!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 Supported species : C F H 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)) = -98.99414662222416 2^p V(r_1,...,r_N) = -98.99414662222561 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 -8.51939222e-01 5.28765203e+00 5.11436377e+00 | -8.51939222e-01 5.28765203e+00 5.11436377e+00 1 8.58487172e+00 -3.55707847e+00 -5.10628548e+00 | 8.58487172e+00 -3.55707847e+00 -5.10628548e+00 2 -1.61151904e+00 -5.42384929e+00 6.38875864e+00 | -1.61151904e+00 -5.42384929e+00 6.38875864e+00 3 -6.12141345e+00 3.69327573e+00 -6.39683694e+00 | -6.12141345e+00 3.69327573e+00 -6.39683694e+00 4 -8.51939222e-01 5.28765203e+00 5.11436377e+00 | -8.51939222e-01 5.28765203e+00 5.11436377e+00 5 8.58487172e+00 -3.55707847e+00 -5.10628548e+00 | 8.58487172e+00 -3.55707847e+00 -5.10628548e+00 6 -1.61151904e+00 -5.42384929e+00 6.38875864e+00 | -1.61151904e+00 -5.42384929e+00 6.38875864e+00 7 -6.12141345e+00 3.69327573e+00 -6.39683694e+00 | -6.12141345e+00 3.69327573e+00 -6.39683694e+00 8 -8.51939222e-01 5.28765203e+00 5.11436377e+00 | -8.51939222e-01 5.28765203e+00 5.11436377e+00 9 8.58487172e+00 -3.55707847e+00 -5.10628548e+00 | 8.58487172e+00 -3.55707847e+00 -5.10628548e+00 10 -1.61151904e+00 -5.42384929e+00 6.38875864e+00 | -1.61151904e+00 -5.42384929e+00 6.38875864e+00 11 -6.12141345e+00 3.69327573e+00 -6.39683694e+00 | -6.12141345e+00 3.69327573e+00 -6.39683694e+00 12 -8.51939222e-01 5.28765203e+00 5.11436377e+00 | -8.51939222e-01 5.28765203e+00 5.11436377e+00 13 8.58487172e+00 -3.55707847e+00 -5.10628548e+00 | 8.58487172e+00 -3.55707847e+00 -5.10628548e+00 14 -1.61151904e+00 -5.42384929e+00 6.38875864e+00 | -1.61151904e+00 -5.42384929e+00 6.38875864e+00 15 -6.12141345e+00 3.69327573e+00 -6.39683694e+00 | -6.12141345e+00 3.69327573e+00 -6.39683694e+00 16 -8.51939222e-01 5.28765203e+00 5.11436377e+00 | -8.51939222e-01 5.28765203e+00 5.11436377e+00 17 8.58487172e+00 -3.55707847e+00 -5.10628548e+00 | 8.58487172e+00 -3.55707847e+00 -5.10628548e+00 18 -1.61151904e+00 -5.42384929e+00 6.38875864e+00 | -1.61151904e+00 -5.42384929e+00 6.38875864e+00 19 -6.12141345e+00 3.69327573e+00 -6.39683694e+00 | -6.12141345e+00 3.69327573e+00 -6.39683694e+00 20 -8.51939222e-01 5.28765203e+00 5.11436377e+00 | -8.51939222e-01 5.28765203e+00 5.11436377e+00 21 8.58487172e+00 -3.55707847e+00 -5.10628548e+00 | 8.58487172e+00 -3.55707847e+00 -5.10628548e+00 22 -1.61151904e+00 -5.42384929e+00 6.38875864e+00 | -1.61151904e+00 -5.42384929e+00 6.38875864e+00 23 -6.12141345e+00 3.69327573e+00 -6.39683694e+00 | -6.12141345e+00 3.69327573e+00 -6.39683694e+00 24 -8.51939222e-01 5.28765203e+00 5.11436377e+00 | -8.51939222e-01 5.28765203e+00 5.11436377e+00 25 8.58487172e+00 -3.55707847e+00 -5.10628548e+00 | 8.58487172e+00 -3.55707847e+00 -5.10628548e+00 26 -1.61151904e+00 -5.42384929e+00 6.38875864e+00 | -1.61151904e+00 -5.42384929e+00 6.38875864e+00 27 -6.12141345e+00 3.69327573e+00 -6.39683694e+00 | -6.12141345e+00 3.69327573e+00 -6.39683694e+00 28 -8.51939222e-01 5.28765203e+00 5.11436377e+00 | -8.51939222e-01 5.28765203e+00 5.11436377e+00 29 8.58487172e+00 -3.55707847e+00 -5.10628548e+00 | 8.58487172e+00 -3.55707847e+00 -5.10628548e+00 30 -1.61151904e+00 -5.42384929e+00 6.38875864e+00 | -1.61151904e+00 -5.42384929e+00 6.38875864e+00 31 -6.12141345e+00 3.69327573e+00 -6.39683694e+00 | -6.12141345e+00 3.69327573e+00 -6.39683694e+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)) = -30.965132381101807 2^p V(r_1,...,r_N) = -30.965132381101146 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 2.93252404e+00 -7.09903400e+00 6.36697098e+00 | 2.93252404e+00 -7.09903400e+00 6.36697098e+00 1 1.62192167e+00 3.34468773e+00 5.07985931e+00 | 1.62192167e+00 3.34468773e+00 5.07985931e+00 2 4.53099605e+00 2.48153247e+00 -4.41105591e+00 | 4.53099605e+00 2.48153247e+00 -4.41105591e+00 3 -9.08544176e+00 1.27281380e+00 -7.03577439e+00 | -9.08544176e+00 1.27281380e+00 -7.03577439e+00 4 2.93252404e+00 -7.09903400e+00 6.36697098e+00 | 2.93252404e+00 -7.09903400e+00 6.36697098e+00 5 1.62192167e+00 3.34468773e+00 5.07985931e+00 | 1.62192167e+00 3.34468773e+00 5.07985931e+00 6 4.53099605e+00 2.48153247e+00 -4.41105591e+00 | 4.53099605e+00 2.48153247e+00 -4.41105591e+00 7 -9.08544176e+00 1.27281380e+00 -7.03577439e+00 | -9.08544176e+00 1.27281380e+00 -7.03577439e+00 8 2.93252404e+00 -7.09903400e+00 6.36697098e+00 | 2.93252404e+00 -7.09903400e+00 6.36697098e+00 9 1.62192167e+00 3.34468773e+00 5.07985931e+00 | 1.62192167e+00 3.34468773e+00 5.07985931e+00 10 4.53099605e+00 2.48153247e+00 -4.41105591e+00 | 4.53099605e+00 2.48153247e+00 -4.41105591e+00 11 -9.08544176e+00 1.27281380e+00 -7.03577439e+00 | -9.08544176e+00 1.27281380e+00 -7.03577439e+00 12 2.93252404e+00 -7.09903400e+00 6.36697098e+00 | 2.93252404e+00 -7.09903400e+00 6.36697098e+00 13 1.62192167e+00 3.34468773e+00 5.07985931e+00 | 1.62192167e+00 3.34468773e+00 5.07985931e+00 14 4.53099605e+00 2.48153247e+00 -4.41105591e+00 | 4.53099605e+00 2.48153247e+00 -4.41105591e+00 15 -9.08544176e+00 1.27281380e+00 -7.03577439e+00 | -9.08544176e+00 1.27281380e+00 -7.03577439e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -41.938712711330325 2^p V(r_1,...,r_N) = -41.938712711329856 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 6.48518204e+00 4.44513634e+00 -5.29504005e-01 | 6.48518204e+00 4.44513634e+00 -5.29504005e-01 1 -8.11978706e+00 -5.77897975e+00 -2.86895208e+00 | -8.11978706e+00 -5.77897975e+00 -2.86895208e+00 2 -7.95956091e+00 5.70415315e+00 5.97043254e+00 | -7.95956091e+00 5.70415315e+00 5.97043254e+00 3 9.59416593e+00 -4.37030974e+00 -2.57197646e+00 | 9.59416593e+00 -4.37030974e+00 -2.57197646e+00 4 6.48518204e+00 4.44513634e+00 -5.29504005e-01 | 6.48518204e+00 4.44513634e+00 -5.29504005e-01 5 -8.11978706e+00 -5.77897975e+00 -2.86895208e+00 | -8.11978706e+00 -5.77897975e+00 -2.86895208e+00 6 -7.95956091e+00 5.70415315e+00 5.97043254e+00 | -7.95956091e+00 5.70415315e+00 5.97043254e+00 7 9.59416593e+00 -4.37030974e+00 -2.57197646e+00 | 9.59416593e+00 -4.37030974e+00 -2.57197646e+00 8 6.48518204e+00 4.44513634e+00 -5.29504005e-01 | 6.48518204e+00 4.44513634e+00 -5.29504005e-01 9 -8.11978706e+00 -5.77897975e+00 -2.86895208e+00 | -8.11978706e+00 -5.77897975e+00 -2.86895208e+00 10 -7.95956091e+00 5.70415315e+00 5.97043254e+00 | -7.95956091e+00 5.70415315e+00 5.97043254e+00 11 9.59416593e+00 -4.37030974e+00 -2.57197646e+00 | 9.59416593e+00 -4.37030974e+00 -2.57197646e+00 12 6.48518204e+00 4.44513634e+00 -5.29504005e-01 | 6.48518204e+00 4.44513634e+00 -5.29504005e-01 13 -8.11978706e+00 -5.77897975e+00 -2.86895208e+00 | -8.11978706e+00 -5.77897975e+00 -2.86895208e+00 14 -7.95956091e+00 5.70415315e+00 5.97043254e+00 | -7.95956091e+00 5.70415315e+00 5.97043254e+00 15 9.59416593e+00 -4.37030974e+00 -2.57197646e+00 | 9.59416593e+00 -4.37030974e+00 -2.57197646e+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)) = -20.74914023920379 2^p V(r_1,...,r_N) = -20.749140239203854 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.09647290e-01 7.79409190e+00 2.55218771e+00 | 7.09647290e-01 7.79409190e+00 2.55218771e+00 1 6.88707807e-01 -5.46502768e+00 2.43335084e+00 | 6.88707807e-01 -5.46502768e+00 2.43335084e+00 2 8.47807977e+00 7.30486463e+00 -2.98272883e+00 | 8.47807977e+00 7.30486463e+00 -2.98272883e+00 3 -9.87643487e+00 -9.63392885e+00 -2.00280972e+00 | -9.87643487e+00 -9.63392885e+00 -2.00280972e+00 4 7.09647290e-01 7.79409190e+00 2.55218771e+00 | 7.09647290e-01 7.79409190e+00 2.55218771e+00 5 6.88707807e-01 -5.46502768e+00 2.43335084e+00 | 6.88707807e-01 -5.46502768e+00 2.43335084e+00 6 8.47807977e+00 7.30486463e+00 -2.98272883e+00 | 8.47807977e+00 7.30486463e+00 -2.98272883e+00 7 -9.87643487e+00 -9.63392885e+00 -2.00280972e+00 | -9.87643487e+00 -9.63392885e+00 -2.00280972e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -45.24845124406088 2^p V(r_1,...,r_N) = -45.24845124406025 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 6.42762498e+00 9.32750902e-01 3.82235083e+00 | 6.42762498e+00 9.32750902e-01 3.82235083e+00 1 -7.78982269e+00 5.15053710e+00 -3.54723891e+00 | -7.78982269e+00 5.15053710e+00 -3.54723891e+00 2 -6.54290055e+00 -7.72748074e+00 7.00526412e+00 | -6.54290055e+00 -7.72748074e+00 7.00526412e+00 3 7.90509826e+00 1.64419274e+00 -7.28037605e+00 | 7.90509826e+00 1.64419274e+00 -7.28037605e+00 4 6.42762498e+00 9.32750902e-01 3.82235083e+00 | 6.42762498e+00 9.32750902e-01 3.82235083e+00 5 -7.78982269e+00 5.15053710e+00 -3.54723891e+00 | -7.78982269e+00 5.15053710e+00 -3.54723891e+00 6 -6.54290055e+00 -7.72748074e+00 7.00526412e+00 | -6.54290055e+00 -7.72748074e+00 7.00526412e+00 7 7.90509826e+00 1.64419274e+00 -7.28037605e+00 | 7.90509826e+00 1.64419274e+00 -7.28037605e+00 8 6.42762498e+00 9.32750902e-01 3.82235083e+00 | 6.42762498e+00 9.32750902e-01 3.82235083e+00 9 -7.78982269e+00 5.15053710e+00 -3.54723891e+00 | -7.78982269e+00 5.15053710e+00 -3.54723891e+00 10 -6.54290055e+00 -7.72748074e+00 7.00526412e+00 | -6.54290055e+00 -7.72748074e+00 7.00526412e+00 11 7.90509826e+00 1.64419274e+00 -7.28037605e+00 | 7.90509826e+00 1.64419274e+00 -7.28037605e+00 12 6.42762498e+00 9.32750902e-01 3.82235083e+00 | 6.42762498e+00 9.32750902e-01 3.82235083e+00 13 -7.78982269e+00 5.15053710e+00 -3.54723891e+00 | -7.78982269e+00 5.15053710e+00 -3.54723891e+00 14 -6.54290055e+00 -7.72748074e+00 7.00526412e+00 | -6.54290055e+00 -7.72748074e+00 7.00526412e+00 15 7.90509826e+00 1.64419274e+00 -7.28037605e+00 | 7.90509826e+00 1.64419274e+00 -7.28037605e+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)) = -18.551313641468596 2^p V(r_1,...,r_N) = -18.551313641468624 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 8.05487188e+00 2.49809752e-01 5.73815999e+00 | 8.05487188e+00 2.49809752e-01 5.73815999e+00 1 -6.83285900e+00 5.36360950e+00 6.63889103e+00 | -6.83285900e+00 5.36360950e+00 6.63889103e+00 2 -8.16464529e+00 -4.52639133e+00 -7.27318213e+00 | -8.16464529e+00 -4.52639133e+00 -7.27318213e+00 3 6.94263241e+00 -1.08702792e+00 -5.10386889e+00 | 6.94263241e+00 -1.08702792e+00 -5.10386889e+00 4 8.05487188e+00 2.49809752e-01 5.73815999e+00 | 8.05487188e+00 2.49809752e-01 5.73815999e+00 5 -6.83285900e+00 5.36360950e+00 6.63889103e+00 | -6.83285900e+00 5.36360950e+00 6.63889103e+00 6 -8.16464529e+00 -4.52639133e+00 -7.27318213e+00 | -8.16464529e+00 -4.52639133e+00 -7.27318213e+00 7 6.94263241e+00 -1.08702792e+00 -5.10386889e+00 | 6.94263241e+00 -1.08702792e+00 -5.10386889e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -22.399766860437325 2^p V(r_1,...,r_N) = -22.399766860437424 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 5.60747069e+00 8.73525659e+00 -3.10802234e+00 | 5.60747069e+00 8.73525659e+00 -3.10802234e+00 1 -6.58497816e+00 -8.41791497e+00 4.07336581e+00 | -6.58497816e+00 -8.41791497e+00 4.07336581e+00 2 -6.72900364e+00 7.11365400e+00 2.44107243e+00 | -6.72900364e+00 7.11365400e+00 2.44107243e+00 3 7.70651110e+00 -7.43099561e+00 -3.40641590e+00 | 7.70651110e+00 -7.43099561e+00 -3.40641590e+00 4 5.60747069e+00 8.73525659e+00 -3.10802234e+00 | 5.60747069e+00 8.73525659e+00 -3.10802234e+00 5 -6.58497816e+00 -8.41791497e+00 4.07336581e+00 | -6.58497816e+00 -8.41791497e+00 4.07336581e+00 6 -6.72900364e+00 7.11365400e+00 2.44107243e+00 | -6.72900364e+00 7.11365400e+00 2.44107243e+00 7 7.70651110e+00 -7.43099561e+00 -3.40641590e+00 | 7.70651110e+00 -7.43099561e+00 -3.40641590e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TTT (Configuration in file "config-F-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)) = 91.15946512933347 2^p V(r_1,...,r_N) = 91.15946512933407 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 3.59104392e+00 -2.18813076e+00 3.42919527e+00 | 3.59104392e+00 -2.18813076e+00 3.42919527e+00 1 6.65359925e+00 2.54769952e-01 8.19855947e+00 | 6.65359925e+00 2.54769952e-01 8.19855947e+00 2 -3.85467380e+00 1.55260445e-01 -3.18173912e+00 | -3.85467380e+00 1.55260445e-01 -3.18173912e+00 3 -6.38996938e+00 1.77810036e+00 -8.44601562e+00 | -6.38996938e+00 1.77810036e+00 -8.44601562e+00 4 3.59104392e+00 -2.18813076e+00 3.42919527e+00 | 3.59104392e+00 -2.18813076e+00 3.42919527e+00 5 6.65359925e+00 2.54769952e-01 8.19855947e+00 | 6.65359925e+00 2.54769952e-01 8.19855947e+00 6 -3.85467380e+00 1.55260445e-01 -3.18173912e+00 | -3.85467380e+00 1.55260445e-01 -3.18173912e+00 7 -6.38996938e+00 1.77810036e+00 -8.44601562e+00 | -6.38996938e+00 1.77810036e+00 -8.44601562e+00 8 3.59104392e+00 -2.18813076e+00 3.42919527e+00 | 3.59104392e+00 -2.18813076e+00 3.42919527e+00 9 6.65359925e+00 2.54769952e-01 8.19855947e+00 | 6.65359925e+00 2.54769952e-01 8.19855947e+00 10 -3.85467380e+00 1.55260445e-01 -3.18173912e+00 | -3.85467380e+00 1.55260445e-01 -3.18173912e+00 11 -6.38996938e+00 1.77810036e+00 -8.44601562e+00 | -6.38996938e+00 1.77810036e+00 -8.44601562e+00 12 3.59104392e+00 -2.18813076e+00 3.42919527e+00 | 3.59104392e+00 -2.18813076e+00 3.42919527e+00 13 6.65359925e+00 2.54769952e-01 8.19855947e+00 | 6.65359925e+00 2.54769952e-01 8.19855947e+00 14 -3.85467380e+00 1.55260445e-01 -3.18173912e+00 | -3.85467380e+00 1.55260445e-01 -3.18173912e+00 15 -6.38996938e+00 1.77810036e+00 -8.44601562e+00 | -6.38996938e+00 1.77810036e+00 -8.44601562e+00 16 3.59104392e+00 -2.18813076e+00 3.42919527e+00 | 3.59104392e+00 -2.18813076e+00 3.42919527e+00 17 6.65359925e+00 2.54769952e-01 8.19855947e+00 | 6.65359925e+00 2.54769952e-01 8.19855947e+00 18 -3.85467380e+00 1.55260445e-01 -3.18173912e+00 | -3.85467380e+00 1.55260445e-01 -3.18173912e+00 19 -6.38996938e+00 1.77810036e+00 -8.44601562e+00 | -6.38996938e+00 1.77810036e+00 -8.44601562e+00 20 3.59104392e+00 -2.18813076e+00 3.42919527e+00 | 3.59104392e+00 -2.18813076e+00 3.42919527e+00 21 6.65359925e+00 2.54769952e-01 8.19855947e+00 | 6.65359925e+00 2.54769952e-01 8.19855947e+00 22 -3.85467380e+00 1.55260445e-01 -3.18173912e+00 | -3.85467380e+00 1.55260445e-01 -3.18173912e+00 23 -6.38996938e+00 1.77810036e+00 -8.44601562e+00 | -6.38996938e+00 1.77810036e+00 -8.44601562e+00 24 3.59104392e+00 -2.18813076e+00 3.42919527e+00 | 3.59104392e+00 -2.18813076e+00 3.42919527e+00 25 6.65359925e+00 2.54769952e-01 8.19855947e+00 | 6.65359925e+00 2.54769952e-01 8.19855947e+00 26 -3.85467380e+00 1.55260445e-01 -3.18173912e+00 | -3.85467380e+00 1.55260445e-01 -3.18173912e+00 27 -6.38996938e+00 1.77810036e+00 -8.44601562e+00 | -6.38996938e+00 1.77810036e+00 -8.44601562e+00 28 3.59104392e+00 -2.18813076e+00 3.42919527e+00 | 3.59104392e+00 -2.18813076e+00 3.42919527e+00 29 6.65359925e+00 2.54769952e-01 8.19855947e+00 | 6.65359925e+00 2.54769952e-01 8.19855947e+00 30 -3.85467380e+00 1.55260445e-01 -3.18173912e+00 | -3.85467380e+00 1.55260445e-01 -3.18173912e+00 31 -6.38996938e+00 1.77810036e+00 -8.44601562e+00 | -6.38996938e+00 1.77810036e+00 -8.44601562e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TTF (Configuration in file "config-F-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)) = 30.297213581789816 2^p V(r_1,...,r_N) = 30.297213581789688 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 5.30359134e+00 -1.04651642e+01 3.80494406e+00 | 5.30359134e+00 -1.04651642e+01 3.80494406e+00 1 -4.70465603e+00 3.86544225e+00 -4.67053489e+00 | -4.70465603e+00 3.86544225e+00 -4.67053489e+00 2 1.98993894e+00 -1.27517044e+00 3.82882829e+00 | 1.98993894e+00 -1.27517044e+00 3.82882829e+00 3 -2.58887424e+00 7.87489234e+00 -2.96323746e+00 | -2.58887424e+00 7.87489234e+00 -2.96323746e+00 4 5.30359134e+00 -1.04651642e+01 3.80494406e+00 | 5.30359134e+00 -1.04651642e+01 3.80494406e+00 5 -4.70465603e+00 3.86544225e+00 -4.67053489e+00 | -4.70465603e+00 3.86544225e+00 -4.67053489e+00 6 1.98993894e+00 -1.27517044e+00 3.82882829e+00 | 1.98993894e+00 -1.27517044e+00 3.82882829e+00 7 -2.58887424e+00 7.87489234e+00 -2.96323746e+00 | -2.58887424e+00 7.87489234e+00 -2.96323746e+00 8 5.30359134e+00 -1.04651642e+01 3.80494406e+00 | 5.30359134e+00 -1.04651642e+01 3.80494406e+00 9 -4.70465603e+00 3.86544225e+00 -4.67053489e+00 | -4.70465603e+00 3.86544225e+00 -4.67053489e+00 10 1.98993894e+00 -1.27517044e+00 3.82882829e+00 | 1.98993894e+00 -1.27517044e+00 3.82882829e+00 11 -2.58887424e+00 7.87489234e+00 -2.96323746e+00 | -2.58887424e+00 7.87489234e+00 -2.96323746e+00 12 5.30359134e+00 -1.04651642e+01 3.80494406e+00 | 5.30359134e+00 -1.04651642e+01 3.80494406e+00 13 -4.70465603e+00 3.86544225e+00 -4.67053489e+00 | -4.70465603e+00 3.86544225e+00 -4.67053489e+00 14 1.98993894e+00 -1.27517044e+00 3.82882829e+00 | 1.98993894e+00 -1.27517044e+00 3.82882829e+00 15 -2.58887424e+00 7.87489234e+00 -2.96323746e+00 | -2.58887424e+00 7.87489234e+00 -2.96323746e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TFT (Configuration in file "config-F-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)) = 29.270627317596933 2^p V(r_1,...,r_N) = 29.27062731759691 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 5.83143375e+00 -1.22298966e+01 -1.38734141e+01 | 5.83143375e+00 -1.22298966e+01 -1.38734141e+01 1 -2.17207402e+00 -1.35821327e+00 2.16783939e-02 | -2.17207402e+00 -1.35821327e+00 2.16783939e-02 2 3.56834327e+00 -4.44741430e-01 2.53551672e+00 | 3.56834327e+00 -4.44741430e-01 2.53551672e+00 3 -7.22770300e+00 1.40328514e+01 1.13162189e+01 | -7.22770300e+00 1.40328514e+01 1.13162189e+01 4 5.83143375e+00 -1.22298966e+01 -1.38734141e+01 | 5.83143375e+00 -1.22298966e+01 -1.38734141e+01 5 -2.17207402e+00 -1.35821327e+00 2.16783939e-02 | -2.17207402e+00 -1.35821327e+00 2.16783939e-02 6 3.56834327e+00 -4.44741430e-01 2.53551672e+00 | 3.56834327e+00 -4.44741430e-01 2.53551672e+00 7 -7.22770300e+00 1.40328514e+01 1.13162189e+01 | -7.22770300e+00 1.40328514e+01 1.13162189e+01 8 5.83143375e+00 -1.22298966e+01 -1.38734141e+01 | 5.83143375e+00 -1.22298966e+01 -1.38734141e+01 9 -2.17207402e+00 -1.35821327e+00 2.16783939e-02 | -2.17207402e+00 -1.35821327e+00 2.16783939e-02 10 3.56834327e+00 -4.44741430e-01 2.53551672e+00 | 3.56834327e+00 -4.44741430e-01 2.53551672e+00 11 -7.22770300e+00 1.40328514e+01 1.13162189e+01 | -7.22770300e+00 1.40328514e+01 1.13162189e+01 12 5.83143375e+00 -1.22298966e+01 -1.38734141e+01 | 5.83143375e+00 -1.22298966e+01 -1.38734141e+01 13 -2.17207402e+00 -1.35821327e+00 2.16783939e-02 | -2.17207402e+00 -1.35821327e+00 2.16783939e-02 14 3.56834327e+00 -4.44741430e-01 2.53551672e+00 | 3.56834327e+00 -4.44741430e-01 2.53551672e+00 15 -7.22770300e+00 1.40328514e+01 1.13162189e+01 | -7.22770300e+00 1.40328514e+01 1.13162189e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TFF (Configuration in file "config-F-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11.284048660093534 2^p V(r_1,...,r_N) = 11.284048660093527 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 5.23039024e-01 -3.40590530e+00 -3.42312048e+00 | 5.23039024e-01 -3.40590530e+00 -3.42312048e+00 1 -2.08061884e+00 3.05762132e+00 -2.60055320e+00 | -2.08061884e+00 3.05762132e+00 -2.60055320e+00 2 -1.04185126e-01 -2.64012806e+00 3.56461389e+00 | -1.04185126e-01 -2.64012806e+00 3.56461389e+00 3 1.66176494e+00 2.98841205e+00 2.45905978e+00 | 1.66176494e+00 2.98841205e+00 2.45905978e+00 4 5.23039024e-01 -3.40590530e+00 -3.42312048e+00 | 5.23039024e-01 -3.40590530e+00 -3.42312048e+00 5 -2.08061884e+00 3.05762132e+00 -2.60055320e+00 | -2.08061884e+00 3.05762132e+00 -2.60055320e+00 6 -1.04185126e-01 -2.64012806e+00 3.56461389e+00 | -1.04185126e-01 -2.64012806e+00 3.56461389e+00 7 1.66176494e+00 2.98841205e+00 2.45905978e+00 | 1.66176494e+00 2.98841205e+00 2.45905978e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = FTT (Configuration in file "config-F-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)) = 27.626322835451933 2^p V(r_1,...,r_N) = 27.6263228354518 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 3.90713754e+00 4.70217744e+00 -5.50499882e+00 | 3.90713754e+00 4.70217744e+00 -5.50499882e+00 1 -6.64047447e+00 -7.84054439e+00 2.96904389e+00 | -6.64047447e+00 -7.84054439e+00 2.96904389e+00 2 -3.64224328e+00 -1.76331031e+00 5.57606132e+00 | -3.64224328e+00 -1.76331031e+00 5.57606132e+00 3 6.37558021e+00 4.90167726e+00 -3.04010639e+00 | 6.37558021e+00 4.90167726e+00 -3.04010639e+00 4 3.90713754e+00 4.70217744e+00 -5.50499882e+00 | 3.90713754e+00 4.70217744e+00 -5.50499882e+00 5 -6.64047447e+00 -7.84054439e+00 2.96904389e+00 | -6.64047447e+00 -7.84054439e+00 2.96904389e+00 6 -3.64224328e+00 -1.76331031e+00 5.57606132e+00 | -3.64224328e+00 -1.76331031e+00 5.57606132e+00 7 6.37558021e+00 4.90167726e+00 -3.04010639e+00 | 6.37558021e+00 4.90167726e+00 -3.04010639e+00 8 3.90713754e+00 4.70217744e+00 -5.50499882e+00 | 3.90713754e+00 4.70217744e+00 -5.50499882e+00 9 -6.64047447e+00 -7.84054439e+00 2.96904389e+00 | -6.64047447e+00 -7.84054439e+00 2.96904389e+00 10 -3.64224328e+00 -1.76331031e+00 5.57606132e+00 | -3.64224328e+00 -1.76331031e+00 5.57606132e+00 11 6.37558021e+00 4.90167726e+00 -3.04010639e+00 | 6.37558021e+00 4.90167726e+00 -3.04010639e+00 12 3.90713754e+00 4.70217744e+00 -5.50499882e+00 | 3.90713754e+00 4.70217744e+00 -5.50499882e+00 13 -6.64047447e+00 -7.84054439e+00 2.96904389e+00 | -6.64047447e+00 -7.84054439e+00 2.96904389e+00 14 -3.64224328e+00 -1.76331031e+00 5.57606132e+00 | -3.64224328e+00 -1.76331031e+00 5.57606132e+00 15 6.37558021e+00 4.90167726e+00 -3.04010639e+00 | 6.37558021e+00 4.90167726e+00 -3.04010639e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = FTF (Configuration in file "config-F-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)) = 14.000926950285873 2^p V(r_1,...,r_N) = 14.000926950285866 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 -2.88417512e-01 3.86654515e+00 -6.88385334e-01 | -2.88417512e-01 3.86654515e+00 -6.88385334e-01 1 -1.73789691e+00 -1.21678400e+00 1.53626372e+00 | -1.73789691e+00 -1.21678400e+00 1.53626372e+00 2 3.07214522e+00 -2.04247848e+00 7.79874527e-01 | 3.07214522e+00 -2.04247848e+00 7.79874527e-01 3 -1.04583080e+00 -6.07282677e-01 -1.62775291e+00 | -1.04583080e+00 -6.07282677e-01 -1.62775291e+00 4 -2.88417512e-01 3.86654515e+00 -6.88385334e-01 | -2.88417512e-01 3.86654515e+00 -6.88385334e-01 5 -1.73789691e+00 -1.21678400e+00 1.53626372e+00 | -1.73789691e+00 -1.21678400e+00 1.53626372e+00 6 3.07214522e+00 -2.04247848e+00 7.79874527e-01 | 3.07214522e+00 -2.04247848e+00 7.79874527e-01 7 -1.04583080e+00 -6.07282677e-01 -1.62775291e+00 | -1.04583080e+00 -6.07282677e-01 -1.62775291e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = FFT (Configuration in file "config-F-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)) = 7.9850725475308275 2^p V(r_1,...,r_N) = 7.985072547530815 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 6.93570736e+00 8.95328514e+00 1.29815107e+01 | 6.93570736e+00 8.95328514e+00 1.29815107e+01 1 -1.10487186e+01 -1.10509748e+01 9.86251636e+00 | -1.10487186e+01 -1.10509748e+01 9.86251636e+00 2 -4.08426414e+00 5.45587286e+00 -8.51241002e+00 | -4.08426414e+00 5.45587286e+00 -8.51241002e+00 3 8.19727535e+00 -3.35818319e+00 -1.43316171e+01 | 8.19727535e+00 -3.35818319e+00 -1.43316171e+01 4 6.93570736e+00 8.95328514e+00 1.29815107e+01 | 6.93570736e+00 8.95328514e+00 1.29815107e+01 5 -1.10487186e+01 -1.10509748e+01 9.86251636e+00 | -1.10487186e+01 -1.10509748e+01 9.86251636e+00 6 -4.08426414e+00 5.45587286e+00 -8.51241002e+00 | -4.08426414e+00 5.45587286e+00 -8.51241002e+00 7 8.19727535e+00 -3.35818319e+00 -1.43316171e+01 | 8.19727535e+00 -3.35818319e+00 -1.43316171e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-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)) = -3.117393079942252 2^p V(r_1,...,r_N) = -3.117393079942458 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.65187356e-01 -3.35987633e+00 3.31783712e+00 | 7.65187356e-01 -3.35987633e+00 3.31783712e+00 1 -1.26049586e+00 3.76121965e-01 4.97992410e-01 | -1.26049586e+00 3.76121965e-01 4.97992410e-01 2 -4.72621010e-01 -1.85984821e-02 -4.93447297e-01 | -4.72621010e-01 -1.85984821e-02 -4.93447297e-01 3 9.67929518e-01 3.00235284e+00 -3.32238224e+00 | 9.67929518e-01 3.00235284e+00 -3.32238224e+00 4 7.65187356e-01 -3.35987633e+00 3.31783712e+00 | 7.65187356e-01 -3.35987633e+00 3.31783712e+00 5 -1.26049586e+00 3.76121965e-01 4.97992410e-01 | -1.26049586e+00 3.76121965e-01 4.97992410e-01 6 -4.72621010e-01 -1.85984821e-02 -4.93447297e-01 | -4.72621010e-01 -1.85984821e-02 -4.93447297e-01 7 9.67929518e-01 3.00235284e+00 -3.32238224e+00 | 9.67929518e-01 3.00235284e+00 -3.32238224e+00 8 7.65187356e-01 -3.35987633e+00 3.31783712e+00 | 7.65187356e-01 -3.35987633e+00 3.31783712e+00 9 -1.26049586e+00 3.76121965e-01 4.97992410e-01 | -1.26049586e+00 3.76121965e-01 4.97992410e-01 10 -4.72621010e-01 -1.85984821e-02 -4.93447297e-01 | -4.72621010e-01 -1.85984821e-02 -4.93447297e-01 11 9.67929518e-01 3.00235284e+00 -3.32238224e+00 | 9.67929518e-01 3.00235284e+00 -3.32238224e+00 12 7.65187356e-01 -3.35987633e+00 3.31783712e+00 | 7.65187356e-01 -3.35987633e+00 3.31783712e+00 13 -1.26049586e+00 3.76121965e-01 4.97992410e-01 | -1.26049586e+00 3.76121965e-01 4.97992410e-01 14 -4.72621010e-01 -1.85984821e-02 -4.93447297e-01 | -4.72621010e-01 -1.85984821e-02 -4.93447297e-01 15 9.67929518e-01 3.00235284e+00 -3.32238224e+00 | 9.67929518e-01 3.00235284e+00 -3.32238224e+00 16 7.65187356e-01 -3.35987633e+00 3.31783712e+00 | 7.65187356e-01 -3.35987633e+00 3.31783712e+00 17 -1.26049586e+00 3.76121965e-01 4.97992410e-01 | -1.26049586e+00 3.76121965e-01 4.97992410e-01 18 -4.72621010e-01 -1.85984821e-02 -4.93447297e-01 | -4.72621010e-01 -1.85984821e-02 -4.93447297e-01 19 9.67929518e-01 3.00235284e+00 -3.32238224e+00 | 9.67929518e-01 3.00235284e+00 -3.32238224e+00 20 7.65187356e-01 -3.35987633e+00 3.31783712e+00 | 7.65187356e-01 -3.35987633e+00 3.31783712e+00 21 -1.26049586e+00 3.76121965e-01 4.97992410e-01 | -1.26049586e+00 3.76121965e-01 4.97992410e-01 22 -4.72621010e-01 -1.85984821e-02 -4.93447297e-01 | -4.72621010e-01 -1.85984821e-02 -4.93447297e-01 23 9.67929518e-01 3.00235284e+00 -3.32238224e+00 | 9.67929518e-01 3.00235284e+00 -3.32238224e+00 24 7.65187356e-01 -3.35987633e+00 3.31783712e+00 | 7.65187356e-01 -3.35987633e+00 3.31783712e+00 25 -1.26049586e+00 3.76121965e-01 4.97992410e-01 | -1.26049586e+00 3.76121965e-01 4.97992410e-01 26 -4.72621010e-01 -1.85984821e-02 -4.93447297e-01 | -4.72621010e-01 -1.85984821e-02 -4.93447297e-01 27 9.67929518e-01 3.00235284e+00 -3.32238224e+00 | 9.67929518e-01 3.00235284e+00 -3.32238224e+00 28 7.65187356e-01 -3.35987633e+00 3.31783712e+00 | 7.65187356e-01 -3.35987633e+00 3.31783712e+00 29 -1.26049586e+00 3.76121965e-01 4.97992410e-01 | -1.26049586e+00 3.76121965e-01 4.97992410e-01 30 -4.72621010e-01 -1.85984821e-02 -4.93447297e-01 | -4.72621010e-01 -1.85984821e-02 -4.93447297e-01 31 9.67929518e-01 3.00235284e+00 -3.32238224e+00 | 9.67929518e-01 3.00235284e+00 -3.32238224e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-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)) = 0.7541992624493689 2^p V(r_1,...,r_N) = 0.7541992624493699 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 1.09283157e-01 -5.53355009e-02 -1.61356691e-01 | 1.09283157e-01 -5.53355009e-02 -1.61356691e-01 1 -9.10071786e-02 1.04809583e-01 -1.86265214e-01 | -9.10071786e-02 1.04809583e-01 -1.86265214e-01 2 -1.06628531e-01 -9.96751421e-02 1.99449405e-01 | -1.06628531e-01 -9.96751421e-02 1.99449405e-01 3 8.83525526e-02 5.02010599e-02 1.48172499e-01 | 8.83525526e-02 5.02010599e-02 1.48172499e-01 4 1.09283157e-01 -5.53355009e-02 -1.61356691e-01 | 1.09283157e-01 -5.53355009e-02 -1.61356691e-01 5 -9.10071786e-02 1.04809583e-01 -1.86265214e-01 | -9.10071786e-02 1.04809583e-01 -1.86265214e-01 6 -1.06628531e-01 -9.96751421e-02 1.99449405e-01 | -1.06628531e-01 -9.96751421e-02 1.99449405e-01 7 8.83525526e-02 5.02010599e-02 1.48172499e-01 | 8.83525526e-02 5.02010599e-02 1.48172499e-01 8 1.09283157e-01 -5.53355009e-02 -1.61356691e-01 | 1.09283157e-01 -5.53355009e-02 -1.61356691e-01 9 -9.10071786e-02 1.04809583e-01 -1.86265214e-01 | -9.10071786e-02 1.04809583e-01 -1.86265214e-01 10 -1.06628531e-01 -9.96751421e-02 1.99449405e-01 | -1.06628531e-01 -9.96751421e-02 1.99449405e-01 11 8.83525526e-02 5.02010599e-02 1.48172499e-01 | 8.83525526e-02 5.02010599e-02 1.48172499e-01 12 1.09283157e-01 -5.53355009e-02 -1.61356691e-01 | 1.09283157e-01 -5.53355009e-02 -1.61356691e-01 13 -9.10071786e-02 1.04809583e-01 -1.86265214e-01 | -9.10071786e-02 1.04809583e-01 -1.86265214e-01 14 -1.06628531e-01 -9.96751421e-02 1.99449405e-01 | -1.06628531e-01 -9.96751421e-02 1.99449405e-01 15 8.83525526e-02 5.02010599e-02 1.48172499e-01 | 8.83525526e-02 5.02010599e-02 1.48172499e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.785431924809881 2^p V(r_1,...,r_N) = 0.7854319248098829 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 6.75329916e-02 -1.73018787e-01 5.58909533e-02 | 6.75329916e-02 -1.73018787e-01 5.58909533e-02 1 5.77008005e-02 1.76534143e-01 -1.53540765e-02 | 5.77008005e-02 1.76534143e-01 -1.53540765e-02 2 -7.69037527e-02 -1.70353905e-01 -7.85249048e-02 | -7.69037527e-02 -1.70353905e-01 -7.85249048e-02 3 -4.83300395e-02 1.66838550e-01 3.79880280e-02 | -4.83300395e-02 1.66838550e-01 3.79880280e-02 4 6.75329916e-02 -1.73018787e-01 5.58909533e-02 | 6.75329916e-02 -1.73018787e-01 5.58909533e-02 5 5.77008005e-02 1.76534143e-01 -1.53540765e-02 | 5.77008005e-02 1.76534143e-01 -1.53540765e-02 6 -7.69037527e-02 -1.70353905e-01 -7.85249048e-02 | -7.69037527e-02 -1.70353905e-01 -7.85249048e-02 7 -4.83300395e-02 1.66838550e-01 3.79880280e-02 | -4.83300395e-02 1.66838550e-01 3.79880280e-02 8 6.75329916e-02 -1.73018787e-01 5.58909533e-02 | 6.75329916e-02 -1.73018787e-01 5.58909533e-02 9 5.77008005e-02 1.76534143e-01 -1.53540765e-02 | 5.77008005e-02 1.76534143e-01 -1.53540765e-02 10 -7.69037527e-02 -1.70353905e-01 -7.85249048e-02 | -7.69037527e-02 -1.70353905e-01 -7.85249048e-02 11 -4.83300395e-02 1.66838550e-01 3.79880280e-02 | -4.83300395e-02 1.66838550e-01 3.79880280e-02 12 6.75329916e-02 -1.73018787e-01 5.58909533e-02 | 6.75329916e-02 -1.73018787e-01 5.58909533e-02 13 5.77008005e-02 1.76534143e-01 -1.53540765e-02 | 5.77008005e-02 1.76534143e-01 -1.53540765e-02 14 -7.69037527e-02 -1.70353905e-01 -7.85249048e-02 | -7.69037527e-02 -1.70353905e-01 -7.85249048e-02 15 -4.83300395e-02 1.66838550e-01 3.79880280e-02 | -4.83300395e-02 1.66838550e-01 3.79880280e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-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)) = -0.41435245076410093 2^p V(r_1,...,r_N) = -0.4143524507641006 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 5.94473538e-01 1.50691314e+00 1.70711249e+00 | 5.94473538e-01 1.50691314e+00 1.70711249e+00 1 -1.03414797e+00 5.66711916e-02 7.91481349e-01 | -1.03414797e+00 5.66711916e-02 7.91481349e-01 2 -1.60785406e+00 1.33577456e+00 -8.12006362e-02 | -1.60785406e+00 1.33577456e+00 -8.12006362e-02 3 2.04752850e+00 -2.89935890e+00 -2.41739320e+00 | 2.04752850e+00 -2.89935890e+00 -2.41739320e+00 4 5.94473538e-01 1.50691314e+00 1.70711249e+00 | 5.94473538e-01 1.50691314e+00 1.70711249e+00 5 -1.03414797e+00 5.66711916e-02 7.91481349e-01 | -1.03414797e+00 5.66711916e-02 7.91481349e-01 6 -1.60785406e+00 1.33577456e+00 -8.12006362e-02 | -1.60785406e+00 1.33577456e+00 -8.12006362e-02 7 2.04752850e+00 -2.89935890e+00 -2.41739320e+00 | 2.04752850e+00 -2.89935890e+00 -2.41739320e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-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)) = -3.1660694557270315 2^p V(r_1,...,r_N) = -3.166069455727038 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 3.94650243e+00 6.61891183e-01 3.79607333e+00 | 3.94650243e+00 6.61891183e-01 3.79607333e+00 1 -1.45560691e+00 -1.48449691e+00 1.52902710e+00 | -1.45560691e+00 -1.48449691e+00 1.52902710e+00 2 -3.37828759e+00 1.15372711e+00 -4.45078828e+00 | -3.37828759e+00 1.15372711e+00 -4.45078828e+00 3 8.87392065e-01 -3.31121381e-01 -8.74312158e-01 | 8.87392065e-01 -3.31121381e-01 -8.74312158e-01 4 3.94650243e+00 6.61891183e-01 3.79607333e+00 | 3.94650243e+00 6.61891183e-01 3.79607333e+00 5 -1.45560691e+00 -1.48449691e+00 1.52902710e+00 | -1.45560691e+00 -1.48449691e+00 1.52902710e+00 6 -3.37828759e+00 1.15372711e+00 -4.45078828e+00 | -3.37828759e+00 1.15372711e+00 -4.45078828e+00 7 8.87392065e-01 -3.31121381e-01 -8.74312158e-01 | 8.87392065e-01 -3.31121381e-01 -8.74312158e-01 8 3.94650243e+00 6.61891183e-01 3.79607333e+00 | 3.94650243e+00 6.61891183e-01 3.79607333e+00 9 -1.45560691e+00 -1.48449691e+00 1.52902710e+00 | -1.45560691e+00 -1.48449691e+00 1.52902710e+00 10 -3.37828759e+00 1.15372711e+00 -4.45078828e+00 | -3.37828759e+00 1.15372711e+00 -4.45078828e+00 11 8.87392065e-01 -3.31121381e-01 -8.74312158e-01 | 8.87392065e-01 -3.31121381e-01 -8.74312158e-01 12 3.94650243e+00 6.61891183e-01 3.79607333e+00 | 3.94650243e+00 6.61891183e-01 3.79607333e+00 13 -1.45560691e+00 -1.48449691e+00 1.52902710e+00 | -1.45560691e+00 -1.48449691e+00 1.52902710e+00 14 -3.37828759e+00 1.15372711e+00 -4.45078828e+00 | -3.37828759e+00 1.15372711e+00 -4.45078828e+00 15 8.87392065e-01 -3.31121381e-01 -8.74312158e-01 | 8.87392065e-01 -3.31121381e-01 -8.74312158e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-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)) = 0.28618589460958754 2^p V(r_1,...,r_N) = 0.2861858946095881 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 -8.23164267e-02 1.76076006e-02 -1.10954715e-01 | -8.23164267e-02 1.76076006e-02 -1.10954715e-01 1 1.04423192e-01 -7.29739776e-01 8.19477816e-01 | 1.04423192e-01 -7.29739776e-01 8.19477816e-01 2 -1.82355065e-01 8.80746771e-01 -7.83836571e-01 | -1.82355065e-01 8.80746771e-01 -7.83836571e-01 3 1.60248299e-01 -1.68614595e-01 7.53134702e-02 | 1.60248299e-01 -1.68614595e-01 7.53134702e-02 4 -8.23164267e-02 1.76076006e-02 -1.10954715e-01 | -8.23164267e-02 1.76076006e-02 -1.10954715e-01 5 1.04423192e-01 -7.29739776e-01 8.19477816e-01 | 1.04423192e-01 -7.29739776e-01 8.19477816e-01 6 -1.82355065e-01 8.80746771e-01 -7.83836571e-01 | -1.82355065e-01 8.80746771e-01 -7.83836571e-01 7 1.60248299e-01 -1.68614595e-01 7.53134702e-02 | 1.60248299e-01 -1.68614595e-01 7.53134702e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-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)) = 0.4195482463570143 2^p V(r_1,...,r_N) = 0.41954824635701354 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 6.21475226e-01 -2.46943140e-02 -8.29253000e-01 | 6.21475226e-01 -2.46943140e-02 -8.29253000e-01 1 -2.42844236e-03 2.19026322e-02 -8.92925967e-02 | -2.42844236e-03 2.19026322e-02 -8.92925967e-02 2 -1.17624771e+00 6.53602573e-01 6.66942875e-01 | -1.17624771e+00 6.53602573e-01 6.66942875e-01 3 5.57200930e-01 -6.50810891e-01 2.51602722e-01 | 5.57200930e-01 -6.50810891e-01 2.51602722e-01 4 6.21475226e-01 -2.46943140e-02 -8.29253000e-01 | 6.21475226e-01 -2.46943140e-02 -8.29253000e-01 5 -2.42844236e-03 2.19026322e-02 -8.92925967e-02 | -2.42844236e-03 2.19026322e-02 -8.92925967e-02 6 -1.17624771e+00 6.53602573e-01 6.66942875e-01 | -1.17624771e+00 6.53602573e-01 6.66942875e-01 7 5.57200930e-01 -6.50810891e-01 2.51602722e-01 | 5.57200930e-01 -6.50810891e-01 2.51602722e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C F H, PBC = TTT (Configuration in file "config-CFH-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)) = 240.94417916304639 2^p V(r_1,...,r_N) = 240.94417916303627 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 6.90009083e+00 -7.09003776e+00 -1.46209582e+01 | 6.90009083e+00 -7.09003776e+00 -1.46209582e+01 1 1.09038934e+00 -2.45171026e+00 4.79424844e+00 | 1.09038934e+00 -2.45171026e+00 4.79424844e+00 2 -1.65706608e+01 9.82917606e+00 -1.91444589e+01 | -1.65706608e+01 9.82917606e+00 -1.91444589e+01 3 8.58018064e+00 -2.87428039e-01 2.89711687e+01 | 8.58018064e+00 -2.87428039e-01 2.89711687e+01 4 6.90009083e+00 -7.09003776e+00 -1.46209582e+01 | 6.90009083e+00 -7.09003776e+00 -1.46209582e+01 5 1.09038934e+00 -2.45171026e+00 4.79424844e+00 | 1.09038934e+00 -2.45171026e+00 4.79424844e+00 6 -1.65706608e+01 9.82917606e+00 -1.91444589e+01 | -1.65706608e+01 9.82917606e+00 -1.91444589e+01 7 8.58018064e+00 -2.87428039e-01 2.89711687e+01 | 8.58018064e+00 -2.87428039e-01 2.89711687e+01 8 6.90009083e+00 -7.09003776e+00 -1.46209582e+01 | 6.90009083e+00 -7.09003776e+00 -1.46209582e+01 9 1.09038934e+00 -2.45171026e+00 4.79424844e+00 | 1.09038934e+00 -2.45171026e+00 4.79424844e+00 10 -1.65706608e+01 9.82917606e+00 -1.91444589e+01 | -1.65706608e+01 9.82917606e+00 -1.91444589e+01 11 8.58018064e+00 -2.87428039e-01 2.89711687e+01 | 8.58018064e+00 -2.87428039e-01 2.89711687e+01 12 6.90009083e+00 -7.09003776e+00 -1.46209582e+01 | 6.90009083e+00 -7.09003776e+00 -1.46209582e+01 13 1.09038934e+00 -2.45171026e+00 4.79424844e+00 | 1.09038934e+00 -2.45171026e+00 4.79424844e+00 14 -1.65706608e+01 9.82917606e+00 -1.91444589e+01 | -1.65706608e+01 9.82917606e+00 -1.91444589e+01 15 8.58018064e+00 -2.87428039e-01 2.89711687e+01 | 8.58018064e+00 -2.87428039e-01 2.89711687e+01 16 6.90009083e+00 -7.09003776e+00 -1.46209582e+01 | 6.90009083e+00 -7.09003776e+00 -1.46209582e+01 17 1.09038934e+00 -2.45171026e+00 4.79424844e+00 | 1.09038934e+00 -2.45171026e+00 4.79424844e+00 18 -1.65706608e+01 9.82917606e+00 -1.91444589e+01 | -1.65706608e+01 9.82917606e+00 -1.91444589e+01 19 8.58018064e+00 -2.87428039e-01 2.89711687e+01 | 8.58018064e+00 -2.87428039e-01 2.89711687e+01 20 6.90009083e+00 -7.09003776e+00 -1.46209582e+01 | 6.90009083e+00 -7.09003776e+00 -1.46209582e+01 21 1.09038934e+00 -2.45171026e+00 4.79424844e+00 | 1.09038934e+00 -2.45171026e+00 4.79424844e+00 22 -1.65706608e+01 9.82917606e+00 -1.91444589e+01 | -1.65706608e+01 9.82917606e+00 -1.91444589e+01 23 8.58018064e+00 -2.87428039e-01 2.89711687e+01 | 8.58018064e+00 -2.87428039e-01 2.89711687e+01 24 6.90009083e+00 -7.09003776e+00 -1.46209582e+01 | 6.90009083e+00 -7.09003776e+00 -1.46209582e+01 25 1.09038934e+00 -2.45171026e+00 4.79424844e+00 | 1.09038934e+00 -2.45171026e+00 4.79424844e+00 26 -1.65706608e+01 9.82917606e+00 -1.91444589e+01 | -1.65706608e+01 9.82917606e+00 -1.91444589e+01 27 8.58018064e+00 -2.87428039e-01 2.89711687e+01 | 8.58018064e+00 -2.87428039e-01 2.89711687e+01 28 6.90009083e+00 -7.09003776e+00 -1.46209582e+01 | 6.90009083e+00 -7.09003776e+00 -1.46209582e+01 29 1.09038934e+00 -2.45171026e+00 4.79424844e+00 | 1.09038934e+00 -2.45171026e+00 4.79424844e+00 30 -1.65706608e+01 9.82917606e+00 -1.91444589e+01 | -1.65706608e+01 9.82917606e+00 -1.91444589e+01 31 8.58018064e+00 -2.87428039e-01 2.89711687e+01 | 8.58018064e+00 -2.87428039e-01 2.89711687e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C F H, PBC = TTF (Configuration in file "config-CFH-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)) = 72.03135239430482 2^p V(r_1,...,r_N) = 72.03135239430515 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 -6.25615344e+00 1.21740943e+01 -1.66473417e+01 | -6.25615344e+00 1.21740943e+01 -1.66473417e+01 1 8.61636725e-01 -8.14784472e+00 4.48951542e+00 | 8.61636725e-01 -8.14784472e+00 4.48951542e+00 2 1.11569146e+01 -8.50163028e+00 1.15677038e+01 | 1.11569146e+01 -8.50163028e+00 1.15677038e+01 3 -5.76239789e+00 4.47538066e+00 5.90122448e-01 | -5.76239789e+00 4.47538066e+00 5.90122448e-01 4 -6.25615344e+00 1.21740943e+01 -1.66473417e+01 | -6.25615344e+00 1.21740943e+01 -1.66473417e+01 5 8.61636725e-01 -8.14784472e+00 4.48951542e+00 | 8.61636725e-01 -8.14784472e+00 4.48951542e+00 6 1.11569146e+01 -8.50163028e+00 1.15677038e+01 | 1.11569146e+01 -8.50163028e+00 1.15677038e+01 7 -5.76239789e+00 4.47538066e+00 5.90122448e-01 | -5.76239789e+00 4.47538066e+00 5.90122448e-01 8 -6.25615344e+00 1.21740943e+01 -1.66473417e+01 | -6.25615344e+00 1.21740943e+01 -1.66473417e+01 9 8.61636725e-01 -8.14784472e+00 4.48951542e+00 | 8.61636725e-01 -8.14784472e+00 4.48951542e+00 10 1.11569146e+01 -8.50163028e+00 1.15677038e+01 | 1.11569146e+01 -8.50163028e+00 1.15677038e+01 11 -5.76239789e+00 4.47538066e+00 5.90122448e-01 | -5.76239789e+00 4.47538066e+00 5.90122448e-01 12 -6.25615344e+00 1.21740943e+01 -1.66473417e+01 | -6.25615344e+00 1.21740943e+01 -1.66473417e+01 13 8.61636725e-01 -8.14784472e+00 4.48951542e+00 | 8.61636725e-01 -8.14784472e+00 4.48951542e+00 14 1.11569146e+01 -8.50163028e+00 1.15677038e+01 | 1.11569146e+01 -8.50163028e+00 1.15677038e+01 15 -5.76239789e+00 4.47538066e+00 5.90122448e-01 | -5.76239789e+00 4.47538066e+00 5.90122448e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C F H, PBC = TFT (Configuration in file "config-CFH-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)) = 58.69354614585312 2^p V(r_1,...,r_N) = 58.693546145853375 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 2.08034815e+00 -9.27273628e+00 -7.21329518e+00 | 2.08034815e+00 -9.27273628e+00 -7.21329518e+00 1 -1.16059719e-01 4.75414196e-01 -1.83096976e-01 | -1.16059719e-01 4.75414196e-01 -1.83096976e-01 2 3.65305221e+00 -1.03392674e+01 -6.64072751e-01 | 3.65305221e+00 -1.03392674e+01 -6.64072751e-01 3 -5.61734064e+00 1.91365895e+01 8.06046491e+00 | -5.61734064e+00 1.91365895e+01 8.06046491e+00 4 2.08034815e+00 -9.27273628e+00 -7.21329518e+00 | 2.08034815e+00 -9.27273628e+00 -7.21329518e+00 5 -1.16059719e-01 4.75414196e-01 -1.83096976e-01 | -1.16059719e-01 4.75414196e-01 -1.83096976e-01 6 3.65305221e+00 -1.03392674e+01 -6.64072751e-01 | 3.65305221e+00 -1.03392674e+01 -6.64072751e-01 7 -5.61734064e+00 1.91365895e+01 8.06046491e+00 | -5.61734064e+00 1.91365895e+01 8.06046491e+00 8 2.08034815e+00 -9.27273628e+00 -7.21329518e+00 | 2.08034815e+00 -9.27273628e+00 -7.21329518e+00 9 -1.16059719e-01 4.75414196e-01 -1.83096976e-01 | -1.16059719e-01 4.75414196e-01 -1.83096976e-01 10 3.65305221e+00 -1.03392674e+01 -6.64072751e-01 | 3.65305221e+00 -1.03392674e+01 -6.64072751e-01 11 -5.61734064e+00 1.91365895e+01 8.06046491e+00 | -5.61734064e+00 1.91365895e+01 8.06046491e+00 12 2.08034815e+00 -9.27273628e+00 -7.21329518e+00 | 2.08034815e+00 -9.27273628e+00 -7.21329518e+00 13 -1.16059719e-01 4.75414196e-01 -1.83096976e-01 | -1.16059719e-01 4.75414196e-01 -1.83096976e-01 14 3.65305221e+00 -1.03392674e+01 -6.64072751e-01 | 3.65305221e+00 -1.03392674e+01 -6.64072751e-01 15 -5.61734064e+00 1.91365895e+01 8.06046491e+00 | -5.61734064e+00 1.91365895e+01 8.06046491e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C F H, PBC = TFF (Configuration in file "config-CFH-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.4729807066580902 2^p V(r_1,...,r_N) = -1.4729807066580807 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 6.97826155e+00 5.63949192e+00 -1.05317777e+01 | 6.97826155e+00 5.63949192e+00 -1.05317777e+01 1 -2.67632310e+00 -2.91450027e+00 5.91833125e-01 | -2.67632310e+00 -2.91450027e+00 5.91833125e-01 2 -5.86265944e+00 -2.20461524e+01 1.33870989e+01 | -5.86265944e+00 -2.20461524e+01 1.33870989e+01 3 1.56072100e+00 1.93211608e+01 -3.44715436e+00 | 1.56072100e+00 1.93211608e+01 -3.44715436e+00 4 6.97826155e+00 5.63949192e+00 -1.05317777e+01 | 6.97826155e+00 5.63949192e+00 -1.05317777e+01 5 -2.67632310e+00 -2.91450027e+00 5.91833125e-01 | -2.67632310e+00 -2.91450027e+00 5.91833125e-01 6 -5.86265944e+00 -2.20461524e+01 1.33870989e+01 | -5.86265944e+00 -2.20461524e+01 1.33870989e+01 7 1.56072100e+00 1.93211608e+01 -3.44715436e+00 | 1.56072100e+00 1.93211608e+01 -3.44715436e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C F H, PBC = FTT (Configuration in file "config-CFH-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)) = 48.75779078111859 2^p V(r_1,...,r_N) = 48.75779078111888 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.11934674e+00 -2.42645986e+01 1.77318657e+00 | -7.11934674e+00 -2.42645986e+01 1.77318657e+00 1 -1.39138116e+01 1.82681180e+01 -2.59476830e+01 | -1.39138116e+01 1.82681180e+01 -2.59476830e+01 2 -1.26764841e+01 -1.57477531e+01 2.99928784e+00 | -1.26764841e+01 -1.57477531e+01 2.99928784e+00 3 3.37096425e+01 2.17442336e+01 2.11752086e+01 | 3.37096425e+01 2.17442336e+01 2.11752086e+01 4 -7.11934674e+00 -2.42645986e+01 1.77318657e+00 | -7.11934674e+00 -2.42645986e+01 1.77318657e+00 5 -1.39138116e+01 1.82681180e+01 -2.59476830e+01 | -1.39138116e+01 1.82681180e+01 -2.59476830e+01 6 -1.26764841e+01 -1.57477531e+01 2.99928784e+00 | -1.26764841e+01 -1.57477531e+01 2.99928784e+00 7 3.37096425e+01 2.17442336e+01 2.11752086e+01 | 3.37096425e+01 2.17442336e+01 2.11752086e+01 8 -7.11934674e+00 -2.42645986e+01 1.77318657e+00 | -7.11934674e+00 -2.42645986e+01 1.77318657e+00 9 -1.39138116e+01 1.82681180e+01 -2.59476830e+01 | -1.39138116e+01 1.82681180e+01 -2.59476830e+01 10 -1.26764841e+01 -1.57477531e+01 2.99928784e+00 | -1.26764841e+01 -1.57477531e+01 2.99928784e+00 11 3.37096425e+01 2.17442336e+01 2.11752086e+01 | 3.37096425e+01 2.17442336e+01 2.11752086e+01 12 -7.11934674e+00 -2.42645986e+01 1.77318657e+00 | -7.11934674e+00 -2.42645986e+01 1.77318657e+00 13 -1.39138116e+01 1.82681180e+01 -2.59476830e+01 | -1.39138116e+01 1.82681180e+01 -2.59476830e+01 14 -1.26764841e+01 -1.57477531e+01 2.99928784e+00 | -1.26764841e+01 -1.57477531e+01 2.99928784e+00 15 3.37096425e+01 2.17442336e+01 2.11752086e+01 | 3.37096425e+01 2.17442336e+01 2.11752086e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C F H, PBC = FTF (Configuration in file "config-CFH-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)) = -8.824984730250893 2^p V(r_1,...,r_N) = -8.82498473025089 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 -3.09765149e-01 1.93145154e+00 4.28779586e+00 | -3.09765149e-01 1.93145154e+00 4.28779586e+00 1 -2.41487711e-01 -1.84226136e-02 -4.17668385e-01 | -2.41487711e-01 -1.84226136e-02 -4.17668385e-01 2 2.25003108e+00 1.58109401e+00 6.65993985e-01 | 2.25003108e+00 1.58109401e+00 6.65993985e-01 3 -1.69877822e+00 -3.49412294e+00 -4.53612146e+00 | -1.69877822e+00 -3.49412294e+00 -4.53612146e+00 4 -3.09765149e-01 1.93145154e+00 4.28779586e+00 | -3.09765149e-01 1.93145154e+00 4.28779586e+00 5 -2.41487711e-01 -1.84226136e-02 -4.17668385e-01 | -2.41487711e-01 -1.84226136e-02 -4.17668385e-01 6 2.25003108e+00 1.58109401e+00 6.65993985e-01 | 2.25003108e+00 1.58109401e+00 6.65993985e-01 7 -1.69877822e+00 -3.49412294e+00 -4.53612146e+00 | -1.69877822e+00 -3.49412294e+00 -4.53612146e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C F H, PBC = FFT (Configuration in file "config-CFH-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)) = -10.59944617016241 2^p V(r_1,...,r_N) = -10.599446170162427 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.07377409e+00 -5.38337350e+00 -4.00909576e+00 | -7.07377409e+00 -5.38337350e+00 -4.00909576e+00 1 1.37496737e+01 2.51454061e+01 -1.34668055e+00 | 1.37496737e+01 2.51454061e+01 -1.34668055e+00 2 -8.90392596e+00 -1.30675849e+01 1.88158784e+00 | -8.90392596e+00 -1.30675849e+01 1.88158784e+00 3 2.22802630e+00 -6.69444768e+00 3.47418847e+00 | 2.22802630e+00 -6.69444768e+00 3.47418847e+00 4 -7.07377409e+00 -5.38337350e+00 -4.00909576e+00 | -7.07377409e+00 -5.38337350e+00 -4.00909576e+00 5 1.37496737e+01 2.51454061e+01 -1.34668055e+00 | 1.37496737e+01 2.51454061e+01 -1.34668055e+00 6 -8.90392596e+00 -1.30675849e+01 1.88158784e+00 | -8.90392596e+00 -1.30675849e+01 1.88158784e+00 7 2.22802630e+00 -6.69444768e+00 3.47418847e+00 | 2.22802630e+00 -6.69444768e+00 3.47418847e+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.