755e+02 1.56627383e+02 20 -1.06568425e+03 -6.76613269e+02 -1.26147751e+02 | -1.06568425e+03 -6.76613269e+02 -1.26147751e+02 21 1.06241745e+03 4.69618875e+02 -5.13965683e+02 | 1.06241745e+03 4.69618875e+02 -5.13965683e+02 22 1.41869374e+02 -3.00903612e+01 4.83486051e+02 | 1.41869374e+02 -3.00903612e+01 4.83486051e+02 23 -1.38602573e+02 2.37084755e+02 1.56627383e+02 | -1.38602573e+02 2.37084755e+02 1.56627383e+02 24 -1.06568425e+03 -6.76613269e+02 -1.26147751e+02 | -1.06568425e+03 -6.76613269e+02 -1.26147751e+02 25 1.06241745e+03 4.69618875e+02 -5.13965683e+02 | 1.06241745e+03 4.69618875e+02 -5.13965683e+02 26 1.41869374e+02 -3.00903612e+01 4.83486051e+02 | 1.41869374e+02 -3.00903612e+01 4.83486051e+02 27 -1.38602573e+02 2.37084755e+02 1.56627383e+02 | -1.38602573e+02 2.37084755e+02 1.56627383e+02 28 -1.06568425e+03 -6.76613269e+02 -1.26147751e+02 | -1.06568425e+03 -6.76613269e+02 -1.26147751e+02 29 1.06241745e+03 4.69618875e+02 -5.13965683e+02 | 1.06241745e+03 4.69618875e+02 -5.13965683e+02 30 1.41869374e+02 -3.00903612e+01 4.83486051e+02 | 1.41869374e+02 -3.00903612e+01 4.83486051e+02 31 -1.38602573e+02 2.37084755e+02 1.56627383e+02 | -1.38602573e+02 2.37084755e+02 1.56627383e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Pt, PBC = TTF (Configuration in file "config-CPt-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)) = 23.101213383 2^p V(r_1,...,r_N) = 23.101213383 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 -2.25746755e+01 1.07953871e+01 -2.49228395e+01 | -2.25746755e+01 1.07953871e+01 -2.49228395e+01 1 1.81794459e+01 -9.93122842e+00 -5.47774311e+01 | 1.81794459e+01 -9.93122842e+00 -5.47774311e+01 2 2.32783444e+01 1.38893966e+01 2.76895116e+01 | 2.32783444e+01 1.38893966e+01 2.76895116e+01 3 -1.88831148e+01 -1.47535553e+01 5.20107590e+01 | -1.88831148e+01 -1.47535553e+01 5.20107590e+01 4 -2.25746755e+01 1.07953871e+01 -2.49228395e+01 | -2.25746755e+01 1.07953871e+01 -2.49228395e+01 5 1.81794459e+01 -9.93122842e+00 -5.47774311e+01 | 1.81794459e+01 -9.93122842e+00 -5.47774311e+01 6 2.32783444e+01 1.38893966e+01 2.76895116e+01 | 2.32783444e+01 1.38893966e+01 2.76895116e+01 7 -1.88831148e+01 -1.47535553e+01 5.20107590e+01 | -1.88831148e+01 -1.47535553e+01 5.20107590e+01 8 -2.25746755e+01 1.07953871e+01 -2.49228395e+01 | -2.25746755e+01 1.07953871e+01 -2.49228395e+01 9 1.81794459e+01 -9.93122842e+00 -5.47774311e+01 | 1.81794459e+01 -9.93122842e+00 -5.47774311e+01 10 2.32783444e+01 1.38893966e+01 2.76895116e+01 | 2.32783444e+01 1.38893966e+01 2.76895116e+01 11 -1.88831148e+01 -1.47535553e+01 5.20107590e+01 | -1.88831148e+01 -1.47535553e+01 5.20107590e+01 12 -2.25746755e+01 1.07953871e+01 -2.49228395e+01 | -2.25746755e+01 1.07953871e+01 -2.49228395e+01 13 1.81794459e+01 -9.93122842e+00 -5.47774311e+01 | 1.81794459e+01 -9.93122842e+00 -5.47774311e+01 14 2.32783444e+01 1.38893966e+01 2.76895116e+01 | 2.32783444e+01 1.38893966e+01 2.76895116e+01 15 -1.88831148e+01 -1.47535553e+01 5.20107590e+01 | -1.88831148e+01 -1.47535553e+01 5.20107590e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Pt, PBC = TFT (Configuration in file "config-CPt-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)) = 171.944718708 2^p V(r_1,...,r_N) = 171.944718708 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 2.57088026e+01 -1.21542303e+02 9.79526804e+01 | 2.57088026e+01 -1.21542303e+02 9.79526804e+01 1 -2.02639380e+01 1.74563695e+01 1.49707778e+01 | -2.02639380e+01 1.74563695e+01 1.49707778e+01 2 -2.99054395e+01 -2.34650856e+01 -1.56591162e+01 | -2.99054395e+01 -2.34650856e+01 -1.56591162e+01 3 2.44605749e+01 1.27551019e+02 -9.72643419e+01 | 2.44605749e+01 1.27551019e+02 -9.72643419e+01 4 2.57088026e+01 -1.21542303e+02 9.79526804e+01 | 2.57088026e+01 -1.21542303e+02 9.79526804e+01 5 -2.02639380e+01 1.74563695e+01 1.49707778e+01 | -2.02639380e+01 1.74563695e+01 1.49707778e+01 6 -2.99054395e+01 -2.34650856e+01 -1.56591162e+01 | -2.99054395e+01 -2.34650856e+01 -1.56591162e+01 7 2.44605749e+01 1.27551019e+02 -9.72643419e+01 | 2.44605749e+01 1.27551019e+02 -9.72643419e+01 8 2.57088026e+01 -1.21542303e+02 9.79526804e+01 | 2.57088026e+01 -1.21542303e+02 9.79526804e+01 9 -2.02639380e+01 1.74563695e+01 1.49707778e+01 | -2.02639380e+01 1.74563695e+01 1.49707778e+01 10 -2.99054395e+01 -2.34650856e+01 -1.56591162e+01 | -2.99054395e+01 -2.34650856e+01 -1.56591162e+01 11 2.44605749e+01 1.27551019e+02 -9.72643419e+01 | 2.44605749e+01 1.27551019e+02 -9.72643419e+01 12 2.57088026e+01 -1.21542303e+02 9.79526804e+01 | 2.57088026e+01 -1.21542303e+02 9.79526804e+01 13 -2.02639380e+01 1.74563695e+01 1.49707778e+01 | -2.02639380e+01 1.74563695e+01 1.49707778e+01 14 -2.99054395e+01 -2.34650856e+01 -1.56591162e+01 | -2.99054395e+01 -2.34650856e+01 -1.56591162e+01 15 2.44605749e+01 1.27551019e+02 -9.72643419e+01 | 2.44605749e+01 1.27551019e+02 -9.72643419e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Pt, PBC = TFF (Configuration in file "config-CPt-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)) = -26.9737719573 2^p V(r_1,...,r_N) = -26.9737719573 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 9.63410300e+00 -1.79713259e+01 -1.01781847e+01 | 9.63410300e+00 -1.79713259e+01 -1.01781847e+01 1 -1.44642188e+01 1.29943285e+01 5.33653922e+00 | -1.44642188e+01 1.29943285e+01 5.33653922e+00 2 6.51705991e+00 -6.06453410e-01 1.00311209e+00 | 6.51705991e+00 -6.06453410e-01 1.00311209e+00 3 -1.68694411e+00 5.58345085e+00 3.83853344e+00 | -1.68694411e+00 5.58345085e+00 3.83853344e+00 4 9.63410300e+00 -1.79713259e+01 -1.01781847e+01 | 9.63410300e+00 -1.79713259e+01 -1.01781847e+01 5 -1.44642188e+01 1.29943285e+01 5.33653922e+00 | -1.44642188e+01 1.29943285e+01 5.33653922e+00 6 6.51705991e+00 -6.06453410e-01 1.00311209e+00 | 6.51705991e+00 -6.06453410e-01 1.00311209e+00 7 -1.68694411e+00 5.58345085e+00 3.83853344e+00 | -1.68694411e+00 5.58345085e+00 3.83853344e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Pt, PBC = FTT (Configuration in file "config-CPt-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)) = -47.8622787218 2^p V(r_1,...,r_N) = -47.8622787218 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 -1.43699425e+00 7.18796942e+00 -1.88408783e+00 | -1.43699425e+00 7.18796942e+00 -1.88408783e+00 1 7.00370700e+00 8.36073442e-01 -8.50098352e+00 | 7.00370700e+00 8.36073442e-01 -8.50098352e+00 2 1.91262438e+01 3.09449586e+00 7.24027490e+00 | 1.91262438e+01 3.09449586e+00 7.24027490e+00 3 -2.46929565e+01 -1.11185387e+01 3.14479646e+00 | -2.46929565e+01 -1.11185387e+01 3.14479646e+00 4 -1.43699425e+00 7.18796942e+00 -1.88408783e+00 | -1.43699425e+00 7.18796942e+00 -1.88408783e+00 5 7.00370700e+00 8.36073442e-01 -8.50098352e+00 | 7.00370700e+00 8.36073442e-01 -8.50098352e+00 6 1.91262438e+01 3.09449586e+00 7.24027490e+00 | 1.91262438e+01 3.09449586e+00 7.24027490e+00 7 -2.46929565e+01 -1.11185387e+01 3.14479646e+00 | -2.46929565e+01 -1.11185387e+01 3.14479646e+00 8 -1.43699425e+00 7.18796942e+00 -1.88408783e+00 | -1.43699425e+00 7.18796942e+00 -1.88408783e+00 9 7.00370700e+00 8.36073442e-01 -8.50098352e+00 | 7.00370700e+00 8.36073442e-01 -8.50098352e+00 10 1.91262438e+01 3.09449586e+00 7.24027490e+00 | 1.91262438e+01 3.09449586e+00 7.24027490e+00 11 -2.46929565e+01 -1.11185387e+01 3.14479646e+00 | -2.46929565e+01 -1.11185387e+01 3.14479646e+00 12 -1.43699425e+00 7.18796942e+00 -1.88408783e+00 | -1.43699425e+00 7.18796942e+00 -1.88408783e+00 13 7.00370700e+00 8.36073442e-01 -8.50098352e+00 | 7.00370700e+00 8.36073442e-01 -8.50098352e+00 14 1.91262438e+01 3.09449586e+00 7.24027490e+00 | 1.91262438e+01 3.09449586e+00 7.24027490e+00 15 -2.46929565e+01 -1.11185387e+01 3.14479646e+00 | -2.46929565e+01 -1.11185387e+01 3.14479646e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Pt, PBC = FTF (Configuration in file "config-CPt-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)) = -26.027579371 2^p V(r_1,...,r_N) = -26.027579371 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 -1.50885214e+01 9.15316770e+00 -1.32096434e+01 | -1.50885214e+01 9.15316770e+00 -1.32096434e+01 1 1.87602557e+01 -9.05021602e+00 -1.44215517e+01 | 1.87602557e+01 -9.05021602e+00 -1.44215517e+01 2 1.11527882e+01 5.05741082e+00 1.42011093e+01 | 1.11527882e+01 5.05741082e+00 1.42011093e+01 3 -1.48245226e+01 -5.16036250e+00 1.34300858e+01 | -1.48245226e+01 -5.16036250e+00 1.34300858e+01 4 -1.50885214e+01 9.15316770e+00 -1.32096434e+01 | -1.50885214e+01 9.15316770e+00 -1.32096434e+01 5 1.87602557e+01 -9.05021602e+00 -1.44215517e+01 | 1.87602557e+01 -9.05021602e+00 -1.44215517e+01 6 1.11527882e+01 5.05741082e+00 1.42011093e+01 | 1.11527882e+01 5.05741082e+00 1.42011093e+01 7 -1.48245226e+01 -5.16036250e+00 1.34300858e+01 | -1.48245226e+01 -5.16036250e+00 1.34300858e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Pt, PBC = FFT (Configuration in file "config-CPt-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)) = 1.23673374851 2^p V(r_1,...,r_N) = 1.23673374851 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 -1.24571093e+01 -2.50845661e+01 2.60342806e+01 | -1.24571093e+01 -2.50845661e+01 2.60342806e+01 1 1.58164524e+01 1.18087197e+01 5.60579671e+00 | 1.58164524e+01 1.18087197e+01 5.60579671e+00 2 3.22724246e+01 -3.35362987e+01 -9.58238489e+00 | 3.22724246e+01 -3.35362987e+01 -9.58238489e+00 3 -3.56317677e+01 4.68121450e+01 -2.20576924e+01 | -3.56317677e+01 4.68121450e+01 -2.20576924e+01 4 -1.24571093e+01 -2.50845661e+01 2.60342806e+01 | -1.24571093e+01 -2.50845661e+01 2.60342806e+01 5 1.58164524e+01 1.18087197e+01 5.60579671e+00 | 1.58164524e+01 1.18087197e+01 5.60579671e+00 6 3.22724246e+01 -3.35362987e+01 -9.58238489e+00 | 3.22724246e+01 -3.35362987e+01 -9.58238489e+00 7 -3.56317677e+01 4.68121450e+01 -2.20576924e+01 | -3.56317677e+01 4.68121450e+01 -2.20576924e+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.