Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-30 10:16:13) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 Supported species : Al N Ti random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 162.23148266600174 2^p V(r_1,...,r_N) = 162.23148266600165 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 1.68968261e+01 -1.71874222e+01 -2.48140812e+00 | 1.68968261e+01 -1.71874222e+01 -2.48140812e+00 1 -2.78331149e+01 1.42727363e+01 -9.40311489e+00 | -2.78331149e+01 1.42727363e+01 -9.40311489e+00 2 -5.02908528e+00 -2.86293783e+00 -2.45537442e+00 | -5.02908528e+00 -2.86293783e+00 -2.45537442e+00 3 1.59653741e+01 5.77762379e+00 1.43398974e+01 | 1.59653741e+01 5.77762379e+00 1.43398974e+01 4 1.68968261e+01 -1.71874222e+01 -2.48140812e+00 | 1.68968261e+01 -1.71874222e+01 -2.48140812e+00 5 -2.78331149e+01 1.42727363e+01 -9.40311489e+00 | -2.78331149e+01 1.42727363e+01 -9.40311489e+00 6 -5.02908528e+00 -2.86293783e+00 -2.45537442e+00 | -5.02908528e+00 -2.86293783e+00 -2.45537442e+00 7 1.59653741e+01 5.77762379e+00 1.43398974e+01 | 1.59653741e+01 5.77762379e+00 1.43398974e+01 8 1.68968261e+01 -1.71874222e+01 -2.48140812e+00 | 1.68968261e+01 -1.71874222e+01 -2.48140812e+00 9 -2.78331149e+01 1.42727363e+01 -9.40311489e+00 | -2.78331149e+01 1.42727363e+01 -9.40311489e+00 10 -5.02908528e+00 -2.86293783e+00 -2.45537442e+00 | -5.02908528e+00 -2.86293783e+00 -2.45537442e+00 11 1.59653741e+01 5.77762379e+00 1.43398974e+01 | 1.59653741e+01 5.77762379e+00 1.43398974e+01 12 1.68968261e+01 -1.71874222e+01 -2.48140812e+00 | 1.68968261e+01 -1.71874222e+01 -2.48140812e+00 13 -2.78331149e+01 1.42727363e+01 -9.40311489e+00 | -2.78331149e+01 1.42727363e+01 -9.40311489e+00 14 -5.02908528e+00 -2.86293783e+00 -2.45537442e+00 | -5.02908528e+00 -2.86293783e+00 -2.45537442e+00 15 1.59653741e+01 5.77762379e+00 1.43398974e+01 | 1.59653741e+01 5.77762379e+00 1.43398974e+01 16 1.68968261e+01 -1.71874222e+01 -2.48140812e+00 | 1.68968261e+01 -1.71874222e+01 -2.48140812e+00 17 -2.78331149e+01 1.42727363e+01 -9.40311489e+00 | -2.78331149e+01 1.42727363e+01 -9.40311489e+00 18 -5.02908528e+00 -2.86293783e+00 -2.45537442e+00 | -5.02908528e+00 -2.86293783e+00 -2.45537442e+00 19 1.59653741e+01 5.77762379e+00 1.43398974e+01 | 1.59653741e+01 5.77762379e+00 1.43398974e+01 20 1.68968261e+01 -1.71874222e+01 -2.48140812e+00 | 1.68968261e+01 -1.71874222e+01 -2.48140812e+00 21 -2.78331149e+01 1.42727363e+01 -9.40311489e+00 | -2.78331149e+01 1.42727363e+01 -9.40311489e+00 22 -5.02908528e+00 -2.86293783e+00 -2.45537442e+00 | -5.02908528e+00 -2.86293783e+00 -2.45537442e+00 23 1.59653741e+01 5.77762379e+00 1.43398974e+01 | 1.59653741e+01 5.77762379e+00 1.43398974e+01 24 1.68968261e+01 -1.71874222e+01 -2.48140812e+00 | 1.68968261e+01 -1.71874222e+01 -2.48140812e+00 25 -2.78331149e+01 1.42727363e+01 -9.40311489e+00 | -2.78331149e+01 1.42727363e+01 -9.40311489e+00 26 -5.02908528e+00 -2.86293783e+00 -2.45537442e+00 | -5.02908528e+00 -2.86293783e+00 -2.45537442e+00 27 1.59653741e+01 5.77762379e+00 1.43398974e+01 | 1.59653741e+01 5.77762379e+00 1.43398974e+01 28 1.68968261e+01 -1.71874222e+01 -2.48140812e+00 | 1.68968261e+01 -1.71874222e+01 -2.48140812e+00 29 -2.78331149e+01 1.42727363e+01 -9.40311489e+00 | -2.78331149e+01 1.42727363e+01 -9.40311489e+00 30 -5.02908528e+00 -2.86293783e+00 -2.45537442e+00 | -5.02908528e+00 -2.86293783e+00 -2.45537442e+00 31 1.59653741e+01 5.77762379e+00 1.43398974e+01 | 1.59653741e+01 5.77762379e+00 1.43398974e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 135.94629265592474 2^p V(r_1,...,r_N) = 135.94629265592462 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 2.94119482e+01 3.16635018e+01 -3.38206470e+01 | 2.94119482e+01 3.16635018e+01 -3.38206470e+01 1 -3.68896500e+01 -2.34654939e+01 -3.18672000e+01 | -3.68896500e+01 -2.34654939e+01 -3.18672000e+01 2 -1.83676457e+01 3.91288045e+00 2.78484641e+01 | -1.83676457e+01 3.91288045e+00 2.78484641e+01 3 2.58453474e+01 -1.21108883e+01 3.78393829e+01 | 2.58453474e+01 -1.21108883e+01 3.78393829e+01 4 2.94119482e+01 3.16635018e+01 -3.38206470e+01 | 2.94119482e+01 3.16635018e+01 -3.38206470e+01 5 -3.68896500e+01 -2.34654939e+01 -3.18672000e+01 | -3.68896500e+01 -2.34654939e+01 -3.18672000e+01 6 -1.83676457e+01 3.91288045e+00 2.78484641e+01 | -1.83676457e+01 3.91288045e+00 2.78484641e+01 7 2.58453474e+01 -1.21108883e+01 3.78393829e+01 | 2.58453474e+01 -1.21108883e+01 3.78393829e+01 8 2.94119482e+01 3.16635018e+01 -3.38206470e+01 | 2.94119482e+01 3.16635018e+01 -3.38206470e+01 9 -3.68896500e+01 -2.34654939e+01 -3.18672000e+01 | -3.68896500e+01 -2.34654939e+01 -3.18672000e+01 10 -1.83676457e+01 3.91288045e+00 2.78484641e+01 | -1.83676457e+01 3.91288045e+00 2.78484641e+01 11 2.58453474e+01 -1.21108883e+01 3.78393829e+01 | 2.58453474e+01 -1.21108883e+01 3.78393829e+01 12 2.94119482e+01 3.16635018e+01 -3.38206470e+01 | 2.94119482e+01 3.16635018e+01 -3.38206470e+01 13 -3.68896500e+01 -2.34654939e+01 -3.18672000e+01 | -3.68896500e+01 -2.34654939e+01 -3.18672000e+01 14 -1.83676457e+01 3.91288045e+00 2.78484641e+01 | -1.83676457e+01 3.91288045e+00 2.78484641e+01 15 2.58453474e+01 -1.21108883e+01 3.78393829e+01 | 2.58453474e+01 -1.21108883e+01 3.78393829e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 119.19112630983923 2^p V(r_1,...,r_N) = 119.19112630983918 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 -2.34780405e+01 -2.59009079e+01 1.57225480e+01 | -2.34780405e+01 -2.59009079e+01 1.57225480e+01 1 2.27281282e+01 2.99629679e+01 1.98527451e+01 | 2.27281282e+01 2.99629679e+01 1.98527451e+01 2 2.56748839e+01 -3.73353272e+01 -2.20382437e+01 | 2.56748839e+01 -3.73353272e+01 -2.20382437e+01 3 -2.49249716e+01 3.32732672e+01 -1.35370494e+01 | -2.49249716e+01 3.32732672e+01 -1.35370494e+01 4 -2.34780405e+01 -2.59009079e+01 1.57225480e+01 | -2.34780405e+01 -2.59009079e+01 1.57225480e+01 5 2.27281282e+01 2.99629679e+01 1.98527451e+01 | 2.27281282e+01 2.99629679e+01 1.98527451e+01 6 2.56748839e+01 -3.73353272e+01 -2.20382437e+01 | 2.56748839e+01 -3.73353272e+01 -2.20382437e+01 7 -2.49249716e+01 3.32732672e+01 -1.35370494e+01 | -2.49249716e+01 3.32732672e+01 -1.35370494e+01 8 -2.34780405e+01 -2.59009079e+01 1.57225480e+01 | -2.34780405e+01 -2.59009079e+01 1.57225480e+01 9 2.27281282e+01 2.99629679e+01 1.98527451e+01 | 2.27281282e+01 2.99629679e+01 1.98527451e+01 10 2.56748839e+01 -3.73353272e+01 -2.20382437e+01 | 2.56748839e+01 -3.73353272e+01 -2.20382437e+01 11 -2.49249716e+01 3.32732672e+01 -1.35370494e+01 | -2.49249716e+01 3.32732672e+01 -1.35370494e+01 12 -2.34780405e+01 -2.59009079e+01 1.57225480e+01 | -2.34780405e+01 -2.59009079e+01 1.57225480e+01 13 2.27281282e+01 2.99629679e+01 1.98527451e+01 | 2.27281282e+01 2.99629679e+01 1.98527451e+01 14 2.56748839e+01 -3.73353272e+01 -2.20382437e+01 | 2.56748839e+01 -3.73353272e+01 -2.20382437e+01 15 -2.49249716e+01 3.32732672e+01 -1.35370494e+01 | -2.49249716e+01 3.32732672e+01 -1.35370494e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 15.073559273763546 2^p V(r_1,...,r_N) = 15.07355927376355 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 -9.68485088e+00 -1.70333723e+01 -1.14638607e+01 | -9.68485088e+00 -1.70333723e+01 -1.14638607e+01 1 9.15504695e+00 1.75287436e+01 -1.19159774e+01 | 9.15504695e+00 1.75287436e+01 -1.19159774e+01 2 2.60278472e+00 -1.08364793e+01 1.26370358e+01 | 2.60278472e+00 -1.08364793e+01 1.26370358e+01 3 -2.07298079e+00 1.03411081e+01 1.07428023e+01 | -2.07298079e+00 1.03411081e+01 1.07428023e+01 4 -9.68485088e+00 -1.70333723e+01 -1.14638607e+01 | -9.68485088e+00 -1.70333723e+01 -1.14638607e+01 5 9.15504695e+00 1.75287436e+01 -1.19159774e+01 | 9.15504695e+00 1.75287436e+01 -1.19159774e+01 6 2.60278472e+00 -1.08364793e+01 1.26370358e+01 | 2.60278472e+00 -1.08364793e+01 1.26370358e+01 7 -2.07298079e+00 1.03411081e+01 1.07428023e+01 | -2.07298079e+00 1.03411081e+01 1.07428023e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 123.0554192434131 2^p V(r_1,...,r_N) = 123.05541924341314 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 -3.29831505e+01 -2.52431206e+01 -7.84279059e+00 | -3.29831505e+01 -2.52431206e+01 -7.84279059e+00 1 3.21754680e+01 2.86354063e+01 -1.63121781e+01 | 3.21754680e+01 2.86354063e+01 -1.63121781e+01 2 2.87662307e+01 -1.73889281e+01 1.48768972e+01 | 2.87662307e+01 -1.73889281e+01 1.48768972e+01 3 -2.79585482e+01 1.39966424e+01 9.27807150e+00 | -2.79585482e+01 1.39966424e+01 9.27807150e+00 4 -3.29831505e+01 -2.52431206e+01 -7.84279059e+00 | -3.29831505e+01 -2.52431206e+01 -7.84279059e+00 5 3.21754680e+01 2.86354063e+01 -1.63121781e+01 | 3.21754680e+01 2.86354063e+01 -1.63121781e+01 6 2.87662307e+01 -1.73889281e+01 1.48768972e+01 | 2.87662307e+01 -1.73889281e+01 1.48768972e+01 7 -2.79585482e+01 1.39966424e+01 9.27807150e+00 | -2.79585482e+01 1.39966424e+01 9.27807150e+00 8 -3.29831505e+01 -2.52431206e+01 -7.84279059e+00 | -3.29831505e+01 -2.52431206e+01 -7.84279059e+00 9 3.21754680e+01 2.86354063e+01 -1.63121781e+01 | 3.21754680e+01 2.86354063e+01 -1.63121781e+01 10 2.87662307e+01 -1.73889281e+01 1.48768972e+01 | 2.87662307e+01 -1.73889281e+01 1.48768972e+01 11 -2.79585482e+01 1.39966424e+01 9.27807150e+00 | -2.79585482e+01 1.39966424e+01 9.27807150e+00 12 -3.29831505e+01 -2.52431206e+01 -7.84279059e+00 | -3.29831505e+01 -2.52431206e+01 -7.84279059e+00 13 3.21754680e+01 2.86354063e+01 -1.63121781e+01 | 3.21754680e+01 2.86354063e+01 -1.63121781e+01 14 2.87662307e+01 -1.73889281e+01 1.48768972e+01 | 2.87662307e+01 -1.73889281e+01 1.48768972e+01 15 -2.79585482e+01 1.39966424e+01 9.27807150e+00 | -2.79585482e+01 1.39966424e+01 9.27807150e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 55.84987660860119 2^p V(r_1,...,r_N) = 55.84987660860118 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 -2.26256267e+01 -1.33776626e+01 -2.91265271e+01 | -2.26256267e+01 -1.33776626e+01 -2.91265271e+01 1 3.01346520e+01 5.05135516e+00 -2.62051816e+01 | 3.01346520e+01 5.05135516e+00 -2.62051816e+01 2 2.11724339e+01 -5.26161710e+00 2.19429071e+01 | 2.11724339e+01 -5.26161710e+00 2.19429071e+01 3 -2.86814592e+01 1.35879245e+01 3.33888016e+01 | -2.86814592e+01 1.35879245e+01 3.33888016e+01 4 -2.26256267e+01 -1.33776626e+01 -2.91265271e+01 | -2.26256267e+01 -1.33776626e+01 -2.91265271e+01 5 3.01346520e+01 5.05135516e+00 -2.62051816e+01 | 3.01346520e+01 5.05135516e+00 -2.62051816e+01 6 2.11724339e+01 -5.26161710e+00 2.19429071e+01 | 2.11724339e+01 -5.26161710e+00 2.19429071e+01 7 -2.86814592e+01 1.35879245e+01 3.33888016e+01 | -2.86814592e+01 1.35879245e+01 3.33888016e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 82.97647943786922 2^p V(r_1,...,r_N) = 82.97647943786917 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 -2.54966799e+01 -3.15589814e+01 1.51873112e+01 | -2.54966799e+01 -3.15589814e+01 1.51873112e+01 1 2.94873946e+01 2.45829611e+01 8.32119536e+00 | 2.94873946e+01 2.45829611e+01 8.32119536e+00 2 5.02081497e+01 -4.11851989e+01 -1.64837652e+01 | 5.02081497e+01 -4.11851989e+01 -1.64837652e+01 3 -5.41988644e+01 4.81612191e+01 -7.02474141e+00 | -5.41988644e+01 4.81612191e+01 -7.02474141e+00 4 -2.54966799e+01 -3.15589814e+01 1.51873112e+01 | -2.54966799e+01 -3.15589814e+01 1.51873112e+01 5 2.94873946e+01 2.45829611e+01 8.32119536e+00 | 2.94873946e+01 2.45829611e+01 8.32119536e+00 6 5.02081497e+01 -4.11851989e+01 -1.64837652e+01 | 5.02081497e+01 -4.11851989e+01 -1.64837652e+01 7 -5.41988644e+01 4.81612191e+01 -7.02474141e+00 | -5.41988644e+01 4.81612191e+01 -7.02474141e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTT (Configuration in file "config-N-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)) = 248.8491296481838 2^p V(r_1,...,r_N) = 248.8491296481838 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 3.37527628e+01 1.82672022e+01 -1.97863682e+01 | 3.37527628e+01 1.82672022e+01 -1.97863682e+01 1 -1.86441743e+01 -3.37460438e-01 2.90989152e+01 | -1.86441743e+01 -3.37460438e-01 2.90989152e+01 2 -1.33645879e+01 -4.36501996e+00 2.84413947e+00 | -1.33645879e+01 -4.36501996e+00 2.84413947e+00 3 -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 | -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 4 3.37527628e+01 1.82672022e+01 -1.97863682e+01 | 3.37527628e+01 1.82672022e+01 -1.97863682e+01 5 -1.86441743e+01 -3.37460438e-01 2.90989152e+01 | -1.86441743e+01 -3.37460438e-01 2.90989152e+01 6 -1.33645879e+01 -4.36501996e+00 2.84413947e+00 | -1.33645879e+01 -4.36501996e+00 2.84413947e+00 7 -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 | -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 8 3.37527628e+01 1.82672022e+01 -1.97863682e+01 | 3.37527628e+01 1.82672022e+01 -1.97863682e+01 9 -1.86441743e+01 -3.37460438e-01 2.90989152e+01 | -1.86441743e+01 -3.37460438e-01 2.90989152e+01 10 -1.33645879e+01 -4.36501996e+00 2.84413947e+00 | -1.33645879e+01 -4.36501996e+00 2.84413947e+00 11 -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 | -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 12 3.37527628e+01 1.82672022e+01 -1.97863682e+01 | 3.37527628e+01 1.82672022e+01 -1.97863682e+01 13 -1.86441743e+01 -3.37460438e-01 2.90989152e+01 | -1.86441743e+01 -3.37460438e-01 2.90989152e+01 14 -1.33645879e+01 -4.36501996e+00 2.84413947e+00 | -1.33645879e+01 -4.36501996e+00 2.84413947e+00 15 -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 | -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 16 3.37527628e+01 1.82672022e+01 -1.97863682e+01 | 3.37527628e+01 1.82672022e+01 -1.97863682e+01 17 -1.86441743e+01 -3.37460438e-01 2.90989152e+01 | -1.86441743e+01 -3.37460438e-01 2.90989152e+01 18 -1.33645879e+01 -4.36501996e+00 2.84413947e+00 | -1.33645879e+01 -4.36501996e+00 2.84413947e+00 19 -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 | -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 20 3.37527628e+01 1.82672022e+01 -1.97863682e+01 | 3.37527628e+01 1.82672022e+01 -1.97863682e+01 21 -1.86441743e+01 -3.37460438e-01 2.90989152e+01 | -1.86441743e+01 -3.37460438e-01 2.90989152e+01 22 -1.33645879e+01 -4.36501996e+00 2.84413947e+00 | -1.33645879e+01 -4.36501996e+00 2.84413947e+00 23 -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 | -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 24 3.37527628e+01 1.82672022e+01 -1.97863682e+01 | 3.37527628e+01 1.82672022e+01 -1.97863682e+01 25 -1.86441743e+01 -3.37460438e-01 2.90989152e+01 | -1.86441743e+01 -3.37460438e-01 2.90989152e+01 26 -1.33645879e+01 -4.36501996e+00 2.84413947e+00 | -1.33645879e+01 -4.36501996e+00 2.84413947e+00 27 -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 | -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 28 3.37527628e+01 1.82672022e+01 -1.97863682e+01 | 3.37527628e+01 1.82672022e+01 -1.97863682e+01 29 -1.86441743e+01 -3.37460438e-01 2.90989152e+01 | -1.86441743e+01 -3.37460438e-01 2.90989152e+01 30 -1.33645879e+01 -4.36501996e+00 2.84413947e+00 | -1.33645879e+01 -4.36501996e+00 2.84413947e+00 31 -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 | -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTF (Configuration in file "config-N-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)) = 106.18466146742259 2^p V(r_1,...,r_N) = 106.1846614674226 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 6.86202097e+00 2.15219734e+01 1.18091169e+01 | 6.86202097e+00 2.15219734e+01 1.18091169e+01 1 8.84385029e+00 -2.11762132e+01 1.67444342e+00 | 8.84385029e+00 -2.11762132e+01 1.67444342e+00 2 -1.40655271e+01 -5.68199960e+00 -7.63241184e+00 | -1.40655271e+01 -5.68199960e+00 -7.63241184e+00 3 -1.64034417e+00 5.33623940e+00 -5.85114851e+00 | -1.64034417e+00 5.33623940e+00 -5.85114851e+00 4 6.86202097e+00 2.15219734e+01 1.18091169e+01 | 6.86202097e+00 2.15219734e+01 1.18091169e+01 5 8.84385029e+00 -2.11762132e+01 1.67444342e+00 | 8.84385029e+00 -2.11762132e+01 1.67444342e+00 6 -1.40655271e+01 -5.68199960e+00 -7.63241184e+00 | -1.40655271e+01 -5.68199960e+00 -7.63241184e+00 7 -1.64034417e+00 5.33623940e+00 -5.85114851e+00 | -1.64034417e+00 5.33623940e+00 -5.85114851e+00 8 6.86202097e+00 2.15219734e+01 1.18091169e+01 | 6.86202097e+00 2.15219734e+01 1.18091169e+01 9 8.84385029e+00 -2.11762132e+01 1.67444342e+00 | 8.84385029e+00 -2.11762132e+01 1.67444342e+00 10 -1.40655271e+01 -5.68199960e+00 -7.63241184e+00 | -1.40655271e+01 -5.68199960e+00 -7.63241184e+00 11 -1.64034417e+00 5.33623940e+00 -5.85114851e+00 | -1.64034417e+00 5.33623940e+00 -5.85114851e+00 12 6.86202097e+00 2.15219734e+01 1.18091169e+01 | 6.86202097e+00 2.15219734e+01 1.18091169e+01 13 8.84385029e+00 -2.11762132e+01 1.67444342e+00 | 8.84385029e+00 -2.11762132e+01 1.67444342e+00 14 -1.40655271e+01 -5.68199960e+00 -7.63241184e+00 | -1.40655271e+01 -5.68199960e+00 -7.63241184e+00 15 -1.64034417e+00 5.33623940e+00 -5.85114851e+00 | -1.64034417e+00 5.33623940e+00 -5.85114851e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFT (Configuration in file "config-N-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)) = 76.45325124207969 2^p V(r_1,...,r_N) = 76.4532512420798 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 1.06416217e+01 8.89837829e+00 2.12773415e+01 | 1.06416217e+01 8.89837829e+00 2.12773415e+01 1 1.09753211e+01 -2.17079463e+01 -3.70271790e+01 | 1.09753211e+01 -2.17079463e+01 -3.70271790e+01 2 -2.02367338e+01 3.17528617e-01 1.34015031e+01 | -2.02367338e+01 3.17528617e-01 1.34015031e+01 3 -1.38020903e+00 1.24920394e+01 2.34833430e+00 | -1.38020903e+00 1.24920394e+01 2.34833430e+00 4 1.06416217e+01 8.89837829e+00 2.12773415e+01 | 1.06416217e+01 8.89837829e+00 2.12773415e+01 5 1.09753211e+01 -2.17079463e+01 -3.70271790e+01 | 1.09753211e+01 -2.17079463e+01 -3.70271790e+01 6 -2.02367338e+01 3.17528617e-01 1.34015031e+01 | -2.02367338e+01 3.17528617e-01 1.34015031e+01 7 -1.38020903e+00 1.24920394e+01 2.34833430e+00 | -1.38020903e+00 1.24920394e+01 2.34833430e+00 8 1.06416217e+01 8.89837829e+00 2.12773415e+01 | 1.06416217e+01 8.89837829e+00 2.12773415e+01 9 1.09753211e+01 -2.17079463e+01 -3.70271790e+01 | 1.09753211e+01 -2.17079463e+01 -3.70271790e+01 10 -2.02367338e+01 3.17528617e-01 1.34015031e+01 | -2.02367338e+01 3.17528617e-01 1.34015031e+01 11 -1.38020903e+00 1.24920394e+01 2.34833430e+00 | -1.38020903e+00 1.24920394e+01 2.34833430e+00 12 1.06416217e+01 8.89837829e+00 2.12773415e+01 | 1.06416217e+01 8.89837829e+00 2.12773415e+01 13 1.09753211e+01 -2.17079463e+01 -3.70271790e+01 | 1.09753211e+01 -2.17079463e+01 -3.70271790e+01 14 -2.02367338e+01 3.17528617e-01 1.34015031e+01 | -2.02367338e+01 3.17528617e-01 1.34015031e+01 15 -1.38020903e+00 1.24920394e+01 2.34833430e+00 | -1.38020903e+00 1.24920394e+01 2.34833430e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFF (Configuration in file "config-N-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)) = 20.50740841521649 2^p V(r_1,...,r_N) = 20.50740841521649 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 1.37601815e+01 3.44459409e+00 7.10921619e+00 | 1.37601815e+01 3.44459409e+00 7.10921619e+00 1 -1.81323172e+01 9.93073616e+00 -1.23780505e+01 | -1.81323172e+01 9.93073616e+00 -1.23780505e+01 2 -9.08435435e+00 -8.29919276e+00 6.64949178e+00 | -9.08435435e+00 -8.29919276e+00 6.64949178e+00 3 1.34564900e+01 -5.07613748e+00 -1.38065745e+00 | 1.34564900e+01 -5.07613748e+00 -1.38065745e+00 4 1.37601815e+01 3.44459409e+00 7.10921619e+00 | 1.37601815e+01 3.44459409e+00 7.10921619e+00 5 -1.81323172e+01 9.93073616e+00 -1.23780505e+01 | -1.81323172e+01 9.93073616e+00 -1.23780505e+01 6 -9.08435435e+00 -8.29919276e+00 6.64949178e+00 | -9.08435435e+00 -8.29919276e+00 6.64949178e+00 7 1.34564900e+01 -5.07613748e+00 -1.38065745e+00 | 1.34564900e+01 -5.07613748e+00 -1.38065745e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTT (Configuration in file "config-N-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)) = 86.39239482991096 2^p V(r_1,...,r_N) = 86.39239482991093 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 -1.26233420e+01 -6.97045533e+00 1.51602270e+01 | -1.26233420e+01 -6.97045533e+00 1.51602270e+01 1 2.59438024e+01 -8.83766406e+00 3.76731547e-01 | 2.59438024e+01 -8.83766406e+00 3.76731547e-01 2 -4.50045301e+00 3.55980073e+01 -3.00570368e+00 | -4.50045301e+00 3.55980073e+01 -3.00570368e+00 3 -8.82000737e+00 -1.97898879e+01 -1.25312549e+01 | -8.82000737e+00 -1.97898879e+01 -1.25312549e+01 4 -1.26233420e+01 -6.97045533e+00 1.51602270e+01 | -1.26233420e+01 -6.97045533e+00 1.51602270e+01 5 2.59438024e+01 -8.83766406e+00 3.76731547e-01 | 2.59438024e+01 -8.83766406e+00 3.76731547e-01 6 -4.50045301e+00 3.55980073e+01 -3.00570368e+00 | -4.50045301e+00 3.55980073e+01 -3.00570368e+00 7 -8.82000737e+00 -1.97898879e+01 -1.25312549e+01 | -8.82000737e+00 -1.97898879e+01 -1.25312549e+01 8 -1.26233420e+01 -6.97045533e+00 1.51602270e+01 | -1.26233420e+01 -6.97045533e+00 1.51602270e+01 9 2.59438024e+01 -8.83766406e+00 3.76731547e-01 | 2.59438024e+01 -8.83766406e+00 3.76731547e-01 10 -4.50045301e+00 3.55980073e+01 -3.00570368e+00 | -4.50045301e+00 3.55980073e+01 -3.00570368e+00 11 -8.82000737e+00 -1.97898879e+01 -1.25312549e+01 | -8.82000737e+00 -1.97898879e+01 -1.25312549e+01 12 -1.26233420e+01 -6.97045533e+00 1.51602270e+01 | -1.26233420e+01 -6.97045533e+00 1.51602270e+01 13 2.59438024e+01 -8.83766406e+00 3.76731547e-01 | 2.59438024e+01 -8.83766406e+00 3.76731547e-01 14 -4.50045301e+00 3.55980073e+01 -3.00570368e+00 | -4.50045301e+00 3.55980073e+01 -3.00570368e+00 15 -8.82000737e+00 -1.97898879e+01 -1.25312549e+01 | -8.82000737e+00 -1.97898879e+01 -1.25312549e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTF (Configuration in file "config-N-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)) = 19.607699400782526 2^p V(r_1,...,r_N) = 19.60769940078252 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 3.55619446e+00 -6.20364228e+00 -2.14579494e+01 | 3.55619446e+00 -6.20364228e+00 -2.14579494e+01 1 -4.10285426e+00 1.63254518e+01 2.70998445e+00 | -4.10285426e+00 1.63254518e+01 2.70998445e+00 2 -3.52457786e+00 -1.19503880e+01 -9.04695438e+00 | -3.52457786e+00 -1.19503880e+01 -9.04695438e+00 3 4.07123766e+00 1.82857857e+00 2.77949194e+01 | 4.07123766e+00 1.82857857e+00 2.77949194e+01 4 3.55619446e+00 -6.20364228e+00 -2.14579494e+01 | 3.55619446e+00 -6.20364228e+00 -2.14579494e+01 5 -4.10285426e+00 1.63254518e+01 2.70998445e+00 | -4.10285426e+00 1.63254518e+01 2.70998445e+00 6 -3.52457786e+00 -1.19503880e+01 -9.04695438e+00 | -3.52457786e+00 -1.19503880e+01 -9.04695438e+00 7 4.07123766e+00 1.82857857e+00 2.77949194e+01 | 4.07123766e+00 1.82857857e+00 2.77949194e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FFT (Configuration in file "config-N-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)) = 31.52580910061318 2^p V(r_1,...,r_N) = 31.52580910061319 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 -1.50907007e+01 3.54952610e+00 -2.02133363e+00 | -1.50907007e+01 3.54952610e+00 -2.02133363e+00 1 7.57266746e+00 1.13425473e+01 8.21410188e+00 | 7.57266746e+00 1.13425473e+01 8.21410188e+00 2 5.02432756e+00 -1.81355598e+00 7.49194737e+00 | 5.02432756e+00 -1.81355598e+00 7.49194737e+00 3 2.49370565e+00 -1.30785175e+01 -1.36847156e+01 | 2.49370565e+00 -1.30785175e+01 -1.36847156e+01 4 -1.50907007e+01 3.54952610e+00 -2.02133363e+00 | -1.50907007e+01 3.54952610e+00 -2.02133363e+00 5 7.57266746e+00 1.13425473e+01 8.21410188e+00 | 7.57266746e+00 1.13425473e+01 8.21410188e+00 6 5.02432756e+00 -1.81355598e+00 7.49194737e+00 | 5.02432756e+00 -1.81355598e+00 7.49194737e+00 7 2.49370565e+00 -1.30785175e+01 -1.36847156e+01 | 2.49370565e+00 -1.30785175e+01 -1.36847156e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 499.20800063223123 2^p V(r_1,...,r_N) = 499.2080006322316 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 -6.82174489e+00 8.61968765e+00 2.67188460e+01 | -6.82174489e+00 8.61968765e+00 2.67188460e+01 1 -1.08609482e+00 1.20429623e+01 -1.13660902e+01 | -1.08609482e+00 1.20429623e+01 -1.13660902e+01 2 4.53333709e+01 3.46485956e+01 -6.05155462e+00 | 4.53333709e+01 3.46485956e+01 -6.05155462e+00 3 -3.74255312e+01 -5.53112455e+01 -9.30120124e+00 | -3.74255312e+01 -5.53112455e+01 -9.30120124e+00 4 -6.82174489e+00 8.61968765e+00 2.67188460e+01 | -6.82174489e+00 8.61968765e+00 2.67188460e+01 5 -1.08609482e+00 1.20429623e+01 -1.13660902e+01 | -1.08609482e+00 1.20429623e+01 -1.13660902e+01 6 4.53333709e+01 3.46485956e+01 -6.05155462e+00 | 4.53333709e+01 3.46485956e+01 -6.05155462e+00 7 -3.74255312e+01 -5.53112455e+01 -9.30120124e+00 | -3.74255312e+01 -5.53112455e+01 -9.30120124e+00 8 -6.82174489e+00 8.61968765e+00 2.67188460e+01 | -6.82174489e+00 8.61968765e+00 2.67188460e+01 9 -1.08609482e+00 1.20429623e+01 -1.13660902e+01 | -1.08609482e+00 1.20429623e+01 -1.13660902e+01 10 4.53333709e+01 3.46485956e+01 -6.05155462e+00 | 4.53333709e+01 3.46485956e+01 -6.05155462e+00 11 -3.74255312e+01 -5.53112455e+01 -9.30120124e+00 | -3.74255312e+01 -5.53112455e+01 -9.30120124e+00 12 -6.82174489e+00 8.61968765e+00 2.67188460e+01 | -6.82174489e+00 8.61968765e+00 2.67188460e+01 13 -1.08609482e+00 1.20429623e+01 -1.13660902e+01 | -1.08609482e+00 1.20429623e+01 -1.13660902e+01 14 4.53333709e+01 3.46485956e+01 -6.05155462e+00 | 4.53333709e+01 3.46485956e+01 -6.05155462e+00 15 -3.74255312e+01 -5.53112455e+01 -9.30120124e+00 | -3.74255312e+01 -5.53112455e+01 -9.30120124e+00 16 -6.82174489e+00 8.61968765e+00 2.67188460e+01 | -6.82174489e+00 8.61968765e+00 2.67188460e+01 17 -1.08609482e+00 1.20429623e+01 -1.13660902e+01 | -1.08609482e+00 1.20429623e+01 -1.13660902e+01 18 4.53333709e+01 3.46485956e+01 -6.05155462e+00 | 4.53333709e+01 3.46485956e+01 -6.05155462e+00 19 -3.74255312e+01 -5.53112455e+01 -9.30120124e+00 | -3.74255312e+01 -5.53112455e+01 -9.30120124e+00 20 -6.82174489e+00 8.61968765e+00 2.67188460e+01 | -6.82174489e+00 8.61968765e+00 2.67188460e+01 21 -1.08609482e+00 1.20429623e+01 -1.13660902e+01 | -1.08609482e+00 1.20429623e+01 -1.13660902e+01 22 4.53333709e+01 3.46485956e+01 -6.05155462e+00 | 4.53333709e+01 3.46485956e+01 -6.05155462e+00 23 -3.74255312e+01 -5.53112455e+01 -9.30120124e+00 | -3.74255312e+01 -5.53112455e+01 -9.30120124e+00 24 -6.82174489e+00 8.61968765e+00 2.67188460e+01 | -6.82174489e+00 8.61968765e+00 2.67188460e+01 25 -1.08609482e+00 1.20429623e+01 -1.13660902e+01 | -1.08609482e+00 1.20429623e+01 -1.13660902e+01 26 4.53333709e+01 3.46485956e+01 -6.05155462e+00 | 4.53333709e+01 3.46485956e+01 -6.05155462e+00 27 -3.74255312e+01 -5.53112455e+01 -9.30120124e+00 | -3.74255312e+01 -5.53112455e+01 -9.30120124e+00 28 -6.82174489e+00 8.61968765e+00 2.67188460e+01 | -6.82174489e+00 8.61968765e+00 2.67188460e+01 29 -1.08609482e+00 1.20429623e+01 -1.13660902e+01 | -1.08609482e+00 1.20429623e+01 -1.13660902e+01 30 4.53333709e+01 3.46485956e+01 -6.05155462e+00 | 4.53333709e+01 3.46485956e+01 -6.05155462e+00 31 -3.74255312e+01 -5.53112455e+01 -9.30120124e+00 | -3.74255312e+01 -5.53112455e+01 -9.30120124e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTF (Configuration in file "config-Ti-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 160.044201146521 2^p V(r_1,...,r_N) = 160.044201146521 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 -6.96889404e+00 5.67023848e+00 -4.73996562e+01 | -6.96889404e+00 5.67023848e+00 -4.73996562e+01 1 -6.80188963e+00 -1.70590009e+01 -4.50450274e+01 | -6.80188963e+00 -1.70590009e+01 -4.50450274e+01 2 1.40936257e+01 -8.14729806e-01 5.69601762e+01 | 1.40936257e+01 -8.14729806e-01 5.69601762e+01 3 -3.22841997e-01 1.22034922e+01 3.54845075e+01 | -3.22841997e-01 1.22034922e+01 3.54845075e+01 4 -6.96889404e+00 5.67023848e+00 -4.73996562e+01 | -6.96889404e+00 5.67023848e+00 -4.73996562e+01 5 -6.80188963e+00 -1.70590009e+01 -4.50450274e+01 | -6.80188963e+00 -1.70590009e+01 -4.50450274e+01 6 1.40936257e+01 -8.14729806e-01 5.69601762e+01 | 1.40936257e+01 -8.14729806e-01 5.69601762e+01 7 -3.22841997e-01 1.22034922e+01 3.54845075e+01 | -3.22841997e-01 1.22034922e+01 3.54845075e+01 8 -6.96889404e+00 5.67023848e+00 -4.73996562e+01 | -6.96889404e+00 5.67023848e+00 -4.73996562e+01 9 -6.80188963e+00 -1.70590009e+01 -4.50450274e+01 | -6.80188963e+00 -1.70590009e+01 -4.50450274e+01 10 1.40936257e+01 -8.14729806e-01 5.69601762e+01 | 1.40936257e+01 -8.14729806e-01 5.69601762e+01 11 -3.22841997e-01 1.22034922e+01 3.54845075e+01 | -3.22841997e-01 1.22034922e+01 3.54845075e+01 12 -6.96889404e+00 5.67023848e+00 -4.73996562e+01 | -6.96889404e+00 5.67023848e+00 -4.73996562e+01 13 -6.80188963e+00 -1.70590009e+01 -4.50450274e+01 | -6.80188963e+00 -1.70590009e+01 -4.50450274e+01 14 1.40936257e+01 -8.14729806e-01 5.69601762e+01 | 1.40936257e+01 -8.14729806e-01 5.69601762e+01 15 -3.22841997e-01 1.22034922e+01 3.54845075e+01 | -3.22841997e-01 1.22034922e+01 3.54845075e+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)) = 122.95053609367706 2^p V(r_1,...,r_N) = 122.95053609367717 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 -2.51960552e+01 -2.52824682e+01 2.36022529e+01 | -2.51960552e+01 -2.52824682e+01 2.36022529e+01 1 2.58407237e+01 2.53617833e+01 -1.22902924e+01 | 2.58407237e+01 2.53617833e+01 -1.22902924e+01 2 3.42502771e+01 -3.44849591e+01 -2.20521976e+01 | 3.42502771e+01 -3.44849591e+01 -2.20521976e+01 3 -3.48949456e+01 3.44056440e+01 1.07402371e+01 | -3.48949456e+01 3.44056440e+01 1.07402371e+01 4 -2.51960552e+01 -2.52824682e+01 2.36022529e+01 | -2.51960552e+01 -2.52824682e+01 2.36022529e+01 5 2.58407237e+01 2.53617833e+01 -1.22902924e+01 | 2.58407237e+01 2.53617833e+01 -1.22902924e+01 6 3.42502771e+01 -3.44849591e+01 -2.20521976e+01 | 3.42502771e+01 -3.44849591e+01 -2.20521976e+01 7 -3.48949456e+01 3.44056440e+01 1.07402371e+01 | -3.48949456e+01 3.44056440e+01 1.07402371e+01 8 -2.51960552e+01 -2.52824682e+01 2.36022529e+01 | -2.51960552e+01 -2.52824682e+01 2.36022529e+01 9 2.58407237e+01 2.53617833e+01 -1.22902924e+01 | 2.58407237e+01 2.53617833e+01 -1.22902924e+01 10 3.42502771e+01 -3.44849591e+01 -2.20521976e+01 | 3.42502771e+01 -3.44849591e+01 -2.20521976e+01 11 -3.48949456e+01 3.44056440e+01 1.07402371e+01 | -3.48949456e+01 3.44056440e+01 1.07402371e+01 12 -2.51960552e+01 -2.52824682e+01 2.36022529e+01 | -2.51960552e+01 -2.52824682e+01 2.36022529e+01 13 2.58407237e+01 2.53617833e+01 -1.22902924e+01 | 2.58407237e+01 2.53617833e+01 -1.22902924e+01 14 3.42502771e+01 -3.44849591e+01 -2.20521976e+01 | 3.42502771e+01 -3.44849591e+01 -2.20521976e+01 15 -3.48949456e+01 3.44056440e+01 1.07402371e+01 | -3.48949456e+01 3.44056440e+01 1.07402371e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 62.082413474876084 2^p V(r_1,...,r_N) = 62.08241347487611 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 -1.33793799e+01 -2.82277605e+01 -4.34291645e+01 | -1.33793799e+01 -2.82277605e+01 -4.34291645e+01 1 -1.57461276e+01 3.62683881e+01 -4.41777824e+01 | -1.57461276e+01 3.62683881e+01 -4.41777824e+01 2 5.05628970e+00 -3.73222357e+01 4.20316411e+01 | 5.05628970e+00 -3.73222357e+01 4.20316411e+01 3 2.40692178e+01 2.92816082e+01 4.55753058e+01 | 2.40692178e+01 2.92816082e+01 4.55753058e+01 4 -1.33793799e+01 -2.82277605e+01 -4.34291645e+01 | -1.33793799e+01 -2.82277605e+01 -4.34291645e+01 5 -1.57461276e+01 3.62683881e+01 -4.41777824e+01 | -1.57461276e+01 3.62683881e+01 -4.41777824e+01 6 5.05628970e+00 -3.73222357e+01 4.20316411e+01 | 5.05628970e+00 -3.73222357e+01 4.20316411e+01 7 2.40692178e+01 2.92816082e+01 4.55753058e+01 | 2.40692178e+01 2.92816082e+01 4.55753058e+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)) = 126.67053349882354 2^p V(r_1,...,r_N) = 126.67053349882347 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 -3.10179383e+01 -5.05360245e+00 2.10833851e+01 | -3.10179383e+01 -5.05360245e+00 2.10833851e+01 1 4.03399234e+01 -1.74684736e+01 2.56673918e+01 | 4.03399234e+01 -1.74684736e+01 2.56673918e+01 2 3.00755902e+01 1.61833465e+01 -1.40012381e+01 | 3.00755902e+01 1.61833465e+01 -1.40012381e+01 3 -3.93975754e+01 6.33872952e+00 -3.27495388e+01 | -3.93975754e+01 6.33872952e+00 -3.27495388e+01 4 -3.10179383e+01 -5.05360245e+00 2.10833851e+01 | -3.10179383e+01 -5.05360245e+00 2.10833851e+01 5 4.03399234e+01 -1.74684736e+01 2.56673918e+01 | 4.03399234e+01 -1.74684736e+01 2.56673918e+01 6 3.00755902e+01 1.61833465e+01 -1.40012381e+01 | 3.00755902e+01 1.61833465e+01 -1.40012381e+01 7 -3.93975754e+01 6.33872952e+00 -3.27495388e+01 | -3.93975754e+01 6.33872952e+00 -3.27495388e+01 8 -3.10179383e+01 -5.05360245e+00 2.10833851e+01 | -3.10179383e+01 -5.05360245e+00 2.10833851e+01 9 4.03399234e+01 -1.74684736e+01 2.56673918e+01 | 4.03399234e+01 -1.74684736e+01 2.56673918e+01 10 3.00755902e+01 1.61833465e+01 -1.40012381e+01 | 3.00755902e+01 1.61833465e+01 -1.40012381e+01 11 -3.93975754e+01 6.33872952e+00 -3.27495388e+01 | -3.93975754e+01 6.33872952e+00 -3.27495388e+01 12 -3.10179383e+01 -5.05360245e+00 2.10833851e+01 | -3.10179383e+01 -5.05360245e+00 2.10833851e+01 13 4.03399234e+01 -1.74684736e+01 2.56673918e+01 | 4.03399234e+01 -1.74684736e+01 2.56673918e+01 14 3.00755902e+01 1.61833465e+01 -1.40012381e+01 | 3.00755902e+01 1.61833465e+01 -1.40012381e+01 15 -3.93975754e+01 6.33872952e+00 -3.27495388e+01 | -3.93975754e+01 6.33872952e+00 -3.27495388e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 101.1356012122635 2^p V(r_1,...,r_N) = 101.13560121226351 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 -5.50234269e+01 -3.98980953e+01 -4.78166382e+01 | -5.50234269e+01 -3.98980953e+01 -4.78166382e+01 1 6.17967014e+01 5.14001671e+01 -6.47218425e+01 | 6.17967014e+01 5.14001671e+01 -6.47218425e+01 2 3.47895114e+01 -3.55212882e+01 5.98347274e+01 | 3.47895114e+01 -3.55212882e+01 5.98347274e+01 3 -4.15627859e+01 2.40192163e+01 5.27037534e+01 | -4.15627859e+01 2.40192163e+01 5.27037534e+01 4 -5.50234269e+01 -3.98980953e+01 -4.78166382e+01 | -5.50234269e+01 -3.98980953e+01 -4.78166382e+01 5 6.17967014e+01 5.14001671e+01 -6.47218425e+01 | 6.17967014e+01 5.14001671e+01 -6.47218425e+01 6 3.47895114e+01 -3.55212882e+01 5.98347274e+01 | 3.47895114e+01 -3.55212882e+01 5.98347274e+01 7 -4.15627859e+01 2.40192163e+01 5.27037534e+01 | -4.15627859e+01 2.40192163e+01 5.27037534e+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)) = 78.89773033523053 2^p V(r_1,...,r_N) = 78.8977303352306 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 -5.55442740e+01 -3.70576501e+01 -1.12269757e+01 | -5.55442740e+01 -3.70576501e+01 -1.12269757e+01 1 5.34346441e+01 3.65172432e+01 2.19633015e+01 | 5.34346441e+01 3.65172432e+01 2.19633015e+01 2 5.00116014e+01 -2.76037831e+01 2.02545677e+01 | 5.00116014e+01 -2.76037831e+01 2.02545677e+01 3 -4.79019715e+01 2.81441901e+01 -3.09908935e+01 | -4.79019715e+01 2.81441901e+01 -3.09908935e+01 4 -5.55442740e+01 -3.70576501e+01 -1.12269757e+01 | -5.55442740e+01 -3.70576501e+01 -1.12269757e+01 5 5.34346441e+01 3.65172432e+01 2.19633015e+01 | 5.34346441e+01 3.65172432e+01 2.19633015e+01 6 5.00116014e+01 -2.76037831e+01 2.02545677e+01 | 5.00116014e+01 -2.76037831e+01 2.02545677e+01 7 -4.79019715e+01 2.81441901e+01 -3.09908935e+01 | -4.79019715e+01 2.81441901e+01 -3.09908935e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al N Ti, PBC = TTT (Configuration in file "config-AlNTi-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)) = 36.04306117216416 2^p V(r_1,...,r_N) = 36.04306117216416 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 -1.73365758e+01 3.48242972e+01 1.69175080e+01 | -1.73365758e+01 3.48242972e+01 1.69175080e+01 1 9.22689947e+00 -2.03029488e+01 4.64730849e+00 | 9.22689947e+00 -2.03029488e+01 4.64730849e+00 2 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 | 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 3 5.91042119e+00 -1.39321033e+01 -1.09341139e+01 | 5.91042119e+00 -1.39321033e+01 -1.09341139e+01 4 -1.73365758e+01 3.48242972e+01 1.69175080e+01 | -1.73365758e+01 3.48242972e+01 1.69175080e+01 5 9.22689947e+00 -2.03029488e+01 4.64730849e+00 | 9.22689947e+00 -2.03029488e+01 4.64730849e+00 6 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 | 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 7 5.91042119e+00 -1.39321033e+01 -1.09341139e+01 | 5.91042119e+00 -1.39321033e+01 -1.09341139e+01 8 -1.73365758e+01 3.48242972e+01 1.69175080e+01 | -1.73365758e+01 3.48242972e+01 1.69175080e+01 9 9.22689947e+00 -2.03029488e+01 4.64730849e+00 | 9.22689947e+00 -2.03029488e+01 4.64730849e+00 10 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 | 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 11 5.91042119e+00 -1.39321033e+01 -1.09341139e+01 | 5.91042119e+00 -1.39321033e+01 -1.09341139e+01 12 -1.73365758e+01 3.48242972e+01 1.69175080e+01 | -1.73365758e+01 3.48242972e+01 1.69175080e+01 13 9.22689947e+00 -2.03029488e+01 4.64730849e+00 | 9.22689947e+00 -2.03029488e+01 4.64730849e+00 14 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 | 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 15 5.91042119e+00 -1.39321033e+01 -1.09341139e+01 | 5.91042119e+00 -1.39321033e+01 -1.09341139e+01 16 -1.73365758e+01 3.48242972e+01 1.69175080e+01 | -1.73365758e+01 3.48242972e+01 1.69175080e+01 17 9.22689947e+00 -2.03029488e+01 4.64730849e+00 | 9.22689947e+00 -2.03029488e+01 4.64730849e+00 18 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 | 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 19 5.91042119e+00 -1.39321033e+01 -1.09341139e+01 | 5.91042119e+00 -1.39321033e+01 -1.09341139e+01 20 -1.73365758e+01 3.48242972e+01 1.69175080e+01 | -1.73365758e+01 3.48242972e+01 1.69175080e+01 21 9.22689947e+00 -2.03029488e+01 4.64730849e+00 | 9.22689947e+00 -2.03029488e+01 4.64730849e+00 22 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 | 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 23 5.91042119e+00 -1.39321033e+01 -1.09341139e+01 | 5.91042119e+00 -1.39321033e+01 -1.09341139e+01 24 -1.73365758e+01 3.48242972e+01 1.69175080e+01 | -1.73365758e+01 3.48242972e+01 1.69175080e+01 25 9.22689947e+00 -2.03029488e+01 4.64730849e+00 | 9.22689947e+00 -2.03029488e+01 4.64730849e+00 26 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 | 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 27 5.91042119e+00 -1.39321033e+01 -1.09341139e+01 | 5.91042119e+00 -1.39321033e+01 -1.09341139e+01 28 -1.73365758e+01 3.48242972e+01 1.69175080e+01 | -1.73365758e+01 3.48242972e+01 1.69175080e+01 29 9.22689947e+00 -2.03029488e+01 4.64730849e+00 | 9.22689947e+00 -2.03029488e+01 4.64730849e+00 30 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 | 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 31 5.91042119e+00 -1.39321033e+01 -1.09341139e+01 | 5.91042119e+00 -1.39321033e+01 -1.09341139e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al N Ti, PBC = TTF (Configuration in file "config-AlNTi-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)) = 70.95741752676442 2^p V(r_1,...,r_N) = 70.95741752676459 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 2.00848283e+01 -2.02772403e+01 -5.33242692e+01 | 2.00848283e+01 -2.02772403e+01 -5.33242692e+01 1 -1.12491845e+01 2.09080537e+01 -1.01979840e+01 | -1.12491845e+01 2.09080537e+01 -1.01979840e+01 2 -3.01201715e+00 -1.78064641e+01 3.62230245e+01 | -3.01201715e+00 -1.78064641e+01 3.62230245e+01 3 -5.82362667e+00 1.71756507e+01 2.72992287e+01 | -5.82362667e+00 1.71756507e+01 2.72992287e+01 4 2.00848283e+01 -2.02772403e+01 -5.33242692e+01 | 2.00848283e+01 -2.02772403e+01 -5.33242692e+01 5 -1.12491845e+01 2.09080537e+01 -1.01979840e+01 | -1.12491845e+01 2.09080537e+01 -1.01979840e+01 6 -3.01201715e+00 -1.78064641e+01 3.62230245e+01 | -3.01201715e+00 -1.78064641e+01 3.62230245e+01 7 -5.82362667e+00 1.71756507e+01 2.72992287e+01 | -5.82362667e+00 1.71756507e+01 2.72992287e+01 8 2.00848283e+01 -2.02772403e+01 -5.33242692e+01 | 2.00848283e+01 -2.02772403e+01 -5.33242692e+01 9 -1.12491845e+01 2.09080537e+01 -1.01979840e+01 | -1.12491845e+01 2.09080537e+01 -1.01979840e+01 10 -3.01201715e+00 -1.78064641e+01 3.62230245e+01 | -3.01201715e+00 -1.78064641e+01 3.62230245e+01 11 -5.82362667e+00 1.71756507e+01 2.72992287e+01 | -5.82362667e+00 1.71756507e+01 2.72992287e+01 12 2.00848283e+01 -2.02772403e+01 -5.33242692e+01 | 2.00848283e+01 -2.02772403e+01 -5.33242692e+01 13 -1.12491845e+01 2.09080537e+01 -1.01979840e+01 | -1.12491845e+01 2.09080537e+01 -1.01979840e+01 14 -3.01201715e+00 -1.78064641e+01 3.62230245e+01 | -3.01201715e+00 -1.78064641e+01 3.62230245e+01 15 -5.82362667e+00 1.71756507e+01 2.72992287e+01 | -5.82362667e+00 1.71756507e+01 2.72992287e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al N Ti, PBC = TFT (Configuration in file "config-AlNTi-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)) = 35.08927259260535 2^p V(r_1,...,r_N) = 35.089272592605326 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 5.03349203e+00 -6.54699432e+00 -5.88839120e-01 | 5.03349203e+00 -6.54699432e+00 -5.88839120e-01 1 -1.79771521e+01 3.29349107e+01 -3.33333114e+01 | -1.79771521e+01 3.29349107e+01 -3.33333114e+01 2 -1.63664387e+01 -6.01766347e+01 2.36292011e+01 | -1.63664387e+01 -6.01766347e+01 2.36292011e+01 3 2.93100988e+01 3.37887184e+01 1.02929494e+01 | 2.93100988e+01 3.37887184e+01 1.02929494e+01 4 5.03349203e+00 -6.54699432e+00 -5.88839120e-01 | 5.03349203e+00 -6.54699432e+00 -5.88839120e-01 5 -1.79771521e+01 3.29349107e+01 -3.33333114e+01 | -1.79771521e+01 3.29349107e+01 -3.33333114e+01 6 -1.63664387e+01 -6.01766347e+01 2.36292011e+01 | -1.63664387e+01 -6.01766347e+01 2.36292011e+01 7 2.93100988e+01 3.37887184e+01 1.02929494e+01 | 2.93100988e+01 3.37887184e+01 1.02929494e+01 8 5.03349203e+00 -6.54699432e+00 -5.88839120e-01 | 5.03349203e+00 -6.54699432e+00 -5.88839120e-01 9 -1.79771521e+01 3.29349107e+01 -3.33333114e+01 | -1.79771521e+01 3.29349107e+01 -3.33333114e+01 10 -1.63664387e+01 -6.01766347e+01 2.36292011e+01 | -1.63664387e+01 -6.01766347e+01 2.36292011e+01 11 2.93100988e+01 3.37887184e+01 1.02929494e+01 | 2.93100988e+01 3.37887184e+01 1.02929494e+01 12 5.03349203e+00 -6.54699432e+00 -5.88839120e-01 | 5.03349203e+00 -6.54699432e+00 -5.88839120e-01 13 -1.79771521e+01 3.29349107e+01 -3.33333114e+01 | -1.79771521e+01 3.29349107e+01 -3.33333114e+01 14 -1.63664387e+01 -6.01766347e+01 2.36292011e+01 | -1.63664387e+01 -6.01766347e+01 2.36292011e+01 15 2.93100988e+01 3.37887184e+01 1.02929494e+01 | 2.93100988e+01 3.37887184e+01 1.02929494e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al N Ti, PBC = TFF (Configuration in file "config-AlNTi-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)) = 7.426201594963939 2^p V(r_1,...,r_N) = 7.4262015949639535 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 1.22188240e+00 -1.82841050e+00 -2.41205984e+00 | 1.22188240e+00 -1.82841050e+00 -2.41205984e+00 1 1.36103290e+01 3.79448949e+00 -3.05146673e+01 | 1.36103290e+01 3.79448949e+00 -3.05146673e+01 2 1.56227066e+01 -3.08010378e+01 1.07995860e+01 | 1.56227066e+01 -3.08010378e+01 1.07995860e+01 3 -3.04549180e+01 2.88349588e+01 2.21271411e+01 | -3.04549180e+01 2.88349588e+01 2.21271411e+01 4 1.22188240e+00 -1.82841050e+00 -2.41205984e+00 | 1.22188240e+00 -1.82841050e+00 -2.41205984e+00 5 1.36103290e+01 3.79448949e+00 -3.05146673e+01 | 1.36103290e+01 3.79448949e+00 -3.05146673e+01 6 1.56227066e+01 -3.08010378e+01 1.07995860e+01 | 1.56227066e+01 -3.08010378e+01 1.07995860e+01 7 -3.04549180e+01 2.88349588e+01 2.21271411e+01 | -3.04549180e+01 2.88349588e+01 2.21271411e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al N Ti, PBC = FTT (Configuration in file "config-AlNTi-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)) = 20.11846296124498 2^p V(r_1,...,r_N) = 20.11846296124495 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 -3.32509916e+01 4.40520161e+00 -2.32982553e+01 | -3.32509916e+01 4.40520161e+00 -2.32982553e+01 1 6.21164238e+00 -3.28375281e+00 -9.41789816e+00 | 6.21164238e+00 -3.28375281e+00 -9.41789816e+00 2 5.12419981e+01 1.33496012e+01 2.07861795e+01 | 5.12419981e+01 1.33496012e+01 2.07861795e+01 3 -2.42026489e+01 -1.44710500e+01 1.19299740e+01 | -2.42026489e+01 -1.44710500e+01 1.19299740e+01 4 -3.32509916e+01 4.40520161e+00 -2.32982553e+01 | -3.32509916e+01 4.40520161e+00 -2.32982553e+01 5 6.21164238e+00 -3.28375281e+00 -9.41789816e+00 | 6.21164238e+00 -3.28375281e+00 -9.41789816e+00 6 5.12419981e+01 1.33496012e+01 2.07861795e+01 | 5.12419981e+01 1.33496012e+01 2.07861795e+01 7 -2.42026489e+01 -1.44710500e+01 1.19299740e+01 | -2.42026489e+01 -1.44710500e+01 1.19299740e+01 8 -3.32509916e+01 4.40520161e+00 -2.32982553e+01 | -3.32509916e+01 4.40520161e+00 -2.32982553e+01 9 6.21164238e+00 -3.28375281e+00 -9.41789816e+00 | 6.21164238e+00 -3.28375281e+00 -9.41789816e+00 10 5.12419981e+01 1.33496012e+01 2.07861795e+01 | 5.12419981e+01 1.33496012e+01 2.07861795e+01 11 -2.42026489e+01 -1.44710500e+01 1.19299740e+01 | -2.42026489e+01 -1.44710500e+01 1.19299740e+01 12 -3.32509916e+01 4.40520161e+00 -2.32982553e+01 | -3.32509916e+01 4.40520161e+00 -2.32982553e+01 13 6.21164238e+00 -3.28375281e+00 -9.41789816e+00 | 6.21164238e+00 -3.28375281e+00 -9.41789816e+00 14 5.12419981e+01 1.33496012e+01 2.07861795e+01 | 5.12419981e+01 1.33496012e+01 2.07861795e+01 15 -2.42026489e+01 -1.44710500e+01 1.19299740e+01 | -2.42026489e+01 -1.44710500e+01 1.19299740e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al N Ti, PBC = FTF (Configuration in file "config-AlNTi-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)) = 5.2393985407591215 2^p V(r_1,...,r_N) = 5.2393985407591375 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 -1.37125902e+01 -1.68104207e+01 -2.63375308e+01 | -1.37125902e+01 -1.68104207e+01 -2.63375308e+01 1 6.45544627e+00 1.29941023e+01 -1.41613901e+01 | 6.45544627e+00 1.29941023e+01 -1.41613901e+01 2 2.65520066e+01 -1.35451990e+01 1.61690052e+01 | 2.65520066e+01 -1.35451990e+01 1.61690052e+01 3 -1.92948626e+01 1.73615174e+01 2.43299157e+01 | -1.92948626e+01 1.73615174e+01 2.43299157e+01 4 -1.37125902e+01 -1.68104207e+01 -2.63375308e+01 | -1.37125902e+01 -1.68104207e+01 -2.63375308e+01 5 6.45544627e+00 1.29941023e+01 -1.41613901e+01 | 6.45544627e+00 1.29941023e+01 -1.41613901e+01 6 2.65520066e+01 -1.35451990e+01 1.61690052e+01 | 2.65520066e+01 -1.35451990e+01 1.61690052e+01 7 -1.92948626e+01 1.73615174e+01 2.43299157e+01 | -1.92948626e+01 1.73615174e+01 2.43299157e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al N Ti, PBC = FFT (Configuration in file "config-AlNTi-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)) = 52.14174347986059 2^p V(r_1,...,r_N) = 52.141743479860615 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 -9.50314266e+00 -1.04047359e+01 -5.69625267e+00 | -9.50314266e+00 -1.04047359e+01 -5.69625267e+00 1 2.11403943e+01 4.97135395e+01 4.85181248e+00 | 2.11403943e+01 4.97135395e+01 4.85181248e+00 2 4.20161504e+01 -7.41606184e+01 -5.10777468e+00 | 4.20161504e+01 -7.41606184e+01 -5.10777468e+00 3 -5.36534020e+01 3.48518147e+01 5.95221487e+00 | -5.36534020e+01 3.48518147e+01 5.95221487e+00 4 -9.50314266e+00 -1.04047359e+01 -5.69625267e+00 | -9.50314266e+00 -1.04047359e+01 -5.69625267e+00 5 2.11403943e+01 4.97135395e+01 4.85181248e+00 | 2.11403943e+01 4.97135395e+01 4.85181248e+00 6 4.20161504e+01 -7.41606184e+01 -5.10777468e+00 | 4.20161504e+01 -7.41606184e+01 -5.10777468e+00 7 -5.36534020e+01 3.48518147e+01 5.95221487e+00 | -5.36534020e+01 3.48518147e+01 5.95221487e+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. === Verification check vc-periodicity-support end (2022-11-30 10:16:19) ===