!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 Supported species : C Fe Ti random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-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)) = -46.51957787497023 2^p V(r_1,...,r_N) = -46.51957787497027 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 1.29454343e+01 -3.93171094e+00 4.70614951e+00 | 1.29454343e+01 -3.93171094e+00 4.70614951e+00 1 -7.00186080e+00 -2.96698263e+00 -1.41030252e+01 | -7.00186080e+00 -2.96698263e+00 -1.41030252e+01 2 -1.32304508e+01 -3.73069321e+00 5.22130839e+00 | -1.32304508e+01 -3.73069321e+00 5.22130839e+00 3 7.28687725e+00 1.06293868e+01 4.17556733e+00 | 7.28687725e+00 1.06293868e+01 4.17556733e+00 4 1.29454343e+01 -3.93171094e+00 4.70614951e+00 | 1.29454343e+01 -3.93171094e+00 4.70614951e+00 5 -7.00186080e+00 -2.96698263e+00 -1.41030252e+01 | -7.00186080e+00 -2.96698263e+00 -1.41030252e+01 6 -1.32304508e+01 -3.73069321e+00 5.22130839e+00 | -1.32304508e+01 -3.73069321e+00 5.22130839e+00 7 7.28687725e+00 1.06293868e+01 4.17556733e+00 | 7.28687725e+00 1.06293868e+01 4.17556733e+00 8 1.29454343e+01 -3.93171094e+00 4.70614951e+00 | 1.29454343e+01 -3.93171094e+00 4.70614951e+00 9 -7.00186080e+00 -2.96698263e+00 -1.41030252e+01 | -7.00186080e+00 -2.96698263e+00 -1.41030252e+01 10 -1.32304508e+01 -3.73069321e+00 5.22130839e+00 | -1.32304508e+01 -3.73069321e+00 5.22130839e+00 11 7.28687725e+00 1.06293868e+01 4.17556733e+00 | 7.28687725e+00 1.06293868e+01 4.17556733e+00 12 1.29454343e+01 -3.93171094e+00 4.70614951e+00 | 1.29454343e+01 -3.93171094e+00 4.70614951e+00 13 -7.00186080e+00 -2.96698263e+00 -1.41030252e+01 | -7.00186080e+00 -2.96698263e+00 -1.41030252e+01 14 -1.32304508e+01 -3.73069321e+00 5.22130839e+00 | -1.32304508e+01 -3.73069321e+00 5.22130839e+00 15 7.28687725e+00 1.06293868e+01 4.17556733e+00 | 7.28687725e+00 1.06293868e+01 4.17556733e+00 16 1.29454343e+01 -3.93171094e+00 4.70614951e+00 | 1.29454343e+01 -3.93171094e+00 4.70614951e+00 17 -7.00186080e+00 -2.96698263e+00 -1.41030252e+01 | -7.00186080e+00 -2.96698263e+00 -1.41030252e+01 18 -1.32304508e+01 -3.73069321e+00 5.22130839e+00 | -1.32304508e+01 -3.73069321e+00 5.22130839e+00 19 7.28687725e+00 1.06293868e+01 4.17556733e+00 | 7.28687725e+00 1.06293868e+01 4.17556733e+00 20 1.29454343e+01 -3.93171094e+00 4.70614951e+00 | 1.29454343e+01 -3.93171094e+00 4.70614951e+00 21 -7.00186080e+00 -2.96698263e+00 -1.41030252e+01 | -7.00186080e+00 -2.96698263e+00 -1.41030252e+01 22 -1.32304508e+01 -3.73069321e+00 5.22130839e+00 | -1.32304508e+01 -3.73069321e+00 5.22130839e+00 23 7.28687725e+00 1.06293868e+01 4.17556733e+00 | 7.28687725e+00 1.06293868e+01 4.17556733e+00 24 1.29454343e+01 -3.93171094e+00 4.70614951e+00 | 1.29454343e+01 -3.93171094e+00 4.70614951e+00 25 -7.00186080e+00 -2.96698263e+00 -1.41030252e+01 | -7.00186080e+00 -2.96698263e+00 -1.41030252e+01 26 -1.32304508e+01 -3.73069321e+00 5.22130839e+00 | -1.32304508e+01 -3.73069321e+00 5.22130839e+00 27 7.28687725e+00 1.06293868e+01 4.17556733e+00 | 7.28687725e+00 1.06293868e+01 4.17556733e+00 28 1.29454343e+01 -3.93171094e+00 4.70614951e+00 | 1.29454343e+01 -3.93171094e+00 4.70614951e+00 29 -7.00186080e+00 -2.96698263e+00 -1.41030252e+01 | -7.00186080e+00 -2.96698263e+00 -1.41030252e+01 30 -1.32304508e+01 -3.73069321e+00 5.22130839e+00 | -1.32304508e+01 -3.73069321e+00 5.22130839e+00 31 7.28687725e+00 1.06293868e+01 4.17556733e+00 | 7.28687725e+00 1.06293868e+01 4.17556733e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-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)) = -5.462849987855564 2^p V(r_1,...,r_N) = -5.462849987855559 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 1.41249948e+01 -7.87276303e+00 -2.31384952e+01 | 1.41249948e+01 -7.87276303e+00 -2.31384952e+01 1 -1.47842377e+01 3.51027617e+00 -1.73450056e+01 | -1.47842377e+01 3.51027617e+00 -1.73450056e+01 2 -5.19422452e-02 5.75513762e+00 2.59968422e+01 | -5.19422452e-02 5.75513762e+00 2.59968422e+01 3 7.11185163e-01 -1.39265076e+00 1.44866587e+01 | 7.11185163e-01 -1.39265076e+00 1.44866587e+01 4 1.41249948e+01 -7.87276303e+00 -2.31384952e+01 | 1.41249948e+01 -7.87276303e+00 -2.31384952e+01 5 -1.47842377e+01 3.51027617e+00 -1.73450056e+01 | -1.47842377e+01 3.51027617e+00 -1.73450056e+01 6 -5.19422452e-02 5.75513762e+00 2.59968422e+01 | -5.19422452e-02 5.75513762e+00 2.59968422e+01 7 7.11185163e-01 -1.39265076e+00 1.44866587e+01 | 7.11185163e-01 -1.39265076e+00 1.44866587e+01 8 1.41249948e+01 -7.87276303e+00 -2.31384952e+01 | 1.41249948e+01 -7.87276303e+00 -2.31384952e+01 9 -1.47842377e+01 3.51027617e+00 -1.73450056e+01 | -1.47842377e+01 3.51027617e+00 -1.73450056e+01 10 -5.19422452e-02 5.75513762e+00 2.59968422e+01 | -5.19422452e-02 5.75513762e+00 2.59968422e+01 11 7.11185163e-01 -1.39265076e+00 1.44866587e+01 | 7.11185163e-01 -1.39265076e+00 1.44866587e+01 12 1.41249948e+01 -7.87276303e+00 -2.31384952e+01 | 1.41249948e+01 -7.87276303e+00 -2.31384952e+01 13 -1.47842377e+01 3.51027617e+00 -1.73450056e+01 | -1.47842377e+01 3.51027617e+00 -1.73450056e+01 14 -5.19422452e-02 5.75513762e+00 2.59968422e+01 | -5.19422452e-02 5.75513762e+00 2.59968422e+01 15 7.11185163e-01 -1.39265076e+00 1.44866587e+01 | 7.11185163e-01 -1.39265076e+00 1.44866587e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-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)) = 28.678714217076237 2^p V(r_1,...,r_N) = 28.678714217076188 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 2.31936656e+01 -1.56390309e+01 -8.14293690e+00 | 2.31936656e+01 -1.56390309e+01 -8.14293690e+00 1 8.62634480e-01 3.73475239e+01 -8.13050218e+00 | 8.62634480e-01 3.73475239e+01 -8.13050218e+00 2 -1.30680747e+01 -3.29585309e+01 8.58816171e+00 | -1.30680747e+01 -3.29585309e+01 8.58816171e+00 3 -1.09882254e+01 1.12500378e+01 7.68527738e+00 | -1.09882254e+01 1.12500378e+01 7.68527738e+00 4 2.31936656e+01 -1.56390309e+01 -8.14293690e+00 | 2.31936656e+01 -1.56390309e+01 -8.14293690e+00 5 8.62634480e-01 3.73475239e+01 -8.13050218e+00 | 8.62634480e-01 3.73475239e+01 -8.13050218e+00 6 -1.30680747e+01 -3.29585309e+01 8.58816171e+00 | -1.30680747e+01 -3.29585309e+01 8.58816171e+00 7 -1.09882254e+01 1.12500378e+01 7.68527738e+00 | -1.09882254e+01 1.12500378e+01 7.68527738e+00 8 2.31936656e+01 -1.56390309e+01 -8.14293690e+00 | 2.31936656e+01 -1.56390309e+01 -8.14293690e+00 9 8.62634480e-01 3.73475239e+01 -8.13050218e+00 | 8.62634480e-01 3.73475239e+01 -8.13050218e+00 10 -1.30680747e+01 -3.29585309e+01 8.58816171e+00 | -1.30680747e+01 -3.29585309e+01 8.58816171e+00 11 -1.09882254e+01 1.12500378e+01 7.68527738e+00 | -1.09882254e+01 1.12500378e+01 7.68527738e+00 12 2.31936656e+01 -1.56390309e+01 -8.14293690e+00 | 2.31936656e+01 -1.56390309e+01 -8.14293690e+00 13 8.62634480e-01 3.73475239e+01 -8.13050218e+00 | 8.62634480e-01 3.73475239e+01 -8.13050218e+00 14 -1.30680747e+01 -3.29585309e+01 8.58816171e+00 | -1.30680747e+01 -3.29585309e+01 8.58816171e+00 15 -1.09882254e+01 1.12500378e+01 7.68527738e+00 | -1.09882254e+01 1.12500378e+01 7.68527738e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.376421495845742 2^p V(r_1,...,r_N) = 4.376421495845706 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 9.80223335e+00 -2.18834941e+01 -2.44812864e+01 | 9.80223335e+00 -2.18834941e+01 -2.44812864e+01 1 -8.65565432e+00 2.65848214e+01 -1.93012533e+01 | -8.65565432e+00 2.65848214e+01 -1.93012533e+01 2 -1.10258491e+01 -1.33625661e+01 3.25650218e+01 | -1.10258491e+01 -1.33625661e+01 3.25650218e+01 3 9.87927005e+00 8.66123887e+00 1.12175178e+01 | 9.87927005e+00 8.66123887e+00 1.12175178e+01 4 9.80223335e+00 -2.18834941e+01 -2.44812864e+01 | 9.80223335e+00 -2.18834941e+01 -2.44812864e+01 5 -8.65565432e+00 2.65848214e+01 -1.93012533e+01 | -8.65565432e+00 2.65848214e+01 -1.93012533e+01 6 -1.10258491e+01 -1.33625661e+01 3.25650218e+01 | -1.10258491e+01 -1.33625661e+01 3.25650218e+01 7 9.87927005e+00 8.66123887e+00 1.12175178e+01 | 9.87927005e+00 8.66123887e+00 1.12175178e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-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)) = 13.10164238687815 2^p V(r_1,...,r_N) = 13.101642386878082 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 -1.63160581e+01 3.80466026e+00 1.17690601e+01 | -1.63160581e+01 3.80466026e+00 1.17690601e+01 1 8.98344253e+00 2.07923891e+00 -3.23386770e+00 | 8.98344253e+00 2.07923891e+00 -3.23386770e+00 2 2.71212406e+01 -6.58232905e-01 -6.49445153e+00 | 2.71212406e+01 -6.58232905e-01 -6.49445153e+00 3 -1.97886250e+01 -5.22566626e+00 -2.04074092e+00 | -1.97886250e+01 -5.22566626e+00 -2.04074092e+00 4 -1.63160581e+01 3.80466026e+00 1.17690601e+01 | -1.63160581e+01 3.80466026e+00 1.17690601e+01 5 8.98344253e+00 2.07923891e+00 -3.23386770e+00 | 8.98344253e+00 2.07923891e+00 -3.23386770e+00 6 2.71212406e+01 -6.58232905e-01 -6.49445153e+00 | 2.71212406e+01 -6.58232905e-01 -6.49445153e+00 7 -1.97886250e+01 -5.22566626e+00 -2.04074092e+00 | -1.97886250e+01 -5.22566626e+00 -2.04074092e+00 8 -1.63160581e+01 3.80466026e+00 1.17690601e+01 | -1.63160581e+01 3.80466026e+00 1.17690601e+01 9 8.98344253e+00 2.07923891e+00 -3.23386770e+00 | 8.98344253e+00 2.07923891e+00 -3.23386770e+00 10 2.71212406e+01 -6.58232905e-01 -6.49445153e+00 | 2.71212406e+01 -6.58232905e-01 -6.49445153e+00 11 -1.97886250e+01 -5.22566626e+00 -2.04074092e+00 | -1.97886250e+01 -5.22566626e+00 -2.04074092e+00 12 -1.63160581e+01 3.80466026e+00 1.17690601e+01 | -1.63160581e+01 3.80466026e+00 1.17690601e+01 13 8.98344253e+00 2.07923891e+00 -3.23386770e+00 | 8.98344253e+00 2.07923891e+00 -3.23386770e+00 14 2.71212406e+01 -6.58232905e-01 -6.49445153e+00 | 2.71212406e+01 -6.58232905e-01 -6.49445153e+00 15 -1.97886250e+01 -5.22566626e+00 -2.04074092e+00 | -1.97886250e+01 -5.22566626e+00 -2.04074092e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-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)) = 19.861898242230467 2^p V(r_1,...,r_N) = 19.861898242230442 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 -3.65627792e+01 -7.75088547e-01 -3.07392583e+01 | -3.65627792e+01 -7.75088547e-01 -3.07392583e+01 1 2.89457616e+01 1.98101489e+01 -1.83075910e+01 | 2.89457616e+01 1.98101489e+01 -1.83075910e+01 2 2.03006037e+01 -2.61199905e+01 2.28873010e+01 | 2.03006037e+01 -2.61199905e+01 2.28873010e+01 3 -1.26835861e+01 7.08493017e+00 2.61595483e+01 | -1.26835861e+01 7.08493017e+00 2.61595483e+01 4 -3.65627792e+01 -7.75088547e-01 -3.07392583e+01 | -3.65627792e+01 -7.75088547e-01 -3.07392583e+01 5 2.89457616e+01 1.98101489e+01 -1.83075910e+01 | 2.89457616e+01 1.98101489e+01 -1.83075910e+01 6 2.03006037e+01 -2.61199905e+01 2.28873010e+01 | 2.03006037e+01 -2.61199905e+01 2.28873010e+01 7 -1.26835861e+01 7.08493017e+00 2.61595483e+01 | -1.26835861e+01 7.08493017e+00 2.61595483e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-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)) = 25.799710518293967 2^p V(r_1,...,r_N) = 25.799710518293995 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 -6.15853813e-01 -1.58564375e+01 -1.73797911e+01 | -6.15853813e-01 -1.58564375e+01 -1.73797911e+01 1 2.54773148e+01 2.40837345e+01 -1.04242584e+01 | 2.54773148e+01 2.40837345e+01 -1.04242584e+01 2 1.85927875e+01 -4.41102911e+01 1.33341043e+01 | 1.85927875e+01 -4.41102911e+01 1.33341043e+01 3 -4.34542486e+01 3.58829941e+01 1.44699452e+01 | -4.34542486e+01 3.58829941e+01 1.44699452e+01 4 -6.15853813e-01 -1.58564375e+01 -1.73797911e+01 | -6.15853813e-01 -1.58564375e+01 -1.73797911e+01 5 2.54773148e+01 2.40837345e+01 -1.04242584e+01 | 2.54773148e+01 2.40837345e+01 -1.04242584e+01 6 1.85927875e+01 -4.41102911e+01 1.33341043e+01 | 1.85927875e+01 -4.41102911e+01 1.33341043e+01 7 -4.34542486e+01 3.58829941e+01 1.44699452e+01 | -4.34542486e+01 3.58829941e+01 1.44699452e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 12.079548732049904 2^p V(r_1,...,r_N) = 12.079548732050005 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 -1.22866339e+01 -1.74621895e+00 8.95480065e+00 | -1.22866339e+01 -1.74621895e+00 8.95480065e+00 1 1.15675180e+00 -6.40411573e+00 5.79381012e+00 | 1.15675180e+00 -6.40411573e+00 5.79381012e+00 2 1.14328746e+01 1.59229405e+00 -1.11406008e+01 | 1.14328746e+01 1.59229405e+00 -1.11406008e+01 3 -3.02992500e-01 6.55804063e+00 -3.60800992e+00 | -3.02992500e-01 6.55804063e+00 -3.60800992e+00 4 -1.22866339e+01 -1.74621895e+00 8.95480065e+00 | -1.22866339e+01 -1.74621895e+00 8.95480065e+00 5 1.15675180e+00 -6.40411573e+00 5.79381012e+00 | 1.15675180e+00 -6.40411573e+00 5.79381012e+00 6 1.14328746e+01 1.59229405e+00 -1.11406008e+01 | 1.14328746e+01 1.59229405e+00 -1.11406008e+01 7 -3.02992500e-01 6.55804063e+00 -3.60800992e+00 | -3.02992500e-01 6.55804063e+00 -3.60800992e+00 8 -1.22866339e+01 -1.74621895e+00 8.95480065e+00 | -1.22866339e+01 -1.74621895e+00 8.95480065e+00 9 1.15675180e+00 -6.40411573e+00 5.79381012e+00 | 1.15675180e+00 -6.40411573e+00 5.79381012e+00 10 1.14328746e+01 1.59229405e+00 -1.11406008e+01 | 1.14328746e+01 1.59229405e+00 -1.11406008e+01 11 -3.02992500e-01 6.55804063e+00 -3.60800992e+00 | -3.02992500e-01 6.55804063e+00 -3.60800992e+00 12 -1.22866339e+01 -1.74621895e+00 8.95480065e+00 | -1.22866339e+01 -1.74621895e+00 8.95480065e+00 13 1.15675180e+00 -6.40411573e+00 5.79381012e+00 | 1.15675180e+00 -6.40411573e+00 5.79381012e+00 14 1.14328746e+01 1.59229405e+00 -1.11406008e+01 | 1.14328746e+01 1.59229405e+00 -1.11406008e+01 15 -3.02992500e-01 6.55804063e+00 -3.60800992e+00 | -3.02992500e-01 6.55804063e+00 -3.60800992e+00 16 -1.22866339e+01 -1.74621895e+00 8.95480065e+00 | -1.22866339e+01 -1.74621895e+00 8.95480065e+00 17 1.15675180e+00 -6.40411573e+00 5.79381012e+00 | 1.15675180e+00 -6.40411573e+00 5.79381012e+00 18 1.14328746e+01 1.59229405e+00 -1.11406008e+01 | 1.14328746e+01 1.59229405e+00 -1.11406008e+01 19 -3.02992500e-01 6.55804063e+00 -3.60800992e+00 | -3.02992500e-01 6.55804063e+00 -3.60800992e+00 20 -1.22866339e+01 -1.74621895e+00 8.95480065e+00 | -1.22866339e+01 -1.74621895e+00 8.95480065e+00 21 1.15675180e+00 -6.40411573e+00 5.79381012e+00 | 1.15675180e+00 -6.40411573e+00 5.79381012e+00 22 1.14328746e+01 1.59229405e+00 -1.11406008e+01 | 1.14328746e+01 1.59229405e+00 -1.11406008e+01 23 -3.02992500e-01 6.55804063e+00 -3.60800992e+00 | -3.02992500e-01 6.55804063e+00 -3.60800992e+00 24 -1.22866339e+01 -1.74621895e+00 8.95480065e+00 | -1.22866339e+01 -1.74621895e+00 8.95480065e+00 25 1.15675180e+00 -6.40411573e+00 5.79381012e+00 | 1.15675180e+00 -6.40411573e+00 5.79381012e+00 26 1.14328746e+01 1.59229405e+00 -1.11406008e+01 | 1.14328746e+01 1.59229405e+00 -1.11406008e+01 27 -3.02992500e-01 6.55804063e+00 -3.60800992e+00 | -3.02992500e-01 6.55804063e+00 -3.60800992e+00 28 -1.22866339e+01 -1.74621895e+00 8.95480065e+00 | -1.22866339e+01 -1.74621895e+00 8.95480065e+00 29 1.15675180e+00 -6.40411573e+00 5.79381012e+00 | 1.15675180e+00 -6.40411573e+00 5.79381012e+00 30 1.14328746e+01 1.59229405e+00 -1.11406008e+01 | 1.14328746e+01 1.59229405e+00 -1.11406008e+01 31 -3.02992500e-01 6.55804063e+00 -3.60800992e+00 | -3.02992500e-01 6.55804063e+00 -3.60800992e+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)) = 40.29167006508629 2^p V(r_1,...,r_N) = 40.29167006508639 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 1.45204037e+00 2.36665194e+01 -2.59919141e+01 | 1.45204037e+00 2.36665194e+01 -2.59919141e+01 1 2.23897501e+00 -1.19073637e+01 -1.56030407e+01 | 2.23897501e+00 -1.19073637e+01 -1.56030407e+01 2 -1.80818216e+01 2.03019920e+01 1.64279421e+01 | -1.80818216e+01 2.03019920e+01 1.64279421e+01 3 1.43908062e+01 -3.20611476e+01 2.51670127e+01 | 1.43908062e+01 -3.20611476e+01 2.51670127e+01 4 1.45204037e+00 2.36665194e+01 -2.59919141e+01 | 1.45204037e+00 2.36665194e+01 -2.59919141e+01 5 2.23897501e+00 -1.19073637e+01 -1.56030407e+01 | 2.23897501e+00 -1.19073637e+01 -1.56030407e+01 6 -1.80818216e+01 2.03019920e+01 1.64279421e+01 | -1.80818216e+01 2.03019920e+01 1.64279421e+01 7 1.43908062e+01 -3.20611476e+01 2.51670127e+01 | 1.43908062e+01 -3.20611476e+01 2.51670127e+01 8 1.45204037e+00 2.36665194e+01 -2.59919141e+01 | 1.45204037e+00 2.36665194e+01 -2.59919141e+01 9 2.23897501e+00 -1.19073637e+01 -1.56030407e+01 | 2.23897501e+00 -1.19073637e+01 -1.56030407e+01 10 -1.80818216e+01 2.03019920e+01 1.64279421e+01 | -1.80818216e+01 2.03019920e+01 1.64279421e+01 11 1.43908062e+01 -3.20611476e+01 2.51670127e+01 | 1.43908062e+01 -3.20611476e+01 2.51670127e+01 12 1.45204037e+00 2.36665194e+01 -2.59919141e+01 | 1.45204037e+00 2.36665194e+01 -2.59919141e+01 13 2.23897501e+00 -1.19073637e+01 -1.56030407e+01 | 2.23897501e+00 -1.19073637e+01 -1.56030407e+01 14 -1.80818216e+01 2.03019920e+01 1.64279421e+01 | -1.80818216e+01 2.03019920e+01 1.64279421e+01 15 1.43908062e+01 -3.20611476e+01 2.51670127e+01 | 1.43908062e+01 -3.20611476e+01 2.51670127e+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)) = 77.55774841003279 2^p V(r_1,...,r_N) = 77.55774841003279 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 1.46619868e+01 -3.22266438e+01 -3.56596098e+01 | 1.46619868e+01 -3.22266438e+01 -3.56596098e+01 1 -8.86540733e+00 2.06499883e+01 1.54912499e+01 | -8.86540733e+00 2.06499883e+01 1.54912499e+01 2 -3.24795385e+01 -3.89333167e+01 5.37991340e+00 | -3.24795385e+01 -3.89333167e+01 5.37991340e+00 3 2.66829590e+01 5.05099722e+01 1.47884465e+01 | 2.66829590e+01 5.05099722e+01 1.47884465e+01 4 1.46619868e+01 -3.22266438e+01 -3.56596098e+01 | 1.46619868e+01 -3.22266438e+01 -3.56596098e+01 5 -8.86540733e+00 2.06499883e+01 1.54912499e+01 | -8.86540733e+00 2.06499883e+01 1.54912499e+01 6 -3.24795385e+01 -3.89333167e+01 5.37991340e+00 | -3.24795385e+01 -3.89333167e+01 5.37991340e+00 7 2.66829590e+01 5.05099722e+01 1.47884465e+01 | 2.66829590e+01 5.05099722e+01 1.47884465e+01 8 1.46619868e+01 -3.22266438e+01 -3.56596098e+01 | 1.46619868e+01 -3.22266438e+01 -3.56596098e+01 9 -8.86540733e+00 2.06499883e+01 1.54912499e+01 | -8.86540733e+00 2.06499883e+01 1.54912499e+01 10 -3.24795385e+01 -3.89333167e+01 5.37991340e+00 | -3.24795385e+01 -3.89333167e+01 5.37991340e+00 11 2.66829590e+01 5.05099722e+01 1.47884465e+01 | 2.66829590e+01 5.05099722e+01 1.47884465e+01 12 1.46619868e+01 -3.22266438e+01 -3.56596098e+01 | 1.46619868e+01 -3.22266438e+01 -3.56596098e+01 13 -8.86540733e+00 2.06499883e+01 1.54912499e+01 | -8.86540733e+00 2.06499883e+01 1.54912499e+01 14 -3.24795385e+01 -3.89333167e+01 5.37991340e+00 | -3.24795385e+01 -3.89333167e+01 5.37991340e+00 15 2.66829590e+01 5.05099722e+01 1.47884465e+01 | 2.66829590e+01 5.05099722e+01 1.47884465e+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)) = -11.907041937812888 2^p V(r_1,...,r_N) = -11.907041937812894 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 3.70578964e+00 -6.92630572e+00 -8.75601208e+00 | 3.70578964e+00 -6.92630572e+00 -8.75601208e+00 1 1.59066027e+00 3.55934366e+00 -7.98599558e+00 | 1.59066027e+00 3.55934366e+00 -7.98599558e+00 2 -3.61511438e+00 -2.65321201e+00 6.40405717e+00 | -3.61511438e+00 -2.65321201e+00 6.40405717e+00 3 -1.68133553e+00 6.02017407e+00 1.03379505e+01 | -1.68133553e+00 6.02017407e+00 1.03379505e+01 4 3.70578964e+00 -6.92630572e+00 -8.75601208e+00 | 3.70578964e+00 -6.92630572e+00 -8.75601208e+00 5 1.59066027e+00 3.55934366e+00 -7.98599558e+00 | 1.59066027e+00 3.55934366e+00 -7.98599558e+00 6 -3.61511438e+00 -2.65321201e+00 6.40405717e+00 | -3.61511438e+00 -2.65321201e+00 6.40405717e+00 7 -1.68133553e+00 6.02017407e+00 1.03379505e+01 | -1.68133553e+00 6.02017407e+00 1.03379505e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 30.5623007445702 2^p V(r_1,...,r_N) = 30.562300744570166 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 -2.23828033e+01 -3.00066684e+00 -1.45234698e+01 | -2.23828033e+01 -3.00066684e+00 -1.45234698e+01 1 1.56871219e+01 -1.24397663e+01 -6.15771007e+00 | 1.56871219e+01 -1.24397663e+01 -6.15771007e+00 2 2.18549482e+01 8.84193089e+00 1.75432294e+01 | 2.18549482e+01 8.84193089e+00 1.75432294e+01 3 -1.51592669e+01 6.59850229e+00 3.13795050e+00 | -1.51592669e+01 6.59850229e+00 3.13795050e+00 4 -2.23828033e+01 -3.00066684e+00 -1.45234698e+01 | -2.23828033e+01 -3.00066684e+00 -1.45234698e+01 5 1.56871219e+01 -1.24397663e+01 -6.15771007e+00 | 1.56871219e+01 -1.24397663e+01 -6.15771007e+00 6 2.18549482e+01 8.84193089e+00 1.75432294e+01 | 2.18549482e+01 8.84193089e+00 1.75432294e+01 7 -1.51592669e+01 6.59850229e+00 3.13795050e+00 | -1.51592669e+01 6.59850229e+00 3.13795050e+00 8 -2.23828033e+01 -3.00066684e+00 -1.45234698e+01 | -2.23828033e+01 -3.00066684e+00 -1.45234698e+01 9 1.56871219e+01 -1.24397663e+01 -6.15771007e+00 | 1.56871219e+01 -1.24397663e+01 -6.15771007e+00 10 2.18549482e+01 8.84193089e+00 1.75432294e+01 | 2.18549482e+01 8.84193089e+00 1.75432294e+01 11 -1.51592669e+01 6.59850229e+00 3.13795050e+00 | -1.51592669e+01 6.59850229e+00 3.13795050e+00 12 -2.23828033e+01 -3.00066684e+00 -1.45234698e+01 | -2.23828033e+01 -3.00066684e+00 -1.45234698e+01 13 1.56871219e+01 -1.24397663e+01 -6.15771007e+00 | 1.56871219e+01 -1.24397663e+01 -6.15771007e+00 14 2.18549482e+01 8.84193089e+00 1.75432294e+01 | 2.18549482e+01 8.84193089e+00 1.75432294e+01 15 -1.51592669e+01 6.59850229e+00 3.13795050e+00 | -1.51592669e+01 6.59850229e+00 3.13795050e+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)) = -1.0076926545354938 2^p V(r_1,...,r_N) = -1.007692654535492 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 -8.71375586e+00 -1.26665484e+01 -1.63479584e+01 | -8.71375586e+00 -1.26665484e+01 -1.63479584e+01 1 1.53597214e+01 5.10318769e+00 -5.93154044e+00 | 1.53597214e+01 5.10318769e+00 -5.93154044e+00 2 8.50953357e+00 1.18603050e+00 9.16171020e+00 | 8.50953357e+00 1.18603050e+00 9.16171020e+00 3 -1.51554991e+01 6.37733018e+00 1.31177887e+01 | -1.51554991e+01 6.37733018e+00 1.31177887e+01 4 -8.71375586e+00 -1.26665484e+01 -1.63479584e+01 | -8.71375586e+00 -1.26665484e+01 -1.63479584e+01 5 1.53597214e+01 5.10318769e+00 -5.93154044e+00 | 1.53597214e+01 5.10318769e+00 -5.93154044e+00 6 8.50953357e+00 1.18603050e+00 9.16171020e+00 | 8.50953357e+00 1.18603050e+00 9.16171020e+00 7 -1.51554991e+01 6.37733018e+00 1.31177887e+01 | -1.51554991e+01 6.37733018e+00 1.31177887e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.9722091601360262 2^p V(r_1,...,r_N) = 0.9722091601360252 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 -1.00619803e+01 -1.53080497e+01 -6.33938697e+00 | -1.00619803e+01 -1.53080497e+01 -6.33938697e+00 1 6.24838986e+00 8.90213182e+00 -2.01640933e+00 | 6.24838986e+00 8.90213182e+00 -2.01640933e+00 2 1.99602435e+01 -1.03365511e+01 5.78313606e+00 | 1.99602435e+01 -1.03365511e+01 5.78313606e+00 3 -1.61466530e+01 1.67424690e+01 2.57266024e+00 | -1.61466530e+01 1.67424690e+01 2.57266024e+00 4 -1.00619803e+01 -1.53080497e+01 -6.33938697e+00 | -1.00619803e+01 -1.53080497e+01 -6.33938697e+00 5 6.24838986e+00 8.90213182e+00 -2.01640933e+00 | 6.24838986e+00 8.90213182e+00 -2.01640933e+00 6 1.99602435e+01 -1.03365511e+01 5.78313606e+00 | 1.99602435e+01 -1.03365511e+01 5.78313606e+00 7 -1.61466530e+01 1.67424690e+01 2.57266024e+00 | -1.61466530e+01 1.67424690e+01 2.57266024e+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)) = 246.81445492729915 2^p V(r_1,...,r_N) = 246.81445492729924 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 1.11588927e+01 -7.53841322e+00 3.51427004e+00 | 1.11588927e+01 -7.53841322e+00 3.51427004e+00 1 -2.30534598e+00 5.56350513e+00 4.01552629e+00 | -2.30534598e+00 5.56350513e+00 4.01552629e+00 2 -1.27234115e+01 -7.96231744e+00 -2.62293223e+00 | -1.27234115e+01 -7.96231744e+00 -2.62293223e+00 3 3.86986479e+00 9.93722553e+00 -4.90686409e+00 | 3.86986479e+00 9.93722553e+00 -4.90686409e+00 4 1.11588927e+01 -7.53841322e+00 3.51427004e+00 | 1.11588927e+01 -7.53841322e+00 3.51427004e+00 5 -2.30534598e+00 5.56350513e+00 4.01552629e+00 | -2.30534598e+00 5.56350513e+00 4.01552629e+00 6 -1.27234115e+01 -7.96231744e+00 -2.62293223e+00 | -1.27234115e+01 -7.96231744e+00 -2.62293223e+00 7 3.86986479e+00 9.93722553e+00 -4.90686409e+00 | 3.86986479e+00 9.93722553e+00 -4.90686409e+00 8 1.11588927e+01 -7.53841322e+00 3.51427004e+00 | 1.11588927e+01 -7.53841322e+00 3.51427004e+00 9 -2.30534598e+00 5.56350513e+00 4.01552629e+00 | -2.30534598e+00 5.56350513e+00 4.01552629e+00 10 -1.27234115e+01 -7.96231744e+00 -2.62293223e+00 | -1.27234115e+01 -7.96231744e+00 -2.62293223e+00 11 3.86986479e+00 9.93722553e+00 -4.90686409e+00 | 3.86986479e+00 9.93722553e+00 -4.90686409e+00 12 1.11588927e+01 -7.53841322e+00 3.51427004e+00 | 1.11588927e+01 -7.53841322e+00 3.51427004e+00 13 -2.30534598e+00 5.56350513e+00 4.01552629e+00 | -2.30534598e+00 5.56350513e+00 4.01552629e+00 14 -1.27234115e+01 -7.96231744e+00 -2.62293223e+00 | -1.27234115e+01 -7.96231744e+00 -2.62293223e+00 15 3.86986479e+00 9.93722553e+00 -4.90686409e+00 | 3.86986479e+00 9.93722553e+00 -4.90686409e+00 16 1.11588927e+01 -7.53841322e+00 3.51427004e+00 | 1.11588927e+01 -7.53841322e+00 3.51427004e+00 17 -2.30534598e+00 5.56350513e+00 4.01552629e+00 | -2.30534598e+00 5.56350513e+00 4.01552629e+00 18 -1.27234115e+01 -7.96231744e+00 -2.62293223e+00 | -1.27234115e+01 -7.96231744e+00 -2.62293223e+00 19 3.86986479e+00 9.93722553e+00 -4.90686409e+00 | 3.86986479e+00 9.93722553e+00 -4.90686409e+00 20 1.11588927e+01 -7.53841322e+00 3.51427004e+00 | 1.11588927e+01 -7.53841322e+00 3.51427004e+00 21 -2.30534598e+00 5.56350513e+00 4.01552629e+00 | -2.30534598e+00 5.56350513e+00 4.01552629e+00 22 -1.27234115e+01 -7.96231744e+00 -2.62293223e+00 | -1.27234115e+01 -7.96231744e+00 -2.62293223e+00 23 3.86986479e+00 9.93722553e+00 -4.90686409e+00 | 3.86986479e+00 9.93722553e+00 -4.90686409e+00 24 1.11588927e+01 -7.53841322e+00 3.51427004e+00 | 1.11588927e+01 -7.53841322e+00 3.51427004e+00 25 -2.30534598e+00 5.56350513e+00 4.01552629e+00 | -2.30534598e+00 5.56350513e+00 4.01552629e+00 26 -1.27234115e+01 -7.96231744e+00 -2.62293223e+00 | -1.27234115e+01 -7.96231744e+00 -2.62293223e+00 27 3.86986479e+00 9.93722553e+00 -4.90686409e+00 | 3.86986479e+00 9.93722553e+00 -4.90686409e+00 28 1.11588927e+01 -7.53841322e+00 3.51427004e+00 | 1.11588927e+01 -7.53841322e+00 3.51427004e+00 29 -2.30534598e+00 5.56350513e+00 4.01552629e+00 | -2.30534598e+00 5.56350513e+00 4.01552629e+00 30 -1.27234115e+01 -7.96231744e+00 -2.62293223e+00 | -1.27234115e+01 -7.96231744e+00 -2.62293223e+00 31 3.86986479e+00 9.93722553e+00 -4.90686409e+00 | 3.86986479e+00 9.93722553e+00 -4.90686409e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 90.01106413628253 2^p V(r_1,...,r_N) = 90.01106413628258 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 9.96514245e+00 7.41998651e+00 -2.09223360e+01 | 9.96514245e+00 7.41998651e+00 -2.09223360e+01 1 -1.00518070e+01 5.31785058e-01 -2.05419646e+01 | -1.00518070e+01 5.31785058e-01 -2.05419646e+01 2 -3.88286546e+00 -3.13190169e+00 1.80048129e+01 | -3.88286546e+00 -3.13190169e+00 1.80048129e+01 3 3.96952996e+00 -4.81986988e+00 2.34594877e+01 | 3.96952996e+00 -4.81986988e+00 2.34594877e+01 4 9.96514245e+00 7.41998651e+00 -2.09223360e+01 | 9.96514245e+00 7.41998651e+00 -2.09223360e+01 5 -1.00518070e+01 5.31785058e-01 -2.05419646e+01 | -1.00518070e+01 5.31785058e-01 -2.05419646e+01 6 -3.88286546e+00 -3.13190169e+00 1.80048129e+01 | -3.88286546e+00 -3.13190169e+00 1.80048129e+01 7 3.96952996e+00 -4.81986988e+00 2.34594877e+01 | 3.96952996e+00 -4.81986988e+00 2.34594877e+01 8 9.96514245e+00 7.41998651e+00 -2.09223360e+01 | 9.96514245e+00 7.41998651e+00 -2.09223360e+01 9 -1.00518070e+01 5.31785058e-01 -2.05419646e+01 | -1.00518070e+01 5.31785058e-01 -2.05419646e+01 10 -3.88286546e+00 -3.13190169e+00 1.80048129e+01 | -3.88286546e+00 -3.13190169e+00 1.80048129e+01 11 3.96952996e+00 -4.81986988e+00 2.34594877e+01 | 3.96952996e+00 -4.81986988e+00 2.34594877e+01 12 9.96514245e+00 7.41998651e+00 -2.09223360e+01 | 9.96514245e+00 7.41998651e+00 -2.09223360e+01 13 -1.00518070e+01 5.31785058e-01 -2.05419646e+01 | -1.00518070e+01 5.31785058e-01 -2.05419646e+01 14 -3.88286546e+00 -3.13190169e+00 1.80048129e+01 | -3.88286546e+00 -3.13190169e+00 1.80048129e+01 15 3.96952996e+00 -4.81986988e+00 2.34594877e+01 | 3.96952996e+00 -4.81986988e+00 2.34594877e+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)) = 59.121216739500746 2^p V(r_1,...,r_N) = 59.121216739500746 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 1.76976516e+00 -1.63184202e+01 -3.25199113e+00 | 1.76976516e+00 -1.63184202e+01 -3.25199113e+00 1 1.03900835e+01 1.57091311e+01 -7.71375962e+00 | 1.03900835e+01 1.57091311e+01 -7.71375962e+00 2 -4.87115074e+00 -1.50619637e+01 2.81286968e+00 | -4.87115074e+00 -1.50619637e+01 2.81286968e+00 3 -7.28869790e+00 1.56712529e+01 8.15288108e+00 | -7.28869790e+00 1.56712529e+01 8.15288108e+00 4 1.76976516e+00 -1.63184202e+01 -3.25199113e+00 | 1.76976516e+00 -1.63184202e+01 -3.25199113e+00 5 1.03900835e+01 1.57091311e+01 -7.71375962e+00 | 1.03900835e+01 1.57091311e+01 -7.71375962e+00 6 -4.87115074e+00 -1.50619637e+01 2.81286968e+00 | -4.87115074e+00 -1.50619637e+01 2.81286968e+00 7 -7.28869790e+00 1.56712529e+01 8.15288108e+00 | -7.28869790e+00 1.56712529e+01 8.15288108e+00 8 1.76976516e+00 -1.63184202e+01 -3.25199113e+00 | 1.76976516e+00 -1.63184202e+01 -3.25199113e+00 9 1.03900835e+01 1.57091311e+01 -7.71375962e+00 | 1.03900835e+01 1.57091311e+01 -7.71375962e+00 10 -4.87115074e+00 -1.50619637e+01 2.81286968e+00 | -4.87115074e+00 -1.50619637e+01 2.81286968e+00 11 -7.28869790e+00 1.56712529e+01 8.15288108e+00 | -7.28869790e+00 1.56712529e+01 8.15288108e+00 12 1.76976516e+00 -1.63184202e+01 -3.25199113e+00 | 1.76976516e+00 -1.63184202e+01 -3.25199113e+00 13 1.03900835e+01 1.57091311e+01 -7.71375962e+00 | 1.03900835e+01 1.57091311e+01 -7.71375962e+00 14 -4.87115074e+00 -1.50619637e+01 2.81286968e+00 | -4.87115074e+00 -1.50619637e+01 2.81286968e+00 15 -7.28869790e+00 1.56712529e+01 8.15288108e+00 | -7.28869790e+00 1.56712529e+01 8.15288108e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 5.749030288625269 2^p V(r_1,...,r_N) = 5.749030288625266 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 -1.60428787e+00 -1.17235746e+01 -9.03632796e+00 | -1.60428787e+00 -1.17235746e+01 -9.03632796e+00 1 4.78430841e+00 9.84094357e+00 -1.12746559e+01 | 4.78430841e+00 9.84094357e+00 -1.12746559e+01 2 -1.10416944e+00 -1.15469162e+01 9.85900001e+00 | -1.10416944e+00 -1.15469162e+01 9.85900001e+00 3 -2.07585110e+00 1.34295473e+01 1.04519839e+01 | -2.07585110e+00 1.34295473e+01 1.04519839e+01 4 -1.60428787e+00 -1.17235746e+01 -9.03632796e+00 | -1.60428787e+00 -1.17235746e+01 -9.03632796e+00 5 4.78430841e+00 9.84094357e+00 -1.12746559e+01 | 4.78430841e+00 9.84094357e+00 -1.12746559e+01 6 -1.10416944e+00 -1.15469162e+01 9.85900001e+00 | -1.10416944e+00 -1.15469162e+01 9.85900001e+00 7 -2.07585110e+00 1.34295473e+01 1.04519839e+01 | -2.07585110e+00 1.34295473e+01 1.04519839e+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)) = 97.19375643971621 2^p V(r_1,...,r_N) = 97.19375643971622 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 -2.66666159e+01 9.55531152e+00 -9.40822257e+00 | -2.66666159e+01 9.55531152e+00 -9.40822257e+00 1 1.99097848e+01 -1.22141357e+01 -1.14402429e+01 | 1.99097848e+01 -1.22141357e+01 -1.14402429e+01 2 2.56853250e+01 9.99200674e+00 1.81610002e+01 | 2.56853250e+01 9.99200674e+00 1.81610002e+01 3 -1.89284940e+01 -7.33318252e+00 2.68746527e+00 | -1.89284940e+01 -7.33318252e+00 2.68746527e+00 4 -2.66666159e+01 9.55531152e+00 -9.40822257e+00 | -2.66666159e+01 9.55531152e+00 -9.40822257e+00 5 1.99097848e+01 -1.22141357e+01 -1.14402429e+01 | 1.99097848e+01 -1.22141357e+01 -1.14402429e+01 6 2.56853250e+01 9.99200674e+00 1.81610002e+01 | 2.56853250e+01 9.99200674e+00 1.81610002e+01 7 -1.89284940e+01 -7.33318252e+00 2.68746527e+00 | -1.89284940e+01 -7.33318252e+00 2.68746527e+00 8 -2.66666159e+01 9.55531152e+00 -9.40822257e+00 | -2.66666159e+01 9.55531152e+00 -9.40822257e+00 9 1.99097848e+01 -1.22141357e+01 -1.14402429e+01 | 1.99097848e+01 -1.22141357e+01 -1.14402429e+01 10 2.56853250e+01 9.99200674e+00 1.81610002e+01 | 2.56853250e+01 9.99200674e+00 1.81610002e+01 11 -1.89284940e+01 -7.33318252e+00 2.68746527e+00 | -1.89284940e+01 -7.33318252e+00 2.68746527e+00 12 -2.66666159e+01 9.55531152e+00 -9.40822257e+00 | -2.66666159e+01 9.55531152e+00 -9.40822257e+00 13 1.99097848e+01 -1.22141357e+01 -1.14402429e+01 | 1.99097848e+01 -1.22141357e+01 -1.14402429e+01 14 2.56853250e+01 9.99200674e+00 1.81610002e+01 | 2.56853250e+01 9.99200674e+00 1.81610002e+01 15 -1.89284940e+01 -7.33318252e+00 2.68746527e+00 | -1.89284940e+01 -7.33318252e+00 2.68746527e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 70.92007438567767 2^p V(r_1,...,r_N) = 70.92007438567765 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 -2.65994638e+01 -7.14522810e+00 -3.08355515e+01 | -2.65994638e+01 -7.14522810e+00 -3.08355515e+01 1 2.36436230e+01 -1.67106575e+01 -3.30785519e+01 | 2.36436230e+01 -1.67106575e+01 -3.30785519e+01 2 2.48982712e+01 1.36381322e+01 3.44461680e+01 | 2.48982712e+01 1.36381322e+01 3.44461680e+01 3 -2.19424304e+01 1.02177534e+01 2.94679354e+01 | -2.19424304e+01 1.02177534e+01 2.94679354e+01 4 -2.65994638e+01 -7.14522810e+00 -3.08355515e+01 | -2.65994638e+01 -7.14522810e+00 -3.08355515e+01 5 2.36436230e+01 -1.67106575e+01 -3.30785519e+01 | 2.36436230e+01 -1.67106575e+01 -3.30785519e+01 6 2.48982712e+01 1.36381322e+01 3.44461680e+01 | 2.48982712e+01 1.36381322e+01 3.44461680e+01 7 -2.19424304e+01 1.02177534e+01 2.94679354e+01 | -2.19424304e+01 1.02177534e+01 2.94679354e+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)) = 4.027468054165977 2^p V(r_1,...,r_N) = 4.027468054165992 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 -9.18446302e+00 -1.19304777e+01 -5.30656578e+00 | -9.18446302e+00 -1.19304777e+01 -5.30656578e+00 1 1.10442505e+01 1.56536633e+01 -4.39592450e+00 | 1.10442505e+01 1.56536633e+01 -4.39592450e+00 2 8.00711485e+00 -1.47315272e+01 2.25271770e+00 | 8.00711485e+00 -1.47315272e+01 2.25271770e+00 3 -9.86690235e+00 1.10083416e+01 7.44977258e+00 | -9.86690235e+00 1.10083416e+01 7.44977258e+00 4 -9.18446302e+00 -1.19304777e+01 -5.30656578e+00 | -9.18446302e+00 -1.19304777e+01 -5.30656578e+00 5 1.10442505e+01 1.56536633e+01 -4.39592450e+00 | 1.10442505e+01 1.56536633e+01 -4.39592450e+00 6 8.00711485e+00 -1.47315272e+01 2.25271770e+00 | 8.00711485e+00 -1.47315272e+01 2.25271770e+00 7 -9.86690235e+00 1.10083416e+01 7.44977258e+00 | -9.86690235e+00 1.10083416e+01 7.44977258e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe Ti, PBC = TTT (Configuration in file "config-CFeTi-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)) = 2.8419880011376675 2^p V(r_1,...,r_N) = 2.8419880011378353 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 1.81448957e+01 1.17387084e+01 1.23440055e+01 | 1.81448957e+01 1.17387084e+01 1.23440055e+01 1 -1.76393844e+01 -2.98875674e+01 2.76031199e+01 | -1.76393844e+01 -2.98875674e+01 2.76031199e+01 2 -1.73816542e+01 2.80042509e+01 -3.12346725e+01 | -1.73816542e+01 2.80042509e+01 -3.12346725e+01 3 1.68761429e+01 -9.85539193e+00 -8.71245288e+00 | 1.68761429e+01 -9.85539193e+00 -8.71245288e+00 4 1.81448957e+01 1.17387084e+01 1.23440055e+01 | 1.81448957e+01 1.17387084e+01 1.23440055e+01 5 -1.76393844e+01 -2.98875674e+01 2.76031199e+01 | -1.76393844e+01 -2.98875674e+01 2.76031199e+01 6 -1.73816542e+01 2.80042509e+01 -3.12346725e+01 | -1.73816542e+01 2.80042509e+01 -3.12346725e+01 7 1.68761429e+01 -9.85539193e+00 -8.71245288e+00 | 1.68761429e+01 -9.85539193e+00 -8.71245288e+00 8 1.81448957e+01 1.17387084e+01 1.23440055e+01 | 1.81448957e+01 1.17387084e+01 1.23440055e+01 9 -1.76393844e+01 -2.98875674e+01 2.76031199e+01 | -1.76393844e+01 -2.98875674e+01 2.76031199e+01 10 -1.73816542e+01 2.80042509e+01 -3.12346725e+01 | -1.73816542e+01 2.80042509e+01 -3.12346725e+01 11 1.68761429e+01 -9.85539193e+00 -8.71245288e+00 | 1.68761429e+01 -9.85539193e+00 -8.71245288e+00 12 1.81448957e+01 1.17387084e+01 1.23440055e+01 | 1.81448957e+01 1.17387084e+01 1.23440055e+01 13 -1.76393844e+01 -2.98875674e+01 2.76031199e+01 | -1.76393844e+01 -2.98875674e+01 2.76031199e+01 14 -1.73816542e+01 2.80042509e+01 -3.12346725e+01 | -1.73816542e+01 2.80042509e+01 -3.12346725e+01 15 1.68761429e+01 -9.85539193e+00 -8.71245288e+00 | 1.68761429e+01 -9.85539193e+00 -8.71245288e+00 16 1.81448957e+01 1.17387084e+01 1.23440055e+01 | 1.81448957e+01 1.17387084e+01 1.23440055e+01 17 -1.76393844e+01 -2.98875674e+01 2.76031199e+01 | -1.76393844e+01 -2.98875674e+01 2.76031199e+01 18 -1.73816542e+01 2.80042509e+01 -3.12346725e+01 | -1.73816542e+01 2.80042509e+01 -3.12346725e+01 19 1.68761429e+01 -9.85539193e+00 -8.71245288e+00 | 1.68761429e+01 -9.85539193e+00 -8.71245288e+00 20 1.81448957e+01 1.17387084e+01 1.23440055e+01 | 1.81448957e+01 1.17387084e+01 1.23440055e+01 21 -1.76393844e+01 -2.98875674e+01 2.76031199e+01 | -1.76393844e+01 -2.98875674e+01 2.76031199e+01 22 -1.73816542e+01 2.80042509e+01 -3.12346725e+01 | -1.73816542e+01 2.80042509e+01 -3.12346725e+01 23 1.68761429e+01 -9.85539193e+00 -8.71245288e+00 | 1.68761429e+01 -9.85539193e+00 -8.71245288e+00 24 1.81448957e+01 1.17387084e+01 1.23440055e+01 | 1.81448957e+01 1.17387084e+01 1.23440055e+01 25 -1.76393844e+01 -2.98875674e+01 2.76031199e+01 | -1.76393844e+01 -2.98875674e+01 2.76031199e+01 26 -1.73816542e+01 2.80042509e+01 -3.12346725e+01 | -1.73816542e+01 2.80042509e+01 -3.12346725e+01 27 1.68761429e+01 -9.85539193e+00 -8.71245288e+00 | 1.68761429e+01 -9.85539193e+00 -8.71245288e+00 28 1.81448957e+01 1.17387084e+01 1.23440055e+01 | 1.81448957e+01 1.17387084e+01 1.23440055e+01 29 -1.76393844e+01 -2.98875674e+01 2.76031199e+01 | -1.76393844e+01 -2.98875674e+01 2.76031199e+01 30 -1.73816542e+01 2.80042509e+01 -3.12346725e+01 | -1.73816542e+01 2.80042509e+01 -3.12346725e+01 31 1.68761429e+01 -9.85539193e+00 -8.71245288e+00 | 1.68761429e+01 -9.85539193e+00 -8.71245288e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe Ti, PBC = TTF (Configuration in file "config-CFeTi-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -27.74415976553589 2^p V(r_1,...,r_N) = -27.744159765535866 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 -1.83916940e+00 1.04372913e+01 1.04569434e-01 | -1.83916940e+00 1.04372913e+01 1.04569434e-01 1 4.26957374e+00 -1.22429405e+01 -1.24868924e+01 | 4.26957374e+00 -1.22429405e+01 -1.24868924e+01 2 3.03458628e+00 8.10165919e+00 6.86067009e+00 | 3.03458628e+00 8.10165919e+00 6.86067009e+00 3 -5.46499062e+00 -6.29601005e+00 5.52165288e+00 | -5.46499062e+00 -6.29601005e+00 5.52165288e+00 4 -1.83916940e+00 1.04372913e+01 1.04569434e-01 | -1.83916940e+00 1.04372913e+01 1.04569434e-01 5 4.26957374e+00 -1.22429405e+01 -1.24868924e+01 | 4.26957374e+00 -1.22429405e+01 -1.24868924e+01 6 3.03458628e+00 8.10165919e+00 6.86067009e+00 | 3.03458628e+00 8.10165919e+00 6.86067009e+00 7 -5.46499062e+00 -6.29601005e+00 5.52165288e+00 | -5.46499062e+00 -6.29601005e+00 5.52165288e+00 8 -1.83916940e+00 1.04372913e+01 1.04569434e-01 | -1.83916940e+00 1.04372913e+01 1.04569434e-01 9 4.26957374e+00 -1.22429405e+01 -1.24868924e+01 | 4.26957374e+00 -1.22429405e+01 -1.24868924e+01 10 3.03458628e+00 8.10165919e+00 6.86067009e+00 | 3.03458628e+00 8.10165919e+00 6.86067009e+00 11 -5.46499062e+00 -6.29601005e+00 5.52165288e+00 | -5.46499062e+00 -6.29601005e+00 5.52165288e+00 12 -1.83916940e+00 1.04372913e+01 1.04569434e-01 | -1.83916940e+00 1.04372913e+01 1.04569434e-01 13 4.26957374e+00 -1.22429405e+01 -1.24868924e+01 | 4.26957374e+00 -1.22429405e+01 -1.24868924e+01 14 3.03458628e+00 8.10165919e+00 6.86067009e+00 | 3.03458628e+00 8.10165919e+00 6.86067009e+00 15 -5.46499062e+00 -6.29601005e+00 5.52165288e+00 | -5.46499062e+00 -6.29601005e+00 5.52165288e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe Ti, PBC = TFT (Configuration in file "config-CFeTi-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)) = 8.191128399582858 2^p V(r_1,...,r_N) = 8.19112839958288 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 -6.79606874e+00 -1.43523145e+01 1.27429012e+01 | -6.79606874e+00 -1.43523145e+01 1.27429012e+01 1 1.77933085e+01 1.72350482e+01 2.84058388e+01 | 1.77933085e+01 1.72350482e+01 2.84058388e+01 2 6.36822815e+00 -1.37938607e+01 -1.31486203e+01 | 6.36822815e+00 -1.37938607e+01 -1.31486203e+01 3 -1.73654679e+01 1.09111270e+01 -2.80001197e+01 | -1.73654679e+01 1.09111270e+01 -2.80001197e+01 4 -6.79606874e+00 -1.43523145e+01 1.27429012e+01 | -6.79606874e+00 -1.43523145e+01 1.27429012e+01 5 1.77933085e+01 1.72350482e+01 2.84058388e+01 | 1.77933085e+01 1.72350482e+01 2.84058388e+01 6 6.36822815e+00 -1.37938607e+01 -1.31486203e+01 | 6.36822815e+00 -1.37938607e+01 -1.31486203e+01 7 -1.73654679e+01 1.09111270e+01 -2.80001197e+01 | -1.73654679e+01 1.09111270e+01 -2.80001197e+01 8 -6.79606874e+00 -1.43523145e+01 1.27429012e+01 | -6.79606874e+00 -1.43523145e+01 1.27429012e+01 9 1.77933085e+01 1.72350482e+01 2.84058388e+01 | 1.77933085e+01 1.72350482e+01 2.84058388e+01 10 6.36822815e+00 -1.37938607e+01 -1.31486203e+01 | 6.36822815e+00 -1.37938607e+01 -1.31486203e+01 11 -1.73654679e+01 1.09111270e+01 -2.80001197e+01 | -1.73654679e+01 1.09111270e+01 -2.80001197e+01 12 -6.79606874e+00 -1.43523145e+01 1.27429012e+01 | -6.79606874e+00 -1.43523145e+01 1.27429012e+01 13 1.77933085e+01 1.72350482e+01 2.84058388e+01 | 1.77933085e+01 1.72350482e+01 2.84058388e+01 14 6.36822815e+00 -1.37938607e+01 -1.31486203e+01 | 6.36822815e+00 -1.37938607e+01 -1.31486203e+01 15 -1.73654679e+01 1.09111270e+01 -2.80001197e+01 | -1.73654679e+01 1.09111270e+01 -2.80001197e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe Ti, PBC = TFF (Configuration in file "config-CFeTi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -18.232581675693005 2^p V(r_1,...,r_N) = -18.232581675693 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 -1.53085157e+00 -1.23484288e+01 -5.32815307e+00 | -1.53085157e+00 -1.23484288e+01 -5.32815307e+00 1 4.37469398e+00 1.15315304e+01 -6.08364474e+00 | 4.37469398e+00 1.15315304e+01 -6.08364474e+00 2 4.62138098e+00 -8.03736112e+00 6.29439885e+00 | 4.62138098e+00 -8.03736112e+00 6.29439885e+00 3 -7.46522340e+00 8.85425952e+00 5.11739895e+00 | -7.46522340e+00 8.85425952e+00 5.11739895e+00 4 -1.53085157e+00 -1.23484288e+01 -5.32815307e+00 | -1.53085157e+00 -1.23484288e+01 -5.32815307e+00 5 4.37469398e+00 1.15315304e+01 -6.08364474e+00 | 4.37469398e+00 1.15315304e+01 -6.08364474e+00 6 4.62138098e+00 -8.03736112e+00 6.29439885e+00 | 4.62138098e+00 -8.03736112e+00 6.29439885e+00 7 -7.46522340e+00 8.85425952e+00 5.11739895e+00 | -7.46522340e+00 8.85425952e+00 5.11739895e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe Ti, PBC = FTT (Configuration in file "config-CFeTi-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)) = -13.054526695339618 2^p V(r_1,...,r_N) = -13.054526695339543 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 -3.01173316e+00 1.20222312e+01 -1.08934330e+01 | -3.01173316e+00 1.20222312e+01 -1.08934330e+01 1 8.84560456e+00 5.73580764e+00 3.43619475e+00 | 8.84560456e+00 5.73580764e+00 3.43619475e+00 2 8.00043373e+00 -5.60327103e+00 -6.79523662e+00 | 8.00043373e+00 -5.60327103e+00 -6.79523662e+00 3 -1.38343051e+01 -1.21547678e+01 1.42524749e+01 | -1.38343051e+01 -1.21547678e+01 1.42524749e+01 4 -3.01173316e+00 1.20222312e+01 -1.08934330e+01 | -3.01173316e+00 1.20222312e+01 -1.08934330e+01 5 8.84560456e+00 5.73580764e+00 3.43619475e+00 | 8.84560456e+00 5.73580764e+00 3.43619475e+00 6 8.00043373e+00 -5.60327103e+00 -6.79523662e+00 | 8.00043373e+00 -5.60327103e+00 -6.79523662e+00 7 -1.38343051e+01 -1.21547678e+01 1.42524749e+01 | -1.38343051e+01 -1.21547678e+01 1.42524749e+01 8 -3.01173316e+00 1.20222312e+01 -1.08934330e+01 | -3.01173316e+00 1.20222312e+01 -1.08934330e+01 9 8.84560456e+00 5.73580764e+00 3.43619475e+00 | 8.84560456e+00 5.73580764e+00 3.43619475e+00 10 8.00043373e+00 -5.60327103e+00 -6.79523662e+00 | 8.00043373e+00 -5.60327103e+00 -6.79523662e+00 11 -1.38343051e+01 -1.21547678e+01 1.42524749e+01 | -1.38343051e+01 -1.21547678e+01 1.42524749e+01 12 -3.01173316e+00 1.20222312e+01 -1.08934330e+01 | -3.01173316e+00 1.20222312e+01 -1.08934330e+01 13 8.84560456e+00 5.73580764e+00 3.43619475e+00 | 8.84560456e+00 5.73580764e+00 3.43619475e+00 14 8.00043373e+00 -5.60327103e+00 -6.79523662e+00 | 8.00043373e+00 -5.60327103e+00 -6.79523662e+00 15 -1.38343051e+01 -1.21547678e+01 1.42524749e+01 | -1.38343051e+01 -1.21547678e+01 1.42524749e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe Ti, PBC = FTF (Configuration in file "config-CFeTi-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)) = -2.2494533795259257 2^p V(r_1,...,r_N) = -2.249453379525931 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 -2.86469468e+01 9.75499547e+00 -2.15179206e+01 | -2.86469468e+01 9.75499547e+00 -2.15179206e+01 1 1.67146372e+01 -1.03464303e+01 -1.58837431e+01 | 1.67146372e+01 -1.03464303e+01 -1.58837431e+01 2 2.91442377e+01 4.49144306e+00 2.05896075e+01 | 2.91442377e+01 4.49144306e+00 2.05896075e+01 3 -1.72119281e+01 -3.90000824e+00 1.68120562e+01 | -1.72119281e+01 -3.90000824e+00 1.68120562e+01 4 -2.86469468e+01 9.75499547e+00 -2.15179206e+01 | -2.86469468e+01 9.75499547e+00 -2.15179206e+01 5 1.67146372e+01 -1.03464303e+01 -1.58837431e+01 | 1.67146372e+01 -1.03464303e+01 -1.58837431e+01 6 2.91442377e+01 4.49144306e+00 2.05896075e+01 | 2.91442377e+01 4.49144306e+00 2.05896075e+01 7 -1.72119281e+01 -3.90000824e+00 1.68120562e+01 | -1.72119281e+01 -3.90000824e+00 1.68120562e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe Ti, PBC = FFT (Configuration in file "config-CFeTi-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)) = 0.4648321470466834 2^p V(r_1,...,r_N) = 0.46483214704671116 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 -2.43964127e+00 -1.52153225e+01 3.99512742e+00 | -2.43964127e+00 -1.52153225e+01 3.99512742e+00 1 9.28036938e+00 3.32283453e+01 -1.77611327e+01 | 9.28036938e+00 3.32283453e+01 -1.77611327e+01 2 1.42137494e+01 -3.67488408e+01 9.61554724e+00 | 1.42137494e+01 -3.67488408e+01 9.61554724e+00 3 -2.10544775e+01 1.87358180e+01 4.15045803e+00 | -2.10544775e+01 1.87358180e+01 4.15045803e+00 4 -2.43964127e+00 -1.52153225e+01 3.99512742e+00 | -2.43964127e+00 -1.52153225e+01 3.99512742e+00 5 9.28036938e+00 3.32283453e+01 -1.77611327e+01 | 9.28036938e+00 3.32283453e+01 -1.77611327e+01 6 1.42137494e+01 -3.67488408e+01 9.61554724e+00 | 1.42137494e+01 -3.67488408e+01 9.61554724e+00 7 -2.10544775e+01 1.87358180e+01 4.15045803e+00 | -2.10544775e+01 1.87358180e+01 4.15045803e+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.