!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimJungLee_2009_FeTiC__MO_110119204723_001 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)) = -46.519577874970444 2^p V(r_1,...,r_N) = -46.51957787497041 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)) = -9.443801770088493 2^p V(r_1,...,r_N) = -9.44380177008847 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 9.59173818e+00 -6.35744980e+00 -3.47184078e+01 | 9.59173818e+00 -6.35744980e+00 -3.47184078e+01 1 6.74879437e-01 -1.52630412e+01 -1.24137131e+01 | 6.74879437e-01 -1.52630412e+01 -1.24137131e+01 2 -1.08849194e+01 1.69115987e+01 2.40384381e+01 | -1.08849194e+01 1.69115987e+01 2.40384381e+01 3 6.18301738e-01 4.70889238e+00 2.30936829e+01 | 6.18301738e-01 4.70889238e+00 2.30936829e+01 4 9.59173818e+00 -6.35744980e+00 -3.47184078e+01 | 9.59173818e+00 -6.35744980e+00 -3.47184078e+01 5 6.74879437e-01 -1.52630412e+01 -1.24137131e+01 | 6.74879437e-01 -1.52630412e+01 -1.24137131e+01 6 -1.08849194e+01 1.69115987e+01 2.40384381e+01 | -1.08849194e+01 1.69115987e+01 2.40384381e+01 7 6.18301738e-01 4.70889238e+00 2.30936829e+01 | 6.18301738e-01 4.70889238e+00 2.30936829e+01 8 9.59173818e+00 -6.35744980e+00 -3.47184078e+01 | 9.59173818e+00 -6.35744980e+00 -3.47184078e+01 9 6.74879437e-01 -1.52630412e+01 -1.24137131e+01 | 6.74879437e-01 -1.52630412e+01 -1.24137131e+01 10 -1.08849194e+01 1.69115987e+01 2.40384381e+01 | -1.08849194e+01 1.69115987e+01 2.40384381e+01 11 6.18301738e-01 4.70889238e+00 2.30936829e+01 | 6.18301738e-01 4.70889238e+00 2.30936829e+01 12 9.59173818e+00 -6.35744980e+00 -3.47184078e+01 | 9.59173818e+00 -6.35744980e+00 -3.47184078e+01 13 6.74879437e-01 -1.52630412e+01 -1.24137131e+01 | 6.74879437e-01 -1.52630412e+01 -1.24137131e+01 14 -1.08849194e+01 1.69115987e+01 2.40384381e+01 | -1.08849194e+01 1.69115987e+01 2.40384381e+01 15 6.18301738e-01 4.70889238e+00 2.30936829e+01 | 6.18301738e-01 4.70889238e+00 2.30936829e+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)) = 28.67871421707609 2^p V(r_1,...,r_N) = 28.678714217076116 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)) = 4.376421495845711 2^p V(r_1,...,r_N) = 4.376421495845715 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)) = 13.101642386878048 2^p V(r_1,...,r_N) = 13.101642386878074 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) = 19.861898242230456 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)) = 25.79971051829403 2^p V(r_1,...,r_N) = 25.79971051829405 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)) = 6.631054963262087 2^p V(r_1,...,r_N) = 6.631054963262074 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 -1.12604854e+01 -2.09994895e+00 -1.75209314e+00 | -1.12604854e+01 -2.09994895e+00 -1.75209314e+00 1 8.74057640e-01 -5.84852573e+00 -7.34198558e-01 | 8.74057640e-01 -5.84852573e+00 -7.34198558e-01 2 1.06144752e+01 1.43340489e+00 4.85817247e+00 | 1.06144752e+01 1.43340489e+00 4.85817247e+00 3 -2.28047371e-01 6.51506978e+00 -2.37188077e+00 | -2.28047371e-01 6.51506978e+00 -2.37188077e+00 4 -1.12604854e+01 -2.09994895e+00 -1.75209314e+00 | -1.12604854e+01 -2.09994895e+00 -1.75209314e+00 5 8.74057640e-01 -5.84852573e+00 -7.34198558e-01 | 8.74057640e-01 -5.84852573e+00 -7.34198558e-01 6 1.06144752e+01 1.43340489e+00 4.85817247e+00 | 1.06144752e+01 1.43340489e+00 4.85817247e+00 7 -2.28047371e-01 6.51506978e+00 -2.37188077e+00 | -2.28047371e-01 6.51506978e+00 -2.37188077e+00 8 -1.12604854e+01 -2.09994895e+00 -1.75209314e+00 | -1.12604854e+01 -2.09994895e+00 -1.75209314e+00 9 8.74057640e-01 -5.84852573e+00 -7.34198558e-01 | 8.74057640e-01 -5.84852573e+00 -7.34198558e-01 10 1.06144752e+01 1.43340489e+00 4.85817247e+00 | 1.06144752e+01 1.43340489e+00 4.85817247e+00 11 -2.28047371e-01 6.51506978e+00 -2.37188077e+00 | -2.28047371e-01 6.51506978e+00 -2.37188077e+00 12 -1.12604854e+01 -2.09994895e+00 -1.75209314e+00 | -1.12604854e+01 -2.09994895e+00 -1.75209314e+00 13 8.74057640e-01 -5.84852573e+00 -7.34198558e-01 | 8.74057640e-01 -5.84852573e+00 -7.34198558e-01 14 1.06144752e+01 1.43340489e+00 4.85817247e+00 | 1.06144752e+01 1.43340489e+00 4.85817247e+00 15 -2.28047371e-01 6.51506978e+00 -2.37188077e+00 | -2.28047371e-01 6.51506978e+00 -2.37188077e+00 16 -1.12604854e+01 -2.09994895e+00 -1.75209314e+00 | -1.12604854e+01 -2.09994895e+00 -1.75209314e+00 17 8.74057640e-01 -5.84852573e+00 -7.34198558e-01 | 8.74057640e-01 -5.84852573e+00 -7.34198558e-01 18 1.06144752e+01 1.43340489e+00 4.85817247e+00 | 1.06144752e+01 1.43340489e+00 4.85817247e+00 19 -2.28047371e-01 6.51506978e+00 -2.37188077e+00 | -2.28047371e-01 6.51506978e+00 -2.37188077e+00 20 -1.12604854e+01 -2.09994895e+00 -1.75209314e+00 | -1.12604854e+01 -2.09994895e+00 -1.75209314e+00 21 8.74057640e-01 -5.84852573e+00 -7.34198558e-01 | 8.74057640e-01 -5.84852573e+00 -7.34198558e-01 22 1.06144752e+01 1.43340489e+00 4.85817247e+00 | 1.06144752e+01 1.43340489e+00 4.85817247e+00 23 -2.28047371e-01 6.51506978e+00 -2.37188077e+00 | -2.28047371e-01 6.51506978e+00 -2.37188077e+00 24 -1.12604854e+01 -2.09994895e+00 -1.75209314e+00 | -1.12604854e+01 -2.09994895e+00 -1.75209314e+00 25 8.74057640e-01 -5.84852573e+00 -7.34198558e-01 | 8.74057640e-01 -5.84852573e+00 -7.34198558e-01 26 1.06144752e+01 1.43340489e+00 4.85817247e+00 | 1.06144752e+01 1.43340489e+00 4.85817247e+00 27 -2.28047371e-01 6.51506978e+00 -2.37188077e+00 | -2.28047371e-01 6.51506978e+00 -2.37188077e+00 28 -1.12604854e+01 -2.09994895e+00 -1.75209314e+00 | -1.12604854e+01 -2.09994895e+00 -1.75209314e+00 29 8.74057640e-01 -5.84852573e+00 -7.34198558e-01 | 8.74057640e-01 -5.84852573e+00 -7.34198558e-01 30 1.06144752e+01 1.43340489e+00 4.85817247e+00 | 1.06144752e+01 1.43340489e+00 4.85817247e+00 31 -2.28047371e-01 6.51506978e+00 -2.37188077e+00 | -2.28047371e-01 6.51506978e+00 -2.37188077e+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)) = 0.6225145793169693 2^p V(r_1,...,r_N) = 0.622514579317013 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 -5.20830292e+00 3.02733949e+00 -1.34509543e+01 | -5.20830292e+00 3.02733949e+00 -1.34509543e+01 1 6.98253154e+00 -4.74436419e+00 -1.56049520e+01 | 6.98253154e+00 -4.74436419e+00 -1.56049520e+01 2 -2.75836033e+00 1.14275482e+01 1.38952688e+01 | -2.75836033e+00 1.14275482e+01 1.38952688e+01 3 9.84131710e-01 -9.71052351e+00 1.51606375e+01 | 9.84131710e-01 -9.71052351e+00 1.51606375e+01 4 -5.20830292e+00 3.02733949e+00 -1.34509543e+01 | -5.20830292e+00 3.02733949e+00 -1.34509543e+01 5 6.98253154e+00 -4.74436419e+00 -1.56049520e+01 | 6.98253154e+00 -4.74436419e+00 -1.56049520e+01 6 -2.75836033e+00 1.14275482e+01 1.38952688e+01 | -2.75836033e+00 1.14275482e+01 1.38952688e+01 7 9.84131710e-01 -9.71052351e+00 1.51606375e+01 | 9.84131710e-01 -9.71052351e+00 1.51606375e+01 8 -5.20830292e+00 3.02733949e+00 -1.34509543e+01 | -5.20830292e+00 3.02733949e+00 -1.34509543e+01 9 6.98253154e+00 -4.74436419e+00 -1.56049520e+01 | 6.98253154e+00 -4.74436419e+00 -1.56049520e+01 10 -2.75836033e+00 1.14275482e+01 1.38952688e+01 | -2.75836033e+00 1.14275482e+01 1.38952688e+01 11 9.84131710e-01 -9.71052351e+00 1.51606375e+01 | 9.84131710e-01 -9.71052351e+00 1.51606375e+01 12 -5.20830292e+00 3.02733949e+00 -1.34509543e+01 | -5.20830292e+00 3.02733949e+00 -1.34509543e+01 13 6.98253154e+00 -4.74436419e+00 -1.56049520e+01 | 6.98253154e+00 -4.74436419e+00 -1.56049520e+01 14 -2.75836033e+00 1.14275482e+01 1.38952688e+01 | -2.75836033e+00 1.14275482e+01 1.38952688e+01 15 9.84131710e-01 -9.71052351e+00 1.51606375e+01 | 9.84131710e-01 -9.71052351e+00 1.51606375e+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)) = 71.44178597708166 2^p V(r_1,...,r_N) = 71.44178597708166 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 1.66552464e+01 -3.56214417e+01 -3.78288161e+01 | 1.66552464e+01 -3.56214417e+01 -3.78288161e+01 1 -7.35883970e+00 1.57790583e+01 -3.16476600e+00 | -7.35883970e+00 1.57790583e+01 -3.16476600e+00 2 -3.57675500e+01 -3.21444493e+01 1.57630086e+01 | -3.57675500e+01 -3.21444493e+01 1.57630086e+01 3 2.64711433e+01 5.19868327e+01 2.52305735e+01 | 2.64711433e+01 5.19868327e+01 2.52305735e+01 4 1.66552464e+01 -3.56214417e+01 -3.78288161e+01 | 1.66552464e+01 -3.56214417e+01 -3.78288161e+01 5 -7.35883970e+00 1.57790583e+01 -3.16476600e+00 | -7.35883970e+00 1.57790583e+01 -3.16476600e+00 6 -3.57675500e+01 -3.21444493e+01 1.57630086e+01 | -3.57675500e+01 -3.21444493e+01 1.57630086e+01 7 2.64711433e+01 5.19868327e+01 2.52305735e+01 | 2.64711433e+01 5.19868327e+01 2.52305735e+01 8 1.66552464e+01 -3.56214417e+01 -3.78288161e+01 | 1.66552464e+01 -3.56214417e+01 -3.78288161e+01 9 -7.35883970e+00 1.57790583e+01 -3.16476600e+00 | -7.35883970e+00 1.57790583e+01 -3.16476600e+00 10 -3.57675500e+01 -3.21444493e+01 1.57630086e+01 | -3.57675500e+01 -3.21444493e+01 1.57630086e+01 11 2.64711433e+01 5.19868327e+01 2.52305735e+01 | 2.64711433e+01 5.19868327e+01 2.52305735e+01 12 1.66552464e+01 -3.56214417e+01 -3.78288161e+01 | 1.66552464e+01 -3.56214417e+01 -3.78288161e+01 13 -7.35883970e+00 1.57790583e+01 -3.16476600e+00 | -7.35883970e+00 1.57790583e+01 -3.16476600e+00 14 -3.57675500e+01 -3.21444493e+01 1.57630086e+01 | -3.57675500e+01 -3.21444493e+01 1.57630086e+01 15 2.64711433e+01 5.19868327e+01 2.52305735e+01 | 2.64711433e+01 5.19868327e+01 2.52305735e+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)) = -3.409516615536236 2^p V(r_1,...,r_N) = -3.409516615536238 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 5.28330802e+00 -1.35606906e+01 -7.51279899e+00 | 5.28330802e+00 -1.35606906e+01 -7.51279899e+00 1 -8.72605408e+00 1.07775723e+01 -1.21447599e+01 | -8.72605408e+00 1.07775723e+01 -1.21447599e+01 2 2.20756689e+00 -6.47936973e+00 7.02087537e+00 | 2.20756689e+00 -6.47936973e+00 7.02087537e+00 3 1.23517917e+00 9.26248800e+00 1.26366835e+01 | 1.23517917e+00 9.26248800e+00 1.26366835e+01 4 5.28330802e+00 -1.35606906e+01 -7.51279899e+00 | 5.28330802e+00 -1.35606906e+01 -7.51279899e+00 5 -8.72605408e+00 1.07775723e+01 -1.21447599e+01 | -8.72605408e+00 1.07775723e+01 -1.21447599e+01 6 2.20756689e+00 -6.47936973e+00 7.02087537e+00 | 2.20756689e+00 -6.47936973e+00 7.02087537e+00 7 1.23517917e+00 9.26248800e+00 1.26366835e+01 | 1.23517917e+00 9.26248800e+00 1.26366835e+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)) = 30.562300744570226 2^p V(r_1,...,r_N) = 30.562300744570237 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)) = -1.0076926545354956 2^p V(r_1,...,r_N) = -1.0076926545354945 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)) = 0.9722091601360253 2^p V(r_1,...,r_N) = 0.9722091601360305 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)) = 241.17710599469197 2^p V(r_1,...,r_N) = 241.1771059946924 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 -8.08281551e+00 -1.23176076e+01 9.68227457e+00 | -8.08281551e+00 -1.23176076e+01 9.68227457e+00 1 9.82077309e+00 2.81397414e+00 1.07842083e+01 | 9.82077309e+00 2.81397414e+00 1.07842083e+01 2 1.36765883e+01 -9.48959854e+00 -5.65277584e+00 | 1.36765883e+01 -9.48959854e+00 -5.65277584e+00 3 -1.54145459e+01 1.89932320e+01 -1.48137070e+01 | -1.54145459e+01 1.89932320e+01 -1.48137070e+01 4 -8.08281551e+00 -1.23176076e+01 9.68227457e+00 | -8.08281551e+00 -1.23176076e+01 9.68227457e+00 5 9.82077309e+00 2.81397414e+00 1.07842083e+01 | 9.82077309e+00 2.81397414e+00 1.07842083e+01 6 1.36765883e+01 -9.48959854e+00 -5.65277584e+00 | 1.36765883e+01 -9.48959854e+00 -5.65277584e+00 7 -1.54145459e+01 1.89932320e+01 -1.48137070e+01 | -1.54145459e+01 1.89932320e+01 -1.48137070e+01 8 -8.08281551e+00 -1.23176076e+01 9.68227457e+00 | -8.08281551e+00 -1.23176076e+01 9.68227457e+00 9 9.82077309e+00 2.81397414e+00 1.07842083e+01 | 9.82077309e+00 2.81397414e+00 1.07842083e+01 10 1.36765883e+01 -9.48959854e+00 -5.65277584e+00 | 1.36765883e+01 -9.48959854e+00 -5.65277584e+00 11 -1.54145459e+01 1.89932320e+01 -1.48137070e+01 | -1.54145459e+01 1.89932320e+01 -1.48137070e+01 12 -8.08281551e+00 -1.23176076e+01 9.68227457e+00 | -8.08281551e+00 -1.23176076e+01 9.68227457e+00 13 9.82077309e+00 2.81397414e+00 1.07842083e+01 | 9.82077309e+00 2.81397414e+00 1.07842083e+01 14 1.36765883e+01 -9.48959854e+00 -5.65277584e+00 | 1.36765883e+01 -9.48959854e+00 -5.65277584e+00 15 -1.54145459e+01 1.89932320e+01 -1.48137070e+01 | -1.54145459e+01 1.89932320e+01 -1.48137070e+01 16 -8.08281551e+00 -1.23176076e+01 9.68227457e+00 | -8.08281551e+00 -1.23176076e+01 9.68227457e+00 17 9.82077309e+00 2.81397414e+00 1.07842083e+01 | 9.82077309e+00 2.81397414e+00 1.07842083e+01 18 1.36765883e+01 -9.48959854e+00 -5.65277584e+00 | 1.36765883e+01 -9.48959854e+00 -5.65277584e+00 19 -1.54145459e+01 1.89932320e+01 -1.48137070e+01 | -1.54145459e+01 1.89932320e+01 -1.48137070e+01 20 -8.08281551e+00 -1.23176076e+01 9.68227457e+00 | -8.08281551e+00 -1.23176076e+01 9.68227457e+00 21 9.82077309e+00 2.81397414e+00 1.07842083e+01 | 9.82077309e+00 2.81397414e+00 1.07842083e+01 22 1.36765883e+01 -9.48959854e+00 -5.65277584e+00 | 1.36765883e+01 -9.48959854e+00 -5.65277584e+00 23 -1.54145459e+01 1.89932320e+01 -1.48137070e+01 | -1.54145459e+01 1.89932320e+01 -1.48137070e+01 24 -8.08281551e+00 -1.23176076e+01 9.68227457e+00 | -8.08281551e+00 -1.23176076e+01 9.68227457e+00 25 9.82077309e+00 2.81397414e+00 1.07842083e+01 | 9.82077309e+00 2.81397414e+00 1.07842083e+01 26 1.36765883e+01 -9.48959854e+00 -5.65277584e+00 | 1.36765883e+01 -9.48959854e+00 -5.65277584e+00 27 -1.54145459e+01 1.89932320e+01 -1.48137070e+01 | -1.54145459e+01 1.89932320e+01 -1.48137070e+01 28 -8.08281551e+00 -1.23176076e+01 9.68227457e+00 | -8.08281551e+00 -1.23176076e+01 9.68227457e+00 29 9.82077309e+00 2.81397414e+00 1.07842083e+01 | 9.82077309e+00 2.81397414e+00 1.07842083e+01 30 1.36765883e+01 -9.48959854e+00 -5.65277584e+00 | 1.36765883e+01 -9.48959854e+00 -5.65277584e+00 31 -1.54145459e+01 1.89932320e+01 -1.48137070e+01 | -1.54145459e+01 1.89932320e+01 -1.48137070e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTF (Configuration in file "config-Ti-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 106.51474157271907 2^p V(r_1,...,r_N) = 106.51474157271916 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 1.51789212e+00 -2.02284746e+00 -2.33631045e+01 | 1.51789212e+00 -2.02284746e+00 -2.33631045e+01 1 3.98146419e+00 1.21746997e+01 -2.50708747e+01 | 3.98146419e+00 1.21746997e+01 -2.50708747e+01 2 -2.35083048e-01 -5.44591323e+00 2.59450389e+01 | -2.35083048e-01 -5.44591323e+00 2.59450389e+01 3 -5.26427326e+00 -4.70593901e+00 2.24889403e+01 | -5.26427326e+00 -4.70593901e+00 2.24889403e+01 4 1.51789212e+00 -2.02284746e+00 -2.33631045e+01 | 1.51789212e+00 -2.02284746e+00 -2.33631045e+01 5 3.98146419e+00 1.21746997e+01 -2.50708747e+01 | 3.98146419e+00 1.21746997e+01 -2.50708747e+01 6 -2.35083048e-01 -5.44591323e+00 2.59450389e+01 | -2.35083048e-01 -5.44591323e+00 2.59450389e+01 7 -5.26427326e+00 -4.70593901e+00 2.24889403e+01 | -5.26427326e+00 -4.70593901e+00 2.24889403e+01 8 1.51789212e+00 -2.02284746e+00 -2.33631045e+01 | 1.51789212e+00 -2.02284746e+00 -2.33631045e+01 9 3.98146419e+00 1.21746997e+01 -2.50708747e+01 | 3.98146419e+00 1.21746997e+01 -2.50708747e+01 10 -2.35083048e-01 -5.44591323e+00 2.59450389e+01 | -2.35083048e-01 -5.44591323e+00 2.59450389e+01 11 -5.26427326e+00 -4.70593901e+00 2.24889403e+01 | -5.26427326e+00 -4.70593901e+00 2.24889403e+01 12 1.51789212e+00 -2.02284746e+00 -2.33631045e+01 | 1.51789212e+00 -2.02284746e+00 -2.33631045e+01 13 3.98146419e+00 1.21746997e+01 -2.50708747e+01 | 3.98146419e+00 1.21746997e+01 -2.50708747e+01 14 -2.35083048e-01 -5.44591323e+00 2.59450389e+01 | -2.35083048e-01 -5.44591323e+00 2.59450389e+01 15 -5.26427326e+00 -4.70593901e+00 2.24889403e+01 | -5.26427326e+00 -4.70593901e+00 2.24889403e+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)) = 60.4939181025096 2^p V(r_1,...,r_N) = 60.493918102509575 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 -6.41295344e+00 -1.81419058e+01 -3.29779273e+00 | -6.41295344e+00 -1.81419058e+01 -3.29779273e+00 1 1.27812920e+01 1.77585652e+01 -7.78221586e+00 | 1.27812920e+01 1.77585652e+01 -7.78221586e+00 2 4.40978538e+00 -1.56915416e+01 2.83542317e+00 | 4.40978538e+00 -1.56915416e+01 2.83542317e+00 3 -1.07781240e+01 1.60748822e+01 8.24458542e+00 | -1.07781240e+01 1.60748822e+01 8.24458542e+00 4 -6.41295344e+00 -1.81419058e+01 -3.29779273e+00 | -6.41295344e+00 -1.81419058e+01 -3.29779273e+00 5 1.27812920e+01 1.77585652e+01 -7.78221586e+00 | 1.27812920e+01 1.77585652e+01 -7.78221586e+00 6 4.40978538e+00 -1.56915416e+01 2.83542317e+00 | 4.40978538e+00 -1.56915416e+01 2.83542317e+00 7 -1.07781240e+01 1.60748822e+01 8.24458542e+00 | -1.07781240e+01 1.60748822e+01 8.24458542e+00 8 -6.41295344e+00 -1.81419058e+01 -3.29779273e+00 | -6.41295344e+00 -1.81419058e+01 -3.29779273e+00 9 1.27812920e+01 1.77585652e+01 -7.78221586e+00 | 1.27812920e+01 1.77585652e+01 -7.78221586e+00 10 4.40978538e+00 -1.56915416e+01 2.83542317e+00 | 4.40978538e+00 -1.56915416e+01 2.83542317e+00 11 -1.07781240e+01 1.60748822e+01 8.24458542e+00 | -1.07781240e+01 1.60748822e+01 8.24458542e+00 12 -6.41295344e+00 -1.81419058e+01 -3.29779273e+00 | -6.41295344e+00 -1.81419058e+01 -3.29779273e+00 13 1.27812920e+01 1.77585652e+01 -7.78221586e+00 | 1.27812920e+01 1.77585652e+01 -7.78221586e+00 14 4.40978538e+00 -1.56915416e+01 2.83542317e+00 | 4.40978538e+00 -1.56915416e+01 2.83542317e+00 15 -1.07781240e+01 1.60748822e+01 8.24458542e+00 | -1.07781240e+01 1.60748822e+01 8.24458542e+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)) = 5.622014276883477 2^p V(r_1,...,r_N) = 5.622014276883481 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 -1.05189522e-01 -1.13392641e+01 -9.21480981e+00 | -1.05189522e-01 -1.13392641e+01 -9.21480981e+00 1 3.68506833e+00 9.49382216e+00 -1.12844521e+01 | 3.68506833e+00 9.49382216e+00 -1.12844521e+01 2 -1.72418337e+00 -1.15724336e+01 1.00824023e+01 | -1.72418337e+00 -1.15724336e+01 1.00824023e+01 3 -1.85569544e+00 1.34178756e+01 1.04168596e+01 | -1.85569544e+00 1.34178756e+01 1.04168596e+01 4 -1.05189522e-01 -1.13392641e+01 -9.21480981e+00 | -1.05189522e-01 -1.13392641e+01 -9.21480981e+00 5 3.68506833e+00 9.49382216e+00 -1.12844521e+01 | 3.68506833e+00 9.49382216e+00 -1.12844521e+01 6 -1.72418337e+00 -1.15724336e+01 1.00824023e+01 | -1.72418337e+00 -1.15724336e+01 1.00824023e+01 7 -1.85569544e+00 1.34178756e+01 1.04168596e+01 | -1.85569544e+00 1.34178756e+01 1.04168596e+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)) = 97.19375643971617 2^p V(r_1,...,r_N) = 97.19375643971621 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)) = 70.92007438567768 2^p V(r_1,...,r_N) = 70.92007438567767 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)) = 4.027468054165973 2^p V(r_1,...,r_N) = 4.027468054165979 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)) = 2.841988001138016 2^p V(r_1,...,r_N) = 2.841988001138013 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)) = -32.567290901356465 2^p V(r_1,...,r_N) = -32.56729090135649 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 -1.82156876e+00 9.94978117e+00 3.03170482e-01 | -1.82156876e+00 9.94978117e+00 3.03170482e-01 1 2.65167392e+00 -8.12547086e+00 -9.18009743e+00 | 2.65167392e+00 -8.12547086e+00 -9.18009743e+00 2 1.35460650e+00 -1.79157041e+00 6.89816636e+00 | 1.35460650e+00 -1.79157041e+00 6.89816636e+00 3 -2.18471166e+00 -3.27398998e-02 1.97876059e+00 | -2.18471166e+00 -3.27398998e-02 1.97876059e+00 4 -1.82156876e+00 9.94978117e+00 3.03170482e-01 | -1.82156876e+00 9.94978117e+00 3.03170482e-01 5 2.65167392e+00 -8.12547086e+00 -9.18009743e+00 | 2.65167392e+00 -8.12547086e+00 -9.18009743e+00 6 1.35460650e+00 -1.79157041e+00 6.89816636e+00 | 1.35460650e+00 -1.79157041e+00 6.89816636e+00 7 -2.18471166e+00 -3.27398998e-02 1.97876059e+00 | -2.18471166e+00 -3.27398998e-02 1.97876059e+00 8 -1.82156876e+00 9.94978117e+00 3.03170482e-01 | -1.82156876e+00 9.94978117e+00 3.03170482e-01 9 2.65167392e+00 -8.12547086e+00 -9.18009743e+00 | 2.65167392e+00 -8.12547086e+00 -9.18009743e+00 10 1.35460650e+00 -1.79157041e+00 6.89816636e+00 | 1.35460650e+00 -1.79157041e+00 6.89816636e+00 11 -2.18471166e+00 -3.27398998e-02 1.97876059e+00 | -2.18471166e+00 -3.27398998e-02 1.97876059e+00 12 -1.82156876e+00 9.94978117e+00 3.03170482e-01 | -1.82156876e+00 9.94978117e+00 3.03170482e-01 13 2.65167392e+00 -8.12547086e+00 -9.18009743e+00 | 2.65167392e+00 -8.12547086e+00 -9.18009743e+00 14 1.35460650e+00 -1.79157041e+00 6.89816636e+00 | 1.35460650e+00 -1.79157041e+00 6.89816636e+00 15 -2.18471166e+00 -3.27398998e-02 1.97876059e+00 | -2.18471166e+00 -3.27398998e-02 1.97876059e+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)) = -1.2719891078823242 2^p V(r_1,...,r_N) = -1.2719891078822974 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 -2.09890611e+01 -3.44500413e+01 -1.21139481e+01 | -2.09890611e+01 -3.44500413e+01 -1.21139481e+01 1 2.19788400e+01 2.95449266e+01 -7.07289419e+00 | 2.19788400e+01 2.95449266e+01 -7.07289419e+00 2 1.30271870e+01 -1.67545067e+01 1.41003445e+01 | 1.30271870e+01 -1.67545067e+01 1.41003445e+01 3 -1.40169660e+01 2.16596214e+01 5.08649778e+00 | -1.40169660e+01 2.16596214e+01 5.08649778e+00 4 -2.09890611e+01 -3.44500413e+01 -1.21139481e+01 | -2.09890611e+01 -3.44500413e+01 -1.21139481e+01 5 2.19788400e+01 2.95449266e+01 -7.07289419e+00 | 2.19788400e+01 2.95449266e+01 -7.07289419e+00 6 1.30271870e+01 -1.67545067e+01 1.41003445e+01 | 1.30271870e+01 -1.67545067e+01 1.41003445e+01 7 -1.40169660e+01 2.16596214e+01 5.08649778e+00 | -1.40169660e+01 2.16596214e+01 5.08649778e+00 8 -2.09890611e+01 -3.44500413e+01 -1.21139481e+01 | -2.09890611e+01 -3.44500413e+01 -1.21139481e+01 9 2.19788400e+01 2.95449266e+01 -7.07289419e+00 | 2.19788400e+01 2.95449266e+01 -7.07289419e+00 10 1.30271870e+01 -1.67545067e+01 1.41003445e+01 | 1.30271870e+01 -1.67545067e+01 1.41003445e+01 11 -1.40169660e+01 2.16596214e+01 5.08649778e+00 | -1.40169660e+01 2.16596214e+01 5.08649778e+00 12 -2.09890611e+01 -3.44500413e+01 -1.21139481e+01 | -2.09890611e+01 -3.44500413e+01 -1.21139481e+01 13 2.19788400e+01 2.95449266e+01 -7.07289419e+00 | 2.19788400e+01 2.95449266e+01 -7.07289419e+00 14 1.30271870e+01 -1.67545067e+01 1.41003445e+01 | 1.30271870e+01 -1.67545067e+01 1.41003445e+01 15 -1.40169660e+01 2.16596214e+01 5.08649778e+00 | -1.40169660e+01 2.16596214e+01 5.08649778e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -29.6314072665388 2^p V(r_1,...,r_N) = -29.631407266538805 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 -2.12847007e+00 -2.33671714e+00 -6.28428904e+00 | -2.12847007e+00 -2.33671714e+00 -6.28428904e+00 1 6.33704708e-01 2.29322282e+00 -2.14231254e+00 | 6.33704708e-01 2.29322282e+00 -2.14231254e+00 2 2.98324378e+00 -5.54786978e+00 6.10097357e+00 | 2.98324378e+00 -5.54786978e+00 6.10097357e+00 3 -1.48847842e+00 5.59136410e+00 2.32562801e+00 | -1.48847842e+00 5.59136410e+00 2.32562801e+00 4 -2.12847007e+00 -2.33671714e+00 -6.28428904e+00 | -2.12847007e+00 -2.33671714e+00 -6.28428904e+00 5 6.33704708e-01 2.29322282e+00 -2.14231254e+00 | 6.33704708e-01 2.29322282e+00 -2.14231254e+00 6 2.98324378e+00 -5.54786978e+00 6.10097357e+00 | 2.98324378e+00 -5.54786978e+00 6.10097357e+00 7 -1.48847842e+00 5.59136410e+00 2.32562801e+00 | -1.48847842e+00 5.59136410e+00 2.32562801e+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)) = -18.43048775156362 2^p V(r_1,...,r_N) = -18.430487751563625 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 -6.59137951e+00 -4.82439644e+00 -5.18650232e+00 | -6.59137951e+00 -4.82439644e+00 -5.18650232e+00 1 5.23499442e+00 1.00196767e+01 -2.12426892e-01 | 5.23499442e+00 1.00196767e+01 -2.12426892e-01 2 1.10608774e+01 -1.14567474e+01 3.72812792e+00 | 1.10608774e+01 -1.14567474e+01 3.72812792e+00 3 -9.70449232e+00 6.26146715e+00 1.67080129e+00 | -9.70449232e+00 6.26146715e+00 1.67080129e+00 4 -6.59137951e+00 -4.82439644e+00 -5.18650232e+00 | -6.59137951e+00 -4.82439644e+00 -5.18650232e+00 5 5.23499442e+00 1.00196767e+01 -2.12426892e-01 | 5.23499442e+00 1.00196767e+01 -2.12426892e-01 6 1.10608774e+01 -1.14567474e+01 3.72812792e+00 | 1.10608774e+01 -1.14567474e+01 3.72812792e+00 7 -9.70449232e+00 6.26146715e+00 1.67080129e+00 | -9.70449232e+00 6.26146715e+00 1.67080129e+00 8 -6.59137951e+00 -4.82439644e+00 -5.18650232e+00 | -6.59137951e+00 -4.82439644e+00 -5.18650232e+00 9 5.23499442e+00 1.00196767e+01 -2.12426892e-01 | 5.23499442e+00 1.00196767e+01 -2.12426892e-01 10 1.10608774e+01 -1.14567474e+01 3.72812792e+00 | 1.10608774e+01 -1.14567474e+01 3.72812792e+00 11 -9.70449232e+00 6.26146715e+00 1.67080129e+00 | -9.70449232e+00 6.26146715e+00 1.67080129e+00 12 -6.59137951e+00 -4.82439644e+00 -5.18650232e+00 | -6.59137951e+00 -4.82439644e+00 -5.18650232e+00 13 5.23499442e+00 1.00196767e+01 -2.12426892e-01 | 5.23499442e+00 1.00196767e+01 -2.12426892e-01 14 1.10608774e+01 -1.14567474e+01 3.72812792e+00 | 1.10608774e+01 -1.14567474e+01 3.72812792e+00 15 -9.70449232e+00 6.26146715e+00 1.67080129e+00 | -9.70449232e+00 6.26146715e+00 1.67080129e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -1.9288712608906295 2^p V(r_1,...,r_N) = -1.9288712608906273 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 -2.82807959e+01 6.79500878e+00 -1.49744706e+01 | -2.82807959e+01 6.79500878e+00 -1.49744706e+01 1 1.98578012e+01 -4.17113152e+00 -7.70240354e+00 | 1.98578012e+01 -4.17113152e+00 -7.70240354e+00 2 2.38008116e+01 8.60895051e+00 1.02027146e+01 | 2.38008116e+01 8.60895051e+00 1.02027146e+01 3 -1.53778169e+01 -1.12328278e+01 1.24741596e+01 | -1.53778169e+01 -1.12328278e+01 1.24741596e+01 4 -2.82807959e+01 6.79500878e+00 -1.49744706e+01 | -2.82807959e+01 6.79500878e+00 -1.49744706e+01 5 1.98578012e+01 -4.17113152e+00 -7.70240354e+00 | 1.98578012e+01 -4.17113152e+00 -7.70240354e+00 6 2.38008116e+01 8.60895051e+00 1.02027146e+01 | 2.38008116e+01 8.60895051e+00 1.02027146e+01 7 -1.53778169e+01 -1.12328278e+01 1.24741596e+01 | -1.53778169e+01 -1.12328278e+01 1.24741596e+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)) = 0.4648321470466703 2^p V(r_1,...,r_N) = 0.464832147046669 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.