Model Extended KIM ID = === Verification check vc-periodicity-support start (2021-02-09 22:29:58) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_000 Supported species : Ni Pt random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ 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)) = 266.9073739912931 2^p V(r_1,...,r_N) = 266.9073739912938 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 3.16072990e+01 -3.87290654e+01 -1.68999285e+01 | 3.16072990e+01 -3.87290654e+01 -1.68999285e+01 1 -4.82405148e+01 1.75482428e+01 -1.86653622e+01 | -4.82405148e+01 1.75482428e+01 -1.86653622e+01 2 -7.24200089e+00 7.00772054e-01 -2.51754056e+00 | -7.24200089e+00 7.00772054e-01 -2.51754056e+00 3 2.38752167e+01 2.04800505e+01 3.80828313e+01 | 2.38752167e+01 2.04800505e+01 3.80828313e+01 4 3.16072990e+01 -3.87290654e+01 -1.68999285e+01 | 3.16072990e+01 -3.87290654e+01 -1.68999285e+01 5 -4.82405148e+01 1.75482428e+01 -1.86653622e+01 | -4.82405148e+01 1.75482428e+01 -1.86653622e+01 6 -7.24200089e+00 7.00772054e-01 -2.51754056e+00 | -7.24200089e+00 7.00772054e-01 -2.51754056e+00 7 2.38752167e+01 2.04800505e+01 3.80828313e+01 | 2.38752167e+01 2.04800505e+01 3.80828313e+01 8 3.16072990e+01 -3.87290654e+01 -1.68999285e+01 | 3.16072990e+01 -3.87290654e+01 -1.68999285e+01 9 -4.82405148e+01 1.75482428e+01 -1.86653622e+01 | -4.82405148e+01 1.75482428e+01 -1.86653622e+01 10 -7.24200089e+00 7.00772054e-01 -2.51754056e+00 | -7.24200089e+00 7.00772054e-01 -2.51754056e+00 11 2.38752167e+01 2.04800505e+01 3.80828313e+01 | 2.38752167e+01 2.04800505e+01 3.80828313e+01 12 3.16072990e+01 -3.87290654e+01 -1.68999285e+01 | 3.16072990e+01 -3.87290654e+01 -1.68999285e+01 13 -4.82405148e+01 1.75482428e+01 -1.86653622e+01 | -4.82405148e+01 1.75482428e+01 -1.86653622e+01 14 -7.24200089e+00 7.00772054e-01 -2.51754056e+00 | -7.24200089e+00 7.00772054e-01 -2.51754056e+00 15 2.38752167e+01 2.04800505e+01 3.80828313e+01 | 2.38752167e+01 2.04800505e+01 3.80828313e+01 16 3.16072990e+01 -3.87290654e+01 -1.68999285e+01 | 3.16072990e+01 -3.87290654e+01 -1.68999285e+01 17 -4.82405148e+01 1.75482428e+01 -1.86653622e+01 | -4.82405148e+01 1.75482428e+01 -1.86653622e+01 18 -7.24200089e+00 7.00772054e-01 -2.51754056e+00 | -7.24200089e+00 7.00772054e-01 -2.51754056e+00 19 2.38752167e+01 2.04800505e+01 3.80828313e+01 | 2.38752167e+01 2.04800505e+01 3.80828313e+01 20 3.16072990e+01 -3.87290654e+01 -1.68999285e+01 | 3.16072990e+01 -3.87290654e+01 -1.68999285e+01 21 -4.82405148e+01 1.75482428e+01 -1.86653622e+01 | -4.82405148e+01 1.75482428e+01 -1.86653622e+01 22 -7.24200089e+00 7.00772054e-01 -2.51754056e+00 | -7.24200089e+00 7.00772054e-01 -2.51754056e+00 23 2.38752167e+01 2.04800505e+01 3.80828313e+01 | 2.38752167e+01 2.04800505e+01 3.80828313e+01 24 3.16072990e+01 -3.87290654e+01 -1.68999285e+01 | 3.16072990e+01 -3.87290654e+01 -1.68999285e+01 25 -4.82405148e+01 1.75482428e+01 -1.86653622e+01 | -4.82405148e+01 1.75482428e+01 -1.86653622e+01 26 -7.24200089e+00 7.00772054e-01 -2.51754056e+00 | -7.24200089e+00 7.00772054e-01 -2.51754056e+00 27 2.38752167e+01 2.04800505e+01 3.80828313e+01 | 2.38752167e+01 2.04800505e+01 3.80828313e+01 28 3.16072990e+01 -3.87290654e+01 -1.68999285e+01 | 3.16072990e+01 -3.87290654e+01 -1.68999285e+01 29 -4.82405148e+01 1.75482428e+01 -1.86653622e+01 | -4.82405148e+01 1.75482428e+01 -1.86653622e+01 30 -7.24200089e+00 7.00772054e-01 -2.51754056e+00 | -7.24200089e+00 7.00772054e-01 -2.51754056e+00 31 2.38752167e+01 2.04800505e+01 3.80828313e+01 | 2.38752167e+01 2.04800505e+01 3.80828313e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 172.96169923640502 2^p V(r_1,...,r_N) = 172.96169923640508 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 5.58528409e+01 6.71421521e+01 -3.74205593e+01 | 5.58528409e+01 6.71421521e+01 -3.74205593e+01 1 -7.41664939e+01 -3.74809057e+01 -5.32604417e+01 | -7.41664939e+01 -3.74809057e+01 -5.32604417e+01 2 -2.60082929e+01 -2.52225078e+01 3.15704097e+01 | -2.60082929e+01 -2.52225078e+01 3.15704097e+01 3 4.43219458e+01 -4.43873867e+00 5.91105913e+01 | 4.43219458e+01 -4.43873867e+00 5.91105913e+01 4 5.58528409e+01 6.71421521e+01 -3.74205593e+01 | 5.58528409e+01 6.71421521e+01 -3.74205593e+01 5 -7.41664939e+01 -3.74809057e+01 -5.32604417e+01 | -7.41664939e+01 -3.74809057e+01 -5.32604417e+01 6 -2.60082929e+01 -2.52225078e+01 3.15704097e+01 | -2.60082929e+01 -2.52225078e+01 3.15704097e+01 7 4.43219458e+01 -4.43873867e+00 5.91105913e+01 | 4.43219458e+01 -4.43873867e+00 5.91105913e+01 8 5.58528409e+01 6.71421521e+01 -3.74205593e+01 | 5.58528409e+01 6.71421521e+01 -3.74205593e+01 9 -7.41664939e+01 -3.74809057e+01 -5.32604417e+01 | -7.41664939e+01 -3.74809057e+01 -5.32604417e+01 10 -2.60082929e+01 -2.52225078e+01 3.15704097e+01 | -2.60082929e+01 -2.52225078e+01 3.15704097e+01 11 4.43219458e+01 -4.43873867e+00 5.91105913e+01 | 4.43219458e+01 -4.43873867e+00 5.91105913e+01 12 5.58528409e+01 6.71421521e+01 -3.74205593e+01 | 5.58528409e+01 6.71421521e+01 -3.74205593e+01 13 -7.41664939e+01 -3.74809057e+01 -5.32604417e+01 | -7.41664939e+01 -3.74809057e+01 -5.32604417e+01 14 -2.60082929e+01 -2.52225078e+01 3.15704097e+01 | -2.60082929e+01 -2.52225078e+01 3.15704097e+01 15 4.43219458e+01 -4.43873867e+00 5.91105913e+01 | 4.43219458e+01 -4.43873867e+00 5.91105913e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 134.69061743823025 2^p V(r_1,...,r_N) = 134.69061743823028 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 3.21363380e+01 -4.44991004e+01 -3.08439447e+01 | 3.21363380e+01 -4.44991004e+01 -3.08439447e+01 1 -3.90967231e+01 3.90750204e+01 -8.50225008e+00 | -3.90967231e+01 3.90750204e+01 -8.50225008e+00 2 -3.50735895e+01 -4.41976200e+01 2.75590734e+01 | -3.50735895e+01 -4.41976200e+01 2.75590734e+01 3 4.20339746e+01 4.96217000e+01 1.17871214e+01 | 4.20339746e+01 4.96217000e+01 1.17871214e+01 4 3.21363380e+01 -4.44991004e+01 -3.08439447e+01 | 3.21363380e+01 -4.44991004e+01 -3.08439447e+01 5 -3.90967231e+01 3.90750204e+01 -8.50225008e+00 | -3.90967231e+01 3.90750204e+01 -8.50225008e+00 6 -3.50735895e+01 -4.41976200e+01 2.75590734e+01 | -3.50735895e+01 -4.41976200e+01 2.75590734e+01 7 4.20339746e+01 4.96217000e+01 1.17871214e+01 | 4.20339746e+01 4.96217000e+01 1.17871214e+01 8 3.21363380e+01 -4.44991004e+01 -3.08439447e+01 | 3.21363380e+01 -4.44991004e+01 -3.08439447e+01 9 -3.90967231e+01 3.90750204e+01 -8.50225008e+00 | -3.90967231e+01 3.90750204e+01 -8.50225008e+00 10 -3.50735895e+01 -4.41976200e+01 2.75590734e+01 | -3.50735895e+01 -4.41976200e+01 2.75590734e+01 11 4.20339746e+01 4.96217000e+01 1.17871214e+01 | 4.20339746e+01 4.96217000e+01 1.17871214e+01 12 3.21363380e+01 -4.44991004e+01 -3.08439447e+01 | 3.21363380e+01 -4.44991004e+01 -3.08439447e+01 13 -3.90967231e+01 3.90750204e+01 -8.50225008e+00 | -3.90967231e+01 3.90750204e+01 -8.50225008e+00 14 -3.50735895e+01 -4.41976200e+01 2.75590734e+01 | -3.50735895e+01 -4.41976200e+01 2.75590734e+01 15 4.20339746e+01 4.96217000e+01 1.17871214e+01 | 4.20339746e+01 4.96217000e+01 1.17871214e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 53.35418521432402 2^p V(r_1,...,r_N) = 53.354185214324026 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 2.79974133e+01 -4.66620038e+01 -3.41033836e+01 | 2.79974133e+01 -4.66620038e+01 -3.41033836e+01 1 -2.79738897e+01 4.74865903e+01 -3.63392530e+01 | -2.79738897e+01 4.74865903e+01 -3.63392530e+01 2 -2.58567510e+01 -4.21091784e+01 4.22064069e+01 | -2.58567510e+01 -4.21091784e+01 4.22064069e+01 3 2.58332274e+01 4.12845919e+01 2.82362297e+01 | 2.58332274e+01 4.12845919e+01 2.82362297e+01 4 2.79974133e+01 -4.66620038e+01 -3.41033836e+01 | 2.79974133e+01 -4.66620038e+01 -3.41033836e+01 5 -2.79738897e+01 4.74865903e+01 -3.63392530e+01 | -2.79738897e+01 4.74865903e+01 -3.63392530e+01 6 -2.58567510e+01 -4.21091784e+01 4.22064069e+01 | -2.58567510e+01 -4.21091784e+01 4.22064069e+01 7 2.58332274e+01 4.12845919e+01 2.82362297e+01 | 2.58332274e+01 4.12845919e+01 2.82362297e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 150.43943672409344 2^p V(r_1,...,r_N) = 150.4394367240935 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 -4.19339901e+01 -1.74476955e+01 -1.98001718e+01 | -4.19339901e+01 -1.74476955e+01 -1.98001718e+01 1 4.03461143e+01 -3.99972928e+01 3.29220518e+01 | 4.03461143e+01 -3.99972928e+01 3.29220518e+01 2 3.71700919e+01 5.12960321e+01 -4.93432167e+01 | 3.71700919e+01 5.12960321e+01 -4.93432167e+01 3 -3.55822161e+01 6.14895616e+00 3.62213368e+01 | -3.55822161e+01 6.14895616e+00 3.62213368e+01 4 -4.19339901e+01 -1.74476955e+01 -1.98001718e+01 | -4.19339901e+01 -1.74476955e+01 -1.98001718e+01 5 4.03461143e+01 -3.99972928e+01 3.29220518e+01 | 4.03461143e+01 -3.99972928e+01 3.29220518e+01 6 3.71700919e+01 5.12960321e+01 -4.93432167e+01 | 3.71700919e+01 5.12960321e+01 -4.93432167e+01 7 -3.55822161e+01 6.14895616e+00 3.62213368e+01 | -3.55822161e+01 6.14895616e+00 3.62213368e+01 8 -4.19339901e+01 -1.74476955e+01 -1.98001718e+01 | -4.19339901e+01 -1.74476955e+01 -1.98001718e+01 9 4.03461143e+01 -3.99972928e+01 3.29220518e+01 | 4.03461143e+01 -3.99972928e+01 3.29220518e+01 10 3.71700919e+01 5.12960321e+01 -4.93432167e+01 | 3.71700919e+01 5.12960321e+01 -4.93432167e+01 11 -3.55822161e+01 6.14895616e+00 3.62213368e+01 | -3.55822161e+01 6.14895616e+00 3.62213368e+01 12 -4.19339901e+01 -1.74476955e+01 -1.98001718e+01 | -4.19339901e+01 -1.74476955e+01 -1.98001718e+01 13 4.03461143e+01 -3.99972928e+01 3.29220518e+01 | 4.03461143e+01 -3.99972928e+01 3.29220518e+01 14 3.71700919e+01 5.12960321e+01 -4.93432167e+01 | 3.71700919e+01 5.12960321e+01 -4.93432167e+01 15 -3.55822161e+01 6.14895616e+00 3.62213368e+01 | -3.55822161e+01 6.14895616e+00 3.62213368e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 65.11023899599071 2^p V(r_1,...,r_N) = 65.11023899599071 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 -4.75239759e+01 6.22495639e+00 -3.77143476e+01 | -4.75239759e+01 6.22495639e+00 -3.77143476e+01 1 4.18040509e+01 -3.12142214e+01 -4.60264590e+01 | 4.18040509e+01 -3.12142214e+01 -4.60264590e+01 2 3.81219176e+01 7.84630073e+00 5.12127738e+01 | 3.81219176e+01 7.84630073e+00 5.12127738e+01 3 -3.24019926e+01 1.71429643e+01 3.25280327e+01 | -3.24019926e+01 1.71429643e+01 3.25280327e+01 4 -4.75239759e+01 6.22495639e+00 -3.77143476e+01 | -4.75239759e+01 6.22495639e+00 -3.77143476e+01 5 4.18040509e+01 -3.12142214e+01 -4.60264590e+01 | 4.18040509e+01 -3.12142214e+01 -4.60264590e+01 6 3.81219176e+01 7.84630073e+00 5.12127738e+01 | 3.81219176e+01 7.84630073e+00 5.12127738e+01 7 -3.24019926e+01 1.71429643e+01 3.25280327e+01 | -3.24019926e+01 1.71429643e+01 3.25280327e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 107.14991158916509 2^p V(r_1,...,r_N) = 107.1499115891651 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 -4.39429693e+01 -2.65528722e+01 1.11202185e+01 | -4.39429693e+01 -2.65528722e+01 1.11202185e+01 1 3.39801072e+01 3.57421058e+01 -2.58574605e+01 | 3.39801072e+01 3.57421058e+01 -2.58574605e+01 2 7.60285961e+01 -6.17357516e+01 -1.14764684e+01 | 7.60285961e+01 -6.17357516e+01 -1.14764684e+01 3 -6.60657341e+01 5.25465180e+01 2.62137105e+01 | -6.60657341e+01 5.25465180e+01 2.62137105e+01 4 -4.39429693e+01 -2.65528722e+01 1.11202185e+01 | -4.39429693e+01 -2.65528722e+01 1.11202185e+01 5 3.39801072e+01 3.57421058e+01 -2.58574605e+01 | 3.39801072e+01 3.57421058e+01 -2.58574605e+01 6 7.60285961e+01 -6.17357516e+01 -1.14764684e+01 | 7.60285961e+01 -6.17357516e+01 -1.14764684e+01 7 -6.60657341e+01 5.25465180e+01 2.62137105e+01 | -6.60657341e+01 5.25465180e+01 2.62137105e+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)) = 148.03257179594607 2^p V(r_1,...,r_N) = 148.03257179594667 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 -1.06550803e+01 -3.96678503e+01 -4.93491315e+01 | -1.06550803e+01 -3.96678503e+01 -4.93491315e+01 1 7.49488519e+00 9.00717386e+00 -3.20696086e+01 | 7.49488519e+00 9.00717386e+00 -3.20696086e+01 2 9.55425366e+00 -8.08790777e+00 3.01340262e+01 | 9.55425366e+00 -8.08790777e+00 3.01340262e+01 3 -6.39405852e+00 3.87485842e+01 5.12847139e+01 | -6.39405852e+00 3.87485842e+01 5.12847139e+01 4 -1.06550803e+01 -3.96678503e+01 -4.93491315e+01 | -1.06550803e+01 -3.96678503e+01 -4.93491315e+01 5 7.49488519e+00 9.00717386e+00 -3.20696086e+01 | 7.49488519e+00 9.00717386e+00 -3.20696086e+01 6 9.55425366e+00 -8.08790777e+00 3.01340262e+01 | 9.55425366e+00 -8.08790777e+00 3.01340262e+01 7 -6.39405852e+00 3.87485842e+01 5.12847139e+01 | -6.39405852e+00 3.87485842e+01 5.12847139e+01 8 -1.06550803e+01 -3.96678503e+01 -4.93491315e+01 | -1.06550803e+01 -3.96678503e+01 -4.93491315e+01 9 7.49488519e+00 9.00717386e+00 -3.20696086e+01 | 7.49488519e+00 9.00717386e+00 -3.20696086e+01 10 9.55425366e+00 -8.08790777e+00 3.01340262e+01 | 9.55425366e+00 -8.08790777e+00 3.01340262e+01 11 -6.39405852e+00 3.87485842e+01 5.12847139e+01 | -6.39405852e+00 3.87485842e+01 5.12847139e+01 12 -1.06550803e+01 -3.96678503e+01 -4.93491315e+01 | -1.06550803e+01 -3.96678503e+01 -4.93491315e+01 13 7.49488519e+00 9.00717386e+00 -3.20696086e+01 | 7.49488519e+00 9.00717386e+00 -3.20696086e+01 14 9.55425366e+00 -8.08790777e+00 3.01340262e+01 | 9.55425366e+00 -8.08790777e+00 3.01340262e+01 15 -6.39405852e+00 3.87485842e+01 5.12847139e+01 | -6.39405852e+00 3.87485842e+01 5.12847139e+01 16 -1.06550803e+01 -3.96678503e+01 -4.93491315e+01 | -1.06550803e+01 -3.96678503e+01 -4.93491315e+01 17 7.49488519e+00 9.00717386e+00 -3.20696086e+01 | 7.49488519e+00 9.00717386e+00 -3.20696086e+01 18 9.55425366e+00 -8.08790777e+00 3.01340262e+01 | 9.55425366e+00 -8.08790777e+00 3.01340262e+01 19 -6.39405852e+00 3.87485842e+01 5.12847139e+01 | -6.39405852e+00 3.87485842e+01 5.12847139e+01 20 -1.06550803e+01 -3.96678503e+01 -4.93491315e+01 | -1.06550803e+01 -3.96678503e+01 -4.93491315e+01 21 7.49488519e+00 9.00717386e+00 -3.20696086e+01 | 7.49488519e+00 9.00717386e+00 -3.20696086e+01 22 9.55425366e+00 -8.08790777e+00 3.01340262e+01 | 9.55425366e+00 -8.08790777e+00 3.01340262e+01 23 -6.39405852e+00 3.87485842e+01 5.12847139e+01 | -6.39405852e+00 3.87485842e+01 5.12847139e+01 24 -1.06550803e+01 -3.96678503e+01 -4.93491315e+01 | -1.06550803e+01 -3.96678503e+01 -4.93491315e+01 25 7.49488519e+00 9.00717386e+00 -3.20696086e+01 | 7.49488519e+00 9.00717386e+00 -3.20696086e+01 26 9.55425366e+00 -8.08790777e+00 3.01340262e+01 | 9.55425366e+00 -8.08790777e+00 3.01340262e+01 27 -6.39405852e+00 3.87485842e+01 5.12847139e+01 | -6.39405852e+00 3.87485842e+01 5.12847139e+01 28 -1.06550803e+01 -3.96678503e+01 -4.93491315e+01 | -1.06550803e+01 -3.96678503e+01 -4.93491315e+01 29 7.49488519e+00 9.00717386e+00 -3.20696086e+01 | 7.49488519e+00 9.00717386e+00 -3.20696086e+01 30 9.55425366e+00 -8.08790777e+00 3.01340262e+01 | 9.55425366e+00 -8.08790777e+00 3.01340262e+01 31 -6.39405852e+00 3.87485842e+01 5.12847139e+01 | -6.39405852e+00 3.87485842e+01 5.12847139e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 22.581629011783487 2^p V(r_1,...,r_N) = 22.581629011783516 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 3.40172790e+00 -6.99914637e+00 -2.37121449e+01 | 3.40172790e+00 -6.99914637e+00 -2.37121449e+01 1 -1.18878769e+01 1.30566053e+01 -3.17182864e+01 | -1.18878769e+01 1.30566053e+01 -3.17182864e+01 2 7.23991426e+00 -2.45399321e+01 2.72566275e+01 | 7.23991426e+00 -2.45399321e+01 2.72566275e+01 3 1.24623472e+00 1.84824731e+01 2.81738037e+01 | 1.24623472e+00 1.84824731e+01 2.81738037e+01 4 3.40172790e+00 -6.99914637e+00 -2.37121449e+01 | 3.40172790e+00 -6.99914637e+00 -2.37121449e+01 5 -1.18878769e+01 1.30566053e+01 -3.17182864e+01 | -1.18878769e+01 1.30566053e+01 -3.17182864e+01 6 7.23991426e+00 -2.45399321e+01 2.72566275e+01 | 7.23991426e+00 -2.45399321e+01 2.72566275e+01 7 1.24623472e+00 1.84824731e+01 2.81738037e+01 | 1.24623472e+00 1.84824731e+01 2.81738037e+01 8 3.40172790e+00 -6.99914637e+00 -2.37121449e+01 | 3.40172790e+00 -6.99914637e+00 -2.37121449e+01 9 -1.18878769e+01 1.30566053e+01 -3.17182864e+01 | -1.18878769e+01 1.30566053e+01 -3.17182864e+01 10 7.23991426e+00 -2.45399321e+01 2.72566275e+01 | 7.23991426e+00 -2.45399321e+01 2.72566275e+01 11 1.24623472e+00 1.84824731e+01 2.81738037e+01 | 1.24623472e+00 1.84824731e+01 2.81738037e+01 12 3.40172790e+00 -6.99914637e+00 -2.37121449e+01 | 3.40172790e+00 -6.99914637e+00 -2.37121449e+01 13 -1.18878769e+01 1.30566053e+01 -3.17182864e+01 | -1.18878769e+01 1.30566053e+01 -3.17182864e+01 14 7.23991426e+00 -2.45399321e+01 2.72566275e+01 | 7.23991426e+00 -2.45399321e+01 2.72566275e+01 15 1.24623472e+00 1.84824731e+01 2.81738037e+01 | 1.24623472e+00 1.84824731e+01 2.81738037e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 150.44351287415012 2^p V(r_1,...,r_N) = 150.44351287414997 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.40338297e+01 -4.70983852e+01 6.07963633e+01 | -8.40338297e+01 -4.70983852e+01 6.07963633e+01 1 3.30113981e+01 9.51031937e+01 4.28986565e+01 | 3.30113981e+01 9.51031937e+01 4.28986565e+01 2 5.94485036e+01 -6.99006463e+01 -1.05809571e+02 | 5.94485036e+01 -6.99006463e+01 -1.05809571e+02 3 -8.42607204e+00 2.18958378e+01 2.11455088e+00 | -8.42607204e+00 2.18958378e+01 2.11455088e+00 4 -8.40338297e+01 -4.70983852e+01 6.07963633e+01 | -8.40338297e+01 -4.70983852e+01 6.07963633e+01 5 3.30113981e+01 9.51031937e+01 4.28986565e+01 | 3.30113981e+01 9.51031937e+01 4.28986565e+01 6 5.94485036e+01 -6.99006463e+01 -1.05809571e+02 | 5.94485036e+01 -6.99006463e+01 -1.05809571e+02 7 -8.42607204e+00 2.18958378e+01 2.11455088e+00 | -8.42607204e+00 2.18958378e+01 2.11455088e+00 8 -8.40338297e+01 -4.70983852e+01 6.07963633e+01 | -8.40338297e+01 -4.70983852e+01 6.07963633e+01 9 3.30113981e+01 9.51031937e+01 4.28986565e+01 | 3.30113981e+01 9.51031937e+01 4.28986565e+01 10 5.94485036e+01 -6.99006463e+01 -1.05809571e+02 | 5.94485036e+01 -6.99006463e+01 -1.05809571e+02 11 -8.42607204e+00 2.18958378e+01 2.11455088e+00 | -8.42607204e+00 2.18958378e+01 2.11455088e+00 12 -8.40338297e+01 -4.70983852e+01 6.07963633e+01 | -8.40338297e+01 -4.70983852e+01 6.07963633e+01 13 3.30113981e+01 9.51031937e+01 4.28986565e+01 | 3.30113981e+01 9.51031937e+01 4.28986565e+01 14 5.94485036e+01 -6.99006463e+01 -1.05809571e+02 | 5.94485036e+01 -6.99006463e+01 -1.05809571e+02 15 -8.42607204e+00 2.18958378e+01 2.11455088e+00 | -8.42607204e+00 2.18958378e+01 2.11455088e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 8.230892032056953 2^p V(r_1,...,r_N) = 8.230892032056946 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 -2.56088946e+01 -2.17882170e+01 -2.24384873e+01 | -2.56088946e+01 -2.17882170e+01 -2.24384873e+01 1 1.80784838e+01 2.34151002e+01 -1.96410101e+01 | 1.80784838e+01 2.34151002e+01 -1.96410101e+01 2 2.95314453e+01 -2.57015466e+01 2.41180545e+01 | 2.95314453e+01 -2.57015466e+01 2.41180545e+01 3 -2.20010345e+01 2.40746634e+01 1.79614430e+01 | -2.20010345e+01 2.40746634e+01 1.79614430e+01 4 -2.56088946e+01 -2.17882170e+01 -2.24384873e+01 | -2.56088946e+01 -2.17882170e+01 -2.24384873e+01 5 1.80784838e+01 2.34151002e+01 -1.96410101e+01 | 1.80784838e+01 2.34151002e+01 -1.96410101e+01 6 2.95314453e+01 -2.57015466e+01 2.41180545e+01 | 2.95314453e+01 -2.57015466e+01 2.41180545e+01 7 -2.20010345e+01 2.40746634e+01 1.79614430e+01 | -2.20010345e+01 2.40746634e+01 1.79614430e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 46.40805459752316 2^p V(r_1,...,r_N) = 46.40805459752308 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 -2.12743643e+01 -2.59644675e+01 -2.75641395e+01 | -2.12743643e+01 -2.59644675e+01 -2.75641395e+01 1 1.92145743e+01 2.70610170e+01 2.29535094e+01 | 1.92145743e+01 2.70610170e+01 2.29535094e+01 2 2.67711349e+01 -4.24155424e+01 -1.39009139e+01 | 2.67711349e+01 -4.24155424e+01 -1.39009139e+01 3 -2.47113448e+01 4.13189929e+01 1.85115440e+01 | -2.47113448e+01 4.13189929e+01 1.85115440e+01 4 -2.12743643e+01 -2.59644675e+01 -2.75641395e+01 | -2.12743643e+01 -2.59644675e+01 -2.75641395e+01 5 1.92145743e+01 2.70610170e+01 2.29535094e+01 | 1.92145743e+01 2.70610170e+01 2.29535094e+01 6 2.67711349e+01 -4.24155424e+01 -1.39009139e+01 | 2.67711349e+01 -4.24155424e+01 -1.39009139e+01 7 -2.47113448e+01 4.13189929e+01 1.85115440e+01 | -2.47113448e+01 4.13189929e+01 1.85115440e+01 8 -2.12743643e+01 -2.59644675e+01 -2.75641395e+01 | -2.12743643e+01 -2.59644675e+01 -2.75641395e+01 9 1.92145743e+01 2.70610170e+01 2.29535094e+01 | 1.92145743e+01 2.70610170e+01 2.29535094e+01 10 2.67711349e+01 -4.24155424e+01 -1.39009139e+01 | 2.67711349e+01 -4.24155424e+01 -1.39009139e+01 11 -2.47113448e+01 4.13189929e+01 1.85115440e+01 | -2.47113448e+01 4.13189929e+01 1.85115440e+01 12 -2.12743643e+01 -2.59644675e+01 -2.75641395e+01 | -2.12743643e+01 -2.59644675e+01 -2.75641395e+01 13 1.92145743e+01 2.70610170e+01 2.29535094e+01 | 1.92145743e+01 2.70610170e+01 2.29535094e+01 14 2.67711349e+01 -4.24155424e+01 -1.39009139e+01 | 2.67711349e+01 -4.24155424e+01 -1.39009139e+01 15 -2.47113448e+01 4.13189929e+01 1.85115440e+01 | -2.47113448e+01 4.13189929e+01 1.85115440e+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)) = -8.429363368224802 2^p V(r_1,...,r_N) = -8.42936336822481 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 -1.65748869e+01 8.57748646e+00 -9.31516147e+00 | -1.65748869e+01 8.57748646e+00 -9.31516147e+00 1 1.64003921e+01 -1.08677526e+01 -7.44670103e+00 | 1.64003921e+01 -1.08677526e+01 -7.44670103e+00 2 1.40056763e+01 -3.82628360e+00 1.03257610e+01 | 1.40056763e+01 -3.82628360e+00 1.03257610e+01 3 -1.38311815e+01 6.11654972e+00 6.43610151e+00 | -1.38311815e+01 6.11654972e+00 6.43610151e+00 4 -1.65748869e+01 8.57748646e+00 -9.31516147e+00 | -1.65748869e+01 8.57748646e+00 -9.31516147e+00 5 1.64003921e+01 -1.08677526e+01 -7.44670103e+00 | 1.64003921e+01 -1.08677526e+01 -7.44670103e+00 6 1.40056763e+01 -3.82628360e+00 1.03257610e+01 | 1.40056763e+01 -3.82628360e+00 1.03257610e+01 7 -1.38311815e+01 6.11654972e+00 6.43610151e+00 | -1.38311815e+01 6.11654972e+00 6.43610151e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 97.94972480055618 2^p V(r_1,...,r_N) = 97.9497248005562 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 -1.35247112e+02 -1.15397791e+02 -2.95158706e+01 | -1.35247112e+02 -1.15397791e+02 -2.95158706e+01 1 9.36664056e+01 1.18676408e+02 -5.69196871e+01 | 9.36664056e+01 1.18676408e+02 -5.69196871e+01 2 6.77778695e+01 -3.68105111e+01 7.27556724e+01 | 6.77778695e+01 -3.68105111e+01 7.27556724e+01 3 -2.61971633e+01 3.35318946e+01 1.36798853e+01 | -2.61971633e+01 3.35318946e+01 1.36798853e+01 4 -1.35247112e+02 -1.15397791e+02 -2.95158706e+01 | -1.35247112e+02 -1.15397791e+02 -2.95158706e+01 5 9.36664056e+01 1.18676408e+02 -5.69196871e+01 | 9.36664056e+01 1.18676408e+02 -5.69196871e+01 6 6.77778695e+01 -3.68105111e+01 7.27556724e+01 | 6.77778695e+01 -3.68105111e+01 7.27556724e+01 7 -2.61971633e+01 3.35318946e+01 1.36798853e+01 | -2.61971633e+01 3.35318946e+01 1.36798853e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Pt, PBC = TTT (Configuration in file "config-NiPt-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)) = -12.209278322722243 2^p V(r_1,...,r_N) = -12.209278322722364 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 -5.53509512e+00 6.35714518e+00 7.67504759e+00 | -5.53509512e+00 6.35714518e+00 7.67504759e+00 1 -1.05659104e+01 -5.65332970e+00 -8.48978780e+00 | -1.05659104e+01 -5.65332970e+00 -8.48978780e+00 2 8.76348511e-01 2.99769188e+00 -8.75550081e+00 | 8.76348511e-01 2.99769188e+00 -8.75550081e+00 3 1.52246570e+01 -3.70150736e+00 9.57024103e+00 | 1.52246570e+01 -3.70150736e+00 9.57024103e+00 4 -5.53509512e+00 6.35714518e+00 7.67504759e+00 | -5.53509512e+00 6.35714518e+00 7.67504759e+00 5 -1.05659104e+01 -5.65332970e+00 -8.48978780e+00 | -1.05659104e+01 -5.65332970e+00 -8.48978780e+00 6 8.76348511e-01 2.99769188e+00 -8.75550081e+00 | 8.76348511e-01 2.99769188e+00 -8.75550081e+00 7 1.52246570e+01 -3.70150736e+00 9.57024103e+00 | 1.52246570e+01 -3.70150736e+00 9.57024103e+00 8 -5.53509512e+00 6.35714518e+00 7.67504759e+00 | -5.53509512e+00 6.35714518e+00 7.67504759e+00 9 -1.05659104e+01 -5.65332970e+00 -8.48978780e+00 | -1.05659104e+01 -5.65332970e+00 -8.48978780e+00 10 8.76348511e-01 2.99769188e+00 -8.75550081e+00 | 8.76348511e-01 2.99769188e+00 -8.75550081e+00 11 1.52246570e+01 -3.70150736e+00 9.57024103e+00 | 1.52246570e+01 -3.70150736e+00 9.57024103e+00 12 -5.53509512e+00 6.35714518e+00 7.67504759e+00 | -5.53509512e+00 6.35714518e+00 7.67504759e+00 13 -1.05659104e+01 -5.65332970e+00 -8.48978780e+00 | -1.05659104e+01 -5.65332970e+00 -8.48978780e+00 14 8.76348511e-01 2.99769188e+00 -8.75550081e+00 | 8.76348511e-01 2.99769188e+00 -8.75550081e+00 15 1.52246570e+01 -3.70150736e+00 9.57024103e+00 | 1.52246570e+01 -3.70150736e+00 9.57024103e+00 16 -5.53509512e+00 6.35714518e+00 7.67504759e+00 | -5.53509512e+00 6.35714518e+00 7.67504759e+00 17 -1.05659104e+01 -5.65332970e+00 -8.48978780e+00 | -1.05659104e+01 -5.65332970e+00 -8.48978780e+00 18 8.76348511e-01 2.99769188e+00 -8.75550081e+00 | 8.76348511e-01 2.99769188e+00 -8.75550081e+00 19 1.52246570e+01 -3.70150736e+00 9.57024103e+00 | 1.52246570e+01 -3.70150736e+00 9.57024103e+00 20 -5.53509512e+00 6.35714518e+00 7.67504759e+00 | -5.53509512e+00 6.35714518e+00 7.67504759e+00 21 -1.05659104e+01 -5.65332970e+00 -8.48978780e+00 | -1.05659104e+01 -5.65332970e+00 -8.48978780e+00 22 8.76348511e-01 2.99769188e+00 -8.75550081e+00 | 8.76348511e-01 2.99769188e+00 -8.75550081e+00 23 1.52246570e+01 -3.70150736e+00 9.57024103e+00 | 1.52246570e+01 -3.70150736e+00 9.57024103e+00 24 -5.53509512e+00 6.35714518e+00 7.67504759e+00 | -5.53509512e+00 6.35714518e+00 7.67504759e+00 25 -1.05659104e+01 -5.65332970e+00 -8.48978780e+00 | -1.05659104e+01 -5.65332970e+00 -8.48978780e+00 26 8.76348511e-01 2.99769188e+00 -8.75550081e+00 | 8.76348511e-01 2.99769188e+00 -8.75550081e+00 27 1.52246570e+01 -3.70150736e+00 9.57024103e+00 | 1.52246570e+01 -3.70150736e+00 9.57024103e+00 28 -5.53509512e+00 6.35714518e+00 7.67504759e+00 | -5.53509512e+00 6.35714518e+00 7.67504759e+00 29 -1.05659104e+01 -5.65332970e+00 -8.48978780e+00 | -1.05659104e+01 -5.65332970e+00 -8.48978780e+00 30 8.76348511e-01 2.99769188e+00 -8.75550081e+00 | 8.76348511e-01 2.99769188e+00 -8.75550081e+00 31 1.52246570e+01 -3.70150736e+00 9.57024103e+00 | 1.52246570e+01 -3.70150736e+00 9.57024103e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Pt, PBC = TTF (Configuration in file "config-NiPt-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)) = -19.36903124303619 2^p V(r_1,...,r_N) = -19.36903124303617 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 2.40026479e+01 -1.79542549e+01 -1.88916235e+01 | 2.40026479e+01 -1.79542549e+01 -1.88916235e+01 1 -1.38762826e+01 9.74392195e+00 -1.88767782e+01 | -1.38762826e+01 9.74392195e+00 -1.88767782e+01 2 -2.33809828e+00 1.30322266e+01 1.06575215e+01 | -2.33809828e+00 1.30322266e+01 1.06575215e+01 3 -7.78826698e+00 -4.82189367e+00 2.71108802e+01 | -7.78826698e+00 -4.82189367e+00 2.71108802e+01 4 2.40026479e+01 -1.79542549e+01 -1.88916235e+01 | 2.40026479e+01 -1.79542549e+01 -1.88916235e+01 5 -1.38762826e+01 9.74392195e+00 -1.88767782e+01 | -1.38762826e+01 9.74392195e+00 -1.88767782e+01 6 -2.33809828e+00 1.30322266e+01 1.06575215e+01 | -2.33809828e+00 1.30322266e+01 1.06575215e+01 7 -7.78826698e+00 -4.82189367e+00 2.71108802e+01 | -7.78826698e+00 -4.82189367e+00 2.71108802e+01 8 2.40026479e+01 -1.79542549e+01 -1.88916235e+01 | 2.40026479e+01 -1.79542549e+01 -1.88916235e+01 9 -1.38762826e+01 9.74392195e+00 -1.88767782e+01 | -1.38762826e+01 9.74392195e+00 -1.88767782e+01 10 -2.33809828e+00 1.30322266e+01 1.06575215e+01 | -2.33809828e+00 1.30322266e+01 1.06575215e+01 11 -7.78826698e+00 -4.82189367e+00 2.71108802e+01 | -7.78826698e+00 -4.82189367e+00 2.71108802e+01 12 2.40026479e+01 -1.79542549e+01 -1.88916235e+01 | 2.40026479e+01 -1.79542549e+01 -1.88916235e+01 13 -1.38762826e+01 9.74392195e+00 -1.88767782e+01 | -1.38762826e+01 9.74392195e+00 -1.88767782e+01 14 -2.33809828e+00 1.30322266e+01 1.06575215e+01 | -2.33809828e+00 1.30322266e+01 1.06575215e+01 15 -7.78826698e+00 -4.82189367e+00 2.71108802e+01 | -7.78826698e+00 -4.82189367e+00 2.71108802e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Pt, PBC = TFT (Configuration in file "config-NiPt-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)) = 60.02880909371705 2^p V(r_1,...,r_N) = 60.02880909371715 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 1.91618585e+01 -3.13840418e+01 3.00843058e+01 | 1.91618585e+01 -3.13840418e+01 3.00843058e+01 1 -1.42832615e+01 1.57563017e+01 -1.92839966e+01 | -1.42832615e+01 1.57563017e+01 -1.92839966e+01 2 5.69382473e+00 -2.67363076e+01 1.88540406e+01 | 5.69382473e+00 -2.67363076e+01 1.88540406e+01 3 -1.05724217e+01 4.23640476e+01 -2.96543498e+01 | -1.05724217e+01 4.23640476e+01 -2.96543498e+01 4 1.91618585e+01 -3.13840418e+01 3.00843058e+01 | 1.91618585e+01 -3.13840418e+01 3.00843058e+01 5 -1.42832615e+01 1.57563017e+01 -1.92839966e+01 | -1.42832615e+01 1.57563017e+01 -1.92839966e+01 6 5.69382473e+00 -2.67363076e+01 1.88540406e+01 | 5.69382473e+00 -2.67363076e+01 1.88540406e+01 7 -1.05724217e+01 4.23640476e+01 -2.96543498e+01 | -1.05724217e+01 4.23640476e+01 -2.96543498e+01 8 1.91618585e+01 -3.13840418e+01 3.00843058e+01 | 1.91618585e+01 -3.13840418e+01 3.00843058e+01 9 -1.42832615e+01 1.57563017e+01 -1.92839966e+01 | -1.42832615e+01 1.57563017e+01 -1.92839966e+01 10 5.69382473e+00 -2.67363076e+01 1.88540406e+01 | 5.69382473e+00 -2.67363076e+01 1.88540406e+01 11 -1.05724217e+01 4.23640476e+01 -2.96543498e+01 | -1.05724217e+01 4.23640476e+01 -2.96543498e+01 12 1.91618585e+01 -3.13840418e+01 3.00843058e+01 | 1.91618585e+01 -3.13840418e+01 3.00843058e+01 13 -1.42832615e+01 1.57563017e+01 -1.92839966e+01 | -1.42832615e+01 1.57563017e+01 -1.92839966e+01 14 5.69382473e+00 -2.67363076e+01 1.88540406e+01 | 5.69382473e+00 -2.67363076e+01 1.88540406e+01 15 -1.05724217e+01 4.23640476e+01 -2.96543498e+01 | -1.05724217e+01 4.23640476e+01 -2.96543498e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Pt, PBC = TFF (Configuration in file "config-NiPt-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)) = -7.394127870504094 2^p V(r_1,...,r_N) = -7.394127870504082 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 -2.89736788e+00 -2.86901830e+00 -1.02700483e+01 | -2.89736788e+00 -2.86901830e+00 -1.02700483e+01 1 -1.67267115e+01 6.73252320e+00 -1.98091299e+01 | -1.67267115e+01 6.73252320e+00 -1.98091299e+01 2 1.17195054e+01 5.89414000e+00 1.05370817e+01 | 1.17195054e+01 5.89414000e+00 1.05370817e+01 3 7.90457393e+00 -9.75764490e+00 1.95420965e+01 | 7.90457393e+00 -9.75764490e+00 1.95420965e+01 4 -2.89736788e+00 -2.86901830e+00 -1.02700483e+01 | -2.89736788e+00 -2.86901830e+00 -1.02700483e+01 5 -1.67267115e+01 6.73252320e+00 -1.98091299e+01 | -1.67267115e+01 6.73252320e+00 -1.98091299e+01 6 1.17195054e+01 5.89414000e+00 1.05370817e+01 | 1.17195054e+01 5.89414000e+00 1.05370817e+01 7 7.90457393e+00 -9.75764490e+00 1.95420965e+01 | 7.90457393e+00 -9.75764490e+00 1.95420965e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Pt, PBC = FTT (Configuration in file "config-NiPt-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)) = 36.752327533055585 2^p V(r_1,...,r_N) = 36.75232753305558 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 -5.86260025e+00 -1.23603751e+00 -1.20070803e+01 | -5.86260025e+00 -1.23603751e+00 -1.20070803e+01 1 -6.26321275e-01 2.31777851e+01 3.66252243e+01 | -6.26321275e-01 2.31777851e+01 3.66252243e+01 2 1.43407279e+01 -2.60534624e+01 -3.86750255e+01 | 1.43407279e+01 -2.60534624e+01 -3.86750255e+01 3 -7.85180642e+00 4.11171480e+00 1.40568815e+01 | -7.85180642e+00 4.11171480e+00 1.40568815e+01 4 -5.86260025e+00 -1.23603751e+00 -1.20070803e+01 | -5.86260025e+00 -1.23603751e+00 -1.20070803e+01 5 -6.26321275e-01 2.31777851e+01 3.66252243e+01 | -6.26321275e-01 2.31777851e+01 3.66252243e+01 6 1.43407279e+01 -2.60534624e+01 -3.86750255e+01 | 1.43407279e+01 -2.60534624e+01 -3.86750255e+01 7 -7.85180642e+00 4.11171480e+00 1.40568815e+01 | -7.85180642e+00 4.11171480e+00 1.40568815e+01 8 -5.86260025e+00 -1.23603751e+00 -1.20070803e+01 | -5.86260025e+00 -1.23603751e+00 -1.20070803e+01 9 -6.26321275e-01 2.31777851e+01 3.66252243e+01 | -6.26321275e-01 2.31777851e+01 3.66252243e+01 10 1.43407279e+01 -2.60534624e+01 -3.86750255e+01 | 1.43407279e+01 -2.60534624e+01 -3.86750255e+01 11 -7.85180642e+00 4.11171480e+00 1.40568815e+01 | -7.85180642e+00 4.11171480e+00 1.40568815e+01 12 -5.86260025e+00 -1.23603751e+00 -1.20070803e+01 | -5.86260025e+00 -1.23603751e+00 -1.20070803e+01 13 -6.26321275e-01 2.31777851e+01 3.66252243e+01 | -6.26321275e-01 2.31777851e+01 3.66252243e+01 14 1.43407279e+01 -2.60534624e+01 -3.86750255e+01 | 1.43407279e+01 -2.60534624e+01 -3.86750255e+01 15 -7.85180642e+00 4.11171480e+00 1.40568815e+01 | -7.85180642e+00 4.11171480e+00 1.40568815e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Pt, PBC = FTF (Configuration in file "config-NiPt-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)) = -7.300189567645532 2^p V(r_1,...,r_N) = -7.30018956764553 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 3.11496140e+01 1.89955684e+01 1.63116682e+01 | 3.11496140e+01 1.89955684e+01 1.63116682e+01 1 -7.90653581e+00 1.45511094e+01 -4.85139718e+01 | -7.90653581e+00 1.45511094e+01 -4.85139718e+01 2 -2.37805593e+01 -3.57481130e+01 3.35279600e+01 | -2.37805593e+01 -3.57481130e+01 3.35279600e+01 3 5.37481116e-01 2.20143517e+00 -1.32565646e+00 | 5.37481116e-01 2.20143517e+00 -1.32565646e+00 4 3.11496140e+01 1.89955684e+01 1.63116682e+01 | 3.11496140e+01 1.89955684e+01 1.63116682e+01 5 -7.90653581e+00 1.45511094e+01 -4.85139718e+01 | -7.90653581e+00 1.45511094e+01 -4.85139718e+01 6 -2.37805593e+01 -3.57481130e+01 3.35279600e+01 | -2.37805593e+01 -3.57481130e+01 3.35279600e+01 7 5.37481116e-01 2.20143517e+00 -1.32565646e+00 | 5.37481116e-01 2.20143517e+00 -1.32565646e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Pt, PBC = FFT (Configuration in file "config-NiPt-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)) = -0.13855139013129292 2^p V(r_1,...,r_N) = -0.1385513901312938 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 -1.19519858e+01 -4.81795339e+00 4.23921620e+00 | -1.19519858e+01 -4.81795339e+00 4.23921620e+00 1 6.36675756e+00 1.31228340e+01 2.48993814e+00 | 6.36675756e+00 1.31228340e+01 2.48993814e+00 2 2.80069538e+01 -2.76089560e+01 6.84611758e+00 | 2.80069538e+01 -2.76089560e+01 6.84611758e+00 3 -2.24217256e+01 1.93040754e+01 -1.35752719e+01 | -2.24217256e+01 1.93040754e+01 -1.35752719e+01 4 -1.19519858e+01 -4.81795339e+00 4.23921620e+00 | -1.19519858e+01 -4.81795339e+00 4.23921620e+00 5 6.36675756e+00 1.31228340e+01 2.48993814e+00 | 6.36675756e+00 1.31228340e+01 2.48993814e+00 6 2.80069538e+01 -2.76089560e+01 6.84611758e+00 | 2.80069538e+01 -2.76089560e+01 6.84611758e+00 7 -2.24217256e+01 1.93040754e+01 -1.35752719e+01 | -2.24217256e+01 1.93040754e+01 -1.35752719e+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. === Verification check vc-periodicity-support end (2021-02-09 22:29:59) ===