!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_000 Supported species : Al Sm random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5406.833889721919 2^p V(r_1,...,r_N) = -5406.833889722062 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 -8.74358072e+01 1.01982407e+02 1.91450364e+01 | -8.74358072e+01 1.01982407e+02 1.91450364e+01 1 1.36539592e+02 -1.10125742e+02 -2.39314604e+01 | 1.36539592e+02 -1.10125742e+02 -2.39314604e+01 2 3.87707783e+01 6.96212821e+01 4.27227338e+01 | 3.87707783e+01 6.96212821e+01 4.27227338e+01 3 -8.78745630e+01 -6.14779474e+01 -3.79363098e+01 | -8.78745630e+01 -6.14779474e+01 -3.79363098e+01 4 -8.74358072e+01 1.01982407e+02 1.91450364e+01 | -8.74358072e+01 1.01982407e+02 1.91450364e+01 5 1.36539592e+02 -1.10125742e+02 -2.39314604e+01 | 1.36539592e+02 -1.10125742e+02 -2.39314604e+01 6 3.87707783e+01 6.96212821e+01 4.27227338e+01 | 3.87707783e+01 6.96212821e+01 4.27227338e+01 7 -8.78745630e+01 -6.14779474e+01 -3.79363098e+01 | -8.78745630e+01 -6.14779474e+01 -3.79363098e+01 8 -8.74358072e+01 1.01982407e+02 1.91450364e+01 | -8.74358072e+01 1.01982407e+02 1.91450364e+01 9 1.36539592e+02 -1.10125742e+02 -2.39314604e+01 | 1.36539592e+02 -1.10125742e+02 -2.39314604e+01 10 3.87707783e+01 6.96212821e+01 4.27227338e+01 | 3.87707783e+01 6.96212821e+01 4.27227338e+01 11 -8.78745630e+01 -6.14779474e+01 -3.79363098e+01 | -8.78745630e+01 -6.14779474e+01 -3.79363098e+01 12 -8.74358072e+01 1.01982407e+02 1.91450364e+01 | -8.74358072e+01 1.01982407e+02 1.91450364e+01 13 1.36539592e+02 -1.10125742e+02 -2.39314604e+01 | 1.36539592e+02 -1.10125742e+02 -2.39314604e+01 14 3.87707783e+01 6.96212821e+01 4.27227338e+01 | 3.87707783e+01 6.96212821e+01 4.27227338e+01 15 -8.78745630e+01 -6.14779474e+01 -3.79363098e+01 | -8.78745630e+01 -6.14779474e+01 -3.79363098e+01 16 -8.74358072e+01 1.01982407e+02 1.91450364e+01 | -8.74358072e+01 1.01982407e+02 1.91450364e+01 17 1.36539592e+02 -1.10125742e+02 -2.39314604e+01 | 1.36539592e+02 -1.10125742e+02 -2.39314604e+01 18 3.87707783e+01 6.96212821e+01 4.27227338e+01 | 3.87707783e+01 6.96212821e+01 4.27227338e+01 19 -8.78745630e+01 -6.14779474e+01 -3.79363098e+01 | -8.78745630e+01 -6.14779474e+01 -3.79363098e+01 20 -8.74358072e+01 1.01982407e+02 1.91450364e+01 | -8.74358072e+01 1.01982407e+02 1.91450364e+01 21 1.36539592e+02 -1.10125742e+02 -2.39314604e+01 | 1.36539592e+02 -1.10125742e+02 -2.39314604e+01 22 3.87707783e+01 6.96212821e+01 4.27227338e+01 | 3.87707783e+01 6.96212821e+01 4.27227338e+01 23 -8.78745630e+01 -6.14779474e+01 -3.79363098e+01 | -8.78745630e+01 -6.14779474e+01 -3.79363098e+01 24 -8.74358072e+01 1.01982407e+02 1.91450364e+01 | -8.74358072e+01 1.01982407e+02 1.91450364e+01 25 1.36539592e+02 -1.10125742e+02 -2.39314604e+01 | 1.36539592e+02 -1.10125742e+02 -2.39314604e+01 26 3.87707783e+01 6.96212821e+01 4.27227338e+01 | 3.87707783e+01 6.96212821e+01 4.27227338e+01 27 -8.78745630e+01 -6.14779474e+01 -3.79363098e+01 | -8.78745630e+01 -6.14779474e+01 -3.79363098e+01 28 -8.74358072e+01 1.01982407e+02 1.91450364e+01 | -8.74358072e+01 1.01982407e+02 1.91450364e+01 29 1.36539592e+02 -1.10125742e+02 -2.39314604e+01 | 1.36539592e+02 -1.10125742e+02 -2.39314604e+01 30 3.87707783e+01 6.96212821e+01 4.27227338e+01 | 3.87707783e+01 6.96212821e+01 4.27227338e+01 31 -8.78745630e+01 -6.14779474e+01 -3.79363098e+01 | -8.78745630e+01 -6.14779474e+01 -3.79363098e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 188.7829582732882 2^p V(r_1,...,r_N) = 188.78295827328787 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 1.01494638e+01 2.14932773e+01 -2.82422965e+01 | 1.01494638e+01 2.14932773e+01 -2.82422965e+01 1 -1.33334804e+01 -9.80142420e+00 -2.84124794e+01 | -1.33334804e+01 -9.80142420e+00 -2.84124794e+01 2 -1.00470199e+01 -8.03004142e+00 2.57940737e+01 | -1.00470199e+01 -8.03004142e+00 2.57940737e+01 3 1.32310365e+01 -3.66181170e+00 3.08607023e+01 | 1.32310365e+01 -3.66181170e+00 3.08607023e+01 4 1.01494638e+01 2.14932773e+01 -2.82422965e+01 | 1.01494638e+01 2.14932773e+01 -2.82422965e+01 5 -1.33334804e+01 -9.80142420e+00 -2.84124794e+01 | -1.33334804e+01 -9.80142420e+00 -2.84124794e+01 6 -1.00470199e+01 -8.03004142e+00 2.57940737e+01 | -1.00470199e+01 -8.03004142e+00 2.57940737e+01 7 1.32310365e+01 -3.66181170e+00 3.08607023e+01 | 1.32310365e+01 -3.66181170e+00 3.08607023e+01 8 1.01494638e+01 2.14932773e+01 -2.82422965e+01 | 1.01494638e+01 2.14932773e+01 -2.82422965e+01 9 -1.33334804e+01 -9.80142420e+00 -2.84124794e+01 | -1.33334804e+01 -9.80142420e+00 -2.84124794e+01 10 -1.00470199e+01 -8.03004142e+00 2.57940737e+01 | -1.00470199e+01 -8.03004142e+00 2.57940737e+01 11 1.32310365e+01 -3.66181170e+00 3.08607023e+01 | 1.32310365e+01 -3.66181170e+00 3.08607023e+01 12 1.01494638e+01 2.14932773e+01 -2.82422965e+01 | 1.01494638e+01 2.14932773e+01 -2.82422965e+01 13 -1.33334804e+01 -9.80142420e+00 -2.84124794e+01 | -1.33334804e+01 -9.80142420e+00 -2.84124794e+01 14 -1.00470199e+01 -8.03004142e+00 2.57940737e+01 | -1.00470199e+01 -8.03004142e+00 2.57940737e+01 15 1.32310365e+01 -3.66181170e+00 3.08607023e+01 | 1.32310365e+01 -3.66181170e+00 3.08607023e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 188.9404570151293 2^p V(r_1,...,r_N) = 188.94045701512908 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 1.00186778e+01 -2.29586574e+01 -1.02387771e+01 | 1.00186778e+01 -2.29586574e+01 -1.02387771e+01 1 -1.42589805e+01 2.93183050e+01 -6.07081077e+00 | -1.42589805e+01 2.93183050e+01 -6.07081077e+00 2 -1.34253774e+01 -2.78713007e+01 6.94388247e+00 | -1.34253774e+01 -2.78713007e+01 6.94388247e+00 3 1.76656801e+01 2.15116532e+01 9.36570539e+00 | 1.76656801e+01 2.15116532e+01 9.36570539e+00 4 1.00186778e+01 -2.29586574e+01 -1.02387771e+01 | 1.00186778e+01 -2.29586574e+01 -1.02387771e+01 5 -1.42589805e+01 2.93183050e+01 -6.07081077e+00 | -1.42589805e+01 2.93183050e+01 -6.07081077e+00 6 -1.34253774e+01 -2.78713007e+01 6.94388247e+00 | -1.34253774e+01 -2.78713007e+01 6.94388247e+00 7 1.76656801e+01 2.15116532e+01 9.36570539e+00 | 1.76656801e+01 2.15116532e+01 9.36570539e+00 8 1.00186778e+01 -2.29586574e+01 -1.02387771e+01 | 1.00186778e+01 -2.29586574e+01 -1.02387771e+01 9 -1.42589805e+01 2.93183050e+01 -6.07081077e+00 | -1.42589805e+01 2.93183050e+01 -6.07081077e+00 10 -1.34253774e+01 -2.78713007e+01 6.94388247e+00 | -1.34253774e+01 -2.78713007e+01 6.94388247e+00 11 1.76656801e+01 2.15116532e+01 9.36570539e+00 | 1.76656801e+01 2.15116532e+01 9.36570539e+00 12 1.00186778e+01 -2.29586574e+01 -1.02387771e+01 | 1.00186778e+01 -2.29586574e+01 -1.02387771e+01 13 -1.42589805e+01 2.93183050e+01 -6.07081077e+00 | -1.42589805e+01 2.93183050e+01 -6.07081077e+00 14 -1.34253774e+01 -2.78713007e+01 6.94388247e+00 | -1.34253774e+01 -2.78713007e+01 6.94388247e+00 15 1.76656801e+01 2.15116532e+01 9.36570539e+00 | 1.76656801e+01 2.15116532e+01 9.36570539e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 27.56710941294285 2^p V(r_1,...,r_N) = 27.56710941294285 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 -4.69600159e+00 -2.06834237e+01 -2.22147999e+01 | -4.69600159e+00 -2.06834237e+01 -2.22147999e+01 1 4.62764050e+00 1.39859870e+01 -1.62668891e+01 | 4.62764050e+00 1.39859870e+01 -1.62668891e+01 2 1.52393021e+01 -2.28026374e+01 1.74630246e+01 | 1.52393021e+01 -2.28026374e+01 1.74630246e+01 3 -1.51709410e+01 2.95000741e+01 2.10186644e+01 | -1.51709410e+01 2.95000741e+01 2.10186644e+01 4 -4.69600159e+00 -2.06834237e+01 -2.22147999e+01 | -4.69600159e+00 -2.06834237e+01 -2.22147999e+01 5 4.62764050e+00 1.39859870e+01 -1.62668891e+01 | 4.62764050e+00 1.39859870e+01 -1.62668891e+01 6 1.52393021e+01 -2.28026374e+01 1.74630246e+01 | 1.52393021e+01 -2.28026374e+01 1.74630246e+01 7 -1.51709410e+01 2.95000741e+01 2.10186644e+01 | -1.51709410e+01 2.95000741e+01 2.10186644e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 186.28756644563322 2^p V(r_1,...,r_N) = 186.28756644563236 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 -1.84851091e+01 -4.90326891e+00 -5.58765229e+00 | -1.84851091e+01 -4.90326891e+00 -5.58765229e+00 1 1.55952222e+01 -1.21614944e+01 9.97099850e+00 | 1.55952222e+01 -1.21614944e+01 9.97099850e+00 2 2.92617386e+01 1.63770017e+01 -1.39019682e+01 | 2.92617386e+01 1.63770017e+01 -1.39019682e+01 3 -2.63718517e+01 6.87761625e-01 9.51862200e+00 | -2.63718517e+01 6.87761625e-01 9.51862200e+00 4 -1.84851091e+01 -4.90326891e+00 -5.58765229e+00 | -1.84851091e+01 -4.90326891e+00 -5.58765229e+00 5 1.55952222e+01 -1.21614944e+01 9.97099850e+00 | 1.55952222e+01 -1.21614944e+01 9.97099850e+00 6 2.92617386e+01 1.63770017e+01 -1.39019682e+01 | 2.92617386e+01 1.63770017e+01 -1.39019682e+01 7 -2.63718517e+01 6.87761625e-01 9.51862200e+00 | -2.63718517e+01 6.87761625e-01 9.51862200e+00 8 -1.84851091e+01 -4.90326891e+00 -5.58765229e+00 | -1.84851091e+01 -4.90326891e+00 -5.58765229e+00 9 1.55952222e+01 -1.21614944e+01 9.97099850e+00 | 1.55952222e+01 -1.21614944e+01 9.97099850e+00 10 2.92617386e+01 1.63770017e+01 -1.39019682e+01 | 2.92617386e+01 1.63770017e+01 -1.39019682e+01 11 -2.63718517e+01 6.87761625e-01 9.51862200e+00 | -2.63718517e+01 6.87761625e-01 9.51862200e+00 12 -1.84851091e+01 -4.90326891e+00 -5.58765229e+00 | -1.84851091e+01 -4.90326891e+00 -5.58765229e+00 13 1.55952222e+01 -1.21614944e+01 9.97099850e+00 | 1.55952222e+01 -1.21614944e+01 9.97099850e+00 14 2.92617386e+01 1.63770017e+01 -1.39019682e+01 | 2.92617386e+01 1.63770017e+01 -1.39019682e+01 15 -2.63718517e+01 6.87761625e-01 9.51862200e+00 | -2.63718517e+01 6.87761625e-01 9.51862200e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31.39699734832275 2^p V(r_1,...,r_N) = 31.396997348322756 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 -2.70972484e+01 1.35293742e+00 -2.48117960e+01 | -2.70972484e+01 1.35293742e+00 -2.48117960e+01 1 1.73688746e+01 2.60544898e+00 -2.00743441e+01 | 1.73688746e+01 2.60544898e+00 -2.00743441e+01 2 2.88072171e+01 3.24598778e+00 2.58700033e+01 | 2.88072171e+01 3.24598778e+00 2.58700033e+01 3 -1.90788433e+01 -7.20437418e+00 1.90161368e+01 | -1.90788433e+01 -7.20437418e+00 1.90161368e+01 4 -2.70972484e+01 1.35293742e+00 -2.48117960e+01 | -2.70972484e+01 1.35293742e+00 -2.48117960e+01 5 1.73688746e+01 2.60544898e+00 -2.00743441e+01 | 1.73688746e+01 2.60544898e+00 -2.00743441e+01 6 2.88072171e+01 3.24598778e+00 2.58700033e+01 | 2.88072171e+01 3.24598778e+00 2.58700033e+01 7 -1.90788433e+01 -7.20437418e+00 1.90161368e+01 | -1.90788433e+01 -7.20437418e+00 1.90161368e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 52.646253490914816 2^p V(r_1,...,r_N) = 52.64625349091489 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 -2.94883057e+01 -2.58858684e+01 1.39401988e+01 | -2.94883057e+01 -2.58858684e+01 1.39401988e+01 1 2.76110476e+01 2.52401809e+01 -1.21919175e+01 | 2.76110476e+01 2.52401809e+01 -1.21919175e+01 2 3.98818147e+01 -3.02936481e+01 -5.84342638e+00 | 3.98818147e+01 -3.02936481e+01 -5.84342638e+00 3 -3.80045566e+01 3.09393356e+01 4.09514500e+00 | -3.80045566e+01 3.09393356e+01 4.09514500e+00 4 -2.94883057e+01 -2.58858684e+01 1.39401988e+01 | -2.94883057e+01 -2.58858684e+01 1.39401988e+01 5 2.76110476e+01 2.52401809e+01 -1.21919175e+01 | 2.76110476e+01 2.52401809e+01 -1.21919175e+01 6 3.98818147e+01 -3.02936481e+01 -5.84342638e+00 | 3.98818147e+01 -3.02936481e+01 -5.84342638e+00 7 -3.80045566e+01 3.09393356e+01 4.09514500e+00 | -3.80045566e+01 3.09393356e+01 4.09514500e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = TTT (Configuration in file "config-Sm-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)) = 1211.9175245244032 2^p V(r_1,...,r_N) = 1211.9175245244132 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 -2.48985394e+01 -5.17382800e+01 -6.51493437e+01 | -2.48985394e+01 -5.17382800e+01 -6.51493437e+01 1 3.04416949e+01 1.36022194e+01 -5.04258250e+01 | 3.04416949e+01 1.36022194e+01 -5.04258250e+01 2 2.56959620e+01 -1.39914282e+01 4.27623636e+01 | 2.56959620e+01 -1.39914282e+01 4.27623636e+01 3 -3.12391175e+01 5.21274888e+01 7.28128051e+01 | -3.12391175e+01 5.21274888e+01 7.28128051e+01 4 -2.48985394e+01 -5.17382800e+01 -6.51493437e+01 | -2.48985394e+01 -5.17382800e+01 -6.51493437e+01 5 3.04416949e+01 1.36022194e+01 -5.04258250e+01 | 3.04416949e+01 1.36022194e+01 -5.04258250e+01 6 2.56959620e+01 -1.39914282e+01 4.27623636e+01 | 2.56959620e+01 -1.39914282e+01 4.27623636e+01 7 -3.12391175e+01 5.21274888e+01 7.28128051e+01 | -3.12391175e+01 5.21274888e+01 7.28128051e+01 8 -2.48985394e+01 -5.17382800e+01 -6.51493437e+01 | -2.48985394e+01 -5.17382800e+01 -6.51493437e+01 9 3.04416949e+01 1.36022194e+01 -5.04258250e+01 | 3.04416949e+01 1.36022194e+01 -5.04258250e+01 10 2.56959620e+01 -1.39914282e+01 4.27623636e+01 | 2.56959620e+01 -1.39914282e+01 4.27623636e+01 11 -3.12391175e+01 5.21274888e+01 7.28128051e+01 | -3.12391175e+01 5.21274888e+01 7.28128051e+01 12 -2.48985394e+01 -5.17382800e+01 -6.51493437e+01 | -2.48985394e+01 -5.17382800e+01 -6.51493437e+01 13 3.04416949e+01 1.36022194e+01 -5.04258250e+01 | 3.04416949e+01 1.36022194e+01 -5.04258250e+01 14 2.56959620e+01 -1.39914282e+01 4.27623636e+01 | 2.56959620e+01 -1.39914282e+01 4.27623636e+01 15 -3.12391175e+01 5.21274888e+01 7.28128051e+01 | -3.12391175e+01 5.21274888e+01 7.28128051e+01 16 -2.48985394e+01 -5.17382800e+01 -6.51493437e+01 | -2.48985394e+01 -5.17382800e+01 -6.51493437e+01 17 3.04416949e+01 1.36022194e+01 -5.04258250e+01 | 3.04416949e+01 1.36022194e+01 -5.04258250e+01 18 2.56959620e+01 -1.39914282e+01 4.27623636e+01 | 2.56959620e+01 -1.39914282e+01 4.27623636e+01 19 -3.12391175e+01 5.21274888e+01 7.28128051e+01 | -3.12391175e+01 5.21274888e+01 7.28128051e+01 20 -2.48985394e+01 -5.17382800e+01 -6.51493437e+01 | -2.48985394e+01 -5.17382800e+01 -6.51493437e+01 21 3.04416949e+01 1.36022194e+01 -5.04258250e+01 | 3.04416949e+01 1.36022194e+01 -5.04258250e+01 22 2.56959620e+01 -1.39914282e+01 4.27623636e+01 | 2.56959620e+01 -1.39914282e+01 4.27623636e+01 23 -3.12391175e+01 5.21274888e+01 7.28128051e+01 | -3.12391175e+01 5.21274888e+01 7.28128051e+01 24 -2.48985394e+01 -5.17382800e+01 -6.51493437e+01 | -2.48985394e+01 -5.17382800e+01 -6.51493437e+01 25 3.04416949e+01 1.36022194e+01 -5.04258250e+01 | 3.04416949e+01 1.36022194e+01 -5.04258250e+01 26 2.56959620e+01 -1.39914282e+01 4.27623636e+01 | 2.56959620e+01 -1.39914282e+01 4.27623636e+01 27 -3.12391175e+01 5.21274888e+01 7.28128051e+01 | -3.12391175e+01 5.21274888e+01 7.28128051e+01 28 -2.48985394e+01 -5.17382800e+01 -6.51493437e+01 | -2.48985394e+01 -5.17382800e+01 -6.51493437e+01 29 3.04416949e+01 1.36022194e+01 -5.04258250e+01 | 3.04416949e+01 1.36022194e+01 -5.04258250e+01 30 2.56959620e+01 -1.39914282e+01 4.27623636e+01 | 2.56959620e+01 -1.39914282e+01 4.27623636e+01 31 -3.12391175e+01 5.21274888e+01 7.28128051e+01 | -3.12391175e+01 5.21274888e+01 7.28128051e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = TTF (Configuration in file "config-Sm-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)) = 611.1332825891058 2^p V(r_1,...,r_N) = 611.1332825891088 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 -4.49145932e+01 1.04136309e+02 -1.44045497e+02 | -4.49145932e+01 1.04136309e+02 -1.44045497e+02 1 4.34226755e+01 -3.92726383e+01 -7.09448575e+01 | 4.34226755e+01 -3.92726383e+01 -7.09448575e+01 2 5.58731268e+01 4.61029865e+01 8.02929554e+01 | 5.58731268e+01 4.61029865e+01 8.02929554e+01 3 -5.43812092e+01 -1.10966657e+02 1.34697399e+02 | -5.43812092e+01 -1.10966657e+02 1.34697399e+02 4 -4.49145932e+01 1.04136309e+02 -1.44045497e+02 | -4.49145932e+01 1.04136309e+02 -1.44045497e+02 5 4.34226755e+01 -3.92726383e+01 -7.09448575e+01 | 4.34226755e+01 -3.92726383e+01 -7.09448575e+01 6 5.58731268e+01 4.61029865e+01 8.02929554e+01 | 5.58731268e+01 4.61029865e+01 8.02929554e+01 7 -5.43812092e+01 -1.10966657e+02 1.34697399e+02 | -5.43812092e+01 -1.10966657e+02 1.34697399e+02 8 -4.49145932e+01 1.04136309e+02 -1.44045497e+02 | -4.49145932e+01 1.04136309e+02 -1.44045497e+02 9 4.34226755e+01 -3.92726383e+01 -7.09448575e+01 | 4.34226755e+01 -3.92726383e+01 -7.09448575e+01 10 5.58731268e+01 4.61029865e+01 8.02929554e+01 | 5.58731268e+01 4.61029865e+01 8.02929554e+01 11 -5.43812092e+01 -1.10966657e+02 1.34697399e+02 | -5.43812092e+01 -1.10966657e+02 1.34697399e+02 12 -4.49145932e+01 1.04136309e+02 -1.44045497e+02 | -4.49145932e+01 1.04136309e+02 -1.44045497e+02 13 4.34226755e+01 -3.92726383e+01 -7.09448575e+01 | 4.34226755e+01 -3.92726383e+01 -7.09448575e+01 14 5.58731268e+01 4.61029865e+01 8.02929554e+01 | 5.58731268e+01 4.61029865e+01 8.02929554e+01 15 -5.43812092e+01 -1.10966657e+02 1.34697399e+02 | -5.43812092e+01 -1.10966657e+02 1.34697399e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = TFT (Configuration in file "config-Sm-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)) = 517.5739266425643 2^p V(r_1,...,r_N) = 517.5739266425644 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 -2.13331318e+01 -6.56743397e+01 -2.08465038e+01 | -2.13331318e+01 -6.56743397e+01 -2.08465038e+01 1 3.46513871e+00 1.05464609e+02 -6.96816368e+01 | 3.46513871e+00 1.05464609e+02 -6.96816368e+01 2 3.08044508e+00 -1.06915065e+02 6.05788003e+01 | 3.08044508e+00 -1.06915065e+02 6.05788003e+01 3 1.47875480e+01 6.71247956e+01 2.99493404e+01 | 1.47875480e+01 6.71247956e+01 2.99493404e+01 4 -2.13331318e+01 -6.56743397e+01 -2.08465038e+01 | -2.13331318e+01 -6.56743397e+01 -2.08465038e+01 5 3.46513871e+00 1.05464609e+02 -6.96816368e+01 | 3.46513871e+00 1.05464609e+02 -6.96816368e+01 6 3.08044508e+00 -1.06915065e+02 6.05788003e+01 | 3.08044508e+00 -1.06915065e+02 6.05788003e+01 7 1.47875480e+01 6.71247956e+01 2.99493404e+01 | 1.47875480e+01 6.71247956e+01 2.99493404e+01 8 -2.13331318e+01 -6.56743397e+01 -2.08465038e+01 | -2.13331318e+01 -6.56743397e+01 -2.08465038e+01 9 3.46513871e+00 1.05464609e+02 -6.96816368e+01 | 3.46513871e+00 1.05464609e+02 -6.96816368e+01 10 3.08044508e+00 -1.06915065e+02 6.05788003e+01 | 3.08044508e+00 -1.06915065e+02 6.05788003e+01 11 1.47875480e+01 6.71247956e+01 2.99493404e+01 | 1.47875480e+01 6.71247956e+01 2.99493404e+01 12 -2.13331318e+01 -6.56743397e+01 -2.08465038e+01 | -2.13331318e+01 -6.56743397e+01 -2.08465038e+01 13 3.46513871e+00 1.05464609e+02 -6.96816368e+01 | 3.46513871e+00 1.05464609e+02 -6.96816368e+01 14 3.08044508e+00 -1.06915065e+02 6.05788003e+01 | 3.08044508e+00 -1.06915065e+02 6.05788003e+01 15 1.47875480e+01 6.71247956e+01 2.99493404e+01 | 1.47875480e+01 6.71247956e+01 2.99493404e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = TFF (Configuration in file "config-Sm-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)) = 173.992453451314 2^p V(r_1,...,r_N) = 173.99245345131405 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 1.96238758e+01 -5.76942039e+01 -4.53581866e+01 | 1.96238758e+01 -5.76942039e+01 -4.53581866e+01 1 -3.19657573e+01 5.26282162e+01 -4.95304829e+01 | -3.19657573e+01 5.26282162e+01 -4.95304829e+01 2 -4.32955790e+01 -6.89672549e+01 3.98916038e+01 | -4.32955790e+01 -6.89672549e+01 3.98916038e+01 3 5.56374605e+01 7.40332426e+01 5.49970657e+01 | 5.56374605e+01 7.40332426e+01 5.49970657e+01 4 1.96238758e+01 -5.76942039e+01 -4.53581866e+01 | 1.96238758e+01 -5.76942039e+01 -4.53581866e+01 5 -3.19657573e+01 5.26282162e+01 -4.95304829e+01 | -3.19657573e+01 5.26282162e+01 -4.95304829e+01 6 -4.32955790e+01 -6.89672549e+01 3.98916038e+01 | -4.32955790e+01 -6.89672549e+01 3.98916038e+01 7 5.56374605e+01 7.40332426e+01 5.49970657e+01 | 5.56374605e+01 7.40332426e+01 5.49970657e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = FTT (Configuration in file "config-Sm-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)) = 573.6413718197962 2^p V(r_1,...,r_N) = 573.6413718197973 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.27599503e+01 4.08115240e+01 7.71036064e+01 | -7.27599503e+01 4.08115240e+01 7.71036064e+01 1 6.73654904e+01 -1.54960099e+01 3.18527114e+01 | 6.73654904e+01 -1.54960099e+01 3.18527114e+01 2 1.34537264e+02 7.63086545e+01 -7.37973423e+01 | 1.34537264e+02 7.63086545e+01 -7.37973423e+01 3 -1.29142804e+02 -1.01624169e+02 -3.51589755e+01 | -1.29142804e+02 -1.01624169e+02 -3.51589755e+01 4 -7.27599503e+01 4.08115240e+01 7.71036064e+01 | -7.27599503e+01 4.08115240e+01 7.71036064e+01 5 6.73654904e+01 -1.54960099e+01 3.18527114e+01 | 6.73654904e+01 -1.54960099e+01 3.18527114e+01 6 1.34537264e+02 7.63086545e+01 -7.37973423e+01 | 1.34537264e+02 7.63086545e+01 -7.37973423e+01 7 -1.29142804e+02 -1.01624169e+02 -3.51589755e+01 | -1.29142804e+02 -1.01624169e+02 -3.51589755e+01 8 -7.27599503e+01 4.08115240e+01 7.71036064e+01 | -7.27599503e+01 4.08115240e+01 7.71036064e+01 9 6.73654904e+01 -1.54960099e+01 3.18527114e+01 | 6.73654904e+01 -1.54960099e+01 3.18527114e+01 10 1.34537264e+02 7.63086545e+01 -7.37973423e+01 | 1.34537264e+02 7.63086545e+01 -7.37973423e+01 11 -1.29142804e+02 -1.01624169e+02 -3.51589755e+01 | -1.29142804e+02 -1.01624169e+02 -3.51589755e+01 12 -7.27599503e+01 4.08115240e+01 7.71036064e+01 | -7.27599503e+01 4.08115240e+01 7.71036064e+01 13 6.73654904e+01 -1.54960099e+01 3.18527114e+01 | 6.73654904e+01 -1.54960099e+01 3.18527114e+01 14 1.34537264e+02 7.63086545e+01 -7.37973423e+01 | 1.34537264e+02 7.63086545e+01 -7.37973423e+01 15 -1.29142804e+02 -1.01624169e+02 -3.51589755e+01 | -1.29142804e+02 -1.01624169e+02 -3.51589755e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = FTF (Configuration in file "config-Sm-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)) = 149.9860910638827 2^p V(r_1,...,r_N) = 149.9860910638828 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 -3.33758997e+01 8.39927284e+00 -5.74153138e+01 | -3.33758997e+01 8.39927284e+00 -5.74153138e+01 1 5.63157777e+01 -7.96600661e+00 -3.54542130e+01 | 5.63157777e+01 -7.96600661e+00 -3.54542130e+01 2 3.59666453e+01 1.10429025e+01 5.05053386e+01 | 3.59666453e+01 1.10429025e+01 5.05053386e+01 3 -5.89065233e+01 -1.14761687e+01 4.23641882e+01 | -5.89065233e+01 -1.14761687e+01 4.23641882e+01 4 -3.33758997e+01 8.39927284e+00 -5.74153138e+01 | -3.33758997e+01 8.39927284e+00 -5.74153138e+01 5 5.63157777e+01 -7.96600661e+00 -3.54542130e+01 | 5.63157777e+01 -7.96600661e+00 -3.54542130e+01 6 3.59666453e+01 1.10429025e+01 5.05053386e+01 | 3.59666453e+01 1.10429025e+01 5.05053386e+01 7 -5.89065233e+01 -1.14761687e+01 4.23641882e+01 | -5.89065233e+01 -1.14761687e+01 4.23641882e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = FFT (Configuration in file "config-Sm-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)) = 180.69519912012495 2^p V(r_1,...,r_N) = 180.69519912012493 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 -4.29836236e+01 -6.73753137e+01 -3.89436364e+01 | -4.29836236e+01 -6.73753137e+01 -3.89436364e+01 1 3.44246832e+01 4.94421632e+01 -1.02254776e+01 | 3.44246832e+01 4.94421632e+01 -1.02254776e+01 2 8.10280800e+01 -4.90034290e+01 2.12682338e+01 | 8.10280800e+01 -4.90034290e+01 2.12682338e+01 3 -7.24691396e+01 6.69365795e+01 2.79008802e+01 | -7.24691396e+01 6.69365795e+01 2.79008802e+01 4 -4.29836236e+01 -6.73753137e+01 -3.89436364e+01 | -4.29836236e+01 -6.73753137e+01 -3.89436364e+01 5 3.44246832e+01 4.94421632e+01 -1.02254776e+01 | 3.44246832e+01 4.94421632e+01 -1.02254776e+01 6 8.10280800e+01 -4.90034290e+01 2.12682338e+01 | 8.10280800e+01 -4.90034290e+01 2.12682338e+01 7 -7.24691396e+01 6.69365795e+01 2.79008802e+01 | -7.24691396e+01 6.69365795e+01 2.79008802e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Sm, PBC = TTT (Configuration in file "config-AlSm-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)) = -14426.318521852936 2^p V(r_1,...,r_N) = -14426.318521852774 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 1.83793403e+02 1.15678359e+02 1.70045101e+02 | 1.83793403e+02 1.15678359e+02 1.70045101e+02 1 -2.74449625e+02 -7.18876781e+01 6.42881354e+01 | -2.74449625e+02 -7.18876781e+01 6.42881354e+01 2 -1.10467397e+02 -5.38970647e+00 -3.61189180e+01 | -1.10467397e+02 -5.38970647e+00 -3.61189180e+01 3 2.01123619e+02 -3.84009742e+01 -1.98214319e+02 | 2.01123619e+02 -3.84009742e+01 -1.98214319e+02 4 1.83793403e+02 1.15678359e+02 1.70045101e+02 | 1.83793403e+02 1.15678359e+02 1.70045101e+02 5 -2.74449625e+02 -7.18876781e+01 6.42881354e+01 | -2.74449625e+02 -7.18876781e+01 6.42881354e+01 6 -1.10467397e+02 -5.38970647e+00 -3.61189180e+01 | -1.10467397e+02 -5.38970647e+00 -3.61189180e+01 7 2.01123619e+02 -3.84009742e+01 -1.98214319e+02 | 2.01123619e+02 -3.84009742e+01 -1.98214319e+02 8 1.83793403e+02 1.15678359e+02 1.70045101e+02 | 1.83793403e+02 1.15678359e+02 1.70045101e+02 9 -2.74449625e+02 -7.18876781e+01 6.42881354e+01 | -2.74449625e+02 -7.18876781e+01 6.42881354e+01 10 -1.10467397e+02 -5.38970647e+00 -3.61189180e+01 | -1.10467397e+02 -5.38970647e+00 -3.61189180e+01 11 2.01123619e+02 -3.84009742e+01 -1.98214319e+02 | 2.01123619e+02 -3.84009742e+01 -1.98214319e+02 12 1.83793403e+02 1.15678359e+02 1.70045101e+02 | 1.83793403e+02 1.15678359e+02 1.70045101e+02 13 -2.74449625e+02 -7.18876781e+01 6.42881354e+01 | -2.74449625e+02 -7.18876781e+01 6.42881354e+01 14 -1.10467397e+02 -5.38970647e+00 -3.61189180e+01 | -1.10467397e+02 -5.38970647e+00 -3.61189180e+01 15 2.01123619e+02 -3.84009742e+01 -1.98214319e+02 | 2.01123619e+02 -3.84009742e+01 -1.98214319e+02 16 1.83793403e+02 1.15678359e+02 1.70045101e+02 | 1.83793403e+02 1.15678359e+02 1.70045101e+02 17 -2.74449625e+02 -7.18876781e+01 6.42881354e+01 | -2.74449625e+02 -7.18876781e+01 6.42881354e+01 18 -1.10467397e+02 -5.38970647e+00 -3.61189180e+01 | -1.10467397e+02 -5.38970647e+00 -3.61189180e+01 19 2.01123619e+02 -3.84009742e+01 -1.98214319e+02 | 2.01123619e+02 -3.84009742e+01 -1.98214319e+02 20 1.83793403e+02 1.15678359e+02 1.70045101e+02 | 1.83793403e+02 1.15678359e+02 1.70045101e+02 21 -2.74449625e+02 -7.18876781e+01 6.42881354e+01 | -2.74449625e+02 -7.18876781e+01 6.42881354e+01 22 -1.10467397e+02 -5.38970647e+00 -3.61189180e+01 | -1.10467397e+02 -5.38970647e+00 -3.61189180e+01 23 2.01123619e+02 -3.84009742e+01 -1.98214319e+02 | 2.01123619e+02 -3.84009742e+01 -1.98214319e+02 24 1.83793403e+02 1.15678359e+02 1.70045101e+02 | 1.83793403e+02 1.15678359e+02 1.70045101e+02 25 -2.74449625e+02 -7.18876781e+01 6.42881354e+01 | -2.74449625e+02 -7.18876781e+01 6.42881354e+01 26 -1.10467397e+02 -5.38970647e+00 -3.61189180e+01 | -1.10467397e+02 -5.38970647e+00 -3.61189180e+01 27 2.01123619e+02 -3.84009742e+01 -1.98214319e+02 | 2.01123619e+02 -3.84009742e+01 -1.98214319e+02 28 1.83793403e+02 1.15678359e+02 1.70045101e+02 | 1.83793403e+02 1.15678359e+02 1.70045101e+02 29 -2.74449625e+02 -7.18876781e+01 6.42881354e+01 | -2.74449625e+02 -7.18876781e+01 6.42881354e+01 30 -1.10467397e+02 -5.38970647e+00 -3.61189180e+01 | -1.10467397e+02 -5.38970647e+00 -3.61189180e+01 31 2.01123619e+02 -3.84009742e+01 -1.98214319e+02 | 2.01123619e+02 -3.84009742e+01 -1.98214319e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Sm, PBC = TTF (Configuration in file "config-AlSm-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)) = 292.15177801778196 2^p V(r_1,...,r_N) = 292.1517780177825 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 -3.70591100e+01 -2.38489031e+01 2.29119619e+01 | -3.70591100e+01 -2.38489031e+01 2.29119619e+01 1 3.47664329e+01 4.60754772e+01 -4.75728264e+01 | 3.47664329e+01 4.60754772e+01 -4.75728264e+01 2 1.25151106e+01 -2.43059316e+01 3.61941238e+01 | 1.25151106e+01 -2.43059316e+01 3.61941238e+01 3 -1.02224335e+01 2.07935752e+00 -1.15332593e+01 | -1.02224335e+01 2.07935752e+00 -1.15332593e+01 4 -3.70591100e+01 -2.38489031e+01 2.29119619e+01 | -3.70591100e+01 -2.38489031e+01 2.29119619e+01 5 3.47664329e+01 4.60754772e+01 -4.75728264e+01 | 3.47664329e+01 4.60754772e+01 -4.75728264e+01 6 1.25151106e+01 -2.43059316e+01 3.61941238e+01 | 1.25151106e+01 -2.43059316e+01 3.61941238e+01 7 -1.02224335e+01 2.07935752e+00 -1.15332593e+01 | -1.02224335e+01 2.07935752e+00 -1.15332593e+01 8 -3.70591100e+01 -2.38489031e+01 2.29119619e+01 | -3.70591100e+01 -2.38489031e+01 2.29119619e+01 9 3.47664329e+01 4.60754772e+01 -4.75728264e+01 | 3.47664329e+01 4.60754772e+01 -4.75728264e+01 10 1.25151106e+01 -2.43059316e+01 3.61941238e+01 | 1.25151106e+01 -2.43059316e+01 3.61941238e+01 11 -1.02224335e+01 2.07935752e+00 -1.15332593e+01 | -1.02224335e+01 2.07935752e+00 -1.15332593e+01 12 -3.70591100e+01 -2.38489031e+01 2.29119619e+01 | -3.70591100e+01 -2.38489031e+01 2.29119619e+01 13 3.47664329e+01 4.60754772e+01 -4.75728264e+01 | 3.47664329e+01 4.60754772e+01 -4.75728264e+01 14 1.25151106e+01 -2.43059316e+01 3.61941238e+01 | 1.25151106e+01 -2.43059316e+01 3.61941238e+01 15 -1.02224335e+01 2.07935752e+00 -1.15332593e+01 | -1.02224335e+01 2.07935752e+00 -1.15332593e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Sm, PBC = TFT (Configuration in file "config-AlSm-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)) = 225.68538355355977 2^p V(r_1,...,r_N) = 225.6853835535595 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 1.11608579e+01 -1.99561783e+01 1.26336787e+01 | 1.11608579e+01 -1.99561783e+01 1.26336787e+01 1 1.06792522e+01 3.13396924e+01 2.01498625e+01 | 1.06792522e+01 3.13396924e+01 2.01498625e+01 2 -6.52815012e+00 5.09513648e+01 -7.98013956e+00 | -6.52815012e+00 5.09513648e+01 -7.98013956e+00 3 -1.53119600e+01 -6.23348788e+01 -2.48034017e+01 | -1.53119600e+01 -6.23348788e+01 -2.48034017e+01 4 1.11608579e+01 -1.99561783e+01 1.26336787e+01 | 1.11608579e+01 -1.99561783e+01 1.26336787e+01 5 1.06792522e+01 3.13396924e+01 2.01498625e+01 | 1.06792522e+01 3.13396924e+01 2.01498625e+01 6 -6.52815012e+00 5.09513648e+01 -7.98013956e+00 | -6.52815012e+00 5.09513648e+01 -7.98013956e+00 7 -1.53119600e+01 -6.23348788e+01 -2.48034017e+01 | -1.53119600e+01 -6.23348788e+01 -2.48034017e+01 8 1.11608579e+01 -1.99561783e+01 1.26336787e+01 | 1.11608579e+01 -1.99561783e+01 1.26336787e+01 9 1.06792522e+01 3.13396924e+01 2.01498625e+01 | 1.06792522e+01 3.13396924e+01 2.01498625e+01 10 -6.52815012e+00 5.09513648e+01 -7.98013956e+00 | -6.52815012e+00 5.09513648e+01 -7.98013956e+00 11 -1.53119600e+01 -6.23348788e+01 -2.48034017e+01 | -1.53119600e+01 -6.23348788e+01 -2.48034017e+01 12 1.11608579e+01 -1.99561783e+01 1.26336787e+01 | 1.11608579e+01 -1.99561783e+01 1.26336787e+01 13 1.06792522e+01 3.13396924e+01 2.01498625e+01 | 1.06792522e+01 3.13396924e+01 2.01498625e+01 14 -6.52815012e+00 5.09513648e+01 -7.98013956e+00 | -6.52815012e+00 5.09513648e+01 -7.98013956e+00 15 -1.53119600e+01 -6.23348788e+01 -2.48034017e+01 | -1.53119600e+01 -6.23348788e+01 -2.48034017e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Sm, PBC = TFF (Configuration in file "config-AlSm-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)) = 116.40002157477058 2^p V(r_1,...,r_N) = 116.40002157477056 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 -1.59193013e+01 -3.27423003e+01 -2.73159895e+01 | -1.59193013e+01 -3.27423003e+01 -2.73159895e+01 1 2.16472781e+01 3.66614108e+01 -7.26976333e+01 | 2.16472781e+01 3.66614108e+01 -7.26976333e+01 2 9.10528204e+00 -4.72842253e+01 5.65059683e+01 | 9.10528204e+00 -4.72842253e+01 5.65059683e+01 3 -1.48332588e+01 4.33651148e+01 4.35076545e+01 | -1.48332588e+01 4.33651148e+01 4.35076545e+01 4 -1.59193013e+01 -3.27423003e+01 -2.73159895e+01 | -1.59193013e+01 -3.27423003e+01 -2.73159895e+01 5 2.16472781e+01 3.66614108e+01 -7.26976333e+01 | 2.16472781e+01 3.66614108e+01 -7.26976333e+01 6 9.10528204e+00 -4.72842253e+01 5.65059683e+01 | 9.10528204e+00 -4.72842253e+01 5.65059683e+01 7 -1.48332588e+01 4.33651148e+01 4.35076545e+01 | -1.48332588e+01 4.33651148e+01 4.35076545e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Sm, PBC = FTT (Configuration in file "config-AlSm-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)) = 230.71327711482195 2^p V(r_1,...,r_N) = 230.71327711482016 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 -6.76180788e+00 -1.80742384e+01 1.92878418e+01 | -6.76180788e+00 -1.80742384e+01 1.92878418e+01 1 -1.18157329e+02 4.87620091e+01 -3.97444567e+01 | -1.18157329e+02 4.87620091e+01 -3.97444567e+01 2 3.37745210e+01 -4.04758689e+01 3.69249020e+01 | 3.37745210e+01 -4.04758689e+01 3.69249020e+01 3 9.11446158e+01 9.78809820e+00 -1.64682872e+01 | 9.11446158e+01 9.78809820e+00 -1.64682872e+01 4 -6.76180788e+00 -1.80742384e+01 1.92878418e+01 | -6.76180788e+00 -1.80742384e+01 1.92878418e+01 5 -1.18157329e+02 4.87620091e+01 -3.97444567e+01 | -1.18157329e+02 4.87620091e+01 -3.97444567e+01 6 3.37745210e+01 -4.04758689e+01 3.69249020e+01 | 3.37745210e+01 -4.04758689e+01 3.69249020e+01 7 9.11446158e+01 9.78809820e+00 -1.64682872e+01 | 9.11446158e+01 9.78809820e+00 -1.64682872e+01 8 -6.76180788e+00 -1.80742384e+01 1.92878418e+01 | -6.76180788e+00 -1.80742384e+01 1.92878418e+01 9 -1.18157329e+02 4.87620091e+01 -3.97444567e+01 | -1.18157329e+02 4.87620091e+01 -3.97444567e+01 10 3.37745210e+01 -4.04758689e+01 3.69249020e+01 | 3.37745210e+01 -4.04758689e+01 3.69249020e+01 11 9.11446158e+01 9.78809820e+00 -1.64682872e+01 | 9.11446158e+01 9.78809820e+00 -1.64682872e+01 12 -6.76180788e+00 -1.80742384e+01 1.92878418e+01 | -6.76180788e+00 -1.80742384e+01 1.92878418e+01 13 -1.18157329e+02 4.87620091e+01 -3.97444567e+01 | -1.18157329e+02 4.87620091e+01 -3.97444567e+01 14 3.37745210e+01 -4.04758689e+01 3.69249020e+01 | 3.37745210e+01 -4.04758689e+01 3.69249020e+01 15 9.11446158e+01 9.78809820e+00 -1.64682872e+01 | 9.11446158e+01 9.78809820e+00 -1.64682872e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Sm, PBC = FTF (Configuration in file "config-AlSm-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)) = 91.61792313050313 2^p V(r_1,...,r_N) = 91.61792313050314 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 -3.54465440e+01 -1.62808141e+01 -4.15483577e+01 | -3.54465440e+01 -1.62808141e+01 -4.15483577e+01 1 3.13040609e+01 7.71581855e+00 -2.87049079e+01 | 3.13040609e+01 7.71581855e+00 -2.87049079e+01 2 4.50016380e+01 -2.03098657e+01 4.13845093e+01 | 4.50016380e+01 -2.03098657e+01 4.13845093e+01 3 -4.08591549e+01 2.88748613e+01 2.88687562e+01 | -4.08591549e+01 2.88748613e+01 2.88687562e+01 4 -3.54465440e+01 -1.62808141e+01 -4.15483577e+01 | -3.54465440e+01 -1.62808141e+01 -4.15483577e+01 5 3.13040609e+01 7.71581855e+00 -2.87049079e+01 | 3.13040609e+01 7.71581855e+00 -2.87049079e+01 6 4.50016380e+01 -2.03098657e+01 4.13845093e+01 | 4.50016380e+01 -2.03098657e+01 4.13845093e+01 7 -4.08591549e+01 2.88748613e+01 2.88687562e+01 | -4.08591549e+01 2.88748613e+01 2.88687562e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Sm, PBC = FFT (Configuration in file "config-AlSm-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)) = 82.1145829231333 2^p V(r_1,...,r_N) = 82.11458292313333 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 -2.83732067e+01 -1.76994811e+01 -6.06814854e+00 | -2.83732067e+01 -1.76994811e+01 -6.06814854e+00 1 3.03418999e+01 4.73632103e+01 -1.77702957e+01 | 3.03418999e+01 4.73632103e+01 -1.77702957e+01 2 2.01059109e+01 -5.06907291e+01 2.28049995e+01 | 2.01059109e+01 -5.06907291e+01 2.28049995e+01 3 -2.20746041e+01 2.10269999e+01 1.03344468e+00 | -2.20746041e+01 2.10269999e+01 1.03344468e+00 4 -2.83732067e+01 -1.76994811e+01 -6.06814854e+00 | -2.83732067e+01 -1.76994811e+01 -6.06814854e+00 5 3.03418999e+01 4.73632103e+01 -1.77702957e+01 | 3.03418999e+01 4.73632103e+01 -1.77702957e+01 6 2.01059109e+01 -5.06907291e+01 2.28049995e+01 | 2.01059109e+01 -5.06907291e+01 2.28049995e+01 7 -2.20746041e+01 2.10269999e+01 1.03344468e+00 | -2.20746041e+01 2.10269999e+01 1.03344468e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.