Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-30 10:16:12) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000 Supported species : Nb Zr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TTT (Configuration in file "config-Nb-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)) = 455145.667923833 2^p V(r_1,...,r_N) = 455145.66792383057 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 1.20698604e+06 -1.28631678e+06 2.70831208e+05 | 1.20698604e+06 -1.28631678e+06 2.70831208e+05 1 -1.23637041e+06 1.28660808e+06 -2.83887287e+05 | -1.23637041e+06 1.28660808e+06 -2.83887287e+05 2 6.28336683e+04 -4.86180124e+04 1.36109234e+04 | 6.28336683e+04 -4.86180124e+04 1.36109234e+04 3 -3.34492995e+04 4.83267129e+04 -5.54845116e+02 | -3.34492995e+04 4.83267129e+04 -5.54845116e+02 4 1.20698604e+06 -1.28631678e+06 2.70831208e+05 | 1.20698604e+06 -1.28631678e+06 2.70831208e+05 5 -1.23637041e+06 1.28660808e+06 -2.83887287e+05 | -1.23637041e+06 1.28660808e+06 -2.83887287e+05 6 6.28336683e+04 -4.86180124e+04 1.36109234e+04 | 6.28336683e+04 -4.86180124e+04 1.36109234e+04 7 -3.34492995e+04 4.83267129e+04 -5.54845116e+02 | -3.34492995e+04 4.83267129e+04 -5.54845116e+02 8 1.20698604e+06 -1.28631678e+06 2.70831208e+05 | 1.20698604e+06 -1.28631678e+06 2.70831208e+05 9 -1.23637041e+06 1.28660808e+06 -2.83887287e+05 | -1.23637041e+06 1.28660808e+06 -2.83887287e+05 10 6.28336683e+04 -4.86180124e+04 1.36109234e+04 | 6.28336683e+04 -4.86180124e+04 1.36109234e+04 11 -3.34492995e+04 4.83267129e+04 -5.54845116e+02 | -3.34492995e+04 4.83267129e+04 -5.54845116e+02 12 1.20698604e+06 -1.28631678e+06 2.70831208e+05 | 1.20698604e+06 -1.28631678e+06 2.70831208e+05 13 -1.23637041e+06 1.28660808e+06 -2.83887287e+05 | -1.23637041e+06 1.28660808e+06 -2.83887287e+05 14 6.28336683e+04 -4.86180124e+04 1.36109234e+04 | 6.28336683e+04 -4.86180124e+04 1.36109234e+04 15 -3.34492995e+04 4.83267129e+04 -5.54845116e+02 | -3.34492995e+04 4.83267129e+04 -5.54845116e+02 16 1.20698604e+06 -1.28631678e+06 2.70831208e+05 | 1.20698604e+06 -1.28631678e+06 2.70831208e+05 17 -1.23637041e+06 1.28660808e+06 -2.83887287e+05 | -1.23637041e+06 1.28660808e+06 -2.83887287e+05 18 6.28336683e+04 -4.86180124e+04 1.36109234e+04 | 6.28336683e+04 -4.86180124e+04 1.36109234e+04 19 -3.34492995e+04 4.83267129e+04 -5.54845116e+02 | -3.34492995e+04 4.83267129e+04 -5.54845116e+02 20 1.20698604e+06 -1.28631678e+06 2.70831208e+05 | 1.20698604e+06 -1.28631678e+06 2.70831208e+05 21 -1.23637041e+06 1.28660808e+06 -2.83887287e+05 | -1.23637041e+06 1.28660808e+06 -2.83887287e+05 22 6.28336683e+04 -4.86180124e+04 1.36109234e+04 | 6.28336683e+04 -4.86180124e+04 1.36109234e+04 23 -3.34492995e+04 4.83267129e+04 -5.54845116e+02 | -3.34492995e+04 4.83267129e+04 -5.54845116e+02 24 1.20698604e+06 -1.28631678e+06 2.70831208e+05 | 1.20698604e+06 -1.28631678e+06 2.70831208e+05 25 -1.23637041e+06 1.28660808e+06 -2.83887287e+05 | -1.23637041e+06 1.28660808e+06 -2.83887287e+05 26 6.28336683e+04 -4.86180124e+04 1.36109234e+04 | 6.28336683e+04 -4.86180124e+04 1.36109234e+04 27 -3.34492995e+04 4.83267129e+04 -5.54845116e+02 | -3.34492995e+04 4.83267129e+04 -5.54845116e+02 28 1.20698604e+06 -1.28631678e+06 2.70831208e+05 | 1.20698604e+06 -1.28631678e+06 2.70831208e+05 29 -1.23637041e+06 1.28660808e+06 -2.83887287e+05 | -1.23637041e+06 1.28660808e+06 -2.83887287e+05 30 6.28336683e+04 -4.86180124e+04 1.36109234e+04 | 6.28336683e+04 -4.86180124e+04 1.36109234e+04 31 -3.34492995e+04 4.83267129e+04 -5.54845116e+02 | -3.34492995e+04 4.83267129e+04 -5.54845116e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TTF (Configuration in file "config-Nb-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)) = 5989.288991146566 2^p V(r_1,...,r_N) = 5989.288991146572 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 -4.54970891e+03 -4.91391245e+03 -1.53478521e+03 | -4.54970891e+03 -4.91391245e+03 -1.53478521e+03 1 2.30056242e+04 1.09903006e+04 -2.80771965e+04 | 2.30056242e+04 1.09903006e+04 -2.80771965e+04 2 1.37453758e+03 -1.00921137e+04 1.27232407e+04 | 1.37453758e+03 -1.00921137e+04 1.27232407e+04 3 -1.98304529e+04 4.01572557e+03 1.68887410e+04 | -1.98304529e+04 4.01572557e+03 1.68887410e+04 4 -4.54970891e+03 -4.91391245e+03 -1.53478521e+03 | -4.54970891e+03 -4.91391245e+03 -1.53478521e+03 5 2.30056242e+04 1.09903006e+04 -2.80771965e+04 | 2.30056242e+04 1.09903006e+04 -2.80771965e+04 6 1.37453758e+03 -1.00921137e+04 1.27232407e+04 | 1.37453758e+03 -1.00921137e+04 1.27232407e+04 7 -1.98304529e+04 4.01572557e+03 1.68887410e+04 | -1.98304529e+04 4.01572557e+03 1.68887410e+04 8 -4.54970891e+03 -4.91391245e+03 -1.53478521e+03 | -4.54970891e+03 -4.91391245e+03 -1.53478521e+03 9 2.30056242e+04 1.09903006e+04 -2.80771965e+04 | 2.30056242e+04 1.09903006e+04 -2.80771965e+04 10 1.37453758e+03 -1.00921137e+04 1.27232407e+04 | 1.37453758e+03 -1.00921137e+04 1.27232407e+04 11 -1.98304529e+04 4.01572557e+03 1.68887410e+04 | -1.98304529e+04 4.01572557e+03 1.68887410e+04 12 -4.54970891e+03 -4.91391245e+03 -1.53478521e+03 | -4.54970891e+03 -4.91391245e+03 -1.53478521e+03 13 2.30056242e+04 1.09903006e+04 -2.80771965e+04 | 2.30056242e+04 1.09903006e+04 -2.80771965e+04 14 1.37453758e+03 -1.00921137e+04 1.27232407e+04 | 1.37453758e+03 -1.00921137e+04 1.27232407e+04 15 -1.98304529e+04 4.01572557e+03 1.68887410e+04 | -1.98304529e+04 4.01572557e+03 1.68887410e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TFT (Configuration in file "config-Nb-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)) = 9338842.246451313 2^p V(r_1,...,r_N) = 9338842.246451376 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 -4.55909221e+06 -1.93615181e+07 -2.20894115e+07 | -4.55909221e+06 -1.93615181e+07 -2.20894115e+07 1 2.47090500e+07 4.15469078e+06 -1.91942031e+07 | 2.47090500e+07 4.15469078e+06 -1.91942031e+07 2 1.19958399e+07 -1.17004684e+07 2.69517755e+06 | 1.19958399e+07 -1.17004684e+07 2.69517755e+06 3 -3.21457977e+07 2.69072957e+07 3.85884371e+07 | -3.21457977e+07 2.69072957e+07 3.85884371e+07 4 -4.55909221e+06 -1.93615181e+07 -2.20894115e+07 | -4.55909221e+06 -1.93615181e+07 -2.20894115e+07 5 2.47090500e+07 4.15469078e+06 -1.91942031e+07 | 2.47090500e+07 4.15469078e+06 -1.91942031e+07 6 1.19958399e+07 -1.17004684e+07 2.69517755e+06 | 1.19958399e+07 -1.17004684e+07 2.69517755e+06 7 -3.21457977e+07 2.69072957e+07 3.85884371e+07 | -3.21457977e+07 2.69072957e+07 3.85884371e+07 8 -4.55909221e+06 -1.93615181e+07 -2.20894115e+07 | -4.55909221e+06 -1.93615181e+07 -2.20894115e+07 9 2.47090500e+07 4.15469078e+06 -1.91942031e+07 | 2.47090500e+07 4.15469078e+06 -1.91942031e+07 10 1.19958399e+07 -1.17004684e+07 2.69517755e+06 | 1.19958399e+07 -1.17004684e+07 2.69517755e+06 11 -3.21457977e+07 2.69072957e+07 3.85884371e+07 | -3.21457977e+07 2.69072957e+07 3.85884371e+07 12 -4.55909221e+06 -1.93615181e+07 -2.20894115e+07 | -4.55909221e+06 -1.93615181e+07 -2.20894115e+07 13 2.47090500e+07 4.15469078e+06 -1.91942031e+07 | 2.47090500e+07 4.15469078e+06 -1.91942031e+07 14 1.19958399e+07 -1.17004684e+07 2.69517755e+06 | 1.19958399e+07 -1.17004684e+07 2.69517755e+06 15 -3.21457977e+07 2.69072957e+07 3.85884371e+07 | -3.21457977e+07 2.69072957e+07 3.85884371e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TFF (Configuration in file "config-Nb-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)) = 564817802.941616 2^p V(r_1,...,r_N) = 564817802.9416128 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 4.35345236e+09 -6.80163798e+09 -4.52669582e+07 | 4.35345236e+09 -6.80163798e+09 -4.52669582e+07 1 -5.03285104e+09 5.34044943e+09 -1.06321801e+09 | -5.03285104e+09 5.34044943e+09 -1.06321801e+09 2 6.80803524e+07 -6.03096053e+07 2.16066037e+07 | 6.80803524e+07 -6.03096053e+07 2.16066037e+07 3 6.11318328e+08 1.52149816e+09 1.08687836e+09 | 6.11318328e+08 1.52149816e+09 1.08687836e+09 4 4.35345236e+09 -6.80163798e+09 -4.52669582e+07 | 4.35345236e+09 -6.80163798e+09 -4.52669582e+07 5 -5.03285104e+09 5.34044943e+09 -1.06321801e+09 | -5.03285104e+09 5.34044943e+09 -1.06321801e+09 6 6.80803524e+07 -6.03096053e+07 2.16066037e+07 | 6.80803524e+07 -6.03096053e+07 2.16066037e+07 7 6.11318328e+08 1.52149816e+09 1.08687836e+09 | 6.11318328e+08 1.52149816e+09 1.08687836e+09 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FTT (Configuration in file "config-Nb-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)) = 2230586.606682321 2^p V(r_1,...,r_N) = 2230586.606682346 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 -8.30110791e+06 3.40869852e+06 -8.93414667e+06 | -8.30110791e+06 3.40869852e+06 -8.93414667e+06 1 2.40471989e+06 -3.78851598e+06 -2.70716879e+06 | 2.40471989e+06 -3.78851598e+06 -2.70716879e+06 2 6.63901102e+06 5.07373065e+05 1.15345136e+07 | 6.63901102e+06 5.07373065e+05 1.15345136e+07 3 -7.42623004e+05 -1.27555610e+05 1.06801813e+05 | -7.42623004e+05 -1.27555610e+05 1.06801813e+05 4 -8.30110791e+06 3.40869852e+06 -8.93414667e+06 | -8.30110791e+06 3.40869852e+06 -8.93414667e+06 5 2.40471989e+06 -3.78851598e+06 -2.70716879e+06 | 2.40471989e+06 -3.78851598e+06 -2.70716879e+06 6 6.63901102e+06 5.07373065e+05 1.15345136e+07 | 6.63901102e+06 5.07373065e+05 1.15345136e+07 7 -7.42623004e+05 -1.27555610e+05 1.06801813e+05 | -7.42623004e+05 -1.27555610e+05 1.06801813e+05 8 -8.30110791e+06 3.40869852e+06 -8.93414667e+06 | -8.30110791e+06 3.40869852e+06 -8.93414667e+06 9 2.40471989e+06 -3.78851598e+06 -2.70716879e+06 | 2.40471989e+06 -3.78851598e+06 -2.70716879e+06 10 6.63901102e+06 5.07373065e+05 1.15345136e+07 | 6.63901102e+06 5.07373065e+05 1.15345136e+07 11 -7.42623004e+05 -1.27555610e+05 1.06801813e+05 | -7.42623004e+05 -1.27555610e+05 1.06801813e+05 12 -8.30110791e+06 3.40869852e+06 -8.93414667e+06 | -8.30110791e+06 3.40869852e+06 -8.93414667e+06 13 2.40471989e+06 -3.78851598e+06 -2.70716879e+06 | 2.40471989e+06 -3.78851598e+06 -2.70716879e+06 14 6.63901102e+06 5.07373065e+05 1.15345136e+07 | 6.63901102e+06 5.07373065e+05 1.15345136e+07 15 -7.42623004e+05 -1.27555610e+05 1.06801813e+05 | -7.42623004e+05 -1.27555610e+05 1.06801813e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FTF (Configuration in file "config-Nb-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)) = 82219.15999996493 2^p V(r_1,...,r_N) = 82219.15999996531 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 -5.39124900e+04 2.75894434e+05 -2.96688755e+05 | -5.39124900e+04 2.75894434e+05 -2.96688755e+05 1 5.72463892e+04 6.85530922e+05 -5.68726104e+05 | 5.72463892e+04 6.85530922e+05 -5.68726104e+05 2 4.04076977e+04 -6.80999616e+05 6.09239502e+05 | 4.04076977e+04 -6.80999616e+05 6.09239502e+05 3 -4.37415969e+04 -2.80425740e+05 2.56175357e+05 | -4.37415969e+04 -2.80425740e+05 2.56175357e+05 4 -5.39124900e+04 2.75894434e+05 -2.96688755e+05 | -5.39124900e+04 2.75894434e+05 -2.96688755e+05 5 5.72463892e+04 6.85530922e+05 -5.68726104e+05 | 5.72463892e+04 6.85530922e+05 -5.68726104e+05 6 4.04076977e+04 -6.80999616e+05 6.09239502e+05 | 4.04076977e+04 -6.80999616e+05 6.09239502e+05 7 -4.37415969e+04 -2.80425740e+05 2.56175357e+05 | -4.37415969e+04 -2.80425740e+05 2.56175357e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FFT (Configuration in file "config-Nb-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)) = 10.406305178437705 2^p V(r_1,...,r_N) = 10.406305178437487 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 -2.24831780e+02 -2.85003275e+02 -4.13186733e+02 | -2.24831780e+02 -2.85003275e+02 -4.13186733e+02 1 4.32482653e+01 2.18783389e+01 2.78533348e+01 | 4.32482653e+01 2.18783389e+01 2.78533348e+01 2 2.61949974e+02 5.94965803e+00 1.95841781e+02 | 2.61949974e+02 5.94965803e+00 1.95841781e+02 3 -8.03664588e+01 2.57175278e+02 1.89491617e+02 | -8.03664588e+01 2.57175278e+02 1.89491617e+02 4 -2.24831780e+02 -2.85003275e+02 -4.13186733e+02 | -2.24831780e+02 -2.85003275e+02 -4.13186733e+02 5 4.32482653e+01 2.18783389e+01 2.78533348e+01 | 4.32482653e+01 2.18783389e+01 2.78533348e+01 6 2.61949974e+02 5.94965803e+00 1.95841781e+02 | 2.61949974e+02 5.94965803e+00 1.95841781e+02 7 -8.03664588e+01 2.57175278e+02 1.89491617e+02 | -8.03664588e+01 2.57175278e+02 1.89491617e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTT (Configuration in file "config-Zr-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)) = 204.7110797127373 2^p V(r_1,...,r_N) = 204.7110797127382 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 -4.52212102e+00 7.07012620e+00 -9.04208531e+00 | -4.52212102e+00 7.07012620e+00 -9.04208531e+00 1 5.60771962e+00 4.34927622e+00 -1.14527368e+01 | 5.60771962e+00 4.34927622e+00 -1.14527368e+01 2 1.06882937e+01 -1.29997984e+01 9.54876524e+00 | 1.06882937e+01 -1.29997984e+01 9.54876524e+00 3 -1.17738923e+01 1.58039592e+00 1.09460568e+01 | -1.17738923e+01 1.58039592e+00 1.09460568e+01 4 -4.52212102e+00 7.07012620e+00 -9.04208531e+00 | -4.52212102e+00 7.07012620e+00 -9.04208531e+00 5 5.60771962e+00 4.34927622e+00 -1.14527368e+01 | 5.60771962e+00 4.34927622e+00 -1.14527368e+01 6 1.06882937e+01 -1.29997984e+01 9.54876524e+00 | 1.06882937e+01 -1.29997984e+01 9.54876524e+00 7 -1.17738923e+01 1.58039592e+00 1.09460568e+01 | -1.17738923e+01 1.58039592e+00 1.09460568e+01 8 -4.52212102e+00 7.07012620e+00 -9.04208531e+00 | -4.52212102e+00 7.07012620e+00 -9.04208531e+00 9 5.60771962e+00 4.34927622e+00 -1.14527368e+01 | 5.60771962e+00 4.34927622e+00 -1.14527368e+01 10 1.06882937e+01 -1.29997984e+01 9.54876524e+00 | 1.06882937e+01 -1.29997984e+01 9.54876524e+00 11 -1.17738923e+01 1.58039592e+00 1.09460568e+01 | -1.17738923e+01 1.58039592e+00 1.09460568e+01 12 -4.52212102e+00 7.07012620e+00 -9.04208531e+00 | -4.52212102e+00 7.07012620e+00 -9.04208531e+00 13 5.60771962e+00 4.34927622e+00 -1.14527368e+01 | 5.60771962e+00 4.34927622e+00 -1.14527368e+01 14 1.06882937e+01 -1.29997984e+01 9.54876524e+00 | 1.06882937e+01 -1.29997984e+01 9.54876524e+00 15 -1.17738923e+01 1.58039592e+00 1.09460568e+01 | -1.17738923e+01 1.58039592e+00 1.09460568e+01 16 -4.52212102e+00 7.07012620e+00 -9.04208531e+00 | -4.52212102e+00 7.07012620e+00 -9.04208531e+00 17 5.60771962e+00 4.34927622e+00 -1.14527368e+01 | 5.60771962e+00 4.34927622e+00 -1.14527368e+01 18 1.06882937e+01 -1.29997984e+01 9.54876524e+00 | 1.06882937e+01 -1.29997984e+01 9.54876524e+00 19 -1.17738923e+01 1.58039592e+00 1.09460568e+01 | -1.17738923e+01 1.58039592e+00 1.09460568e+01 20 -4.52212102e+00 7.07012620e+00 -9.04208531e+00 | -4.52212102e+00 7.07012620e+00 -9.04208531e+00 21 5.60771962e+00 4.34927622e+00 -1.14527368e+01 | 5.60771962e+00 4.34927622e+00 -1.14527368e+01 22 1.06882937e+01 -1.29997984e+01 9.54876524e+00 | 1.06882937e+01 -1.29997984e+01 9.54876524e+00 23 -1.17738923e+01 1.58039592e+00 1.09460568e+01 | -1.17738923e+01 1.58039592e+00 1.09460568e+01 24 -4.52212102e+00 7.07012620e+00 -9.04208531e+00 | -4.52212102e+00 7.07012620e+00 -9.04208531e+00 25 5.60771962e+00 4.34927622e+00 -1.14527368e+01 | 5.60771962e+00 4.34927622e+00 -1.14527368e+01 26 1.06882937e+01 -1.29997984e+01 9.54876524e+00 | 1.06882937e+01 -1.29997984e+01 9.54876524e+00 27 -1.17738923e+01 1.58039592e+00 1.09460568e+01 | -1.17738923e+01 1.58039592e+00 1.09460568e+01 28 -4.52212102e+00 7.07012620e+00 -9.04208531e+00 | -4.52212102e+00 7.07012620e+00 -9.04208531e+00 29 5.60771962e+00 4.34927622e+00 -1.14527368e+01 | 5.60771962e+00 4.34927622e+00 -1.14527368e+01 30 1.06882937e+01 -1.29997984e+01 9.54876524e+00 | 1.06882937e+01 -1.29997984e+01 9.54876524e+00 31 -1.17738923e+01 1.58039592e+00 1.09460568e+01 | -1.17738923e+01 1.58039592e+00 1.09460568e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTF (Configuration in file "config-Zr-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)) = 66.72270215990733 2^p V(r_1,...,r_N) = 66.72270215990736 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 -2.60664450e+00 -9.16599474e+00 -2.29003603e+01 | -2.60664450e+00 -9.16599474e+00 -2.29003603e+01 1 4.09191665e+00 8.86122090e+00 -2.26295643e+01 | 4.09191665e+00 8.86122090e+00 -2.26295643e+01 2 -9.73532849e-01 -2.82639701e+00 2.41109370e+01 | -9.73532849e-01 -2.82639701e+00 2.41109370e+01 3 -5.11739302e-01 3.13117085e+00 2.14189876e+01 | -5.11739302e-01 3.13117085e+00 2.14189876e+01 4 -2.60664450e+00 -9.16599474e+00 -2.29003603e+01 | -2.60664450e+00 -9.16599474e+00 -2.29003603e+01 5 4.09191665e+00 8.86122090e+00 -2.26295643e+01 | 4.09191665e+00 8.86122090e+00 -2.26295643e+01 6 -9.73532849e-01 -2.82639701e+00 2.41109370e+01 | -9.73532849e-01 -2.82639701e+00 2.41109370e+01 7 -5.11739302e-01 3.13117085e+00 2.14189876e+01 | -5.11739302e-01 3.13117085e+00 2.14189876e+01 8 -2.60664450e+00 -9.16599474e+00 -2.29003603e+01 | -2.60664450e+00 -9.16599474e+00 -2.29003603e+01 9 4.09191665e+00 8.86122090e+00 -2.26295643e+01 | 4.09191665e+00 8.86122090e+00 -2.26295643e+01 10 -9.73532849e-01 -2.82639701e+00 2.41109370e+01 | -9.73532849e-01 -2.82639701e+00 2.41109370e+01 11 -5.11739302e-01 3.13117085e+00 2.14189876e+01 | -5.11739302e-01 3.13117085e+00 2.14189876e+01 12 -2.60664450e+00 -9.16599474e+00 -2.29003603e+01 | -2.60664450e+00 -9.16599474e+00 -2.29003603e+01 13 4.09191665e+00 8.86122090e+00 -2.26295643e+01 | 4.09191665e+00 8.86122090e+00 -2.26295643e+01 14 -9.73532849e-01 -2.82639701e+00 2.41109370e+01 | -9.73532849e-01 -2.82639701e+00 2.41109370e+01 15 -5.11739302e-01 3.13117085e+00 2.14189876e+01 | -5.11739302e-01 3.13117085e+00 2.14189876e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFT (Configuration in file "config-Zr-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)) = 165.42228109990617 2^p V(r_1,...,r_N) = 165.4222810999065 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 -6.67613825e+00 -3.62201482e+01 -1.35787722e+01 | -6.67613825e+00 -3.62201482e+01 -1.35787722e+01 1 1.91055015e+01 3.06572657e+01 -2.51462973e+01 | 1.91055015e+01 3.06572657e+01 -2.51462973e+01 2 1.12316946e+01 -3.29508753e+01 1.55535777e+01 | 1.12316946e+01 -3.29508753e+01 1.55535777e+01 3 -2.36610578e+01 3.85137577e+01 2.31714918e+01 | -2.36610578e+01 3.85137577e+01 2.31714918e+01 4 -6.67613825e+00 -3.62201482e+01 -1.35787722e+01 | -6.67613825e+00 -3.62201482e+01 -1.35787722e+01 5 1.91055015e+01 3.06572657e+01 -2.51462973e+01 | 1.91055015e+01 3.06572657e+01 -2.51462973e+01 6 1.12316946e+01 -3.29508753e+01 1.55535777e+01 | 1.12316946e+01 -3.29508753e+01 1.55535777e+01 7 -2.36610578e+01 3.85137577e+01 2.31714918e+01 | -2.36610578e+01 3.85137577e+01 2.31714918e+01 8 -6.67613825e+00 -3.62201482e+01 -1.35787722e+01 | -6.67613825e+00 -3.62201482e+01 -1.35787722e+01 9 1.91055015e+01 3.06572657e+01 -2.51462973e+01 | 1.91055015e+01 3.06572657e+01 -2.51462973e+01 10 1.12316946e+01 -3.29508753e+01 1.55535777e+01 | 1.12316946e+01 -3.29508753e+01 1.55535777e+01 11 -2.36610578e+01 3.85137577e+01 2.31714918e+01 | -2.36610578e+01 3.85137577e+01 2.31714918e+01 12 -6.67613825e+00 -3.62201482e+01 -1.35787722e+01 | -6.67613825e+00 -3.62201482e+01 -1.35787722e+01 13 1.91055015e+01 3.06572657e+01 -2.51462973e+01 | 1.91055015e+01 3.06572657e+01 -2.51462973e+01 14 1.12316946e+01 -3.29508753e+01 1.55535777e+01 | 1.12316946e+01 -3.29508753e+01 1.55535777e+01 15 -2.36610578e+01 3.85137577e+01 2.31714918e+01 | -2.36610578e+01 3.85137577e+01 2.31714918e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFF (Configuration in file "config-Zr-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)) = 18.084758922842216 2^p V(r_1,...,r_N) = 18.084758922842205 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 6.90365344e+00 -1.74859854e+01 -1.66267252e+01 | 6.90365344e+00 -1.74859854e+01 -1.66267252e+01 1 -8.52656974e+00 1.86194967e+01 -1.50533142e+01 | -8.52656974e+00 1.86194967e+01 -1.50533142e+01 2 -1.10691757e+01 -2.12509825e+01 1.53126332e+01 | -1.10691757e+01 -2.12509825e+01 1.53126332e+01 3 1.26920920e+01 2.01174713e+01 1.63674061e+01 | 1.26920920e+01 2.01174713e+01 1.63674061e+01 4 6.90365344e+00 -1.74859854e+01 -1.66267252e+01 | 6.90365344e+00 -1.74859854e+01 -1.66267252e+01 5 -8.52656974e+00 1.86194967e+01 -1.50533142e+01 | -8.52656974e+00 1.86194967e+01 -1.50533142e+01 6 -1.10691757e+01 -2.12509825e+01 1.53126332e+01 | -1.10691757e+01 -2.12509825e+01 1.53126332e+01 7 1.26920920e+01 2.01174713e+01 1.63674061e+01 | 1.26920920e+01 2.01174713e+01 1.63674061e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTT (Configuration in file "config-Zr-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)) = 99.8243740383623 2^p V(r_1,...,r_N) = 99.82437403836235 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 -2.93317492e+01 2.78880680e+00 -4.39534831e+00 | -2.93317492e+01 2.78880680e+00 -4.39534831e+00 1 2.65537727e+01 -6.48734081e+00 -3.12221989e+00 | 2.65537727e+01 -6.48734081e+00 -3.12221989e+00 2 2.95183800e+01 5.17700428e+00 7.26392010e+00 | 2.95183800e+01 5.17700428e+00 7.26392010e+00 3 -2.67404035e+01 -1.47847028e+00 2.53648098e-01 | -2.67404035e+01 -1.47847028e+00 2.53648098e-01 4 -2.93317492e+01 2.78880680e+00 -4.39534831e+00 | -2.93317492e+01 2.78880680e+00 -4.39534831e+00 5 2.65537727e+01 -6.48734081e+00 -3.12221989e+00 | 2.65537727e+01 -6.48734081e+00 -3.12221989e+00 6 2.95183800e+01 5.17700428e+00 7.26392010e+00 | 2.95183800e+01 5.17700428e+00 7.26392010e+00 7 -2.67404035e+01 -1.47847028e+00 2.53648098e-01 | -2.67404035e+01 -1.47847028e+00 2.53648098e-01 8 -2.93317492e+01 2.78880680e+00 -4.39534831e+00 | -2.93317492e+01 2.78880680e+00 -4.39534831e+00 9 2.65537727e+01 -6.48734081e+00 -3.12221989e+00 | 2.65537727e+01 -6.48734081e+00 -3.12221989e+00 10 2.95183800e+01 5.17700428e+00 7.26392010e+00 | 2.95183800e+01 5.17700428e+00 7.26392010e+00 11 -2.67404035e+01 -1.47847028e+00 2.53648098e-01 | -2.67404035e+01 -1.47847028e+00 2.53648098e-01 12 -2.93317492e+01 2.78880680e+00 -4.39534831e+00 | -2.93317492e+01 2.78880680e+00 -4.39534831e+00 13 2.65537727e+01 -6.48734081e+00 -3.12221989e+00 | 2.65537727e+01 -6.48734081e+00 -3.12221989e+00 14 2.95183800e+01 5.17700428e+00 7.26392010e+00 | 2.95183800e+01 5.17700428e+00 7.26392010e+00 15 -2.67404035e+01 -1.47847028e+00 2.53648098e-01 | -2.67404035e+01 -1.47847028e+00 2.53648098e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTF (Configuration in file "config-Zr-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)) = 48.17917212074906 2^p V(r_1,...,r_N) = 48.179172120749065 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 -2.42173475e+01 -2.28285304e+01 -2.79190861e+01 | -2.42173475e+01 -2.28285304e+01 -2.79190861e+01 1 3.10294186e+01 1.18418808e+01 -2.52141396e+01 | 3.10294186e+01 1.18418808e+01 -2.52141396e+01 2 1.95282415e+01 -6.98657386e+00 1.91201441e+01 | 1.95282415e+01 -6.98657386e+00 1.91201441e+01 3 -2.63403126e+01 1.79732235e+01 3.40130815e+01 | -2.63403126e+01 1.79732235e+01 3.40130815e+01 4 -2.42173475e+01 -2.28285304e+01 -2.79190861e+01 | -2.42173475e+01 -2.28285304e+01 -2.79190861e+01 5 3.10294186e+01 1.18418808e+01 -2.52141396e+01 | 3.10294186e+01 1.18418808e+01 -2.52141396e+01 6 1.95282415e+01 -6.98657386e+00 1.91201441e+01 | 1.95282415e+01 -6.98657386e+00 1.91201441e+01 7 -2.63403126e+01 1.79732235e+01 3.40130815e+01 | -2.63403126e+01 1.79732235e+01 3.40130815e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FFT (Configuration in file "config-Zr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 21.310372024477637 2^p V(r_1,...,r_N) = 21.310372024477633 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 -1.78081002e+01 -1.70977688e+01 6.61556511e+00 | -1.78081002e+01 -1.70977688e+01 6.61556511e+00 1 1.94089891e+01 1.84649621e+01 1.02152142e+01 | 1.94089891e+01 1.84649621e+01 1.02152142e+01 2 2.16885210e+01 -1.51672345e+01 -7.77931842e+00 | 2.16885210e+01 -1.51672345e+01 -7.77931842e+00 3 -2.32894100e+01 1.38000411e+01 -9.05146090e+00 | -2.32894100e+01 1.38000411e+01 -9.05146090e+00 4 -1.78081002e+01 -1.70977688e+01 6.61556511e+00 | -1.78081002e+01 -1.70977688e+01 6.61556511e+00 5 1.94089891e+01 1.84649621e+01 1.02152142e+01 | 1.94089891e+01 1.84649621e+01 1.02152142e+01 6 2.16885210e+01 -1.51672345e+01 -7.77931842e+00 | 2.16885210e+01 -1.51672345e+01 -7.77931842e+00 7 -2.32894100e+01 1.38000411e+01 -9.05146090e+00 | -2.32894100e+01 1.38000411e+01 -9.05146090e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Zr, PBC = TTT (Configuration in file "config-NbZr-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)) = 1223.4310735398872 2^p V(r_1,...,r_N) = 1223.4310735398653 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 3.72214136e+03 8.55705163e+02 -3.56993088e+03 | 3.72214136e+03 8.55705163e+02 -3.56993088e+03 1 -3.45471777e+00 3.85880812e+00 -3.99633166e+00 | -3.45471777e+00 3.85880812e+00 -3.99633166e+00 2 -3.72282376e+03 -8.65669401e+02 3.57011968e+03 | -3.72282376e+03 -8.65669401e+02 3.57011968e+03 3 4.13712355e+00 6.10543002e+00 3.80753298e+00 | 4.13712355e+00 6.10543002e+00 3.80753298e+00 4 3.72214136e+03 8.55705163e+02 -3.56993088e+03 | 3.72214136e+03 8.55705163e+02 -3.56993088e+03 5 -3.45471777e+00 3.85880812e+00 -3.99633166e+00 | -3.45471777e+00 3.85880812e+00 -3.99633166e+00 6 -3.72282376e+03 -8.65669401e+02 3.57011968e+03 | -3.72282376e+03 -8.65669401e+02 3.57011968e+03 7 4.13712355e+00 6.10543002e+00 3.80753298e+00 | 4.13712355e+00 6.10543002e+00 3.80753298e+00 8 3.72214136e+03 8.55705163e+02 -3.56993088e+03 | 3.72214136e+03 8.55705163e+02 -3.56993088e+03 9 -3.45471777e+00 3.85880812e+00 -3.99633166e+00 | -3.45471777e+00 3.85880812e+00 -3.99633166e+00 10 -3.72282376e+03 -8.65669401e+02 3.57011968e+03 | -3.72282376e+03 -8.65669401e+02 3.57011968e+03 11 4.13712355e+00 6.10543002e+00 3.80753298e+00 | 4.13712355e+00 6.10543002e+00 3.80753298e+00 12 3.72214136e+03 8.55705163e+02 -3.56993088e+03 | 3.72214136e+03 8.55705163e+02 -3.56993088e+03 13 -3.45471777e+00 3.85880812e+00 -3.99633166e+00 | -3.45471777e+00 3.85880812e+00 -3.99633166e+00 14 -3.72282376e+03 -8.65669401e+02 3.57011968e+03 | -3.72282376e+03 -8.65669401e+02 3.57011968e+03 15 4.13712355e+00 6.10543002e+00 3.80753298e+00 | 4.13712355e+00 6.10543002e+00 3.80753298e+00 16 3.72214136e+03 8.55705163e+02 -3.56993088e+03 | 3.72214136e+03 8.55705163e+02 -3.56993088e+03 17 -3.45471777e+00 3.85880812e+00 -3.99633166e+00 | -3.45471777e+00 3.85880812e+00 -3.99633166e+00 18 -3.72282376e+03 -8.65669401e+02 3.57011968e+03 | -3.72282376e+03 -8.65669401e+02 3.57011968e+03 19 4.13712355e+00 6.10543002e+00 3.80753298e+00 | 4.13712355e+00 6.10543002e+00 3.80753298e+00 20 3.72214136e+03 8.55705163e+02 -3.56993088e+03 | 3.72214136e+03 8.55705163e+02 -3.56993088e+03 21 -3.45471777e+00 3.85880812e+00 -3.99633166e+00 | -3.45471777e+00 3.85880812e+00 -3.99633166e+00 22 -3.72282376e+03 -8.65669401e+02 3.57011968e+03 | -3.72282376e+03 -8.65669401e+02 3.57011968e+03 23 4.13712355e+00 6.10543002e+00 3.80753298e+00 | 4.13712355e+00 6.10543002e+00 3.80753298e+00 24 3.72214136e+03 8.55705163e+02 -3.56993088e+03 | 3.72214136e+03 8.55705163e+02 -3.56993088e+03 25 -3.45471777e+00 3.85880812e+00 -3.99633166e+00 | -3.45471777e+00 3.85880812e+00 -3.99633166e+00 26 -3.72282376e+03 -8.65669401e+02 3.57011968e+03 | -3.72282376e+03 -8.65669401e+02 3.57011968e+03 27 4.13712355e+00 6.10543002e+00 3.80753298e+00 | 4.13712355e+00 6.10543002e+00 3.80753298e+00 28 3.72214136e+03 8.55705163e+02 -3.56993088e+03 | 3.72214136e+03 8.55705163e+02 -3.56993088e+03 29 -3.45471777e+00 3.85880812e+00 -3.99633166e+00 | -3.45471777e+00 3.85880812e+00 -3.99633166e+00 30 -3.72282376e+03 -8.65669401e+02 3.57011968e+03 | -3.72282376e+03 -8.65669401e+02 3.57011968e+03 31 4.13712355e+00 6.10543002e+00 3.80753298e+00 | 4.13712355e+00 6.10543002e+00 3.80753298e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Zr, PBC = TTF (Configuration in file "config-NbZr-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)) = 59.966410639269604 2^p V(r_1,...,r_N) = 59.966410639269455 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 -9.67607279e+00 9.93456127e+00 -2.68627941e+01 | -9.67607279e+00 9.93456127e+00 -2.68627941e+01 1 9.68155704e+00 -1.23856727e+01 -2.63252081e+01 | 9.68155704e+00 -1.23856727e+01 -2.63252081e+01 2 1.16126697e+02 1.20085555e+02 -1.04200556e+01 | 1.16126697e+02 1.20085555e+02 -1.04200556e+01 3 -1.16132181e+02 -1.17634443e+02 6.36080578e+01 | -1.16132181e+02 -1.17634443e+02 6.36080578e+01 4 -9.67607279e+00 9.93456127e+00 -2.68627941e+01 | -9.67607279e+00 9.93456127e+00 -2.68627941e+01 5 9.68155704e+00 -1.23856727e+01 -2.63252081e+01 | 9.68155704e+00 -1.23856727e+01 -2.63252081e+01 6 1.16126697e+02 1.20085555e+02 -1.04200556e+01 | 1.16126697e+02 1.20085555e+02 -1.04200556e+01 7 -1.16132181e+02 -1.17634443e+02 6.36080578e+01 | -1.16132181e+02 -1.17634443e+02 6.36080578e+01 8 -9.67607279e+00 9.93456127e+00 -2.68627941e+01 | -9.67607279e+00 9.93456127e+00 -2.68627941e+01 9 9.68155704e+00 -1.23856727e+01 -2.63252081e+01 | 9.68155704e+00 -1.23856727e+01 -2.63252081e+01 10 1.16126697e+02 1.20085555e+02 -1.04200556e+01 | 1.16126697e+02 1.20085555e+02 -1.04200556e+01 11 -1.16132181e+02 -1.17634443e+02 6.36080578e+01 | -1.16132181e+02 -1.17634443e+02 6.36080578e+01 12 -9.67607279e+00 9.93456127e+00 -2.68627941e+01 | -9.67607279e+00 9.93456127e+00 -2.68627941e+01 13 9.68155704e+00 -1.23856727e+01 -2.63252081e+01 | 9.68155704e+00 -1.23856727e+01 -2.63252081e+01 14 1.16126697e+02 1.20085555e+02 -1.04200556e+01 | 1.16126697e+02 1.20085555e+02 -1.04200556e+01 15 -1.16132181e+02 -1.17634443e+02 6.36080578e+01 | -1.16132181e+02 -1.17634443e+02 6.36080578e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Zr, PBC = TFT (Configuration in file "config-NbZr-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)) = 68.72772378836932 2^p V(r_1,...,r_N) = 68.72772378836912 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 -3.00005443e+00 -2.26508849e+01 -4.69494000e+00 | -3.00005443e+00 -2.26508849e+01 -4.69494000e+00 1 -1.81599775e+02 -3.46481551e+01 -1.86156807e+02 | -1.81599775e+02 -3.46481551e+01 -1.86156807e+02 2 2.62896463e+00 -2.96284707e+01 6.30177403e+00 | 2.62896463e+00 -2.96284707e+01 6.30177403e+00 3 1.81970864e+02 8.69275106e+01 1.84549973e+02 | 1.81970864e+02 8.69275106e+01 1.84549973e+02 4 -3.00005443e+00 -2.26508849e+01 -4.69494000e+00 | -3.00005443e+00 -2.26508849e+01 -4.69494000e+00 5 -1.81599775e+02 -3.46481551e+01 -1.86156807e+02 | -1.81599775e+02 -3.46481551e+01 -1.86156807e+02 6 2.62896463e+00 -2.96284707e+01 6.30177403e+00 | 2.62896463e+00 -2.96284707e+01 6.30177403e+00 7 1.81970864e+02 8.69275106e+01 1.84549973e+02 | 1.81970864e+02 8.69275106e+01 1.84549973e+02 8 -3.00005443e+00 -2.26508849e+01 -4.69494000e+00 | -3.00005443e+00 -2.26508849e+01 -4.69494000e+00 9 -1.81599775e+02 -3.46481551e+01 -1.86156807e+02 | -1.81599775e+02 -3.46481551e+01 -1.86156807e+02 10 2.62896463e+00 -2.96284707e+01 6.30177403e+00 | 2.62896463e+00 -2.96284707e+01 6.30177403e+00 11 1.81970864e+02 8.69275106e+01 1.84549973e+02 | 1.81970864e+02 8.69275106e+01 1.84549973e+02 12 -3.00005443e+00 -2.26508849e+01 -4.69494000e+00 | -3.00005443e+00 -2.26508849e+01 -4.69494000e+00 13 -1.81599775e+02 -3.46481551e+01 -1.86156807e+02 | -1.81599775e+02 -3.46481551e+01 -1.86156807e+02 14 2.62896463e+00 -2.96284707e+01 6.30177403e+00 | 2.62896463e+00 -2.96284707e+01 6.30177403e+00 15 1.81970864e+02 8.69275106e+01 1.84549973e+02 | 1.81970864e+02 8.69275106e+01 1.84549973e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Zr, PBC = TFF (Configuration in file "config-NbZr-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)) = 88.25195001617016 2^p V(r_1,...,r_N) = 88.25195001616994 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 -7.37607116e+02 -8.76977920e+02 2.02934508e+02 | -7.37607116e+02 -8.76977920e+02 2.02934508e+02 1 7.36470912e+02 8.70060573e+02 -2.38277418e+02 | 7.36470912e+02 8.70060573e+02 -2.38277418e+02 2 -6.84122094e-01 -1.62195456e+01 2.12326394e+01 | -6.84122094e-01 -1.62195456e+01 2.12326394e+01 3 1.82032669e+00 2.31368930e+01 1.41102702e+01 | 1.82032669e+00 2.31368930e+01 1.41102702e+01 4 -7.37607116e+02 -8.76977920e+02 2.02934508e+02 | -7.37607116e+02 -8.76977920e+02 2.02934508e+02 5 7.36470912e+02 8.70060573e+02 -2.38277418e+02 | 7.36470912e+02 8.70060573e+02 -2.38277418e+02 6 -6.84122094e-01 -1.62195456e+01 2.12326394e+01 | -6.84122094e-01 -1.62195456e+01 2.12326394e+01 7 1.82032669e+00 2.31368930e+01 1.41102702e+01 | 1.82032669e+00 2.31368930e+01 1.41102702e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Zr, PBC = FTT (Configuration in file "config-NbZr-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)) = 26.2143410513499 2^p V(r_1,...,r_N) = 26.214341051349844 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 -2.18759037e+01 -4.24753455e+01 -4.61448301e+01 | -2.18759037e+01 -4.24753455e+01 -4.61448301e+01 1 2.36282945e+01 -3.91989501e+00 1.88641823e-01 | 2.36282945e+01 -3.91989501e+00 1.88641823e-01 2 2.70273930e+01 3.75290296e+00 1.52301731e+00 | 2.70273930e+01 3.75290296e+00 1.52301731e+00 3 -2.87797838e+01 4.26423375e+01 4.44331709e+01 | -2.87797838e+01 4.26423375e+01 4.44331709e+01 4 -2.18759037e+01 -4.24753455e+01 -4.61448301e+01 | -2.18759037e+01 -4.24753455e+01 -4.61448301e+01 5 2.36282945e+01 -3.91989501e+00 1.88641823e-01 | 2.36282945e+01 -3.91989501e+00 1.88641823e-01 6 2.70273930e+01 3.75290296e+00 1.52301731e+00 | 2.70273930e+01 3.75290296e+00 1.52301731e+00 7 -2.87797838e+01 4.26423375e+01 4.44331709e+01 | -2.87797838e+01 4.26423375e+01 4.44331709e+01 8 -2.18759037e+01 -4.24753455e+01 -4.61448301e+01 | -2.18759037e+01 -4.24753455e+01 -4.61448301e+01 9 2.36282945e+01 -3.91989501e+00 1.88641823e-01 | 2.36282945e+01 -3.91989501e+00 1.88641823e-01 10 2.70273930e+01 3.75290296e+00 1.52301731e+00 | 2.70273930e+01 3.75290296e+00 1.52301731e+00 11 -2.87797838e+01 4.26423375e+01 4.44331709e+01 | -2.87797838e+01 4.26423375e+01 4.44331709e+01 12 -2.18759037e+01 -4.24753455e+01 -4.61448301e+01 | -2.18759037e+01 -4.24753455e+01 -4.61448301e+01 13 2.36282945e+01 -3.91989501e+00 1.88641823e-01 | 2.36282945e+01 -3.91989501e+00 1.88641823e-01 14 2.70273930e+01 3.75290296e+00 1.52301731e+00 | 2.70273930e+01 3.75290296e+00 1.52301731e+00 15 -2.87797838e+01 4.26423375e+01 4.44331709e+01 | -2.87797838e+01 4.26423375e+01 4.44331709e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Zr, PBC = FTF (Configuration in file "config-NbZr-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)) = 4086.5181267133858 2^p V(r_1,...,r_N) = 4086.5181267134503 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 -1.69779838e+01 -3.64823784e+00 -1.94433183e+01 | -1.69779838e+01 -3.64823784e+00 -1.94433183e+01 1 1.96116910e+01 2.61032761e+00 -1.49677314e+01 | 1.96116910e+01 2.61032761e+00 -1.49677314e+01 2 4.06859156e+04 -5.33907287e+04 1.13214984e+04 | 4.06859156e+04 -5.33907287e+04 1.13214984e+04 3 -4.06885493e+04 5.33917666e+04 -1.12870874e+04 | -4.06885493e+04 5.33917666e+04 -1.12870874e+04 4 -1.69779838e+01 -3.64823784e+00 -1.94433183e+01 | -1.69779838e+01 -3.64823784e+00 -1.94433183e+01 5 1.96116910e+01 2.61032761e+00 -1.49677314e+01 | 1.96116910e+01 2.61032761e+00 -1.49677314e+01 6 4.06859156e+04 -5.33907287e+04 1.13214984e+04 | 4.06859156e+04 -5.33907287e+04 1.13214984e+04 7 -4.06885493e+04 5.33917666e+04 -1.12870874e+04 | -4.06885493e+04 5.33917666e+04 -1.12870874e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Zr, PBC = FFT (Configuration in file "config-NbZr-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)) = 187.50484953308865 2^p V(r_1,...,r_N) = 187.50484953308825 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 -1.53066825e+03 -1.42215244e+03 1.04420127e+02 | -1.53066825e+03 -1.42215244e+03 1.04420127e+02 1 1.52877095e+03 1.41604184e+03 -1.30309730e+02 | 1.52877095e+03 1.41604184e+03 -1.30309730e+02 2 4.70124116e+01 -4.42746338e+01 7.65113796e-01 | 4.70124116e+01 -4.42746338e+01 7.65113796e-01 3 -4.51151161e+01 5.03852395e+01 2.51244892e+01 | -4.51151161e+01 5.03852395e+01 2.51244892e+01 4 -1.53066825e+03 -1.42215244e+03 1.04420127e+02 | -1.53066825e+03 -1.42215244e+03 1.04420127e+02 5 1.52877095e+03 1.41604184e+03 -1.30309730e+02 | 1.52877095e+03 1.41604184e+03 -1.30309730e+02 6 4.70124116e+01 -4.42746338e+01 7.65113796e-01 | 4.70124116e+01 -4.42746338e+01 7.65113796e-01 7 -4.51151161e+01 5.03852395e+01 2.51244892e+01 | -4.51151161e+01 5.03852395e+01 2.51244892e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2022-11-30 10:16:17) ===