!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 Supported species : Al Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 106.42982177589752 2^p V(r_1,...,r_N) = 106.42982177589748 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 1.08594121e+01 -1.23717055e+01 3.34294392e+00 | 1.08594121e+01 -1.23717055e+01 3.34294392e+00 1 -1.25353854e+01 1.17483419e+01 1.06853956e+00 | -1.25353854e+01 1.17483419e+01 1.06853956e+00 2 -5.50568568e+00 -5.62285731e+00 -5.75219043e+00 | -5.50568568e+00 -5.62285731e+00 -5.75219043e+00 3 7.18165902e+00 6.24622095e+00 1.34070695e+00 | 7.18165902e+00 6.24622095e+00 1.34070695e+00 4 1.08594121e+01 -1.23717055e+01 3.34294392e+00 | 1.08594121e+01 -1.23717055e+01 3.34294392e+00 5 -1.25353854e+01 1.17483419e+01 1.06853956e+00 | -1.25353854e+01 1.17483419e+01 1.06853956e+00 6 -5.50568568e+00 -5.62285731e+00 -5.75219043e+00 | -5.50568568e+00 -5.62285731e+00 -5.75219043e+00 7 7.18165902e+00 6.24622095e+00 1.34070695e+00 | 7.18165902e+00 6.24622095e+00 1.34070695e+00 8 1.08594121e+01 -1.23717055e+01 3.34294392e+00 | 1.08594121e+01 -1.23717055e+01 3.34294392e+00 9 -1.25353854e+01 1.17483419e+01 1.06853956e+00 | -1.25353854e+01 1.17483419e+01 1.06853956e+00 10 -5.50568568e+00 -5.62285731e+00 -5.75219043e+00 | -5.50568568e+00 -5.62285731e+00 -5.75219043e+00 11 7.18165902e+00 6.24622095e+00 1.34070695e+00 | 7.18165902e+00 6.24622095e+00 1.34070695e+00 12 1.08594121e+01 -1.23717055e+01 3.34294392e+00 | 1.08594121e+01 -1.23717055e+01 3.34294392e+00 13 -1.25353854e+01 1.17483419e+01 1.06853956e+00 | -1.25353854e+01 1.17483419e+01 1.06853956e+00 14 -5.50568568e+00 -5.62285731e+00 -5.75219043e+00 | -5.50568568e+00 -5.62285731e+00 -5.75219043e+00 15 7.18165902e+00 6.24622095e+00 1.34070695e+00 | 7.18165902e+00 6.24622095e+00 1.34070695e+00 16 1.08594121e+01 -1.23717055e+01 3.34294392e+00 | 1.08594121e+01 -1.23717055e+01 3.34294392e+00 17 -1.25353854e+01 1.17483419e+01 1.06853956e+00 | -1.25353854e+01 1.17483419e+01 1.06853956e+00 18 -5.50568568e+00 -5.62285731e+00 -5.75219043e+00 | -5.50568568e+00 -5.62285731e+00 -5.75219043e+00 19 7.18165902e+00 6.24622095e+00 1.34070695e+00 | 7.18165902e+00 6.24622095e+00 1.34070695e+00 20 1.08594121e+01 -1.23717055e+01 3.34294392e+00 | 1.08594121e+01 -1.23717055e+01 3.34294392e+00 21 -1.25353854e+01 1.17483419e+01 1.06853956e+00 | -1.25353854e+01 1.17483419e+01 1.06853956e+00 22 -5.50568568e+00 -5.62285731e+00 -5.75219043e+00 | -5.50568568e+00 -5.62285731e+00 -5.75219043e+00 23 7.18165902e+00 6.24622095e+00 1.34070695e+00 | 7.18165902e+00 6.24622095e+00 1.34070695e+00 24 1.08594121e+01 -1.23717055e+01 3.34294392e+00 | 1.08594121e+01 -1.23717055e+01 3.34294392e+00 25 -1.25353854e+01 1.17483419e+01 1.06853956e+00 | -1.25353854e+01 1.17483419e+01 1.06853956e+00 26 -5.50568568e+00 -5.62285731e+00 -5.75219043e+00 | -5.50568568e+00 -5.62285731e+00 -5.75219043e+00 27 7.18165902e+00 6.24622095e+00 1.34070695e+00 | 7.18165902e+00 6.24622095e+00 1.34070695e+00 28 1.08594121e+01 -1.23717055e+01 3.34294392e+00 | 1.08594121e+01 -1.23717055e+01 3.34294392e+00 29 -1.25353854e+01 1.17483419e+01 1.06853956e+00 | -1.25353854e+01 1.17483419e+01 1.06853956e+00 30 -5.50568568e+00 -5.62285731e+00 -5.75219043e+00 | -5.50568568e+00 -5.62285731e+00 -5.75219043e+00 31 7.18165902e+00 6.24622095e+00 1.34070695e+00 | 7.18165902e+00 6.24622095e+00 1.34070695e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 45.4410540336113 2^p V(r_1,...,r_N) = 45.441054033611344 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 1.08336019e+01 1.92879763e+01 -1.81360846e+01 | 1.08336019e+01 1.92879763e+01 -1.81360846e+01 1 -1.29220024e+01 -1.00142957e+01 -1.94727534e+01 | -1.29220024e+01 -1.00142957e+01 -1.94727534e+01 2 -7.96390541e+00 -6.41016251e+00 1.03145019e+01 | -7.96390541e+00 -6.41016251e+00 1.03145019e+01 3 1.00523059e+01 -2.86351809e+00 2.72943361e+01 | 1.00523059e+01 -2.86351809e+00 2.72943361e+01 4 1.08336019e+01 1.92879763e+01 -1.81360846e+01 | 1.08336019e+01 1.92879763e+01 -1.81360846e+01 5 -1.29220024e+01 -1.00142957e+01 -1.94727534e+01 | -1.29220024e+01 -1.00142957e+01 -1.94727534e+01 6 -7.96390541e+00 -6.41016251e+00 1.03145019e+01 | -7.96390541e+00 -6.41016251e+00 1.03145019e+01 7 1.00523059e+01 -2.86351809e+00 2.72943361e+01 | 1.00523059e+01 -2.86351809e+00 2.72943361e+01 8 1.08336019e+01 1.92879763e+01 -1.81360846e+01 | 1.08336019e+01 1.92879763e+01 -1.81360846e+01 9 -1.29220024e+01 -1.00142957e+01 -1.94727534e+01 | -1.29220024e+01 -1.00142957e+01 -1.94727534e+01 10 -7.96390541e+00 -6.41016251e+00 1.03145019e+01 | -7.96390541e+00 -6.41016251e+00 1.03145019e+01 11 1.00523059e+01 -2.86351809e+00 2.72943361e+01 | 1.00523059e+01 -2.86351809e+00 2.72943361e+01 12 1.08336019e+01 1.92879763e+01 -1.81360846e+01 | 1.08336019e+01 1.92879763e+01 -1.81360846e+01 13 -1.29220024e+01 -1.00142957e+01 -1.94727534e+01 | -1.29220024e+01 -1.00142957e+01 -1.94727534e+01 14 -7.96390541e+00 -6.41016251e+00 1.03145019e+01 | -7.96390541e+00 -6.41016251e+00 1.03145019e+01 15 1.00523059e+01 -2.86351809e+00 2.72943361e+01 | 1.00523059e+01 -2.86351809e+00 2.72943361e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 43.62894889086827 2^p V(r_1,...,r_N) = 43.628948890868266 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 1.02716476e+01 -1.64112565e+01 -9.00632677e+00 | 1.02716476e+01 -1.64112565e+01 -9.00632677e+00 1 -1.13209734e+01 1.64125289e+01 -2.73868973e+00 | -1.13209734e+01 1.64125289e+01 -2.73868973e+00 2 -1.23030331e+01 -1.97017764e+01 4.78013430e+00 | -1.23030331e+01 -1.97017764e+01 4.78013430e+00 3 1.33523590e+01 1.97005040e+01 6.96488220e+00 | 1.33523590e+01 1.97005040e+01 6.96488220e+00 4 1.02716476e+01 -1.64112565e+01 -9.00632677e+00 | 1.02716476e+01 -1.64112565e+01 -9.00632677e+00 5 -1.13209734e+01 1.64125289e+01 -2.73868973e+00 | -1.13209734e+01 1.64125289e+01 -2.73868973e+00 6 -1.23030331e+01 -1.97017764e+01 4.78013430e+00 | -1.23030331e+01 -1.97017764e+01 4.78013430e+00 7 1.33523590e+01 1.97005040e+01 6.96488220e+00 | 1.33523590e+01 1.97005040e+01 6.96488220e+00 8 1.02716476e+01 -1.64112565e+01 -9.00632677e+00 | 1.02716476e+01 -1.64112565e+01 -9.00632677e+00 9 -1.13209734e+01 1.64125289e+01 -2.73868973e+00 | -1.13209734e+01 1.64125289e+01 -2.73868973e+00 10 -1.23030331e+01 -1.97017764e+01 4.78013430e+00 | -1.23030331e+01 -1.97017764e+01 4.78013430e+00 11 1.33523590e+01 1.97005040e+01 6.96488220e+00 | 1.33523590e+01 1.97005040e+01 6.96488220e+00 12 1.02716476e+01 -1.64112565e+01 -9.00632677e+00 | 1.02716476e+01 -1.64112565e+01 -9.00632677e+00 13 -1.13209734e+01 1.64125289e+01 -2.73868973e+00 | -1.13209734e+01 1.64125289e+01 -2.73868973e+00 14 -1.23030331e+01 -1.97017764e+01 4.78013430e+00 | -1.23030331e+01 -1.97017764e+01 4.78013430e+00 15 1.33523590e+01 1.97005040e+01 6.96488220e+00 | 1.33523590e+01 1.97005040e+01 6.96488220e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12.178979531307577 2^p V(r_1,...,r_N) = 12.17897953130757 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.29050717e+00 -1.73659681e+01 -1.25832769e+01 | 8.29050717e+00 -1.73659681e+01 -1.25832769e+01 1 -1.05659999e+01 1.59665515e+01 -1.18043588e+01 | -1.05659999e+01 1.59665515e+01 -1.18043588e+01 2 -9.09789101e+00 -1.37104444e+01 1.33310827e+01 | -9.09789101e+00 -1.37104444e+01 1.33310827e+01 3 1.13733837e+01 1.51098610e+01 1.10565529e+01 | 1.13733837e+01 1.51098610e+01 1.10565529e+01 4 8.29050717e+00 -1.73659681e+01 -1.25832769e+01 | 8.29050717e+00 -1.73659681e+01 -1.25832769e+01 5 -1.05659999e+01 1.59665515e+01 -1.18043588e+01 | -1.05659999e+01 1.59665515e+01 -1.18043588e+01 6 -9.09789101e+00 -1.37104444e+01 1.33310827e+01 | -9.09789101e+00 -1.37104444e+01 1.33310827e+01 7 1.13733837e+01 1.51098610e+01 1.10565529e+01 | 1.13733837e+01 1.51098610e+01 1.10565529e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 44.13078523506488 2^p V(r_1,...,r_N) = 44.13078523506493 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 -1.29930739e+01 1.69433237e-01 -3.10721297e+00 | -1.29930739e+01 1.69433237e-01 -3.10721297e+00 1 1.24317467e+01 -1.51925044e+01 1.06824963e+01 | 1.24317467e+01 -1.51925044e+01 1.06824963e+01 2 1.51559273e+01 1.59044449e+01 -1.55591543e+01 | 1.51559273e+01 1.59044449e+01 -1.55591543e+01 3 -1.45946000e+01 -8.81373726e-01 7.98387100e+00 | -1.45946000e+01 -8.81373726e-01 7.98387100e+00 4 -1.29930739e+01 1.69433237e-01 -3.10721297e+00 | -1.29930739e+01 1.69433237e-01 -3.10721297e+00 5 1.24317467e+01 -1.51925044e+01 1.06824963e+01 | 1.24317467e+01 -1.51925044e+01 1.06824963e+01 6 1.51559273e+01 1.59044449e+01 -1.55591543e+01 | 1.51559273e+01 1.59044449e+01 -1.55591543e+01 7 -1.45946000e+01 -8.81373726e-01 7.98387100e+00 | -1.45946000e+01 -8.81373726e-01 7.98387100e+00 8 -1.29930739e+01 1.69433237e-01 -3.10721297e+00 | -1.29930739e+01 1.69433237e-01 -3.10721297e+00 9 1.24317467e+01 -1.51925044e+01 1.06824963e+01 | 1.24317467e+01 -1.51925044e+01 1.06824963e+01 10 1.51559273e+01 1.59044449e+01 -1.55591543e+01 | 1.51559273e+01 1.59044449e+01 -1.55591543e+01 11 -1.45946000e+01 -8.81373726e-01 7.98387100e+00 | -1.45946000e+01 -8.81373726e-01 7.98387100e+00 12 -1.29930739e+01 1.69433237e-01 -3.10721297e+00 | -1.29930739e+01 1.69433237e-01 -3.10721297e+00 13 1.24317467e+01 -1.51925044e+01 1.06824963e+01 | 1.24317467e+01 -1.51925044e+01 1.06824963e+01 14 1.51559273e+01 1.59044449e+01 -1.55591543e+01 | 1.51559273e+01 1.59044449e+01 -1.55591543e+01 15 -1.45946000e+01 -8.81373726e-01 7.98387100e+00 | -1.45946000e+01 -8.81373726e-01 7.98387100e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18.0791936693554 2^p V(r_1,...,r_N) = 18.079193669355398 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 -2.13540984e+01 3.54699176e-02 -1.78688112e+01 | -2.13540984e+01 3.54699176e-02 -1.78688112e+01 1 1.42465584e+01 4.91608759e+00 -1.39208597e+01 | 1.42465584e+01 4.91608759e+00 -1.39208597e+01 2 2.06590395e+01 -3.52362834e-01 1.80401524e+01 | 2.06590395e+01 -3.52362834e-01 1.80401524e+01 3 -1.35514995e+01 -4.59919468e+00 1.37495185e+01 | -1.35514995e+01 -4.59919468e+00 1.37495185e+01 4 -2.13540984e+01 3.54699176e-02 -1.78688112e+01 | -2.13540984e+01 3.54699176e-02 -1.78688112e+01 5 1.42465584e+01 4.91608759e+00 -1.39208597e+01 | 1.42465584e+01 4.91608759e+00 -1.39208597e+01 6 2.06590395e+01 -3.52362834e-01 1.80401524e+01 | 2.06590395e+01 -3.52362834e-01 1.80401524e+01 7 -1.35514995e+01 -4.59919468e+00 1.37495185e+01 | -1.35514995e+01 -4.59919468e+00 1.37495185e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 34.54743888099919 2^p V(r_1,...,r_N) = 34.5474388809992 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 -2.21786619e+01 -1.76141042e+01 1.49855925e+01 | -2.21786619e+01 -1.76141042e+01 1.49855925e+01 1 1.98189679e+01 1.65343886e+01 -1.17299945e+01 | 1.98189679e+01 1.65343886e+01 -1.17299945e+01 2 3.13867673e+01 -2.14678691e+01 -5.80085267e+00 | 3.13867673e+01 -2.14678691e+01 -5.80085267e+00 3 -2.90270734e+01 2.25475847e+01 2.54525463e+00 | -2.90270734e+01 2.25475847e+01 2.54525463e+00 4 -2.21786619e+01 -1.76141042e+01 1.49855925e+01 | -2.21786619e+01 -1.76141042e+01 1.49855925e+01 5 1.98189679e+01 1.65343886e+01 -1.17299945e+01 | 1.98189679e+01 1.65343886e+01 -1.17299945e+01 6 3.13867673e+01 -2.14678691e+01 -5.80085267e+00 | 3.13867673e+01 -2.14678691e+01 -5.80085267e+00 7 -2.90270734e+01 2.25475847e+01 2.54525463e+00 | -2.90270734e+01 2.25475847e+01 2.54525463e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -27.07117802904682 2^p V(r_1,...,r_N) = -27.07117802904675 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 -7.45649712e+00 -1.42889806e+00 -1.36750768e+00 | -7.45649712e+00 -1.42889806e+00 -1.36750768e+00 1 5.20555194e-01 -3.76401049e+00 -4.40489133e-01 | 5.20555194e-01 -3.76401049e+00 -4.40489133e-01 2 7.03365597e+00 9.67220397e-01 3.24078148e+00 | 7.03365597e+00 9.67220397e-01 3.24078148e+00 3 -9.77140362e-02 4.22568816e+00 -1.43278467e+00 | -9.77140362e-02 4.22568816e+00 -1.43278467e+00 4 -7.45649712e+00 -1.42889806e+00 -1.36750768e+00 | -7.45649712e+00 -1.42889806e+00 -1.36750768e+00 5 5.20555194e-01 -3.76401049e+00 -4.40489133e-01 | 5.20555194e-01 -3.76401049e+00 -4.40489133e-01 6 7.03365597e+00 9.67220397e-01 3.24078148e+00 | 7.03365597e+00 9.67220397e-01 3.24078148e+00 7 -9.77140362e-02 4.22568816e+00 -1.43278467e+00 | -9.77140362e-02 4.22568816e+00 -1.43278467e+00 8 -7.45649712e+00 -1.42889806e+00 -1.36750768e+00 | -7.45649712e+00 -1.42889806e+00 -1.36750768e+00 9 5.20555194e-01 -3.76401049e+00 -4.40489133e-01 | 5.20555194e-01 -3.76401049e+00 -4.40489133e-01 10 7.03365597e+00 9.67220397e-01 3.24078148e+00 | 7.03365597e+00 9.67220397e-01 3.24078148e+00 11 -9.77140362e-02 4.22568816e+00 -1.43278467e+00 | -9.77140362e-02 4.22568816e+00 -1.43278467e+00 12 -7.45649712e+00 -1.42889806e+00 -1.36750768e+00 | -7.45649712e+00 -1.42889806e+00 -1.36750768e+00 13 5.20555194e-01 -3.76401049e+00 -4.40489133e-01 | 5.20555194e-01 -3.76401049e+00 -4.40489133e-01 14 7.03365597e+00 9.67220397e-01 3.24078148e+00 | 7.03365597e+00 9.67220397e-01 3.24078148e+00 15 -9.77140362e-02 4.22568816e+00 -1.43278467e+00 | -9.77140362e-02 4.22568816e+00 -1.43278467e+00 16 -7.45649712e+00 -1.42889806e+00 -1.36750768e+00 | -7.45649712e+00 -1.42889806e+00 -1.36750768e+00 17 5.20555194e-01 -3.76401049e+00 -4.40489133e-01 | 5.20555194e-01 -3.76401049e+00 -4.40489133e-01 18 7.03365597e+00 9.67220397e-01 3.24078148e+00 | 7.03365597e+00 9.67220397e-01 3.24078148e+00 19 -9.77140362e-02 4.22568816e+00 -1.43278467e+00 | -9.77140362e-02 4.22568816e+00 -1.43278467e+00 20 -7.45649712e+00 -1.42889806e+00 -1.36750768e+00 | -7.45649712e+00 -1.42889806e+00 -1.36750768e+00 21 5.20555194e-01 -3.76401049e+00 -4.40489133e-01 | 5.20555194e-01 -3.76401049e+00 -4.40489133e-01 22 7.03365597e+00 9.67220397e-01 3.24078148e+00 | 7.03365597e+00 9.67220397e-01 3.24078148e+00 23 -9.77140362e-02 4.22568816e+00 -1.43278467e+00 | -9.77140362e-02 4.22568816e+00 -1.43278467e+00 24 -7.45649712e+00 -1.42889806e+00 -1.36750768e+00 | -7.45649712e+00 -1.42889806e+00 -1.36750768e+00 25 5.20555194e-01 -3.76401049e+00 -4.40489133e-01 | 5.20555194e-01 -3.76401049e+00 -4.40489133e-01 26 7.03365597e+00 9.67220397e-01 3.24078148e+00 | 7.03365597e+00 9.67220397e-01 3.24078148e+00 27 -9.77140362e-02 4.22568816e+00 -1.43278467e+00 | -9.77140362e-02 4.22568816e+00 -1.43278467e+00 28 -7.45649712e+00 -1.42889806e+00 -1.36750768e+00 | -7.45649712e+00 -1.42889806e+00 -1.36750768e+00 29 5.20555194e-01 -3.76401049e+00 -4.40489133e-01 | 5.20555194e-01 -3.76401049e+00 -4.40489133e-01 30 7.03365597e+00 9.67220397e-01 3.24078148e+00 | 7.03365597e+00 9.67220397e-01 3.24078148e+00 31 -9.77140362e-02 4.22568816e+00 -1.43278467e+00 | -9.77140362e-02 4.22568816e+00 -1.43278467e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -13.177735323260812 2^p V(r_1,...,r_N) = -13.177735323260796 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.41418170e+00 1.91593094e+00 -9.51065978e+00 | -3.41418170e+00 1.91593094e+00 -9.51065978e+00 1 4.45077150e+00 -3.02851489e+00 -1.07688234e+01 | 4.45077150e+00 -3.02851489e+00 -1.07688234e+01 2 -1.78930822e+00 7.45561693e+00 9.86975357e+00 | -1.78930822e+00 7.45561693e+00 9.86975357e+00 3 7.52718426e-01 -6.34303299e+00 1.04097296e+01 | 7.52718426e-01 -6.34303299e+00 1.04097296e+01 4 -3.41418170e+00 1.91593094e+00 -9.51065978e+00 | -3.41418170e+00 1.91593094e+00 -9.51065978e+00 5 4.45077150e+00 -3.02851489e+00 -1.07688234e+01 | 4.45077150e+00 -3.02851489e+00 -1.07688234e+01 6 -1.78930822e+00 7.45561693e+00 9.86975357e+00 | -1.78930822e+00 7.45561693e+00 9.86975357e+00 7 7.52718426e-01 -6.34303299e+00 1.04097296e+01 | 7.52718426e-01 -6.34303299e+00 1.04097296e+01 8 -3.41418170e+00 1.91593094e+00 -9.51065978e+00 | -3.41418170e+00 1.91593094e+00 -9.51065978e+00 9 4.45077150e+00 -3.02851489e+00 -1.07688234e+01 | 4.45077150e+00 -3.02851489e+00 -1.07688234e+01 10 -1.78930822e+00 7.45561693e+00 9.86975357e+00 | -1.78930822e+00 7.45561693e+00 9.86975357e+00 11 7.52718426e-01 -6.34303299e+00 1.04097296e+01 | 7.52718426e-01 -6.34303299e+00 1.04097296e+01 12 -3.41418170e+00 1.91593094e+00 -9.51065978e+00 | -3.41418170e+00 1.91593094e+00 -9.51065978e+00 13 4.45077150e+00 -3.02851489e+00 -1.07688234e+01 | 4.45077150e+00 -3.02851489e+00 -1.07688234e+01 14 -1.78930822e+00 7.45561693e+00 9.86975357e+00 | -1.78930822e+00 7.45561693e+00 9.86975357e+00 15 7.52718426e-01 -6.34303299e+00 1.04097296e+01 | 7.52718426e-01 -6.34303299e+00 1.04097296e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 52.01591278654507 2^p V(r_1,...,r_N) = 52.01591278654502 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 1.29014814e+01 -4.40388697e+01 -4.72295913e+01 | 1.29014814e+01 -4.40388697e+01 -4.72295913e+01 1 -4.76821021e+00 1.11750090e+01 -2.13966283e+00 | -4.76821021e+00 1.11750090e+01 -2.13966283e+00 2 -4.04939955e+01 -3.60766579e+01 1.38761491e+01 | -4.04939955e+01 -3.60766579e+01 1.38761491e+01 3 3.23607243e+01 6.89405186e+01 3.54931050e+01 | 3.23607243e+01 6.89405186e+01 3.54931050e+01 4 1.29014814e+01 -4.40388697e+01 -4.72295913e+01 | 1.29014814e+01 -4.40388697e+01 -4.72295913e+01 5 -4.76821021e+00 1.11750090e+01 -2.13966283e+00 | -4.76821021e+00 1.11750090e+01 -2.13966283e+00 6 -4.04939955e+01 -3.60766579e+01 1.38761491e+01 | -4.04939955e+01 -3.60766579e+01 1.38761491e+01 7 3.23607243e+01 6.89405186e+01 3.54931050e+01 | 3.23607243e+01 6.89405186e+01 3.54931050e+01 8 1.29014814e+01 -4.40388697e+01 -4.72295913e+01 | 1.29014814e+01 -4.40388697e+01 -4.72295913e+01 9 -4.76821021e+00 1.11750090e+01 -2.13966283e+00 | -4.76821021e+00 1.11750090e+01 -2.13966283e+00 10 -4.04939955e+01 -3.60766579e+01 1.38761491e+01 | -4.04939955e+01 -3.60766579e+01 1.38761491e+01 11 3.23607243e+01 6.89405186e+01 3.54931050e+01 | 3.23607243e+01 6.89405186e+01 3.54931050e+01 12 1.29014814e+01 -4.40388697e+01 -4.72295913e+01 | 1.29014814e+01 -4.40388697e+01 -4.72295913e+01 13 -4.76821021e+00 1.11750090e+01 -2.13966283e+00 | -4.76821021e+00 1.11750090e+01 -2.13966283e+00 14 -4.04939955e+01 -3.60766579e+01 1.38761491e+01 | -4.04939955e+01 -3.60766579e+01 1.38761491e+01 15 3.23607243e+01 6.89405186e+01 3.54931050e+01 | 3.23607243e+01 6.89405186e+01 3.54931050e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.349768104735498 2^p V(r_1,...,r_N) = -8.349768104735494 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.62237288e+00 -9.61890454e+00 -5.51398746e+00 | 3.62237288e+00 -9.61890454e+00 -5.51398746e+00 1 -6.01196758e+00 7.75453100e+00 -8.41457644e+00 | -6.01196758e+00 7.75453100e+00 -8.41457644e+00 2 1.54388834e+00 -4.71154452e+00 5.21535156e+00 | 1.54388834e+00 -4.71154452e+00 5.21535156e+00 3 8.45706355e-01 6.57591806e+00 8.71321234e+00 | 8.45706355e-01 6.57591806e+00 8.71321234e+00 4 3.62237288e+00 -9.61890454e+00 -5.51398746e+00 | 3.62237288e+00 -9.61890454e+00 -5.51398746e+00 5 -6.01196758e+00 7.75453100e+00 -8.41457644e+00 | -6.01196758e+00 7.75453100e+00 -8.41457644e+00 6 1.54388834e+00 -4.71154452e+00 5.21535156e+00 | 1.54388834e+00 -4.71154452e+00 5.21535156e+00 7 8.45706355e-01 6.57591806e+00 8.71321234e+00 | 8.45706355e-01 6.57591806e+00 8.71321234e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7.942244269489526 2^p V(r_1,...,r_N) = 7.942244269489562 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 -1.76864839e+01 -1.32126331e+00 -1.15429913e+01 | -1.76864839e+01 -1.32126331e+00 -1.15429913e+01 1 1.11920858e+01 -9.68764373e+00 -6.37186088e+00 | 1.11920858e+01 -9.68764373e+00 -6.37186088e+00 2 1.68774173e+01 6.49266696e+00 1.54989129e+01 | 1.68774173e+01 6.49266696e+00 1.54989129e+01 3 -1.03830193e+01 4.51624008e+00 2.41593929e+00 | -1.03830193e+01 4.51624008e+00 2.41593929e+00 4 -1.76864839e+01 -1.32126331e+00 -1.15429913e+01 | -1.76864839e+01 -1.32126331e+00 -1.15429913e+01 5 1.11920858e+01 -9.68764373e+00 -6.37186088e+00 | 1.11920858e+01 -9.68764373e+00 -6.37186088e+00 6 1.68774173e+01 6.49266696e+00 1.54989129e+01 | 1.68774173e+01 6.49266696e+00 1.54989129e+01 7 -1.03830193e+01 4.51624008e+00 2.41593929e+00 | -1.03830193e+01 4.51624008e+00 2.41593929e+00 8 -1.76864839e+01 -1.32126331e+00 -1.15429913e+01 | -1.76864839e+01 -1.32126331e+00 -1.15429913e+01 9 1.11920858e+01 -9.68764373e+00 -6.37186088e+00 | 1.11920858e+01 -9.68764373e+00 -6.37186088e+00 10 1.68774173e+01 6.49266696e+00 1.54989129e+01 | 1.68774173e+01 6.49266696e+00 1.54989129e+01 11 -1.03830193e+01 4.51624008e+00 2.41593929e+00 | -1.03830193e+01 4.51624008e+00 2.41593929e+00 12 -1.76864839e+01 -1.32126331e+00 -1.15429913e+01 | -1.76864839e+01 -1.32126331e+00 -1.15429913e+01 13 1.11920858e+01 -9.68764373e+00 -6.37186088e+00 | 1.11920858e+01 -9.68764373e+00 -6.37186088e+00 14 1.68774173e+01 6.49266696e+00 1.54989129e+01 | 1.68774173e+01 6.49266696e+00 1.54989129e+01 15 -1.03830193e+01 4.51624008e+00 2.41593929e+00 | -1.03830193e+01 4.51624008e+00 2.41593929e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.609344065444035 2^p V(r_1,...,r_N) = -6.609344065444033 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.95518122e+00 -8.75335799e+00 -1.18103727e+01 | -5.95518122e+00 -8.75335799e+00 -1.18103727e+01 1 1.05183950e+01 3.35621420e+00 -4.27594911e+00 | 1.05183950e+01 3.35621420e+00 -4.27594911e+00 2 5.88994210e+00 5.78340109e-01 6.66693255e+00 | 5.88994210e+00 5.78340109e-01 6.66693255e+00 3 -1.04531559e+01 4.81880368e+00 9.41938928e+00 | -1.04531559e+01 4.81880368e+00 9.41938928e+00 4 -5.95518122e+00 -8.75335799e+00 -1.18103727e+01 | -5.95518122e+00 -8.75335799e+00 -1.18103727e+01 5 1.05183950e+01 3.35621420e+00 -4.27594911e+00 | 1.05183950e+01 3.35621420e+00 -4.27594911e+00 6 5.88994210e+00 5.78340109e-01 6.66693255e+00 | 5.88994210e+00 5.78340109e-01 6.66693255e+00 7 -1.04531559e+01 4.81880368e+00 9.41938928e+00 | -1.04531559e+01 4.81880368e+00 9.41938928e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.2180526836654435 2^p V(r_1,...,r_N) = -5.2180526836654435 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 -7.05847465e+00 -1.05026332e+01 -4.16249739e+00 | -7.05847465e+00 -1.05026332e+01 -4.16249739e+00 1 4.64566421e+00 6.56187724e+00 -1.39925845e+00 | 4.64566421e+00 6.56187724e+00 -1.39925845e+00 2 1.38476017e+01 -7.38587953e+00 3.75198453e+00 | 1.38476017e+01 -7.38587953e+00 3.75198453e+00 3 -1.14347913e+01 1.13266354e+01 1.80977131e+00 | -1.14347913e+01 1.13266354e+01 1.80977131e+00 4 -7.05847465e+00 -1.05026332e+01 -4.16249739e+00 | -7.05847465e+00 -1.05026332e+01 -4.16249739e+00 5 4.64566421e+00 6.56187724e+00 -1.39925845e+00 | 4.64566421e+00 6.56187724e+00 -1.39925845e+00 6 1.38476017e+01 -7.38587953e+00 3.75198453e+00 | 1.38476017e+01 -7.38587953e+00 3.75198453e+00 7 -1.14347913e+01 1.13266354e+01 1.80977131e+00 | -1.14347913e+01 1.13266354e+01 1.80977131e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Fe, PBC = TTT (Configuration in file "config-AlFe-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)) = 111.85797865530108 2^p V(r_1,...,r_N) = 111.85797865530057 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 1.06345204e+01 -1.35765483e+01 1.57639537e+01 | 1.06345204e+01 -1.35765483e+01 1.57639537e+01 1 -2.00514668e+01 -3.49189809e+01 4.86501015e+01 | -2.00514668e+01 -3.49189809e+01 4.86501015e+01 2 -1.38262854e-01 3.23257993e+01 -4.80808745e+01 | -1.38262854e-01 3.23257993e+01 -4.80808745e+01 3 9.55520923e+00 1.61697299e+01 -1.63331807e+01 | 9.55520923e+00 1.61697299e+01 -1.63331807e+01 4 1.06345204e+01 -1.35765483e+01 1.57639537e+01 | 1.06345204e+01 -1.35765483e+01 1.57639537e+01 5 -2.00514668e+01 -3.49189809e+01 4.86501015e+01 | -2.00514668e+01 -3.49189809e+01 4.86501015e+01 6 -1.38262854e-01 3.23257993e+01 -4.80808745e+01 | -1.38262854e-01 3.23257993e+01 -4.80808745e+01 7 9.55520923e+00 1.61697299e+01 -1.63331807e+01 | 9.55520923e+00 1.61697299e+01 -1.63331807e+01 8 1.06345204e+01 -1.35765483e+01 1.57639537e+01 | 1.06345204e+01 -1.35765483e+01 1.57639537e+01 9 -2.00514668e+01 -3.49189809e+01 4.86501015e+01 | -2.00514668e+01 -3.49189809e+01 4.86501015e+01 10 -1.38262854e-01 3.23257993e+01 -4.80808745e+01 | -1.38262854e-01 3.23257993e+01 -4.80808745e+01 11 9.55520923e+00 1.61697299e+01 -1.63331807e+01 | 9.55520923e+00 1.61697299e+01 -1.63331807e+01 12 1.06345204e+01 -1.35765483e+01 1.57639537e+01 | 1.06345204e+01 -1.35765483e+01 1.57639537e+01 13 -2.00514668e+01 -3.49189809e+01 4.86501015e+01 | -2.00514668e+01 -3.49189809e+01 4.86501015e+01 14 -1.38262854e-01 3.23257993e+01 -4.80808745e+01 | -1.38262854e-01 3.23257993e+01 -4.80808745e+01 15 9.55520923e+00 1.61697299e+01 -1.63331807e+01 | 9.55520923e+00 1.61697299e+01 -1.63331807e+01 16 1.06345204e+01 -1.35765483e+01 1.57639537e+01 | 1.06345204e+01 -1.35765483e+01 1.57639537e+01 17 -2.00514668e+01 -3.49189809e+01 4.86501015e+01 | -2.00514668e+01 -3.49189809e+01 4.86501015e+01 18 -1.38262854e-01 3.23257993e+01 -4.80808745e+01 | -1.38262854e-01 3.23257993e+01 -4.80808745e+01 19 9.55520923e+00 1.61697299e+01 -1.63331807e+01 | 9.55520923e+00 1.61697299e+01 -1.63331807e+01 20 1.06345204e+01 -1.35765483e+01 1.57639537e+01 | 1.06345204e+01 -1.35765483e+01 1.57639537e+01 21 -2.00514668e+01 -3.49189809e+01 4.86501015e+01 | -2.00514668e+01 -3.49189809e+01 4.86501015e+01 22 -1.38262854e-01 3.23257993e+01 -4.80808745e+01 | -1.38262854e-01 3.23257993e+01 -4.80808745e+01 23 9.55520923e+00 1.61697299e+01 -1.63331807e+01 | 9.55520923e+00 1.61697299e+01 -1.63331807e+01 24 1.06345204e+01 -1.35765483e+01 1.57639537e+01 | 1.06345204e+01 -1.35765483e+01 1.57639537e+01 25 -2.00514668e+01 -3.49189809e+01 4.86501015e+01 | -2.00514668e+01 -3.49189809e+01 4.86501015e+01 26 -1.38262854e-01 3.23257993e+01 -4.80808745e+01 | -1.38262854e-01 3.23257993e+01 -4.80808745e+01 27 9.55520923e+00 1.61697299e+01 -1.63331807e+01 | 9.55520923e+00 1.61697299e+01 -1.63331807e+01 28 1.06345204e+01 -1.35765483e+01 1.57639537e+01 | 1.06345204e+01 -1.35765483e+01 1.57639537e+01 29 -2.00514668e+01 -3.49189809e+01 4.86501015e+01 | -2.00514668e+01 -3.49189809e+01 4.86501015e+01 30 -1.38262854e-01 3.23257993e+01 -4.80808745e+01 | -1.38262854e-01 3.23257993e+01 -4.80808745e+01 31 9.55520923e+00 1.61697299e+01 -1.63331807e+01 | 9.55520923e+00 1.61697299e+01 -1.63331807e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Fe, PBC = TTF (Configuration in file "config-AlFe-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)) = 21.058873588163067 2^p V(r_1,...,r_N) = 21.058873588163085 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.68358808e+00 -1.12944328e+01 -1.91649182e+01 | 6.68358808e+00 -1.12944328e+01 -1.91649182e+01 1 -9.36157023e+00 1.14654157e+00 -1.58169434e+01 | -9.36157023e+00 1.14654157e+00 -1.58169434e+01 2 -1.73473788e+01 4.05590683e+00 1.16329356e+01 | -1.73473788e+01 4.05590683e+00 1.16329356e+01 3 2.00253609e+01 6.09198442e+00 2.33489260e+01 | 2.00253609e+01 6.09198442e+00 2.33489260e+01 4 6.68358808e+00 -1.12944328e+01 -1.91649182e+01 | 6.68358808e+00 -1.12944328e+01 -1.91649182e+01 5 -9.36157023e+00 1.14654157e+00 -1.58169434e+01 | -9.36157023e+00 1.14654157e+00 -1.58169434e+01 6 -1.73473788e+01 4.05590683e+00 1.16329356e+01 | -1.73473788e+01 4.05590683e+00 1.16329356e+01 7 2.00253609e+01 6.09198442e+00 2.33489260e+01 | 2.00253609e+01 6.09198442e+00 2.33489260e+01 8 6.68358808e+00 -1.12944328e+01 -1.91649182e+01 | 6.68358808e+00 -1.12944328e+01 -1.91649182e+01 9 -9.36157023e+00 1.14654157e+00 -1.58169434e+01 | -9.36157023e+00 1.14654157e+00 -1.58169434e+01 10 -1.73473788e+01 4.05590683e+00 1.16329356e+01 | -1.73473788e+01 4.05590683e+00 1.16329356e+01 11 2.00253609e+01 6.09198442e+00 2.33489260e+01 | 2.00253609e+01 6.09198442e+00 2.33489260e+01 12 6.68358808e+00 -1.12944328e+01 -1.91649182e+01 | 6.68358808e+00 -1.12944328e+01 -1.91649182e+01 13 -9.36157023e+00 1.14654157e+00 -1.58169434e+01 | -9.36157023e+00 1.14654157e+00 -1.58169434e+01 14 -1.73473788e+01 4.05590683e+00 1.16329356e+01 | -1.73473788e+01 4.05590683e+00 1.16329356e+01 15 2.00253609e+01 6.09198442e+00 2.33489260e+01 | 2.00253609e+01 6.09198442e+00 2.33489260e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Fe, PBC = TFT (Configuration in file "config-AlFe-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)) = -15.415786849145686 2^p V(r_1,...,r_N) = -15.415786849145674 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 -1.12403405e+01 -6.58197121e+00 1.25036347e+01 | -1.12403405e+01 -6.58197121e+00 1.25036347e+01 1 6.63242727e+00 5.60550798e+00 3.10198711e+00 | 6.63242727e+00 5.60550798e+00 3.10198711e+00 2 1.22715997e+01 -7.01628413e+00 -8.54975187e+00 | 1.22715997e+01 -7.01628413e+00 -8.54975187e+00 3 -7.66368652e+00 7.99274737e+00 -7.05586990e+00 | -7.66368652e+00 7.99274737e+00 -7.05586990e+00 4 -1.12403405e+01 -6.58197121e+00 1.25036347e+01 | -1.12403405e+01 -6.58197121e+00 1.25036347e+01 5 6.63242727e+00 5.60550798e+00 3.10198711e+00 | 6.63242727e+00 5.60550798e+00 3.10198711e+00 6 1.22715997e+01 -7.01628413e+00 -8.54975187e+00 | 1.22715997e+01 -7.01628413e+00 -8.54975187e+00 7 -7.66368652e+00 7.99274737e+00 -7.05586990e+00 | -7.66368652e+00 7.99274737e+00 -7.05586990e+00 8 -1.12403405e+01 -6.58197121e+00 1.25036347e+01 | -1.12403405e+01 -6.58197121e+00 1.25036347e+01 9 6.63242727e+00 5.60550798e+00 3.10198711e+00 | 6.63242727e+00 5.60550798e+00 3.10198711e+00 10 1.22715997e+01 -7.01628413e+00 -8.54975187e+00 | 1.22715997e+01 -7.01628413e+00 -8.54975187e+00 11 -7.66368652e+00 7.99274737e+00 -7.05586990e+00 | -7.66368652e+00 7.99274737e+00 -7.05586990e+00 12 -1.12403405e+01 -6.58197121e+00 1.25036347e+01 | -1.12403405e+01 -6.58197121e+00 1.25036347e+01 13 6.63242727e+00 5.60550798e+00 3.10198711e+00 | 6.63242727e+00 5.60550798e+00 3.10198711e+00 14 1.22715997e+01 -7.01628413e+00 -8.54975187e+00 | 1.22715997e+01 -7.01628413e+00 -8.54975187e+00 15 -7.66368652e+00 7.99274737e+00 -7.05586990e+00 | -7.66368652e+00 7.99274737e+00 -7.05586990e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Fe, PBC = TFF (Configuration in file "config-AlFe-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)) = 2.8516974945364435 2^p V(r_1,...,r_N) = 2.851697494536448 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 4.42772917e+00 -1.22789799e+01 -1.38180136e+01 | 4.42772917e+00 -1.22789799e+01 -1.38180136e+01 1 -2.55686721e+00 1.42289582e+01 -1.26868988e+01 | -2.55686721e+00 1.42289582e+01 -1.26868988e+01 2 8.24696267e+00 -1.56773572e+01 1.03899995e+01 | 8.24696267e+00 -1.56773572e+01 1.03899995e+01 3 -1.01178246e+01 1.37273790e+01 1.61149130e+01 | -1.01178246e+01 1.37273790e+01 1.61149130e+01 4 4.42772917e+00 -1.22789799e+01 -1.38180136e+01 | 4.42772917e+00 -1.22789799e+01 -1.38180136e+01 5 -2.55686721e+00 1.42289582e+01 -1.26868988e+01 | -2.55686721e+00 1.42289582e+01 -1.26868988e+01 6 8.24696267e+00 -1.56773572e+01 1.03899995e+01 | 8.24696267e+00 -1.56773572e+01 1.03899995e+01 7 -1.01178246e+01 1.37273790e+01 1.61149130e+01 | -1.01178246e+01 1.37273790e+01 1.61149130e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Fe, PBC = FTT (Configuration in file "config-AlFe-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)) = 107.24503159920772 2^p V(r_1,...,r_N) = 107.24503159920775 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.50261807e+01 -2.45143578e+01 -7.21764064e+01 | -5.50261807e+01 -2.45143578e+01 -7.21764064e+01 1 2.56240218e+01 2.04726000e+01 -2.99113187e+01 | 2.56240218e+01 2.04726000e+01 -2.99113187e+01 2 6.35167742e+01 -2.85220016e+01 6.71305389e+01 | 6.35167742e+01 -2.85220016e+01 6.71305389e+01 3 -3.41146154e+01 3.25637593e+01 3.49571862e+01 | -3.41146154e+01 3.25637593e+01 3.49571862e+01 4 -5.50261807e+01 -2.45143578e+01 -7.21764064e+01 | -5.50261807e+01 -2.45143578e+01 -7.21764064e+01 5 2.56240218e+01 2.04726000e+01 -2.99113187e+01 | 2.56240218e+01 2.04726000e+01 -2.99113187e+01 6 6.35167742e+01 -2.85220016e+01 6.71305389e+01 | 6.35167742e+01 -2.85220016e+01 6.71305389e+01 7 -3.41146154e+01 3.25637593e+01 3.49571862e+01 | -3.41146154e+01 3.25637593e+01 3.49571862e+01 8 -5.50261807e+01 -2.45143578e+01 -7.21764064e+01 | -5.50261807e+01 -2.45143578e+01 -7.21764064e+01 9 2.56240218e+01 2.04726000e+01 -2.99113187e+01 | 2.56240218e+01 2.04726000e+01 -2.99113187e+01 10 6.35167742e+01 -2.85220016e+01 6.71305389e+01 | 6.35167742e+01 -2.85220016e+01 6.71305389e+01 11 -3.41146154e+01 3.25637593e+01 3.49571862e+01 | -3.41146154e+01 3.25637593e+01 3.49571862e+01 12 -5.50261807e+01 -2.45143578e+01 -7.21764064e+01 | -5.50261807e+01 -2.45143578e+01 -7.21764064e+01 13 2.56240218e+01 2.04726000e+01 -2.99113187e+01 | 2.56240218e+01 2.04726000e+01 -2.99113187e+01 14 6.35167742e+01 -2.85220016e+01 6.71305389e+01 | 6.35167742e+01 -2.85220016e+01 6.71305389e+01 15 -3.41146154e+01 3.25637593e+01 3.49571862e+01 | -3.41146154e+01 3.25637593e+01 3.49571862e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Fe, PBC = FTF (Configuration in file "config-AlFe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9.758766811721603 2^p V(r_1,...,r_N) = 9.758766811721603 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 -1.88237746e+01 1.11216976e+01 -2.22014958e+01 | -1.88237746e+01 1.11216976e+01 -2.22014958e+01 1 1.60171642e+01 -8.13859695e+00 -1.46633137e+01 | 1.60171642e+01 -8.13859695e+00 -1.46633137e+01 2 1.79891545e+01 1.31169225e+01 2.03818112e+01 | 1.79891545e+01 1.31169225e+01 2.03818112e+01 3 -1.51825441e+01 -1.61000232e+01 1.64829984e+01 | -1.51825441e+01 -1.61000232e+01 1.64829984e+01 4 -1.88237746e+01 1.11216976e+01 -2.22014958e+01 | -1.88237746e+01 1.11216976e+01 -2.22014958e+01 5 1.60171642e+01 -8.13859695e+00 -1.46633137e+01 | 1.60171642e+01 -8.13859695e+00 -1.46633137e+01 6 1.79891545e+01 1.31169225e+01 2.03818112e+01 | 1.79891545e+01 1.31169225e+01 2.03818112e+01 7 -1.51825441e+01 -1.61000232e+01 1.64829984e+01 | -1.51825441e+01 -1.61000232e+01 1.64829984e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Fe, PBC = FFT (Configuration in file "config-AlFe-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)) = -3.9412558319479905 2^p V(r_1,...,r_N) = -3.9412558319479887 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.96307206e+00 -3.05942813e+00 -7.21064364e+00 | -8.96307206e+00 -3.05942813e+00 -7.21064364e+00 1 7.72755272e+00 1.19144549e+01 -1.40963615e+01 | 7.72755272e+00 1.19144549e+01 -1.40963615e+01 2 7.68180363e+00 -1.33799783e+01 1.67672484e+01 | 7.68180363e+00 -1.33799783e+01 1.67672484e+01 3 -6.44628429e+00 4.52495160e+00 4.53975676e+00 | -6.44628429e+00 4.52495160e+00 4.53975676e+00 4 -8.96307206e+00 -3.05942813e+00 -7.21064364e+00 | -8.96307206e+00 -3.05942813e+00 -7.21064364e+00 5 7.72755272e+00 1.19144549e+01 -1.40963615e+01 | 7.72755272e+00 1.19144549e+01 -1.40963615e+01 6 7.68180363e+00 -1.33799783e+01 1.67672484e+01 | 7.68180363e+00 -1.33799783e+01 1.67672484e+01 7 -6.44628429e+00 4.52495160e+00 4.53975676e+00 | -6.44628429e+00 4.52495160e+00 4.53975676e+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.