Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-29 18:21:43) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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) = -17.087859634859733 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) = -17.078304768901358 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) = 5.996360970748782 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) = 1.1315395770189096 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) = 2.4688593507168335 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) = 19.207753646317126 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) = 218.5239831542141 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) = 150.54315284013003 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) = 30.68954569017837 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) = 108.25328997372422 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) = 40.49109339961143 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) = 25.786828152019243 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) = -0.08223737296624617 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) = 26.04690358367751 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) = 4.282198493417292 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. === Verification check vc-periodicity-support end (2022-11-29 18:21:58) ===