Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-08-05 19:44:51) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 Supported species : Fe O random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-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)) = 94.11053522669746 2^p V(r_1,...,r_N) = 94.11053522669751 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.94726169e+00 -2.85692693e+01 -9.49758655e+00 | 9.94726169e+00 -2.85692693e+01 -9.49758655e+00 1 -2.13907095e+01 2.14032527e+01 3.33299847e+00 | -2.13907095e+01 2.14032527e+01 3.33299847e+00 2 5.13065351e+00 -1.62090093e+01 -5.85464592e+00 | 5.13065351e+00 -1.62090093e+01 -5.85464592e+00 3 6.31279428e+00 2.33750260e+01 1.20192340e+01 | 6.31279428e+00 2.33750260e+01 1.20192340e+01 4 9.94726169e+00 -2.85692693e+01 -9.49758655e+00 | 9.94726169e+00 -2.85692693e+01 -9.49758655e+00 5 -2.13907095e+01 2.14032527e+01 3.33299847e+00 | -2.13907095e+01 2.14032527e+01 3.33299847e+00 6 5.13065351e+00 -1.62090093e+01 -5.85464592e+00 | 5.13065351e+00 -1.62090093e+01 -5.85464592e+00 7 6.31279428e+00 2.33750260e+01 1.20192340e+01 | 6.31279428e+00 2.33750260e+01 1.20192340e+01 8 9.94726169e+00 -2.85692693e+01 -9.49758655e+00 | 9.94726169e+00 -2.85692693e+01 -9.49758655e+00 9 -2.13907095e+01 2.14032527e+01 3.33299847e+00 | -2.13907095e+01 2.14032527e+01 3.33299847e+00 10 5.13065351e+00 -1.62090093e+01 -5.85464592e+00 | 5.13065351e+00 -1.62090093e+01 -5.85464592e+00 11 6.31279428e+00 2.33750260e+01 1.20192340e+01 | 6.31279428e+00 2.33750260e+01 1.20192340e+01 12 9.94726169e+00 -2.85692693e+01 -9.49758655e+00 | 9.94726169e+00 -2.85692693e+01 -9.49758655e+00 13 -2.13907095e+01 2.14032527e+01 3.33299847e+00 | -2.13907095e+01 2.14032527e+01 3.33299847e+00 14 5.13065351e+00 -1.62090093e+01 -5.85464592e+00 | 5.13065351e+00 -1.62090093e+01 -5.85464592e+00 15 6.31279428e+00 2.33750260e+01 1.20192340e+01 | 6.31279428e+00 2.33750260e+01 1.20192340e+01 16 9.94726169e+00 -2.85692693e+01 -9.49758655e+00 | 9.94726169e+00 -2.85692693e+01 -9.49758655e+00 17 -2.13907095e+01 2.14032527e+01 3.33299847e+00 | -2.13907095e+01 2.14032527e+01 3.33299847e+00 18 5.13065351e+00 -1.62090093e+01 -5.85464592e+00 | 5.13065351e+00 -1.62090093e+01 -5.85464592e+00 19 6.31279428e+00 2.33750260e+01 1.20192340e+01 | 6.31279428e+00 2.33750260e+01 1.20192340e+01 20 9.94726169e+00 -2.85692693e+01 -9.49758655e+00 | 9.94726169e+00 -2.85692693e+01 -9.49758655e+00 21 -2.13907095e+01 2.14032527e+01 3.33299847e+00 | -2.13907095e+01 2.14032527e+01 3.33299847e+00 22 5.13065351e+00 -1.62090093e+01 -5.85464592e+00 | 5.13065351e+00 -1.62090093e+01 -5.85464592e+00 23 6.31279428e+00 2.33750260e+01 1.20192340e+01 | 6.31279428e+00 2.33750260e+01 1.20192340e+01 24 9.94726169e+00 -2.85692693e+01 -9.49758655e+00 | 9.94726169e+00 -2.85692693e+01 -9.49758655e+00 25 -2.13907095e+01 2.14032527e+01 3.33299847e+00 | -2.13907095e+01 2.14032527e+01 3.33299847e+00 26 5.13065351e+00 -1.62090093e+01 -5.85464592e+00 | 5.13065351e+00 -1.62090093e+01 -5.85464592e+00 27 6.31279428e+00 2.33750260e+01 1.20192340e+01 | 6.31279428e+00 2.33750260e+01 1.20192340e+01 28 9.94726169e+00 -2.85692693e+01 -9.49758655e+00 | 9.94726169e+00 -2.85692693e+01 -9.49758655e+00 29 -2.13907095e+01 2.14032527e+01 3.33299847e+00 | -2.13907095e+01 2.14032527e+01 3.33299847e+00 30 5.13065351e+00 -1.62090093e+01 -5.85464592e+00 | 5.13065351e+00 -1.62090093e+01 -5.85464592e+00 31 6.31279428e+00 2.33750260e+01 1.20192340e+01 | 6.31279428e+00 2.33750260e+01 1.20192340e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-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)) = 33.26395753002134 2^p V(r_1,...,r_N) = 33.26395753002138 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 2.00695510e+01 2.80260026e+01 -2.21544845e+01 | 2.00695510e+01 2.80260026e+01 -2.21544845e+01 1 -2.61261272e+01 -1.46197890e+01 -2.04388273e+01 | -2.61261272e+01 -1.46197890e+01 -2.04388273e+01 2 -1.27068851e+01 -9.60301123e+00 1.43494356e+01 | -1.27068851e+01 -9.60301123e+00 1.43494356e+01 3 1.87634613e+01 -3.80320235e+00 2.82438762e+01 | 1.87634613e+01 -3.80320235e+00 2.82438762e+01 4 2.00695510e+01 2.80260026e+01 -2.21544845e+01 | 2.00695510e+01 2.80260026e+01 -2.21544845e+01 5 -2.61261272e+01 -1.46197890e+01 -2.04388273e+01 | -2.61261272e+01 -1.46197890e+01 -2.04388273e+01 6 -1.27068851e+01 -9.60301123e+00 1.43494356e+01 | -1.27068851e+01 -9.60301123e+00 1.43494356e+01 7 1.87634613e+01 -3.80320235e+00 2.82438762e+01 | 1.87634613e+01 -3.80320235e+00 2.82438762e+01 8 2.00695510e+01 2.80260026e+01 -2.21544845e+01 | 2.00695510e+01 2.80260026e+01 -2.21544845e+01 9 -2.61261272e+01 -1.46197890e+01 -2.04388273e+01 | -2.61261272e+01 -1.46197890e+01 -2.04388273e+01 10 -1.27068851e+01 -9.60301123e+00 1.43494356e+01 | -1.27068851e+01 -9.60301123e+00 1.43494356e+01 11 1.87634613e+01 -3.80320235e+00 2.82438762e+01 | 1.87634613e+01 -3.80320235e+00 2.82438762e+01 12 2.00695510e+01 2.80260026e+01 -2.21544845e+01 | 2.00695510e+01 2.80260026e+01 -2.21544845e+01 13 -2.61261272e+01 -1.46197890e+01 -2.04388273e+01 | -2.61261272e+01 -1.46197890e+01 -2.04388273e+01 14 -1.27068851e+01 -9.60301123e+00 1.43494356e+01 | -1.27068851e+01 -9.60301123e+00 1.43494356e+01 15 1.87634613e+01 -3.80320235e+00 2.82438762e+01 | 1.87634613e+01 -3.80320235e+00 2.82438762e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-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)) = 23.333280880325287 2^p V(r_1,...,r_N) = 23.333280880325308 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 1.03596071e+01 -2.01136025e+01 -1.23374631e+01 | 1.03596071e+01 -2.01136025e+01 -1.23374631e+01 1 -1.59445578e+01 1.70825064e+01 -2.88306631e+00 | -1.59445578e+01 1.70825064e+01 -2.88306631e+00 2 -1.63348172e+01 -2.21420532e+01 6.63934879e+00 | -1.63348172e+01 -2.21420532e+01 6.63934879e+00 3 2.19197679e+01 2.51731493e+01 8.58118061e+00 | 2.19197679e+01 2.51731493e+01 8.58118061e+00 4 1.03596071e+01 -2.01136025e+01 -1.23374631e+01 | 1.03596071e+01 -2.01136025e+01 -1.23374631e+01 5 -1.59445578e+01 1.70825064e+01 -2.88306631e+00 | -1.59445578e+01 1.70825064e+01 -2.88306631e+00 6 -1.63348172e+01 -2.21420532e+01 6.63934879e+00 | -1.63348172e+01 -2.21420532e+01 6.63934879e+00 7 2.19197679e+01 2.51731493e+01 8.58118061e+00 | 2.19197679e+01 2.51731493e+01 8.58118061e+00 8 1.03596071e+01 -2.01136025e+01 -1.23374631e+01 | 1.03596071e+01 -2.01136025e+01 -1.23374631e+01 9 -1.59445578e+01 1.70825064e+01 -2.88306631e+00 | -1.59445578e+01 1.70825064e+01 -2.88306631e+00 10 -1.63348172e+01 -2.21420532e+01 6.63934879e+00 | -1.63348172e+01 -2.21420532e+01 6.63934879e+00 11 2.19197679e+01 2.51731493e+01 8.58118061e+00 | 2.19197679e+01 2.51731493e+01 8.58118061e+00 12 1.03596071e+01 -2.01136025e+01 -1.23374631e+01 | 1.03596071e+01 -2.01136025e+01 -1.23374631e+01 13 -1.59445578e+01 1.70825064e+01 -2.88306631e+00 | -1.59445578e+01 1.70825064e+01 -2.88306631e+00 14 -1.63348172e+01 -2.21420532e+01 6.63934879e+00 | -1.63348172e+01 -2.21420532e+01 6.63934879e+00 15 2.19197679e+01 2.51731493e+01 8.58118061e+00 | 2.19197679e+01 2.51731493e+01 8.58118061e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-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)) = 4.016206033887797 2^p V(r_1,...,r_N) = 4.016206033887808 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 1.11926137e+01 -1.99628862e+01 -1.35146995e+01 | 1.11926137e+01 -1.99628862e+01 -1.35146995e+01 1 -1.30266107e+01 1.68656548e+01 -1.24600214e+01 | -1.30266107e+01 1.68656548e+01 -1.24600214e+01 2 -1.10131042e+01 -1.53801296e+01 1.25596054e+01 | -1.10131042e+01 -1.53801296e+01 1.25596054e+01 3 1.28471012e+01 1.84773610e+01 1.34151155e+01 | 1.28471012e+01 1.84773610e+01 1.34151155e+01 4 1.11926137e+01 -1.99628862e+01 -1.35146995e+01 | 1.11926137e+01 -1.99628862e+01 -1.35146995e+01 5 -1.30266107e+01 1.68656548e+01 -1.24600214e+01 | -1.30266107e+01 1.68656548e+01 -1.24600214e+01 6 -1.10131042e+01 -1.53801296e+01 1.25596054e+01 | -1.10131042e+01 -1.53801296e+01 1.25596054e+01 7 1.28471012e+01 1.84773610e+01 1.34151155e+01 | 1.28471012e+01 1.84773610e+01 1.34151155e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-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)) = 24.52212586493387 2^p V(r_1,...,r_N) = 24.52212586493387 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 -1.59018447e+01 -7.31702638e-01 -6.11197911e+00 | -1.59018447e+01 -7.31702638e-01 -6.11197911e+00 1 1.51215322e+01 -1.81597958e+01 1.37347357e+01 | 1.51215322e+01 -1.81597958e+01 1.37347357e+01 2 1.83175543e+01 2.11861318e+01 -1.85043277e+01 | 1.83175543e+01 2.11861318e+01 -1.85043277e+01 3 -1.75372418e+01 -2.29463335e+00 1.08815712e+01 | -1.75372418e+01 -2.29463335e+00 1.08815712e+01 4 -1.59018447e+01 -7.31702638e-01 -6.11197911e+00 | -1.59018447e+01 -7.31702638e-01 -6.11197911e+00 5 1.51215322e+01 -1.81597958e+01 1.37347357e+01 | 1.51215322e+01 -1.81597958e+01 1.37347357e+01 6 1.83175543e+01 2.11861318e+01 -1.85043277e+01 | 1.83175543e+01 2.11861318e+01 -1.85043277e+01 7 -1.75372418e+01 -2.29463335e+00 1.08815712e+01 | -1.75372418e+01 -2.29463335e+00 1.08815712e+01 8 -1.59018447e+01 -7.31702638e-01 -6.11197911e+00 | -1.59018447e+01 -7.31702638e-01 -6.11197911e+00 9 1.51215322e+01 -1.81597958e+01 1.37347357e+01 | 1.51215322e+01 -1.81597958e+01 1.37347357e+01 10 1.83175543e+01 2.11861318e+01 -1.85043277e+01 | 1.83175543e+01 2.11861318e+01 -1.85043277e+01 11 -1.75372418e+01 -2.29463335e+00 1.08815712e+01 | -1.75372418e+01 -2.29463335e+00 1.08815712e+01 12 -1.59018447e+01 -7.31702638e-01 -6.11197911e+00 | -1.59018447e+01 -7.31702638e-01 -6.11197911e+00 13 1.51215322e+01 -1.81597958e+01 1.37347357e+01 | 1.51215322e+01 -1.81597958e+01 1.37347357e+01 14 1.83175543e+01 2.11861318e+01 -1.85043277e+01 | 1.83175543e+01 2.11861318e+01 -1.85043277e+01 15 -1.75372418e+01 -2.29463335e+00 1.08815712e+01 | -1.75372418e+01 -2.29463335e+00 1.08815712e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9.96821406549627 2^p V(r_1,...,r_N) = 9.968214065496259 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 -2.47378533e+01 -3.06528068e+00 -2.05661263e+01 | -2.47378533e+01 -3.06528068e+00 -2.05661263e+01 1 1.45999701e+01 6.34081781e+00 -1.61035947e+01 | 1.45999701e+01 6.34081781e+00 -1.61035947e+01 2 2.56470654e+01 2.67186842e+00 2.27460997e+01 | 2.56470654e+01 2.67186842e+00 2.27460997e+01 3 -1.55091823e+01 -5.94740554e+00 1.39236213e+01 | -1.55091823e+01 -5.94740554e+00 1.39236213e+01 4 -2.47378533e+01 -3.06528068e+00 -2.05661263e+01 | -2.47378533e+01 -3.06528068e+00 -2.05661263e+01 5 1.45999701e+01 6.34081781e+00 -1.61035947e+01 | 1.45999701e+01 6.34081781e+00 -1.61035947e+01 6 2.56470654e+01 2.67186842e+00 2.27460997e+01 | 2.56470654e+01 2.67186842e+00 2.27460997e+01 7 -1.55091823e+01 -5.94740554e+00 1.39236213e+01 | -1.55091823e+01 -5.94740554e+00 1.39236213e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-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)) = 31.05011210198756 2^p V(r_1,...,r_N) = 31.050112101987576 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 -2.74108614e+01 -1.99155133e+01 1.80995348e+01 | -2.74108614e+01 -1.99155133e+01 1.80995348e+01 1 2.35042085e+01 1.99903319e+01 -1.49293941e+01 | 2.35042085e+01 1.99903319e+01 -1.49293941e+01 2 3.93693310e+01 -2.69197663e+01 -8.93906336e+00 | 3.93693310e+01 -2.69197663e+01 -8.93906336e+00 3 -3.54626782e+01 2.68449478e+01 5.76892268e+00 | -3.54626782e+01 2.68449478e+01 5.76892268e+00 4 -2.74108614e+01 -1.99155133e+01 1.80995348e+01 | -2.74108614e+01 -1.99155133e+01 1.80995348e+01 5 2.35042085e+01 1.99903319e+01 -1.49293941e+01 | 2.35042085e+01 1.99903319e+01 -1.49293941e+01 6 3.93693310e+01 -2.69197663e+01 -8.93906336e+00 | 3.93693310e+01 -2.69197663e+01 -8.93906336e+00 7 -3.54626782e+01 2.68449478e+01 5.76892268e+00 | -3.54626782e+01 2.68449478e+01 5.76892268e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTT (Configuration in file "config-O-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.534782505171749 2^p V(r_1,...,r_N) = -6.534782505171732 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 -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 | -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 1 2.90896212e-02 9.54115352e-01 -1.65902834e+00 | 2.90896212e-02 9.54115352e-01 -1.65902834e+00 2 2.39228482e+00 -9.99565604e-01 1.76028592e+00 | 2.39228482e+00 -9.99565604e-01 1.76028592e+00 3 -1.16289989e+00 2.46109561e+00 2.51555776e+00 | -1.16289989e+00 2.46109561e+00 2.51555776e+00 4 -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 | -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 5 2.90896212e-02 9.54115352e-01 -1.65902834e+00 | 2.90896212e-02 9.54115352e-01 -1.65902834e+00 6 2.39228482e+00 -9.99565604e-01 1.76028592e+00 | 2.39228482e+00 -9.99565604e-01 1.76028592e+00 7 -1.16289989e+00 2.46109561e+00 2.51555776e+00 | -1.16289989e+00 2.46109561e+00 2.51555776e+00 8 -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 | -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 9 2.90896212e-02 9.54115352e-01 -1.65902834e+00 | 2.90896212e-02 9.54115352e-01 -1.65902834e+00 10 2.39228482e+00 -9.99565604e-01 1.76028592e+00 | 2.39228482e+00 -9.99565604e-01 1.76028592e+00 11 -1.16289989e+00 2.46109561e+00 2.51555776e+00 | -1.16289989e+00 2.46109561e+00 2.51555776e+00 12 -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 | -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 13 2.90896212e-02 9.54115352e-01 -1.65902834e+00 | 2.90896212e-02 9.54115352e-01 -1.65902834e+00 14 2.39228482e+00 -9.99565604e-01 1.76028592e+00 | 2.39228482e+00 -9.99565604e-01 1.76028592e+00 15 -1.16289989e+00 2.46109561e+00 2.51555776e+00 | -1.16289989e+00 2.46109561e+00 2.51555776e+00 16 -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 | -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 17 2.90896212e-02 9.54115352e-01 -1.65902834e+00 | 2.90896212e-02 9.54115352e-01 -1.65902834e+00 18 2.39228482e+00 -9.99565604e-01 1.76028592e+00 | 2.39228482e+00 -9.99565604e-01 1.76028592e+00 19 -1.16289989e+00 2.46109561e+00 2.51555776e+00 | -1.16289989e+00 2.46109561e+00 2.51555776e+00 20 -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 | -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 21 2.90896212e-02 9.54115352e-01 -1.65902834e+00 | 2.90896212e-02 9.54115352e-01 -1.65902834e+00 22 2.39228482e+00 -9.99565604e-01 1.76028592e+00 | 2.39228482e+00 -9.99565604e-01 1.76028592e+00 23 -1.16289989e+00 2.46109561e+00 2.51555776e+00 | -1.16289989e+00 2.46109561e+00 2.51555776e+00 24 -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 | -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 25 2.90896212e-02 9.54115352e-01 -1.65902834e+00 | 2.90896212e-02 9.54115352e-01 -1.65902834e+00 26 2.39228482e+00 -9.99565604e-01 1.76028592e+00 | 2.39228482e+00 -9.99565604e-01 1.76028592e+00 27 -1.16289989e+00 2.46109561e+00 2.51555776e+00 | -1.16289989e+00 2.46109561e+00 2.51555776e+00 28 -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 | -1.25847455e+00 -2.41564536e+00 -2.61681534e+00 29 2.90896212e-02 9.54115352e-01 -1.65902834e+00 | 2.90896212e-02 9.54115352e-01 -1.65902834e+00 30 2.39228482e+00 -9.99565604e-01 1.76028592e+00 | 2.39228482e+00 -9.99565604e-01 1.76028592e+00 31 -1.16289989e+00 2.46109561e+00 2.51555776e+00 | -1.16289989e+00 2.46109561e+00 2.51555776e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTF (Configuration in file "config-O-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)) = -7.747683445781631 2^p V(r_1,...,r_N) = -7.74768344578163 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 3.95474857e-01 -5.58423341e-01 -2.20837842e+00 | 3.95474857e-01 -5.58423341e-01 -2.20837842e+00 1 6.54203539e-01 -3.83153187e-01 -1.18244385e+00 | 6.54203539e-01 -3.83153187e-01 -1.18244385e+00 2 -7.04013819e-01 4.89208332e-01 1.73245864e+00 | -7.04013819e-01 4.89208332e-01 1.73245864e+00 3 -3.45664578e-01 4.52368197e-01 1.65836363e+00 | -3.45664578e-01 4.52368197e-01 1.65836363e+00 4 3.95474857e-01 -5.58423341e-01 -2.20837842e+00 | 3.95474857e-01 -5.58423341e-01 -2.20837842e+00 5 6.54203539e-01 -3.83153187e-01 -1.18244385e+00 | 6.54203539e-01 -3.83153187e-01 -1.18244385e+00 6 -7.04013819e-01 4.89208332e-01 1.73245864e+00 | -7.04013819e-01 4.89208332e-01 1.73245864e+00 7 -3.45664578e-01 4.52368197e-01 1.65836363e+00 | -3.45664578e-01 4.52368197e-01 1.65836363e+00 8 3.95474857e-01 -5.58423341e-01 -2.20837842e+00 | 3.95474857e-01 -5.58423341e-01 -2.20837842e+00 9 6.54203539e-01 -3.83153187e-01 -1.18244385e+00 | 6.54203539e-01 -3.83153187e-01 -1.18244385e+00 10 -7.04013819e-01 4.89208332e-01 1.73245864e+00 | -7.04013819e-01 4.89208332e-01 1.73245864e+00 11 -3.45664578e-01 4.52368197e-01 1.65836363e+00 | -3.45664578e-01 4.52368197e-01 1.65836363e+00 12 3.95474857e-01 -5.58423341e-01 -2.20837842e+00 | 3.95474857e-01 -5.58423341e-01 -2.20837842e+00 13 6.54203539e-01 -3.83153187e-01 -1.18244385e+00 | 6.54203539e-01 -3.83153187e-01 -1.18244385e+00 14 -7.04013819e-01 4.89208332e-01 1.73245864e+00 | -7.04013819e-01 4.89208332e-01 1.73245864e+00 15 -3.45664578e-01 4.52368197e-01 1.65836363e+00 | -3.45664578e-01 4.52368197e-01 1.65836363e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFT (Configuration in file "config-O-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)) = -2.2265225875430135 2^p V(r_1,...,r_N) = -2.2265225875430286 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 -3.91710995e+00 -4.04860154e+00 4.21708723e+00 | -3.91710995e+00 -4.04860154e+00 4.21708723e+00 1 1.65277093e+00 5.96709271e+00 3.64724114e+00 | 1.65277093e+00 5.96709271e+00 3.64724114e+00 2 3.89403028e+00 -6.08694721e+00 -5.81872511e+00 | 3.89403028e+00 -6.08694721e+00 -5.81872511e+00 3 -1.62969125e+00 4.16845604e+00 -2.04560326e+00 | -1.62969125e+00 4.16845604e+00 -2.04560326e+00 4 -3.91710995e+00 -4.04860154e+00 4.21708723e+00 | -3.91710995e+00 -4.04860154e+00 4.21708723e+00 5 1.65277093e+00 5.96709271e+00 3.64724114e+00 | 1.65277093e+00 5.96709271e+00 3.64724114e+00 6 3.89403028e+00 -6.08694721e+00 -5.81872511e+00 | 3.89403028e+00 -6.08694721e+00 -5.81872511e+00 7 -1.62969125e+00 4.16845604e+00 -2.04560326e+00 | -1.62969125e+00 4.16845604e+00 -2.04560326e+00 8 -3.91710995e+00 -4.04860154e+00 4.21708723e+00 | -3.91710995e+00 -4.04860154e+00 4.21708723e+00 9 1.65277093e+00 5.96709271e+00 3.64724114e+00 | 1.65277093e+00 5.96709271e+00 3.64724114e+00 10 3.89403028e+00 -6.08694721e+00 -5.81872511e+00 | 3.89403028e+00 -6.08694721e+00 -5.81872511e+00 11 -1.62969125e+00 4.16845604e+00 -2.04560326e+00 | -1.62969125e+00 4.16845604e+00 -2.04560326e+00 12 -3.91710995e+00 -4.04860154e+00 4.21708723e+00 | -3.91710995e+00 -4.04860154e+00 4.21708723e+00 13 1.65277093e+00 5.96709271e+00 3.64724114e+00 | 1.65277093e+00 5.96709271e+00 3.64724114e+00 14 3.89403028e+00 -6.08694721e+00 -5.81872511e+00 | 3.89403028e+00 -6.08694721e+00 -5.81872511e+00 15 -1.62969125e+00 4.16845604e+00 -2.04560326e+00 | -1.62969125e+00 4.16845604e+00 -2.04560326e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFF (Configuration in file "config-O-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)) = -6.313915700292893 2^p V(r_1,...,r_N) = -6.313915700292891 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 4.16453194e-01 -1.28896932e+00 -1.38024382e+00 | 4.16453194e-01 -1.28896932e+00 -1.38024382e+00 1 -5.72640310e-01 -1.30319399e-01 3.53358512e-01 | -5.72640310e-01 -1.30319399e-01 3.53358512e-01 2 1.18172659e-02 -5.03026998e-01 -1.33432906e-01 | 1.18172659e-02 -5.03026998e-01 -1.33432906e-01 3 1.44369850e-01 1.92231572e+00 1.16031822e+00 | 1.44369850e-01 1.92231572e+00 1.16031822e+00 4 4.16453194e-01 -1.28896932e+00 -1.38024382e+00 | 4.16453194e-01 -1.28896932e+00 -1.38024382e+00 5 -5.72640310e-01 -1.30319399e-01 3.53358512e-01 | -5.72640310e-01 -1.30319399e-01 3.53358512e-01 6 1.18172659e-02 -5.03026998e-01 -1.33432906e-01 | 1.18172659e-02 -5.03026998e-01 -1.33432906e-01 7 1.44369850e-01 1.92231572e+00 1.16031822e+00 | 1.44369850e-01 1.92231572e+00 1.16031822e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTT (Configuration in file "config-O-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)) = -3.5299747932699974 2^p V(r_1,...,r_N) = -3.529974793269987 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 -3.92983911e+00 -3.95486286e+00 2.18155622e+00 | -3.92983911e+00 -3.95486286e+00 2.18155622e+00 1 2.64259547e+00 -3.18238578e-02 7.10361732e-01 | 2.64259547e+00 -3.18238578e-02 7.10361732e-01 2 3.82754748e+00 5.42770501e-01 -1.06800558e+00 | 3.82754748e+00 5.42770501e-01 -1.06800558e+00 3 -2.54030384e+00 3.44391622e+00 -1.82391237e+00 | -2.54030384e+00 3.44391622e+00 -1.82391237e+00 4 -3.92983911e+00 -3.95486286e+00 2.18155622e+00 | -3.92983911e+00 -3.95486286e+00 2.18155622e+00 5 2.64259547e+00 -3.18238578e-02 7.10361732e-01 | 2.64259547e+00 -3.18238578e-02 7.10361732e-01 6 3.82754748e+00 5.42770501e-01 -1.06800558e+00 | 3.82754748e+00 5.42770501e-01 -1.06800558e+00 7 -2.54030384e+00 3.44391622e+00 -1.82391237e+00 | -2.54030384e+00 3.44391622e+00 -1.82391237e+00 8 -3.92983911e+00 -3.95486286e+00 2.18155622e+00 | -3.92983911e+00 -3.95486286e+00 2.18155622e+00 9 2.64259547e+00 -3.18238578e-02 7.10361732e-01 | 2.64259547e+00 -3.18238578e-02 7.10361732e-01 10 3.82754748e+00 5.42770501e-01 -1.06800558e+00 | 3.82754748e+00 5.42770501e-01 -1.06800558e+00 11 -2.54030384e+00 3.44391622e+00 -1.82391237e+00 | -2.54030384e+00 3.44391622e+00 -1.82391237e+00 12 -3.92983911e+00 -3.95486286e+00 2.18155622e+00 | -3.92983911e+00 -3.95486286e+00 2.18155622e+00 13 2.64259547e+00 -3.18238578e-02 7.10361732e-01 | 2.64259547e+00 -3.18238578e-02 7.10361732e-01 14 3.82754748e+00 5.42770501e-01 -1.06800558e+00 | 3.82754748e+00 5.42770501e-01 -1.06800558e+00 15 -2.54030384e+00 3.44391622e+00 -1.82391237e+00 | -2.54030384e+00 3.44391622e+00 -1.82391237e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTF (Configuration in file "config-O-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.044837778210535 2^p V(r_1,...,r_N) = -5.044837778210536 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 -7.14364105e-01 5.60221279e-01 -8.63138858e-01 | -7.14364105e-01 5.60221279e-01 -8.63138858e-01 1 1.60106335e-01 4.76339812e-01 -1.38616379e+00 | 1.60106335e-01 4.76339812e-01 -1.38616379e+00 2 1.45344756e+00 -4.98313549e-01 1.77232659e+00 | 1.45344756e+00 -4.98313549e-01 1.77232659e+00 3 -8.99189794e-01 -5.38247541e-01 4.76976049e-01 | -8.99189794e-01 -5.38247541e-01 4.76976049e-01 4 -7.14364105e-01 5.60221279e-01 -8.63138858e-01 | -7.14364105e-01 5.60221279e-01 -8.63138858e-01 5 1.60106335e-01 4.76339812e-01 -1.38616379e+00 | 1.60106335e-01 4.76339812e-01 -1.38616379e+00 6 1.45344756e+00 -4.98313549e-01 1.77232659e+00 | 1.45344756e+00 -4.98313549e-01 1.77232659e+00 7 -8.99189794e-01 -5.38247541e-01 4.76976049e-01 | -8.99189794e-01 -5.38247541e-01 4.76976049e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FFT (Configuration in file "config-O-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)) = -5.022236128334605 2^p V(r_1,...,r_N) = -5.022236128334606 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 -1.06868042e+00 -1.24884961e+00 4.94740776e-01 | -1.06868042e+00 -1.24884961e+00 4.94740776e-01 1 1.08710460e+00 1.32533232e+00 4.45549101e-01 | 1.08710460e+00 1.32533232e+00 4.45549101e-01 2 5.44012353e-01 -4.46803587e-01 -8.03425944e-01 | 5.44012353e-01 -4.46803587e-01 -8.03425944e-01 3 -5.62436530e-01 3.70320870e-01 -1.36863933e-01 | -5.62436530e-01 3.70320870e-01 -1.36863933e-01 4 -1.06868042e+00 -1.24884961e+00 4.94740776e-01 | -1.06868042e+00 -1.24884961e+00 4.94740776e-01 5 1.08710460e+00 1.32533232e+00 4.45549101e-01 | 1.08710460e+00 1.32533232e+00 4.45549101e-01 6 5.44012353e-01 -4.46803587e-01 -8.03425944e-01 | 5.44012353e-01 -4.46803587e-01 -8.03425944e-01 7 -5.62436530e-01 3.70320870e-01 -1.36863933e-01 | -5.62436530e-01 3.70320870e-01 -1.36863933e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe O, PBC = TTT (Configuration in file "config-FeO-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)) = -80.02002357929693 2^p V(r_1,...,r_N) = -80.02002357929685 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 -4.80116053e+00 -8.84437044e+00 -5.37086676e+00 | -4.80116053e+00 -8.84437044e+00 -5.37086676e+00 1 5.47554335e+00 5.89917032e+00 -5.23459266e+00 | 5.47554335e+00 5.89917032e+00 -5.23459266e+00 2 1.91053893e+00 6.64411252e-01 3.38458961e+00 | 1.91053893e+00 6.64411252e-01 3.38458961e+00 3 -2.58492176e+00 2.28078887e+00 7.22086981e+00 | -2.58492176e+00 2.28078887e+00 7.22086981e+00 4 -4.80116053e+00 -8.84437044e+00 -5.37086676e+00 | -4.80116053e+00 -8.84437044e+00 -5.37086676e+00 5 5.47554335e+00 5.89917032e+00 -5.23459266e+00 | 5.47554335e+00 5.89917032e+00 -5.23459266e+00 6 1.91053893e+00 6.64411252e-01 3.38458961e+00 | 1.91053893e+00 6.64411252e-01 3.38458961e+00 7 -2.58492176e+00 2.28078887e+00 7.22086981e+00 | -2.58492176e+00 2.28078887e+00 7.22086981e+00 8 -4.80116053e+00 -8.84437044e+00 -5.37086676e+00 | -4.80116053e+00 -8.84437044e+00 -5.37086676e+00 9 5.47554335e+00 5.89917032e+00 -5.23459266e+00 | 5.47554335e+00 5.89917032e+00 -5.23459266e+00 10 1.91053893e+00 6.64411252e-01 3.38458961e+00 | 1.91053893e+00 6.64411252e-01 3.38458961e+00 11 -2.58492176e+00 2.28078887e+00 7.22086981e+00 | -2.58492176e+00 2.28078887e+00 7.22086981e+00 12 -4.80116053e+00 -8.84437044e+00 -5.37086676e+00 | -4.80116053e+00 -8.84437044e+00 -5.37086676e+00 13 5.47554335e+00 5.89917032e+00 -5.23459266e+00 | 5.47554335e+00 5.89917032e+00 -5.23459266e+00 14 1.91053893e+00 6.64411252e-01 3.38458961e+00 | 1.91053893e+00 6.64411252e-01 3.38458961e+00 15 -2.58492176e+00 2.28078887e+00 7.22086981e+00 | -2.58492176e+00 2.28078887e+00 7.22086981e+00 16 -4.80116053e+00 -8.84437044e+00 -5.37086676e+00 | -4.80116053e+00 -8.84437044e+00 -5.37086676e+00 17 5.47554335e+00 5.89917032e+00 -5.23459266e+00 | 5.47554335e+00 5.89917032e+00 -5.23459266e+00 18 1.91053893e+00 6.64411252e-01 3.38458961e+00 | 1.91053893e+00 6.64411252e-01 3.38458961e+00 19 -2.58492176e+00 2.28078887e+00 7.22086981e+00 | -2.58492176e+00 2.28078887e+00 7.22086981e+00 20 -4.80116053e+00 -8.84437044e+00 -5.37086676e+00 | -4.80116053e+00 -8.84437044e+00 -5.37086676e+00 21 5.47554335e+00 5.89917032e+00 -5.23459266e+00 | 5.47554335e+00 5.89917032e+00 -5.23459266e+00 22 1.91053893e+00 6.64411252e-01 3.38458961e+00 | 1.91053893e+00 6.64411252e-01 3.38458961e+00 23 -2.58492176e+00 2.28078887e+00 7.22086981e+00 | -2.58492176e+00 2.28078887e+00 7.22086981e+00 24 -4.80116053e+00 -8.84437044e+00 -5.37086676e+00 | -4.80116053e+00 -8.84437044e+00 -5.37086676e+00 25 5.47554335e+00 5.89917032e+00 -5.23459266e+00 | 5.47554335e+00 5.89917032e+00 -5.23459266e+00 26 1.91053893e+00 6.64411252e-01 3.38458961e+00 | 1.91053893e+00 6.64411252e-01 3.38458961e+00 27 -2.58492176e+00 2.28078887e+00 7.22086981e+00 | -2.58492176e+00 2.28078887e+00 7.22086981e+00 28 -4.80116053e+00 -8.84437044e+00 -5.37086676e+00 | -4.80116053e+00 -8.84437044e+00 -5.37086676e+00 29 5.47554335e+00 5.89917032e+00 -5.23459266e+00 | 5.47554335e+00 5.89917032e+00 -5.23459266e+00 30 1.91053893e+00 6.64411252e-01 3.38458961e+00 | 1.91053893e+00 6.64411252e-01 3.38458961e+00 31 -2.58492176e+00 2.28078887e+00 7.22086981e+00 | -2.58492176e+00 2.28078887e+00 7.22086981e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe O, PBC = TTF (Configuration in file "config-FeO-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)) = -27.004289295884767 2^p V(r_1,...,r_N) = -27.00428929588479 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 1.34706264e+01 1.29992754e+01 -1.68591564e+00 | 1.34706264e+01 1.29992754e+01 -1.68591564e+00 1 -1.67539925e+01 -1.11108046e+01 -5.44224051e+00 | -1.67539925e+01 -1.11108046e+01 -5.44224051e+00 2 -4.48461750e+00 -4.02946467e-03 1.65585480e+00 | -4.48461750e+00 -4.02946467e-03 1.65585480e+00 3 7.76798354e+00 -1.88444136e+00 5.47230136e+00 | 7.76798354e+00 -1.88444136e+00 5.47230136e+00 4 1.34706264e+01 1.29992754e+01 -1.68591564e+00 | 1.34706264e+01 1.29992754e+01 -1.68591564e+00 5 -1.67539925e+01 -1.11108046e+01 -5.44224051e+00 | -1.67539925e+01 -1.11108046e+01 -5.44224051e+00 6 -4.48461750e+00 -4.02946467e-03 1.65585480e+00 | -4.48461750e+00 -4.02946467e-03 1.65585480e+00 7 7.76798354e+00 -1.88444136e+00 5.47230136e+00 | 7.76798354e+00 -1.88444136e+00 5.47230136e+00 8 1.34706264e+01 1.29992754e+01 -1.68591564e+00 | 1.34706264e+01 1.29992754e+01 -1.68591564e+00 9 -1.67539925e+01 -1.11108046e+01 -5.44224051e+00 | -1.67539925e+01 -1.11108046e+01 -5.44224051e+00 10 -4.48461750e+00 -4.02946467e-03 1.65585480e+00 | -4.48461750e+00 -4.02946467e-03 1.65585480e+00 11 7.76798354e+00 -1.88444136e+00 5.47230136e+00 | 7.76798354e+00 -1.88444136e+00 5.47230136e+00 12 1.34706264e+01 1.29992754e+01 -1.68591564e+00 | 1.34706264e+01 1.29992754e+01 -1.68591564e+00 13 -1.67539925e+01 -1.11108046e+01 -5.44224051e+00 | -1.67539925e+01 -1.11108046e+01 -5.44224051e+00 14 -4.48461750e+00 -4.02946467e-03 1.65585480e+00 | -4.48461750e+00 -4.02946467e-03 1.65585480e+00 15 7.76798354e+00 -1.88444136e+00 5.47230136e+00 | 7.76798354e+00 -1.88444136e+00 5.47230136e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe O, PBC = TFT (Configuration in file "config-FeO-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)) = -46.969645649578055 2^p V(r_1,...,r_N) = -46.969645649578034 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 -2.74008915e+00 -1.04316792e+01 -6.44279163e-01 | -2.74008915e+00 -1.04316792e+01 -6.44279163e-01 1 1.99982035e+00 7.51642374e+00 -1.19545724e+00 | 1.99982035e+00 7.51642374e+00 -1.19545724e+00 2 1.84808757e+00 -7.62098567e+00 3.28837898e+00 | 1.84808757e+00 -7.62098567e+00 3.28837898e+00 3 -1.10781877e+00 1.05362412e+01 -1.44864257e+00 | -1.10781877e+00 1.05362412e+01 -1.44864257e+00 4 -2.74008915e+00 -1.04316792e+01 -6.44279163e-01 | -2.74008915e+00 -1.04316792e+01 -6.44279163e-01 5 1.99982035e+00 7.51642374e+00 -1.19545724e+00 | 1.99982035e+00 7.51642374e+00 -1.19545724e+00 6 1.84808757e+00 -7.62098567e+00 3.28837898e+00 | 1.84808757e+00 -7.62098567e+00 3.28837898e+00 7 -1.10781877e+00 1.05362412e+01 -1.44864257e+00 | -1.10781877e+00 1.05362412e+01 -1.44864257e+00 8 -2.74008915e+00 -1.04316792e+01 -6.44279163e-01 | -2.74008915e+00 -1.04316792e+01 -6.44279163e-01 9 1.99982035e+00 7.51642374e+00 -1.19545724e+00 | 1.99982035e+00 7.51642374e+00 -1.19545724e+00 10 1.84808757e+00 -7.62098567e+00 3.28837898e+00 | 1.84808757e+00 -7.62098567e+00 3.28837898e+00 11 -1.10781877e+00 1.05362412e+01 -1.44864257e+00 | -1.10781877e+00 1.05362412e+01 -1.44864257e+00 12 -2.74008915e+00 -1.04316792e+01 -6.44279163e-01 | -2.74008915e+00 -1.04316792e+01 -6.44279163e-01 13 1.99982035e+00 7.51642374e+00 -1.19545724e+00 | 1.99982035e+00 7.51642374e+00 -1.19545724e+00 14 1.84808757e+00 -7.62098567e+00 3.28837898e+00 | 1.84808757e+00 -7.62098567e+00 3.28837898e+00 15 -1.10781877e+00 1.05362412e+01 -1.44864257e+00 | -1.10781877e+00 1.05362412e+01 -1.44864257e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe O, PBC = TFF (Configuration in file "config-FeO-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)) = -16.03750243537529 2^p V(r_1,...,r_N) = -16.03750243537529 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 -6.53687156e+00 -4.50494531e+00 -5.62216428e+00 | -6.53687156e+00 -4.50494531e+00 -5.62216428e+00 1 1.88028499e+00 1.01022810e+01 -3.41341927e+00 | 1.88028499e+00 1.01022810e+01 -3.41341927e+00 2 1.08917071e+01 -1.55943862e+01 5.62546227e+00 | 1.08917071e+01 -1.55943862e+01 5.62546227e+00 3 -6.23512050e+00 9.99705053e+00 3.41012127e+00 | -6.23512050e+00 9.99705053e+00 3.41012127e+00 4 -6.53687156e+00 -4.50494531e+00 -5.62216428e+00 | -6.53687156e+00 -4.50494531e+00 -5.62216428e+00 5 1.88028499e+00 1.01022810e+01 -3.41341927e+00 | 1.88028499e+00 1.01022810e+01 -3.41341927e+00 6 1.08917071e+01 -1.55943862e+01 5.62546227e+00 | 1.08917071e+01 -1.55943862e+01 5.62546227e+00 7 -6.23512050e+00 9.99705053e+00 3.41012127e+00 | -6.23512050e+00 9.99705053e+00 3.41012127e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe O, PBC = FTT (Configuration in file "config-FeO-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)) = -24.06866272031851 2^p V(r_1,...,r_N) = -24.068662720318464 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 -6.01958687e+00 2.04008772e-01 1.90514999e+00 | -6.01958687e+00 2.04008772e-01 1.90514999e+00 1 2.84766287e+01 -1.25164700e-02 2.53828428e+01 | 2.84766287e+01 -1.25164700e-02 2.53828428e+01 2 6.59601055e+00 1.02072456e+00 -4.28416971e+00 | 6.59601055e+00 1.02072456e+00 -4.28416971e+00 3 -2.90530524e+01 -1.21221687e+00 -2.30038231e+01 | -2.90530524e+01 -1.21221687e+00 -2.30038231e+01 4 -6.01958687e+00 2.04008772e-01 1.90514999e+00 | -6.01958687e+00 2.04008772e-01 1.90514999e+00 5 2.84766287e+01 -1.25164700e-02 2.53828428e+01 | 2.84766287e+01 -1.25164700e-02 2.53828428e+01 6 6.59601055e+00 1.02072456e+00 -4.28416971e+00 | 6.59601055e+00 1.02072456e+00 -4.28416971e+00 7 -2.90530524e+01 -1.21221687e+00 -2.30038231e+01 | -2.90530524e+01 -1.21221687e+00 -2.30038231e+01 8 -6.01958687e+00 2.04008772e-01 1.90514999e+00 | -6.01958687e+00 2.04008772e-01 1.90514999e+00 9 2.84766287e+01 -1.25164700e-02 2.53828428e+01 | 2.84766287e+01 -1.25164700e-02 2.53828428e+01 10 6.59601055e+00 1.02072456e+00 -4.28416971e+00 | 6.59601055e+00 1.02072456e+00 -4.28416971e+00 11 -2.90530524e+01 -1.21221687e+00 -2.30038231e+01 | -2.90530524e+01 -1.21221687e+00 -2.30038231e+01 12 -6.01958687e+00 2.04008772e-01 1.90514999e+00 | -6.01958687e+00 2.04008772e-01 1.90514999e+00 13 2.84766287e+01 -1.25164700e-02 2.53828428e+01 | 2.84766287e+01 -1.25164700e-02 2.53828428e+01 14 6.59601055e+00 1.02072456e+00 -4.28416971e+00 | 6.59601055e+00 1.02072456e+00 -4.28416971e+00 15 -2.90530524e+01 -1.21221687e+00 -2.30038231e+01 | -2.90530524e+01 -1.21221687e+00 -2.30038231e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe O, PBC = FTF (Configuration in file "config-FeO-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -21.308559811858384 2^p V(r_1,...,r_N) = -21.308559811858395 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 -1.96008695e+00 -8.35026506e+00 -1.25703917e+01 | -1.96008695e+00 -8.35026506e+00 -1.25703917e+01 1 3.45748998e+00 1.89288882e+00 -1.01784932e+01 | 3.45748998e+00 1.89288882e+00 -1.01784932e+01 2 9.54309477e-01 -5.29679909e-01 9.02628813e+00 | 9.54309477e-01 -5.29679909e-01 9.02628813e+00 3 -2.45171250e+00 6.98705615e+00 1.37225967e+01 | -2.45171250e+00 6.98705615e+00 1.37225967e+01 4 -1.96008695e+00 -8.35026506e+00 -1.25703917e+01 | -1.96008695e+00 -8.35026506e+00 -1.25703917e+01 5 3.45748998e+00 1.89288882e+00 -1.01784932e+01 | 3.45748998e+00 1.89288882e+00 -1.01784932e+01 6 9.54309477e-01 -5.29679909e-01 9.02628813e+00 | 9.54309477e-01 -5.29679909e-01 9.02628813e+00 7 -2.45171250e+00 6.98705615e+00 1.37225967e+01 | -2.45171250e+00 6.98705615e+00 1.37225967e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe O, PBC = FFT (Configuration in file "config-FeO-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)) = -19.112192468390546 2^p V(r_1,...,r_N) = -19.112192468390546 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 -5.78592617e+00 -7.16576601e+00 -3.07300540e+00 | -5.78592617e+00 -7.16576601e+00 -3.07300540e+00 1 7.95846780e+00 5.86759536e+00 -3.55540880e+00 | 7.95846780e+00 5.86759536e+00 -3.55540880e+00 2 1.20348765e+01 -1.22103453e+01 4.13090935e+00 | 1.20348765e+01 -1.22103453e+01 4.13090935e+00 3 -1.42074181e+01 1.35085159e+01 2.49750485e+00 | -1.42074181e+01 1.35085159e+01 2.49750485e+00 4 -5.78592617e+00 -7.16576601e+00 -3.07300540e+00 | -5.78592617e+00 -7.16576601e+00 -3.07300540e+00 5 7.95846780e+00 5.86759536e+00 -3.55540880e+00 | 7.95846780e+00 5.86759536e+00 -3.55540880e+00 6 1.20348765e+01 -1.22103453e+01 4.13090935e+00 | 1.20348765e+01 -1.22103453e+01 4.13090935e+00 7 -1.42074181e+01 1.35085159e+01 2.49750485e+00 | -1.42074181e+01 1.35085159e+01 2.49750485e+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. === Verification check vc-periodicity-support end (2022-08-05 19:44:54) ===