!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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) = -46.51957787497027 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)) = -9.443801770088493 2^p V(r_1,...,r_N) = -9.443801770088491 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) = 28.67871421707613 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) = 13.101642386878105 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) = 19.86189824223043 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) = 25.799710518294035 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) = 6.631054963262023 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) = 0.6225145793169684 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) = -3.409516615536243 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) = 30.562300744570248 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) = -1.007692654535494 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) = 0.9722091601360235 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) = 241.17710599469228 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) = 106.51474157271915 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) = 60.4939181025096 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) = 97.19375643971618 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) = 70.92007438567768 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) = 2.8419880011380414 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) = -32.56729090135648 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) = -1.2719891078823113 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) = -18.430487751563614 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) = -1.9288712608906433 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) = 0.46483214704665965 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.