!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_000 Supported species : Ni Ti random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -17.0878596348598 2^p V(r_1,...,r_N) = -17.087859634859736 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 7.69633153e+00 -1.37158322e+01 -3.21240080e+00 | 7.69633153e+00 -1.37158322e+01 -3.21240080e+00 1 -1.78887578e+01 9.77152547e+00 1.34405788e+00 | -1.78887578e+01 9.77152547e+00 1.34405788e+00 2 3.96137139e+00 1.04108508e+00 -4.10016839e+00 | 3.96137139e+00 1.04108508e+00 -4.10016839e+00 3 6.23105488e+00 2.90322164e+00 5.96851130e+00 | 6.23105488e+00 2.90322164e+00 5.96851130e+00 4 7.69633153e+00 -1.37158322e+01 -3.21240080e+00 | 7.69633153e+00 -1.37158322e+01 -3.21240080e+00 5 -1.78887578e+01 9.77152547e+00 1.34405788e+00 | -1.78887578e+01 9.77152547e+00 1.34405788e+00 6 3.96137139e+00 1.04108508e+00 -4.10016839e+00 | 3.96137139e+00 1.04108508e+00 -4.10016839e+00 7 6.23105488e+00 2.90322164e+00 5.96851130e+00 | 6.23105488e+00 2.90322164e+00 5.96851130e+00 8 7.69633153e+00 -1.37158322e+01 -3.21240080e+00 | 7.69633153e+00 -1.37158322e+01 -3.21240080e+00 9 -1.78887578e+01 9.77152547e+00 1.34405788e+00 | -1.78887578e+01 9.77152547e+00 1.34405788e+00 10 3.96137139e+00 1.04108508e+00 -4.10016839e+00 | 3.96137139e+00 1.04108508e+00 -4.10016839e+00 11 6.23105488e+00 2.90322164e+00 5.96851130e+00 | 6.23105488e+00 2.90322164e+00 5.96851130e+00 12 7.69633153e+00 -1.37158322e+01 -3.21240080e+00 | 7.69633153e+00 -1.37158322e+01 -3.21240080e+00 13 -1.78887578e+01 9.77152547e+00 1.34405788e+00 | -1.78887578e+01 9.77152547e+00 1.34405788e+00 14 3.96137139e+00 1.04108508e+00 -4.10016839e+00 | 3.96137139e+00 1.04108508e+00 -4.10016839e+00 15 6.23105488e+00 2.90322164e+00 5.96851130e+00 | 6.23105488e+00 2.90322164e+00 5.96851130e+00 16 7.69633153e+00 -1.37158322e+01 -3.21240080e+00 | 7.69633153e+00 -1.37158322e+01 -3.21240080e+00 17 -1.78887578e+01 9.77152547e+00 1.34405788e+00 | -1.78887578e+01 9.77152547e+00 1.34405788e+00 18 3.96137139e+00 1.04108508e+00 -4.10016839e+00 | 3.96137139e+00 1.04108508e+00 -4.10016839e+00 19 6.23105488e+00 2.90322164e+00 5.96851130e+00 | 6.23105488e+00 2.90322164e+00 5.96851130e+00 20 7.69633153e+00 -1.37158322e+01 -3.21240080e+00 | 7.69633153e+00 -1.37158322e+01 -3.21240080e+00 21 -1.78887578e+01 9.77152547e+00 1.34405788e+00 | -1.78887578e+01 9.77152547e+00 1.34405788e+00 22 3.96137139e+00 1.04108508e+00 -4.10016839e+00 | 3.96137139e+00 1.04108508e+00 -4.10016839e+00 23 6.23105488e+00 2.90322164e+00 5.96851130e+00 | 6.23105488e+00 2.90322164e+00 5.96851130e+00 24 7.69633153e+00 -1.37158322e+01 -3.21240080e+00 | 7.69633153e+00 -1.37158322e+01 -3.21240080e+00 25 -1.78887578e+01 9.77152547e+00 1.34405788e+00 | -1.78887578e+01 9.77152547e+00 1.34405788e+00 26 3.96137139e+00 1.04108508e+00 -4.10016839e+00 | 3.96137139e+00 1.04108508e+00 -4.10016839e+00 27 6.23105488e+00 2.90322164e+00 5.96851130e+00 | 6.23105488e+00 2.90322164e+00 5.96851130e+00 28 7.69633153e+00 -1.37158322e+01 -3.21240080e+00 | 7.69633153e+00 -1.37158322e+01 -3.21240080e+00 29 -1.78887578e+01 9.77152547e+00 1.34405788e+00 | -1.78887578e+01 9.77152547e+00 1.34405788e+00 30 3.96137139e+00 1.04108508e+00 -4.10016839e+00 | 3.96137139e+00 1.04108508e+00 -4.10016839e+00 31 6.23105488e+00 2.90322164e+00 5.96851130e+00 | 6.23105488e+00 2.90322164e+00 5.96851130e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -17.078304768901372 2^p V(r_1,...,r_N) = -17.07830476890137 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 -4.73823283e+00 4.19191413e+00 -9.65624596e+00 | -4.73823283e+00 4.19191413e+00 -9.65624596e+00 1 -3.88967348e+00 -1.73066730e+00 -1.40206548e+01 | -3.88967348e+00 -1.73066730e+00 -1.40206548e+01 2 -3.79376356e+00 -3.56184490e+00 9.62395974e+00 | -3.79376356e+00 -3.56184490e+00 9.62395974e+00 3 1.24216699e+01 1.10059807e+00 1.40529410e+01 | 1.24216699e+01 1.10059807e+00 1.40529410e+01 4 -4.73823283e+00 4.19191413e+00 -9.65624596e+00 | -4.73823283e+00 4.19191413e+00 -9.65624596e+00 5 -3.88967348e+00 -1.73066730e+00 -1.40206548e+01 | -3.88967348e+00 -1.73066730e+00 -1.40206548e+01 6 -3.79376356e+00 -3.56184490e+00 9.62395974e+00 | -3.79376356e+00 -3.56184490e+00 9.62395974e+00 7 1.24216699e+01 1.10059807e+00 1.40529410e+01 | 1.24216699e+01 1.10059807e+00 1.40529410e+01 8 -4.73823283e+00 4.19191413e+00 -9.65624596e+00 | -4.73823283e+00 4.19191413e+00 -9.65624596e+00 9 -3.88967348e+00 -1.73066730e+00 -1.40206548e+01 | -3.88967348e+00 -1.73066730e+00 -1.40206548e+01 10 -3.79376356e+00 -3.56184490e+00 9.62395974e+00 | -3.79376356e+00 -3.56184490e+00 9.62395974e+00 11 1.24216699e+01 1.10059807e+00 1.40529410e+01 | 1.24216699e+01 1.10059807e+00 1.40529410e+01 12 -4.73823283e+00 4.19191413e+00 -9.65624596e+00 | -4.73823283e+00 4.19191413e+00 -9.65624596e+00 13 -3.88967348e+00 -1.73066730e+00 -1.40206548e+01 | -3.88967348e+00 -1.73066730e+00 -1.40206548e+01 14 -3.79376356e+00 -3.56184490e+00 9.62395974e+00 | -3.79376356e+00 -3.56184490e+00 9.62395974e+00 15 1.24216699e+01 1.10059807e+00 1.40529410e+01 | 1.24216699e+01 1.10059807e+00 1.40529410e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.996360970748808 2^p V(r_1,...,r_N) = 5.996360970748773 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 1.33009723e+01 -1.73184737e+01 -1.16097894e+01 | 1.33009723e+01 -1.73184737e+01 -1.16097894e+01 1 -1.49233466e+01 1.38310213e+01 -2.67329786e+00 | -1.49233466e+01 1.38310213e+01 -2.67329786e+00 2 -1.74542522e+01 -1.67333451e+01 6.38001621e+00 | -1.74542522e+01 -1.67333451e+01 6.38001621e+00 3 1.90766266e+01 2.02207976e+01 7.90307101e+00 | 1.90766266e+01 2.02207976e+01 7.90307101e+00 4 1.33009723e+01 -1.73184737e+01 -1.16097894e+01 | 1.33009723e+01 -1.73184737e+01 -1.16097894e+01 5 -1.49233466e+01 1.38310213e+01 -2.67329786e+00 | -1.49233466e+01 1.38310213e+01 -2.67329786e+00 6 -1.74542522e+01 -1.67333451e+01 6.38001621e+00 | -1.74542522e+01 -1.67333451e+01 6.38001621e+00 7 1.90766266e+01 2.02207976e+01 7.90307101e+00 | 1.90766266e+01 2.02207976e+01 7.90307101e+00 8 1.33009723e+01 -1.73184737e+01 -1.16097894e+01 | 1.33009723e+01 -1.73184737e+01 -1.16097894e+01 9 -1.49233466e+01 1.38310213e+01 -2.67329786e+00 | -1.49233466e+01 1.38310213e+01 -2.67329786e+00 10 -1.74542522e+01 -1.67333451e+01 6.38001621e+00 | -1.74542522e+01 -1.67333451e+01 6.38001621e+00 11 1.90766266e+01 2.02207976e+01 7.90307101e+00 | 1.90766266e+01 2.02207976e+01 7.90307101e+00 12 1.33009723e+01 -1.73184737e+01 -1.16097894e+01 | 1.33009723e+01 -1.73184737e+01 -1.16097894e+01 13 -1.49233466e+01 1.38310213e+01 -2.67329786e+00 | -1.49233466e+01 1.38310213e+01 -2.67329786e+00 14 -1.74542522e+01 -1.67333451e+01 6.38001621e+00 | -1.74542522e+01 -1.67333451e+01 6.38001621e+00 15 1.90766266e+01 2.02207976e+01 7.90307101e+00 | 1.90766266e+01 2.02207976e+01 7.90307101e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.9131225859628684 2^p V(r_1,...,r_N) = -1.913122585962865 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 9.80836537e+00 -1.60726865e+01 -1.11870365e+01 | 9.80836537e+00 -1.60726865e+01 -1.11870365e+01 1 -1.17434690e+01 1.33581386e+01 -9.65196323e+00 | -1.17434690e+01 1.33581386e+01 -9.65196323e+00 2 -9.82453045e+00 -1.18262314e+01 1.01092534e+01 | -9.82453045e+00 -1.18262314e+01 1.01092534e+01 3 1.17596341e+01 1.45407792e+01 1.07297463e+01 | 1.17596341e+01 1.45407792e+01 1.07297463e+01 4 9.80836537e+00 -1.60726865e+01 -1.11870365e+01 | 9.80836537e+00 -1.60726865e+01 -1.11870365e+01 5 -1.17434690e+01 1.33581386e+01 -9.65196323e+00 | -1.17434690e+01 1.33581386e+01 -9.65196323e+00 6 -9.82453045e+00 -1.18262314e+01 1.01092534e+01 | -9.82453045e+00 -1.18262314e+01 1.01092534e+01 7 1.17596341e+01 1.45407792e+01 1.07297463e+01 | 1.17596341e+01 1.45407792e+01 1.07297463e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.1315395770189158 2^p V(r_1,...,r_N) = 1.1315395770188883 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 -1.14150566e+01 -3.54534891e-01 -4.35391600e+00 | -1.14150566e+01 -3.54534891e-01 -4.35391600e+00 1 1.11265988e+01 -1.44124389e+01 1.06739556e+01 | 1.11265988e+01 -1.44124389e+01 1.06739556e+01 2 1.26192273e+01 1.71133515e+01 -1.48924393e+01 | 1.26192273e+01 1.71133515e+01 -1.48924393e+01 3 -1.23307695e+01 -2.34637774e+00 8.57239971e+00 | -1.23307695e+01 -2.34637774e+00 8.57239971e+00 4 -1.14150566e+01 -3.54534891e-01 -4.35391600e+00 | -1.14150566e+01 -3.54534891e-01 -4.35391600e+00 5 1.11265988e+01 -1.44124389e+01 1.06739556e+01 | 1.11265988e+01 -1.44124389e+01 1.06739556e+01 6 1.26192273e+01 1.71133515e+01 -1.48924393e+01 | 1.26192273e+01 1.71133515e+01 -1.48924393e+01 7 -1.23307695e+01 -2.34637774e+00 8.57239971e+00 | -1.23307695e+01 -2.34637774e+00 8.57239971e+00 8 -1.14150566e+01 -3.54534891e-01 -4.35391600e+00 | -1.14150566e+01 -3.54534891e-01 -4.35391600e+00 9 1.11265988e+01 -1.44124389e+01 1.06739556e+01 | 1.11265988e+01 -1.44124389e+01 1.06739556e+01 10 1.26192273e+01 1.71133515e+01 -1.48924393e+01 | 1.26192273e+01 1.71133515e+01 -1.48924393e+01 11 -1.23307695e+01 -2.34637774e+00 8.57239971e+00 | -1.23307695e+01 -2.34637774e+00 8.57239971e+00 12 -1.14150566e+01 -3.54534891e-01 -4.35391600e+00 | -1.14150566e+01 -3.54534891e-01 -4.35391600e+00 13 1.11265988e+01 -1.44124389e+01 1.06739556e+01 | 1.11265988e+01 -1.44124389e+01 1.06739556e+01 14 1.26192273e+01 1.71133515e+01 -1.48924393e+01 | 1.26192273e+01 1.71133515e+01 -1.48924393e+01 15 -1.23307695e+01 -2.34637774e+00 8.57239971e+00 | -1.23307695e+01 -2.34637774e+00 8.57239971e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2.4688593507168335 2^p V(r_1,...,r_N) = 2.468859350716829 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 -2.03225835e+01 -2.06268456e+00 -1.66704725e+01 | -2.03225835e+01 -2.06268456e+00 -1.66704725e+01 1 1.14947282e+01 5.62018267e+00 -1.24048962e+01 | 1.14947282e+01 5.62018267e+00 -1.24048962e+01 2 2.09654645e+01 1.75560914e+00 1.83965929e+01 | 2.09654645e+01 1.75560914e+00 1.83965929e+01 3 -1.21376093e+01 -5.31310724e+00 1.06787758e+01 | -1.21376093e+01 -5.31310724e+00 1.06787758e+01 4 -2.03225835e+01 -2.06268456e+00 -1.66704725e+01 | -2.03225835e+01 -2.06268456e+00 -1.66704725e+01 5 1.14947282e+01 5.62018267e+00 -1.24048962e+01 | 1.14947282e+01 5.62018267e+00 -1.24048962e+01 6 2.09654645e+01 1.75560914e+00 1.83965929e+01 | 2.09654645e+01 1.75560914e+00 1.83965929e+01 7 -1.21376093e+01 -5.31310724e+00 1.06787758e+01 | -1.21376093e+01 -5.31310724e+00 1.06787758e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19.20775364631712 2^p V(r_1,...,r_N) = 19.207753646317116 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 -2.05196783e+01 -1.59533606e+01 1.47831218e+01 | -2.05196783e+01 -1.59533606e+01 1.47831218e+01 1 1.89722469e+01 1.56178907e+01 -1.28327084e+01 | 1.89722469e+01 1.56178907e+01 -1.28327084e+01 2 3.01965170e+01 -2.14519573e+01 -5.96490357e+00 | 3.01965170e+01 -2.14519573e+01 -5.96490357e+00 3 -2.86490855e+01 2.17874272e+01 4.01449015e+00 | -2.86490855e+01 2.17874272e+01 4.01449015e+00 4 -2.05196783e+01 -1.59533606e+01 1.47831218e+01 | -2.05196783e+01 -1.59533606e+01 1.47831218e+01 5 1.89722469e+01 1.56178907e+01 -1.28327084e+01 | 1.89722469e+01 1.56178907e+01 -1.28327084e+01 6 3.01965170e+01 -2.14519573e+01 -5.96490357e+00 | 3.01965170e+01 -2.14519573e+01 -5.96490357e+00 7 -2.86490855e+01 2.17874272e+01 4.01449015e+00 | -2.86490855e+01 2.17874272e+01 4.01449015e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTT (Configuration in file "config-Ti-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)) = 218.52398315421453 2^p V(r_1,...,r_N) = 218.52398315421425 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 -4.51150317e+00 -1.04746141e+01 -1.46207369e+01 | -4.51150317e+00 -1.04746141e+01 -1.46207369e+01 1 3.02076954e+00 3.98543885e+00 -1.38466466e+01 | 3.02076954e+00 3.98543885e+00 -1.38466466e+01 2 3.23559549e+00 -4.20180419e+00 1.31402642e+01 | 3.23559549e+00 -4.20180419e+00 1.31402642e+01 3 -1.74486186e+00 1.06909794e+01 1.53271193e+01 | -1.74486186e+00 1.06909794e+01 1.53271193e+01 4 -4.51150317e+00 -1.04746141e+01 -1.46207369e+01 | -4.51150317e+00 -1.04746141e+01 -1.46207369e+01 5 3.02076954e+00 3.98543885e+00 -1.38466466e+01 | 3.02076954e+00 3.98543885e+00 -1.38466466e+01 6 3.23559549e+00 -4.20180419e+00 1.31402642e+01 | 3.23559549e+00 -4.20180419e+00 1.31402642e+01 7 -1.74486186e+00 1.06909794e+01 1.53271193e+01 | -1.74486186e+00 1.06909794e+01 1.53271193e+01 8 -4.51150317e+00 -1.04746141e+01 -1.46207369e+01 | -4.51150317e+00 -1.04746141e+01 -1.46207369e+01 9 3.02076954e+00 3.98543885e+00 -1.38466466e+01 | 3.02076954e+00 3.98543885e+00 -1.38466466e+01 10 3.23559549e+00 -4.20180419e+00 1.31402642e+01 | 3.23559549e+00 -4.20180419e+00 1.31402642e+01 11 -1.74486186e+00 1.06909794e+01 1.53271193e+01 | -1.74486186e+00 1.06909794e+01 1.53271193e+01 12 -4.51150317e+00 -1.04746141e+01 -1.46207369e+01 | -4.51150317e+00 -1.04746141e+01 -1.46207369e+01 13 3.02076954e+00 3.98543885e+00 -1.38466466e+01 | 3.02076954e+00 3.98543885e+00 -1.38466466e+01 14 3.23559549e+00 -4.20180419e+00 1.31402642e+01 | 3.23559549e+00 -4.20180419e+00 1.31402642e+01 15 -1.74486186e+00 1.06909794e+01 1.53271193e+01 | -1.74486186e+00 1.06909794e+01 1.53271193e+01 16 -4.51150317e+00 -1.04746141e+01 -1.46207369e+01 | -4.51150317e+00 -1.04746141e+01 -1.46207369e+01 17 3.02076954e+00 3.98543885e+00 -1.38466466e+01 | 3.02076954e+00 3.98543885e+00 -1.38466466e+01 18 3.23559549e+00 -4.20180419e+00 1.31402642e+01 | 3.23559549e+00 -4.20180419e+00 1.31402642e+01 19 -1.74486186e+00 1.06909794e+01 1.53271193e+01 | -1.74486186e+00 1.06909794e+01 1.53271193e+01 20 -4.51150317e+00 -1.04746141e+01 -1.46207369e+01 | -4.51150317e+00 -1.04746141e+01 -1.46207369e+01 21 3.02076954e+00 3.98543885e+00 -1.38466466e+01 | 3.02076954e+00 3.98543885e+00 -1.38466466e+01 22 3.23559549e+00 -4.20180419e+00 1.31402642e+01 | 3.23559549e+00 -4.20180419e+00 1.31402642e+01 23 -1.74486186e+00 1.06909794e+01 1.53271193e+01 | -1.74486186e+00 1.06909794e+01 1.53271193e+01 24 -4.51150317e+00 -1.04746141e+01 -1.46207369e+01 | -4.51150317e+00 -1.04746141e+01 -1.46207369e+01 25 3.02076954e+00 3.98543885e+00 -1.38466466e+01 | 3.02076954e+00 3.98543885e+00 -1.38466466e+01 26 3.23559549e+00 -4.20180419e+00 1.31402642e+01 | 3.23559549e+00 -4.20180419e+00 1.31402642e+01 27 -1.74486186e+00 1.06909794e+01 1.53271193e+01 | -1.74486186e+00 1.06909794e+01 1.53271193e+01 28 -4.51150317e+00 -1.04746141e+01 -1.46207369e+01 | -4.51150317e+00 -1.04746141e+01 -1.46207369e+01 29 3.02076954e+00 3.98543885e+00 -1.38466466e+01 | 3.02076954e+00 3.98543885e+00 -1.38466466e+01 30 3.23559549e+00 -4.20180419e+00 1.31402642e+01 | 3.23559549e+00 -4.20180419e+00 1.31402642e+01 31 -1.74486186e+00 1.06909794e+01 1.53271193e+01 | -1.74486186e+00 1.06909794e+01 1.53271193e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTF (Configuration in file "config-Ti-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)) = 86.42269764252231 2^p V(r_1,...,r_N) = 86.42269764252235 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 -1.16257684e+00 -1.05473695e+01 -2.57744985e+01 | -1.16257684e+00 -1.05473695e+01 -2.57744985e+01 1 -1.56796970e+00 1.09640605e+01 -2.30668353e+01 | -1.56796970e+00 1.09640605e+01 -2.30668353e+01 2 1.63700453e+01 -9.83448048e+00 2.55097969e+01 | 1.63700453e+01 -9.83448048e+00 2.55097969e+01 3 -1.36394987e+01 9.41778942e+00 2.33315369e+01 | -1.36394987e+01 9.41778942e+00 2.33315369e+01 4 -1.16257684e+00 -1.05473695e+01 -2.57744985e+01 | -1.16257684e+00 -1.05473695e+01 -2.57744985e+01 5 -1.56796970e+00 1.09640605e+01 -2.30668353e+01 | -1.56796970e+00 1.09640605e+01 -2.30668353e+01 6 1.63700453e+01 -9.83448048e+00 2.55097969e+01 | 1.63700453e+01 -9.83448048e+00 2.55097969e+01 7 -1.36394987e+01 9.41778942e+00 2.33315369e+01 | -1.36394987e+01 9.41778942e+00 2.33315369e+01 8 -1.16257684e+00 -1.05473695e+01 -2.57744985e+01 | -1.16257684e+00 -1.05473695e+01 -2.57744985e+01 9 -1.56796970e+00 1.09640605e+01 -2.30668353e+01 | -1.56796970e+00 1.09640605e+01 -2.30668353e+01 10 1.63700453e+01 -9.83448048e+00 2.55097969e+01 | 1.63700453e+01 -9.83448048e+00 2.55097969e+01 11 -1.36394987e+01 9.41778942e+00 2.33315369e+01 | -1.36394987e+01 9.41778942e+00 2.33315369e+01 12 -1.16257684e+00 -1.05473695e+01 -2.57744985e+01 | -1.16257684e+00 -1.05473695e+01 -2.57744985e+01 13 -1.56796970e+00 1.09640605e+01 -2.30668353e+01 | -1.56796970e+00 1.09640605e+01 -2.30668353e+01 14 1.63700453e+01 -9.83448048e+00 2.55097969e+01 | 1.63700453e+01 -9.83448048e+00 2.55097969e+01 15 -1.36394987e+01 9.41778942e+00 2.33315369e+01 | -1.36394987e+01 9.41778942e+00 2.33315369e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFT (Configuration in file "config-Ti-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 150.54315284012995 2^p V(r_1,...,r_N) = 150.54315284012998 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 1.56989183e+01 -3.73049795e+01 -2.58676212e+01 | 1.56989183e+01 -3.73049795e+01 -2.58676212e+01 1 -9.55442528e+00 2.80099317e+01 -5.11757115e+00 | -9.55442528e+00 2.80099317e+01 -5.11757115e+00 2 -2.64825280e+01 -3.56226201e+01 1.35420306e+01 | -2.64825280e+01 -3.56226201e+01 1.35420306e+01 3 2.03380349e+01 4.49176680e+01 1.74431617e+01 | 2.03380349e+01 4.49176680e+01 1.74431617e+01 4 1.56989183e+01 -3.73049795e+01 -2.58676212e+01 | 1.56989183e+01 -3.73049795e+01 -2.58676212e+01 5 -9.55442528e+00 2.80099317e+01 -5.11757115e+00 | -9.55442528e+00 2.80099317e+01 -5.11757115e+00 6 -2.64825280e+01 -3.56226201e+01 1.35420306e+01 | -2.64825280e+01 -3.56226201e+01 1.35420306e+01 7 2.03380349e+01 4.49176680e+01 1.74431617e+01 | 2.03380349e+01 4.49176680e+01 1.74431617e+01 8 1.56989183e+01 -3.73049795e+01 -2.58676212e+01 | 1.56989183e+01 -3.73049795e+01 -2.58676212e+01 9 -9.55442528e+00 2.80099317e+01 -5.11757115e+00 | -9.55442528e+00 2.80099317e+01 -5.11757115e+00 10 -2.64825280e+01 -3.56226201e+01 1.35420306e+01 | -2.64825280e+01 -3.56226201e+01 1.35420306e+01 11 2.03380349e+01 4.49176680e+01 1.74431617e+01 | 2.03380349e+01 4.49176680e+01 1.74431617e+01 12 1.56989183e+01 -3.73049795e+01 -2.58676212e+01 | 1.56989183e+01 -3.73049795e+01 -2.58676212e+01 13 -9.55442528e+00 2.80099317e+01 -5.11757115e+00 | -9.55442528e+00 2.80099317e+01 -5.11757115e+00 14 -2.64825280e+01 -3.56226201e+01 1.35420306e+01 | -2.64825280e+01 -3.56226201e+01 1.35420306e+01 15 2.03380349e+01 4.49176680e+01 1.74431617e+01 | 2.03380349e+01 4.49176680e+01 1.74431617e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFF (Configuration in file "config-Ti-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)) = 30.689545690178385 2^p V(r_1,...,r_N) = 30.689545690178374 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 4.29949045e+00 -1.96110230e+01 -1.56421116e+01 | 4.29949045e+00 -1.96110230e+01 -1.56421116e+01 1 -6.45553357e+00 1.57958029e+01 -1.94155837e+01 | -6.45553357e+00 1.57958029e+01 -1.94155837e+01 2 2.72956104e+00 -1.30410525e+01 1.57154271e+01 | 2.72956104e+00 -1.30410525e+01 1.57154271e+01 3 -5.73517913e-01 1.68562725e+01 1.93422683e+01 | -5.73517913e-01 1.68562725e+01 1.93422683e+01 4 4.29949045e+00 -1.96110230e+01 -1.56421116e+01 | 4.29949045e+00 -1.96110230e+01 -1.56421116e+01 5 -6.45553357e+00 1.57958029e+01 -1.94155837e+01 | -6.45553357e+00 1.57958029e+01 -1.94155837e+01 6 2.72956104e+00 -1.30410525e+01 1.57154271e+01 | 2.72956104e+00 -1.30410525e+01 1.57154271e+01 7 -5.73517913e-01 1.68562725e+01 1.93422683e+01 | -5.73517913e-01 1.68562725e+01 1.93422683e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTT (Configuration in file "config-Ti-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)) = 108.25328997372418 2^p V(r_1,...,r_N) = 108.2532899737242 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 -2.44021118e+01 1.38571885e+01 2.28588878e+01 | -2.44021118e+01 1.38571885e+01 2.28588878e+01 1 2.40826830e+01 -5.49934787e+00 1.30983816e+01 | 2.40826830e+01 -5.49934787e+00 1.30983816e+01 2 3.43567676e+01 1.44430247e+01 -2.22786467e+01 | 3.43567676e+01 1.44430247e+01 -2.22786467e+01 3 -3.40373388e+01 -2.28008654e+01 -1.36786228e+01 | -3.40373388e+01 -2.28008654e+01 -1.36786228e+01 4 -2.44021118e+01 1.38571885e+01 2.28588878e+01 | -2.44021118e+01 1.38571885e+01 2.28588878e+01 5 2.40826830e+01 -5.49934787e+00 1.30983816e+01 | 2.40826830e+01 -5.49934787e+00 1.30983816e+01 6 3.43567676e+01 1.44430247e+01 -2.22786467e+01 | 3.43567676e+01 1.44430247e+01 -2.22786467e+01 7 -3.40373388e+01 -2.28008654e+01 -1.36786228e+01 | -3.40373388e+01 -2.28008654e+01 -1.36786228e+01 8 -2.44021118e+01 1.38571885e+01 2.28588878e+01 | -2.44021118e+01 1.38571885e+01 2.28588878e+01 9 2.40826830e+01 -5.49934787e+00 1.30983816e+01 | 2.40826830e+01 -5.49934787e+00 1.30983816e+01 10 3.43567676e+01 1.44430247e+01 -2.22786467e+01 | 3.43567676e+01 1.44430247e+01 -2.22786467e+01 11 -3.40373388e+01 -2.28008654e+01 -1.36786228e+01 | -3.40373388e+01 -2.28008654e+01 -1.36786228e+01 12 -2.44021118e+01 1.38571885e+01 2.28588878e+01 | -2.44021118e+01 1.38571885e+01 2.28588878e+01 13 2.40826830e+01 -5.49934787e+00 1.30983816e+01 | 2.40826830e+01 -5.49934787e+00 1.30983816e+01 14 3.43567676e+01 1.44430247e+01 -2.22786467e+01 | 3.43567676e+01 1.44430247e+01 -2.22786467e+01 15 -3.40373388e+01 -2.28008654e+01 -1.36786228e+01 | -3.40373388e+01 -2.28008654e+01 -1.36786228e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTF (Configuration in file "config-Ti-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)) = 30.152156587737537 2^p V(r_1,...,r_N) = 30.152156587737533 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 -1.26941182e+01 2.90387468e+00 -2.19756874e+01 | -1.26941182e+01 2.90387468e+00 -2.19756874e+01 1 2.01321295e+01 -3.15055577e+00 -1.21106666e+01 | 2.01321295e+01 -3.15055577e+00 -1.21106666e+01 2 1.41677302e+01 3.73324724e+00 1.87860259e+01 | 1.41677302e+01 3.73324724e+00 1.87860259e+01 3 -2.16057415e+01 -3.48656614e+00 1.53003282e+01 | -2.16057415e+01 -3.48656614e+00 1.53003282e+01 4 -1.26941182e+01 2.90387468e+00 -2.19756874e+01 | -1.26941182e+01 2.90387468e+00 -2.19756874e+01 5 2.01321295e+01 -3.15055577e+00 -1.21106666e+01 | 2.01321295e+01 -3.15055577e+00 -1.21106666e+01 6 1.41677302e+01 3.73324724e+00 1.87860259e+01 | 1.41677302e+01 3.73324724e+00 1.87860259e+01 7 -2.16057415e+01 -3.48656614e+00 1.53003282e+01 | -2.16057415e+01 -3.48656614e+00 1.53003282e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FFT (Configuration in file "config-Ti-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)) = 40.49109339961143 2^p V(r_1,...,r_N) = 40.49109339961144 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 -1.59028847e+01 -2.36305714e+01 -9.71529523e+00 | -1.59028847e+01 -2.36305714e+01 -9.71529523e+00 1 1.28626949e+01 1.84444490e+01 -3.82820705e+00 | 1.28626949e+01 1.84444490e+01 -3.82820705e+00 2 2.72572484e+01 -1.65814704e+01 6.31493761e+00 | 2.72572484e+01 -1.65814704e+01 6.31493761e+00 3 -2.42170585e+01 2.17675928e+01 7.22856466e+00 | -2.42170585e+01 2.17675928e+01 7.22856466e+00 4 -1.59028847e+01 -2.36305714e+01 -9.71529523e+00 | -1.59028847e+01 -2.36305714e+01 -9.71529523e+00 5 1.28626949e+01 1.84444490e+01 -3.82820705e+00 | 1.28626949e+01 1.84444490e+01 -3.82820705e+00 6 2.72572484e+01 -1.65814704e+01 6.31493761e+00 | 2.72572484e+01 -1.65814704e+01 6.31493761e+00 7 -2.42170585e+01 2.17675928e+01 7.22856466e+00 | -2.42170585e+01 2.17675928e+01 7.22856466e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti, PBC = TTT (Configuration in file "config-NiTi-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)) = 35.56073648363175 2^p V(r_1,...,r_N) = 35.560736483631736 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 -1.03348597e+01 -8.11003805e+00 -5.48523036e+00 | -1.03348597e+01 -8.11003805e+00 -5.48523036e+00 1 1.53162518e+01 3.51431964e+00 -8.61949678e+00 | 1.53162518e+01 3.51431964e+00 -8.61949678e+00 2 3.33335218e+00 6.22097378e+00 4.27319095e+00 | 3.33335218e+00 6.22097378e+00 4.27319095e+00 3 -8.31474430e+00 -1.62525537e+00 9.83153619e+00 | -8.31474430e+00 -1.62525537e+00 9.83153619e+00 4 -1.03348597e+01 -8.11003805e+00 -5.48523036e+00 | -1.03348597e+01 -8.11003805e+00 -5.48523036e+00 5 1.53162518e+01 3.51431964e+00 -8.61949678e+00 | 1.53162518e+01 3.51431964e+00 -8.61949678e+00 6 3.33335218e+00 6.22097378e+00 4.27319095e+00 | 3.33335218e+00 6.22097378e+00 4.27319095e+00 7 -8.31474430e+00 -1.62525537e+00 9.83153619e+00 | -8.31474430e+00 -1.62525537e+00 9.83153619e+00 8 -1.03348597e+01 -8.11003805e+00 -5.48523036e+00 | -1.03348597e+01 -8.11003805e+00 -5.48523036e+00 9 1.53162518e+01 3.51431964e+00 -8.61949678e+00 | 1.53162518e+01 3.51431964e+00 -8.61949678e+00 10 3.33335218e+00 6.22097378e+00 4.27319095e+00 | 3.33335218e+00 6.22097378e+00 4.27319095e+00 11 -8.31474430e+00 -1.62525537e+00 9.83153619e+00 | -8.31474430e+00 -1.62525537e+00 9.83153619e+00 12 -1.03348597e+01 -8.11003805e+00 -5.48523036e+00 | -1.03348597e+01 -8.11003805e+00 -5.48523036e+00 13 1.53162518e+01 3.51431964e+00 -8.61949678e+00 | 1.53162518e+01 3.51431964e+00 -8.61949678e+00 14 3.33335218e+00 6.22097378e+00 4.27319095e+00 | 3.33335218e+00 6.22097378e+00 4.27319095e+00 15 -8.31474430e+00 -1.62525537e+00 9.83153619e+00 | -8.31474430e+00 -1.62525537e+00 9.83153619e+00 16 -1.03348597e+01 -8.11003805e+00 -5.48523036e+00 | -1.03348597e+01 -8.11003805e+00 -5.48523036e+00 17 1.53162518e+01 3.51431964e+00 -8.61949678e+00 | 1.53162518e+01 3.51431964e+00 -8.61949678e+00 18 3.33335218e+00 6.22097378e+00 4.27319095e+00 | 3.33335218e+00 6.22097378e+00 4.27319095e+00 19 -8.31474430e+00 -1.62525537e+00 9.83153619e+00 | -8.31474430e+00 -1.62525537e+00 9.83153619e+00 20 -1.03348597e+01 -8.11003805e+00 -5.48523036e+00 | -1.03348597e+01 -8.11003805e+00 -5.48523036e+00 21 1.53162518e+01 3.51431964e+00 -8.61949678e+00 | 1.53162518e+01 3.51431964e+00 -8.61949678e+00 22 3.33335218e+00 6.22097378e+00 4.27319095e+00 | 3.33335218e+00 6.22097378e+00 4.27319095e+00 23 -8.31474430e+00 -1.62525537e+00 9.83153619e+00 | -8.31474430e+00 -1.62525537e+00 9.83153619e+00 24 -1.03348597e+01 -8.11003805e+00 -5.48523036e+00 | -1.03348597e+01 -8.11003805e+00 -5.48523036e+00 25 1.53162518e+01 3.51431964e+00 -8.61949678e+00 | 1.53162518e+01 3.51431964e+00 -8.61949678e+00 26 3.33335218e+00 6.22097378e+00 4.27319095e+00 | 3.33335218e+00 6.22097378e+00 4.27319095e+00 27 -8.31474430e+00 -1.62525537e+00 9.83153619e+00 | -8.31474430e+00 -1.62525537e+00 9.83153619e+00 28 -1.03348597e+01 -8.11003805e+00 -5.48523036e+00 | -1.03348597e+01 -8.11003805e+00 -5.48523036e+00 29 1.53162518e+01 3.51431964e+00 -8.61949678e+00 | 1.53162518e+01 3.51431964e+00 -8.61949678e+00 30 3.33335218e+00 6.22097378e+00 4.27319095e+00 | 3.33335218e+00 6.22097378e+00 4.27319095e+00 31 -8.31474430e+00 -1.62525537e+00 9.83153619e+00 | -8.31474430e+00 -1.62525537e+00 9.83153619e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti, PBC = TTF (Configuration in file "config-NiTi-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)) = 25.786828152019215 2^p V(r_1,...,r_N) = 25.78682815201923 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 -1.49208495e+01 7.28080438e+00 -1.63816526e+01 | -1.49208495e+01 7.28080438e+00 -1.63816526e+01 1 1.42719318e+01 -1.04484503e+01 -1.42684065e+01 | 1.42719318e+01 -1.04484503e+01 -1.42684065e+01 2 8.30163849e+00 7.81357134e+00 1.91558314e+01 | 8.30163849e+00 7.81357134e+00 1.91558314e+01 3 -7.65272084e+00 -4.64592537e+00 1.14942277e+01 | -7.65272084e+00 -4.64592537e+00 1.14942277e+01 4 -1.49208495e+01 7.28080438e+00 -1.63816526e+01 | -1.49208495e+01 7.28080438e+00 -1.63816526e+01 5 1.42719318e+01 -1.04484503e+01 -1.42684065e+01 | 1.42719318e+01 -1.04484503e+01 -1.42684065e+01 6 8.30163849e+00 7.81357134e+00 1.91558314e+01 | 8.30163849e+00 7.81357134e+00 1.91558314e+01 7 -7.65272084e+00 -4.64592537e+00 1.14942277e+01 | -7.65272084e+00 -4.64592537e+00 1.14942277e+01 8 -1.49208495e+01 7.28080438e+00 -1.63816526e+01 | -1.49208495e+01 7.28080438e+00 -1.63816526e+01 9 1.42719318e+01 -1.04484503e+01 -1.42684065e+01 | 1.42719318e+01 -1.04484503e+01 -1.42684065e+01 10 8.30163849e+00 7.81357134e+00 1.91558314e+01 | 8.30163849e+00 7.81357134e+00 1.91558314e+01 11 -7.65272084e+00 -4.64592537e+00 1.14942277e+01 | -7.65272084e+00 -4.64592537e+00 1.14942277e+01 12 -1.49208495e+01 7.28080438e+00 -1.63816526e+01 | -1.49208495e+01 7.28080438e+00 -1.63816526e+01 13 1.42719318e+01 -1.04484503e+01 -1.42684065e+01 | 1.42719318e+01 -1.04484503e+01 -1.42684065e+01 14 8.30163849e+00 7.81357134e+00 1.91558314e+01 | 8.30163849e+00 7.81357134e+00 1.91558314e+01 15 -7.65272084e+00 -4.64592537e+00 1.14942277e+01 | -7.65272084e+00 -4.64592537e+00 1.14942277e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti, PBC = TFT (Configuration in file "config-NiTi-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)) = -0.08223737296623275 2^p V(r_1,...,r_N) = -0.08223737296626496 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 -9.01404241e+00 -1.37042261e+01 -7.92701614e+00 | -9.01404241e+00 -1.37042261e+01 -7.92701614e+00 1 -8.25385096e+00 1.92987247e+01 5.47085978e-01 | -8.25385096e+00 1.92987247e+01 5.47085978e-01 2 2.94447183e+00 -1.78125843e+01 5.11494591e+00 | 2.94447183e+00 -1.78125843e+01 5.11494591e+00 3 1.43234215e+01 1.22180857e+01 2.26498425e+00 | 1.43234215e+01 1.22180857e+01 2.26498425e+00 4 -9.01404241e+00 -1.37042261e+01 -7.92701614e+00 | -9.01404241e+00 -1.37042261e+01 -7.92701614e+00 5 -8.25385096e+00 1.92987247e+01 5.47085978e-01 | -8.25385096e+00 1.92987247e+01 5.47085978e-01 6 2.94447183e+00 -1.78125843e+01 5.11494591e+00 | 2.94447183e+00 -1.78125843e+01 5.11494591e+00 7 1.43234215e+01 1.22180857e+01 2.26498425e+00 | 1.43234215e+01 1.22180857e+01 2.26498425e+00 8 -9.01404241e+00 -1.37042261e+01 -7.92701614e+00 | -9.01404241e+00 -1.37042261e+01 -7.92701614e+00 9 -8.25385096e+00 1.92987247e+01 5.47085978e-01 | -8.25385096e+00 1.92987247e+01 5.47085978e-01 10 2.94447183e+00 -1.78125843e+01 5.11494591e+00 | 2.94447183e+00 -1.78125843e+01 5.11494591e+00 11 1.43234215e+01 1.22180857e+01 2.26498425e+00 | 1.43234215e+01 1.22180857e+01 2.26498425e+00 12 -9.01404241e+00 -1.37042261e+01 -7.92701614e+00 | -9.01404241e+00 -1.37042261e+01 -7.92701614e+00 13 -8.25385096e+00 1.92987247e+01 5.47085978e-01 | -8.25385096e+00 1.92987247e+01 5.47085978e-01 14 2.94447183e+00 -1.78125843e+01 5.11494591e+00 | 2.94447183e+00 -1.78125843e+01 5.11494591e+00 15 1.43234215e+01 1.22180857e+01 2.26498425e+00 | 1.43234215e+01 1.22180857e+01 2.26498425e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti, PBC = TFF (Configuration in file "config-NiTi-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)) = 11.988551556308893 2^p V(r_1,...,r_N) = 11.988551556308916 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 7.32837747e+00 -1.29789771e+01 -1.75234996e+01 | 7.32837747e+00 -1.29789771e+01 -1.75234996e+01 1 -8.08228517e+00 1.62996723e+01 -1.21624544e+01 | -8.08228517e+00 1.62996723e+01 -1.21624544e+01 2 -8.23436155e+00 -1.67561946e+01 1.76808433e+01 | -8.23436155e+00 -1.67561946e+01 1.76808433e+01 3 8.98826925e+00 1.34354994e+01 1.20051107e+01 | 8.98826925e+00 1.34354994e+01 1.20051107e+01 4 7.32837747e+00 -1.29789771e+01 -1.75234996e+01 | 7.32837747e+00 -1.29789771e+01 -1.75234996e+01 5 -8.08228517e+00 1.62996723e+01 -1.21624544e+01 | -8.08228517e+00 1.62996723e+01 -1.21624544e+01 6 -8.23436155e+00 -1.67561946e+01 1.76808433e+01 | -8.23436155e+00 -1.67561946e+01 1.76808433e+01 7 8.98826925e+00 1.34354994e+01 1.20051107e+01 | 8.98826925e+00 1.34354994e+01 1.20051107e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti, PBC = FTT (Configuration in file "config-NiTi-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)) = 26.046903583677516 2^p V(r_1,...,r_N) = 26.046903583677494 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 -1.61195506e+01 -2.03665313e+00 6.12804731e+00 | -1.61195506e+01 -2.03665313e+00 6.12804731e+00 1 1.83771090e+01 1.12068091e+01 1.45211521e+01 | 1.83771090e+01 1.12068091e+01 1.45211521e+01 2 1.41145762e+01 -5.36381318e+00 -1.45195605e+01 | 1.41145762e+01 -5.36381318e+00 -1.45195605e+01 3 -1.63721346e+01 -3.80634283e+00 -6.12963898e+00 | -1.63721346e+01 -3.80634283e+00 -6.12963898e+00 4 -1.61195506e+01 -2.03665313e+00 6.12804731e+00 | -1.61195506e+01 -2.03665313e+00 6.12804731e+00 5 1.83771090e+01 1.12068091e+01 1.45211521e+01 | 1.83771090e+01 1.12068091e+01 1.45211521e+01 6 1.41145762e+01 -5.36381318e+00 -1.45195605e+01 | 1.41145762e+01 -5.36381318e+00 -1.45195605e+01 7 -1.63721346e+01 -3.80634283e+00 -6.12963898e+00 | -1.63721346e+01 -3.80634283e+00 -6.12963898e+00 8 -1.61195506e+01 -2.03665313e+00 6.12804731e+00 | -1.61195506e+01 -2.03665313e+00 6.12804731e+00 9 1.83771090e+01 1.12068091e+01 1.45211521e+01 | 1.83771090e+01 1.12068091e+01 1.45211521e+01 10 1.41145762e+01 -5.36381318e+00 -1.45195605e+01 | 1.41145762e+01 -5.36381318e+00 -1.45195605e+01 11 -1.63721346e+01 -3.80634283e+00 -6.12963898e+00 | -1.63721346e+01 -3.80634283e+00 -6.12963898e+00 12 -1.61195506e+01 -2.03665313e+00 6.12804731e+00 | -1.61195506e+01 -2.03665313e+00 6.12804731e+00 13 1.83771090e+01 1.12068091e+01 1.45211521e+01 | 1.83771090e+01 1.12068091e+01 1.45211521e+01 14 1.41145762e+01 -5.36381318e+00 -1.45195605e+01 | 1.41145762e+01 -5.36381318e+00 -1.45195605e+01 15 -1.63721346e+01 -3.80634283e+00 -6.12963898e+00 | -1.63721346e+01 -3.80634283e+00 -6.12963898e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti, PBC = FTF (Configuration in file "config-NiTi-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)) = 32.953682185068544 2^p V(r_1,...,r_N) = 32.95368218506856 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 -2.88211945e+01 -4.25558172e+00 -2.62296643e+01 | -2.88211945e+01 -4.25558172e+00 -2.62296643e+01 1 1.38782144e+01 1.09332299e+01 -1.38803209e+01 | 1.38782144e+01 1.09332299e+01 -1.38803209e+01 2 3.39638760e+01 1.89083883e+00 2.40731694e+01 | 3.39638760e+01 1.89083883e+00 2.40731694e+01 3 -1.90208960e+01 -8.56848703e+00 1.60368158e+01 | -1.90208960e+01 -8.56848703e+00 1.60368158e+01 4 -2.88211945e+01 -4.25558172e+00 -2.62296643e+01 | -2.88211945e+01 -4.25558172e+00 -2.62296643e+01 5 1.38782144e+01 1.09332299e+01 -1.38803209e+01 | 1.38782144e+01 1.09332299e+01 -1.38803209e+01 6 3.39638760e+01 1.89083883e+00 2.40731694e+01 | 3.39638760e+01 1.89083883e+00 2.40731694e+01 7 -1.90208960e+01 -8.56848703e+00 1.60368158e+01 | -1.90208960e+01 -8.56848703e+00 1.60368158e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti, PBC = FFT (Configuration in file "config-NiTi-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)) = 4.2821984934172885 2^p V(r_1,...,r_N) = 4.282198493417283 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 -1.24750842e+01 -1.43668563e+01 -3.83696260e+00 | -1.24750842e+01 -1.43668563e+01 -3.83696260e+00 1 1.53233561e+01 1.36918828e+01 -3.46211037e+00 | 1.53233561e+01 1.36918828e+01 -3.46211037e+00 2 1.00117315e+01 -8.14113351e+00 2.34970270e+00 | 1.00117315e+01 -8.14113351e+00 2.34970270e+00 3 -1.28600034e+01 8.81610709e+00 4.94937027e+00 | -1.28600034e+01 8.81610709e+00 4.94937027e+00 4 -1.24750842e+01 -1.43668563e+01 -3.83696260e+00 | -1.24750842e+01 -1.43668563e+01 -3.83696260e+00 5 1.53233561e+01 1.36918828e+01 -3.46211037e+00 | 1.53233561e+01 1.36918828e+01 -3.46211037e+00 6 1.00117315e+01 -8.14113351e+00 2.34970270e+00 | 1.00117315e+01 -8.14113351e+00 2.34970270e+00 7 -1.28600034e+01 8.81610709e+00 4.94937027e+00 | -1.28600034e+01 8.81610709e+00 4.94937027e+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.