!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 Supported species : Br Cl Cs F I K Li Na Rb random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TTT (Configuration in file "config-Br-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)) = 4981.662364580567 2^p V(r_1,...,r_N) = 4981.662364580573 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 4.93902243e+01 -5.85447243e+01 -1.07081989e+01 | 4.93902243e+01 -5.85447243e+01 -1.07081989e+01 1 -7.58383279e+01 6.41028900e+01 1.42406043e+01 | -7.58383279e+01 6.41028900e+01 1.42406043e+01 2 -2.15857456e+01 -3.96965579e+01 -2.42464561e+01 | -2.15857456e+01 -3.96965579e+01 -2.42464561e+01 3 4.80338491e+01 3.41383922e+01 2.07140507e+01 | 4.80338491e+01 3.41383922e+01 2.07140507e+01 4 4.93902243e+01 -5.85447243e+01 -1.07081989e+01 | 4.93902243e+01 -5.85447243e+01 -1.07081989e+01 5 -7.58383279e+01 6.41028900e+01 1.42406043e+01 | -7.58383279e+01 6.41028900e+01 1.42406043e+01 6 -2.15857456e+01 -3.96965579e+01 -2.42464561e+01 | -2.15857456e+01 -3.96965579e+01 -2.42464561e+01 7 4.80338491e+01 3.41383922e+01 2.07140507e+01 | 4.80338491e+01 3.41383922e+01 2.07140507e+01 8 4.93902243e+01 -5.85447243e+01 -1.07081989e+01 | 4.93902243e+01 -5.85447243e+01 -1.07081989e+01 9 -7.58383279e+01 6.41028900e+01 1.42406043e+01 | -7.58383279e+01 6.41028900e+01 1.42406043e+01 10 -2.15857456e+01 -3.96965579e+01 -2.42464561e+01 | -2.15857456e+01 -3.96965579e+01 -2.42464561e+01 11 4.80338491e+01 3.41383922e+01 2.07140507e+01 | 4.80338491e+01 3.41383922e+01 2.07140507e+01 12 4.93902243e+01 -5.85447243e+01 -1.07081989e+01 | 4.93902243e+01 -5.85447243e+01 -1.07081989e+01 13 -7.58383279e+01 6.41028900e+01 1.42406043e+01 | -7.58383279e+01 6.41028900e+01 1.42406043e+01 14 -2.15857456e+01 -3.96965579e+01 -2.42464561e+01 | -2.15857456e+01 -3.96965579e+01 -2.42464561e+01 15 4.80338491e+01 3.41383922e+01 2.07140507e+01 | 4.80338491e+01 3.41383922e+01 2.07140507e+01 16 4.93902243e+01 -5.85447243e+01 -1.07081989e+01 | 4.93902243e+01 -5.85447243e+01 -1.07081989e+01 17 -7.58383279e+01 6.41028900e+01 1.42406043e+01 | -7.58383279e+01 6.41028900e+01 1.42406043e+01 18 -2.15857456e+01 -3.96965579e+01 -2.42464561e+01 | -2.15857456e+01 -3.96965579e+01 -2.42464561e+01 19 4.80338491e+01 3.41383922e+01 2.07140507e+01 | 4.80338491e+01 3.41383922e+01 2.07140507e+01 20 4.93902243e+01 -5.85447243e+01 -1.07081989e+01 | 4.93902243e+01 -5.85447243e+01 -1.07081989e+01 21 -7.58383279e+01 6.41028900e+01 1.42406043e+01 | -7.58383279e+01 6.41028900e+01 1.42406043e+01 22 -2.15857456e+01 -3.96965579e+01 -2.42464561e+01 | -2.15857456e+01 -3.96965579e+01 -2.42464561e+01 23 4.80338491e+01 3.41383922e+01 2.07140507e+01 | 4.80338491e+01 3.41383922e+01 2.07140507e+01 24 4.93902243e+01 -5.85447243e+01 -1.07081989e+01 | 4.93902243e+01 -5.85447243e+01 -1.07081989e+01 25 -7.58383279e+01 6.41028900e+01 1.42406043e+01 | -7.58383279e+01 6.41028900e+01 1.42406043e+01 26 -2.15857456e+01 -3.96965579e+01 -2.42464561e+01 | -2.15857456e+01 -3.96965579e+01 -2.42464561e+01 27 4.80338491e+01 3.41383922e+01 2.07140507e+01 | 4.80338491e+01 3.41383922e+01 2.07140507e+01 28 4.93902243e+01 -5.85447243e+01 -1.07081989e+01 | 4.93902243e+01 -5.85447243e+01 -1.07081989e+01 29 -7.58383279e+01 6.41028900e+01 1.42406043e+01 | -7.58383279e+01 6.41028900e+01 1.42406043e+01 30 -2.15857456e+01 -3.96965579e+01 -2.42464561e+01 | -2.15857456e+01 -3.96965579e+01 -2.42464561e+01 31 4.80338491e+01 3.41383922e+01 2.07140507e+01 | 4.80338491e+01 3.41383922e+01 2.07140507e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TTF (Configuration in file "config-Br-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)) = 1881.6875682054024 2^p V(r_1,...,r_N) = 1881.687568205396 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 4.39554591e+01 9.23253958e+01 -1.66953678e+02 | 4.39554591e+01 9.23253958e+01 -1.66953678e+02 1 -5.75588429e+01 -4.42247442e+01 -1.73163168e+02 | -5.75588429e+01 -4.42247442e+01 -1.73163168e+02 2 -4.70445641e+01 -3.29470175e+01 1.52533069e+02 | -4.70445641e+01 -3.29470175e+01 1.52533069e+02 3 6.06479480e+01 -1.51536340e+01 1.87583778e+02 | 6.06479480e+01 -1.51536340e+01 1.87583778e+02 4 4.39554591e+01 9.23253958e+01 -1.66953678e+02 | 4.39554591e+01 9.23253958e+01 -1.66953678e+02 5 -5.75588429e+01 -4.42247442e+01 -1.73163168e+02 | -5.75588429e+01 -4.42247442e+01 -1.73163168e+02 6 -4.70445641e+01 -3.29470175e+01 1.52533069e+02 | -4.70445641e+01 -3.29470175e+01 1.52533069e+02 7 6.06479480e+01 -1.51536340e+01 1.87583778e+02 | 6.06479480e+01 -1.51536340e+01 1.87583778e+02 8 4.39554591e+01 9.23253958e+01 -1.66953678e+02 | 4.39554591e+01 9.23253958e+01 -1.66953678e+02 9 -5.75588429e+01 -4.42247442e+01 -1.73163168e+02 | -5.75588429e+01 -4.42247442e+01 -1.73163168e+02 10 -4.70445641e+01 -3.29470175e+01 1.52533069e+02 | -4.70445641e+01 -3.29470175e+01 1.52533069e+02 11 6.06479480e+01 -1.51536340e+01 1.87583778e+02 | 6.06479480e+01 -1.51536340e+01 1.87583778e+02 12 4.39554591e+01 9.23253958e+01 -1.66953678e+02 | 4.39554591e+01 9.23253958e+01 -1.66953678e+02 13 -5.75588429e+01 -4.42247442e+01 -1.73163168e+02 | -5.75588429e+01 -4.42247442e+01 -1.73163168e+02 14 -4.70445641e+01 -3.29470175e+01 1.52533069e+02 | -4.70445641e+01 -3.29470175e+01 1.52533069e+02 15 6.06479480e+01 -1.51536340e+01 1.87583778e+02 | 6.06479480e+01 -1.51536340e+01 1.87583778e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TFT (Configuration in file "config-Br-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)) = 1915.3314302266945 2^p V(r_1,...,r_N) = 1915.3314302266876 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 5.12055927e+01 -1.65371218e+02 -4.92294668e+01 | 5.12055927e+01 -1.65371218e+02 -4.92294668e+01 1 -7.07201697e+01 1.80180174e+02 -2.79841803e+01 | -7.07201697e+01 1.80180174e+02 -2.79841803e+01 2 -6.30119280e+01 -1.80166535e+02 3.42872277e+01 | -6.30119280e+01 -1.80166535e+02 3.42872277e+01 3 8.25265049e+01 1.65357579e+02 4.29264193e+01 | 8.25265049e+01 1.65357579e+02 4.29264193e+01 4 5.12055927e+01 -1.65371218e+02 -4.92294668e+01 | 5.12055927e+01 -1.65371218e+02 -4.92294668e+01 5 -7.07201697e+01 1.80180174e+02 -2.79841803e+01 | -7.07201697e+01 1.80180174e+02 -2.79841803e+01 6 -6.30119280e+01 -1.80166535e+02 3.42872277e+01 | -6.30119280e+01 -1.80166535e+02 3.42872277e+01 7 8.25265049e+01 1.65357579e+02 4.29264193e+01 | 8.25265049e+01 1.65357579e+02 4.29264193e+01 8 5.12055927e+01 -1.65371218e+02 -4.92294668e+01 | 5.12055927e+01 -1.65371218e+02 -4.92294668e+01 9 -7.07201697e+01 1.80180174e+02 -2.79841803e+01 | -7.07201697e+01 1.80180174e+02 -2.79841803e+01 10 -6.30119280e+01 -1.80166535e+02 3.42872277e+01 | -6.30119280e+01 -1.80166535e+02 3.42872277e+01 11 8.25265049e+01 1.65357579e+02 4.29264193e+01 | 8.25265049e+01 1.65357579e+02 4.29264193e+01 12 5.12055927e+01 -1.65371218e+02 -4.92294668e+01 | 5.12055927e+01 -1.65371218e+02 -4.92294668e+01 13 -7.07201697e+01 1.80180174e+02 -2.79841803e+01 | -7.07201697e+01 1.80180174e+02 -2.79841803e+01 14 -6.30119280e+01 -1.80166535e+02 3.42872277e+01 | -6.30119280e+01 -1.80166535e+02 3.42872277e+01 15 8.25265049e+01 1.65357579e+02 4.29264193e+01 | 8.25265049e+01 1.65357579e+02 4.29264193e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TFF (Configuration in file "config-Br-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)) = 685.8360395001641 2^p V(r_1,...,r_N) = 685.8360395001647 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 -2.41388126e+01 -1.45795252e+02 -1.49493797e+02 | -2.41388126e+01 -1.45795252e+02 -1.49493797e+02 1 2.22937520e+01 1.26169228e+02 -1.22665001e+02 | 2.22937520e+01 1.26169228e+02 -1.22665001e+02 2 6.26948462e+01 -1.39308533e+02 1.37555625e+02 | 6.26948462e+01 -1.39308533e+02 1.37555625e+02 3 -6.08497856e+01 1.58934556e+02 1.34603172e+02 | -6.08497856e+01 1.58934556e+02 1.34603172e+02 4 -2.41388126e+01 -1.45795252e+02 -1.49493797e+02 | -2.41388126e+01 -1.45795252e+02 -1.49493797e+02 5 2.22937520e+01 1.26169228e+02 -1.22665001e+02 | 2.22937520e+01 1.26169228e+02 -1.22665001e+02 6 6.26948462e+01 -1.39308533e+02 1.37555625e+02 | 6.26948462e+01 -1.39308533e+02 1.37555625e+02 7 -6.08497856e+01 1.58934556e+02 1.34603172e+02 | -6.08497856e+01 1.58934556e+02 1.34603172e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = FTT (Configuration in file "config-Br-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)) = 1888.5149905149137 2^p V(r_1,...,r_N) = 1888.5149905149085 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 -1.43033463e+02 -1.75783177e+01 -2.25059965e+01 | -1.43033463e+02 -1.75783177e+01 -2.25059965e+01 1 1.40760025e+02 -4.97266901e+01 3.34776236e+01 | 1.40760025e+02 -4.97266901e+01 3.34776236e+01 2 1.72515547e+02 6.73430090e+01 -5.46702763e+01 | 1.72515547e+02 6.73430090e+01 -5.46702763e+01 3 -1.70242109e+02 -3.80011792e-02 4.36986492e+01 | -1.70242109e+02 -3.80011792e-02 4.36986492e+01 4 -1.43033463e+02 -1.75783177e+01 -2.25059965e+01 | -1.43033463e+02 -1.75783177e+01 -2.25059965e+01 5 1.40760025e+02 -4.97266901e+01 3.34776236e+01 | 1.40760025e+02 -4.97266901e+01 3.34776236e+01 6 1.72515547e+02 6.73430090e+01 -5.46702763e+01 | 1.72515547e+02 6.73430090e+01 -5.46702763e+01 7 -1.70242109e+02 -3.80011792e-02 4.36986492e+01 | -1.70242109e+02 -3.80011792e-02 4.36986492e+01 8 -1.43033463e+02 -1.75783177e+01 -2.25059965e+01 | -1.43033463e+02 -1.75783177e+01 -2.25059965e+01 9 1.40760025e+02 -4.97266901e+01 3.34776236e+01 | 1.40760025e+02 -4.97266901e+01 3.34776236e+01 10 1.72515547e+02 6.73430090e+01 -5.46702763e+01 | 1.72515547e+02 6.73430090e+01 -5.46702763e+01 11 -1.70242109e+02 -3.80011792e-02 4.36986492e+01 | -1.70242109e+02 -3.80011792e-02 4.36986492e+01 12 -1.43033463e+02 -1.75783177e+01 -2.25059965e+01 | -1.43033463e+02 -1.75783177e+01 -2.25059965e+01 13 1.40760025e+02 -4.97266901e+01 3.34776236e+01 | 1.40760025e+02 -4.97266901e+01 3.34776236e+01 14 1.72515547e+02 6.73430090e+01 -5.46702763e+01 | 1.72515547e+02 6.73430090e+01 -5.46702763e+01 15 -1.70242109e+02 -3.80011792e-02 4.36986492e+01 | -1.70242109e+02 -3.80011792e-02 4.36986492e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = FTF (Configuration in file "config-Br-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)) = 729.8564424978081 2^p V(r_1,...,r_N) = 729.8564424978077 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 -1.66510533e+02 6.79698748e+00 -1.54226191e+02 | -1.66510533e+02 6.79698748e+00 -1.54226191e+02 1 1.33592223e+02 1.02952520e+01 -1.39091018e+02 | 1.33592223e+02 1.02952520e+01 -1.39091018e+02 2 1.64179267e+02 1.43810515e+01 1.47390794e+02 | 1.64179267e+02 1.43810515e+01 1.47390794e+02 3 -1.31260957e+02 -3.14732909e+01 1.45926414e+02 | -1.31260957e+02 -3.14732909e+01 1.45926414e+02 4 -1.66510533e+02 6.79698748e+00 -1.54226191e+02 | -1.66510533e+02 6.79698748e+00 -1.54226191e+02 5 1.33592223e+02 1.02952520e+01 -1.39091018e+02 | 1.33592223e+02 1.02952520e+01 -1.39091018e+02 6 1.64179267e+02 1.43810515e+01 1.47390794e+02 | 1.64179267e+02 1.43810515e+01 1.47390794e+02 7 -1.31260957e+02 -3.14732909e+01 1.45926414e+02 | -1.31260957e+02 -3.14732909e+01 1.45926414e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = FFT (Configuration in file "config-Br-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)) = 845.0295750130781 2^p V(r_1,...,r_N) = 845.0295750130784 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 -1.36529084e+02 -1.59584850e+02 8.66654479e+00 | -1.36529084e+02 -1.59584850e+02 8.66654479e+00 1 1.72071902e+02 1.62189341e+02 -6.83807687e+01 | 1.72071902e+02 1.62189341e+02 -6.83807687e+01 2 1.68984807e+02 -1.72663802e+02 2.95120373e+01 | 1.68984807e+02 -1.72663802e+02 2.95120373e+01 3 -2.04527625e+02 1.70059311e+02 3.02021866e+01 | -2.04527625e+02 1.70059311e+02 3.02021866e+01 4 -1.36529084e+02 -1.59584850e+02 8.66654479e+00 | -1.36529084e+02 -1.59584850e+02 8.66654479e+00 5 1.72071902e+02 1.62189341e+02 -6.83807687e+01 | 1.72071902e+02 1.62189341e+02 -6.83807687e+01 6 1.68984807e+02 -1.72663802e+02 2.95120373e+01 | 1.68984807e+02 -1.72663802e+02 2.95120373e+01 7 -2.04527625e+02 1.70059311e+02 3.02021866e+01 | -2.04527625e+02 1.70059311e+02 3.02021866e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TTT (Configuration in file "config-Cl-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)) = 2732.9047866802684 2^p V(r_1,...,r_N) = 2732.904786680274 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 3.18192374e+00 -2.76693557e+01 -3.68767416e+00 | 3.18192374e+00 -2.76693557e+01 -3.68767416e+00 1 -1.74552980e+01 1.76221455e+01 -4.24192547e+00 | -1.74552980e+01 1.76221455e+01 -4.24192547e+00 2 -1.63773688e+01 -3.91515736e+00 -2.14766184e+00 | -1.63773688e+01 -3.91515736e+00 -2.14766184e+00 3 3.06507430e+01 1.39623675e+01 1.00772615e+01 | 3.06507430e+01 1.39623675e+01 1.00772615e+01 4 3.18192374e+00 -2.76693557e+01 -3.68767416e+00 | 3.18192374e+00 -2.76693557e+01 -3.68767416e+00 5 -1.74552980e+01 1.76221455e+01 -4.24192547e+00 | -1.74552980e+01 1.76221455e+01 -4.24192547e+00 6 -1.63773688e+01 -3.91515736e+00 -2.14766184e+00 | -1.63773688e+01 -3.91515736e+00 -2.14766184e+00 7 3.06507430e+01 1.39623675e+01 1.00772615e+01 | 3.06507430e+01 1.39623675e+01 1.00772615e+01 8 3.18192374e+00 -2.76693557e+01 -3.68767416e+00 | 3.18192374e+00 -2.76693557e+01 -3.68767416e+00 9 -1.74552980e+01 1.76221455e+01 -4.24192547e+00 | -1.74552980e+01 1.76221455e+01 -4.24192547e+00 10 -1.63773688e+01 -3.91515736e+00 -2.14766184e+00 | -1.63773688e+01 -3.91515736e+00 -2.14766184e+00 11 3.06507430e+01 1.39623675e+01 1.00772615e+01 | 3.06507430e+01 1.39623675e+01 1.00772615e+01 12 3.18192374e+00 -2.76693557e+01 -3.68767416e+00 | 3.18192374e+00 -2.76693557e+01 -3.68767416e+00 13 -1.74552980e+01 1.76221455e+01 -4.24192547e+00 | -1.74552980e+01 1.76221455e+01 -4.24192547e+00 14 -1.63773688e+01 -3.91515736e+00 -2.14766184e+00 | -1.63773688e+01 -3.91515736e+00 -2.14766184e+00 15 3.06507430e+01 1.39623675e+01 1.00772615e+01 | 3.06507430e+01 1.39623675e+01 1.00772615e+01 16 3.18192374e+00 -2.76693557e+01 -3.68767416e+00 | 3.18192374e+00 -2.76693557e+01 -3.68767416e+00 17 -1.74552980e+01 1.76221455e+01 -4.24192547e+00 | -1.74552980e+01 1.76221455e+01 -4.24192547e+00 18 -1.63773688e+01 -3.91515736e+00 -2.14766184e+00 | -1.63773688e+01 -3.91515736e+00 -2.14766184e+00 19 3.06507430e+01 1.39623675e+01 1.00772615e+01 | 3.06507430e+01 1.39623675e+01 1.00772615e+01 20 3.18192374e+00 -2.76693557e+01 -3.68767416e+00 | 3.18192374e+00 -2.76693557e+01 -3.68767416e+00 21 -1.74552980e+01 1.76221455e+01 -4.24192547e+00 | -1.74552980e+01 1.76221455e+01 -4.24192547e+00 22 -1.63773688e+01 -3.91515736e+00 -2.14766184e+00 | -1.63773688e+01 -3.91515736e+00 -2.14766184e+00 23 3.06507430e+01 1.39623675e+01 1.00772615e+01 | 3.06507430e+01 1.39623675e+01 1.00772615e+01 24 3.18192374e+00 -2.76693557e+01 -3.68767416e+00 | 3.18192374e+00 -2.76693557e+01 -3.68767416e+00 25 -1.74552980e+01 1.76221455e+01 -4.24192547e+00 | -1.74552980e+01 1.76221455e+01 -4.24192547e+00 26 -1.63773688e+01 -3.91515736e+00 -2.14766184e+00 | -1.63773688e+01 -3.91515736e+00 -2.14766184e+00 27 3.06507430e+01 1.39623675e+01 1.00772615e+01 | 3.06507430e+01 1.39623675e+01 1.00772615e+01 28 3.18192374e+00 -2.76693557e+01 -3.68767416e+00 | 3.18192374e+00 -2.76693557e+01 -3.68767416e+00 29 -1.74552980e+01 1.76221455e+01 -4.24192547e+00 | -1.74552980e+01 1.76221455e+01 -4.24192547e+00 30 -1.63773688e+01 -3.91515736e+00 -2.14766184e+00 | -1.63773688e+01 -3.91515736e+00 -2.14766184e+00 31 3.06507430e+01 1.39623675e+01 1.00772615e+01 | 3.06507430e+01 1.39623675e+01 1.00772615e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TTF (Configuration in file "config-Cl-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)) = 1213.2307526698653 2^p V(r_1,...,r_N) = 1213.230752669865 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 4.07889219e+00 -3.83853887e+01 -1.10719602e+02 | 4.07889219e+00 -3.83853887e+01 -1.10719602e+02 1 -1.32116500e+01 4.21228504e+01 -9.97966516e+01 | -1.32116500e+01 4.21228504e+01 -9.97966516e+01 2 1.60210268e+01 -4.32183547e+01 1.09239570e+02 | 1.60210268e+01 -4.32183547e+01 1.09239570e+02 3 -6.88826902e+00 3.94808930e+01 1.01276684e+02 | -6.88826902e+00 3.94808930e+01 1.01276684e+02 4 4.07889219e+00 -3.83853887e+01 -1.10719602e+02 | 4.07889219e+00 -3.83853887e+01 -1.10719602e+02 5 -1.32116500e+01 4.21228504e+01 -9.97966516e+01 | -1.32116500e+01 4.21228504e+01 -9.97966516e+01 6 1.60210268e+01 -4.32183547e+01 1.09239570e+02 | 1.60210268e+01 -4.32183547e+01 1.09239570e+02 7 -6.88826902e+00 3.94808930e+01 1.01276684e+02 | -6.88826902e+00 3.94808930e+01 1.01276684e+02 8 4.07889219e+00 -3.83853887e+01 -1.10719602e+02 | 4.07889219e+00 -3.83853887e+01 -1.10719602e+02 9 -1.32116500e+01 4.21228504e+01 -9.97966516e+01 | -1.32116500e+01 4.21228504e+01 -9.97966516e+01 10 1.60210268e+01 -4.32183547e+01 1.09239570e+02 | 1.60210268e+01 -4.32183547e+01 1.09239570e+02 11 -6.88826902e+00 3.94808930e+01 1.01276684e+02 | -6.88826902e+00 3.94808930e+01 1.01276684e+02 12 4.07889219e+00 -3.83853887e+01 -1.10719602e+02 | 4.07889219e+00 -3.83853887e+01 -1.10719602e+02 13 -1.32116500e+01 4.21228504e+01 -9.97966516e+01 | -1.32116500e+01 4.21228504e+01 -9.97966516e+01 14 1.60210268e+01 -4.32183547e+01 1.09239570e+02 | 1.60210268e+01 -4.32183547e+01 1.09239570e+02 15 -6.88826902e+00 3.94808930e+01 1.01276684e+02 | -6.88826902e+00 3.94808930e+01 1.01276684e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TFT (Configuration in file "config-Cl-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)) = 1254.225616649689 2^p V(r_1,...,r_N) = 1254.2256166496882 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 2.83212856e+01 -1.16160712e+02 -5.68953215e+01 | 2.83212856e+01 -1.16160712e+02 -5.68953215e+01 1 -1.66968424e+01 1.04673949e+02 -1.19317125e+01 | -1.66968424e+01 1.04673949e+02 -1.19317125e+01 2 -5.35650443e+01 -1.14155246e+02 2.72287602e+01 | -5.35650443e+01 -1.14155246e+02 2.72287602e+01 3 4.19406011e+01 1.25642009e+02 4.15982738e+01 | 4.19406011e+01 1.25642009e+02 4.15982738e+01 4 2.83212856e+01 -1.16160712e+02 -5.68953215e+01 | 2.83212856e+01 -1.16160712e+02 -5.68953215e+01 5 -1.66968424e+01 1.04673949e+02 -1.19317125e+01 | -1.66968424e+01 1.04673949e+02 -1.19317125e+01 6 -5.35650443e+01 -1.14155246e+02 2.72287602e+01 | -5.35650443e+01 -1.14155246e+02 2.72287602e+01 7 4.19406011e+01 1.25642009e+02 4.15982738e+01 | 4.19406011e+01 1.25642009e+02 4.15982738e+01 8 2.83212856e+01 -1.16160712e+02 -5.68953215e+01 | 2.83212856e+01 -1.16160712e+02 -5.68953215e+01 9 -1.66968424e+01 1.04673949e+02 -1.19317125e+01 | -1.66968424e+01 1.04673949e+02 -1.19317125e+01 10 -5.35650443e+01 -1.14155246e+02 2.72287602e+01 | -5.35650443e+01 -1.14155246e+02 2.72287602e+01 11 4.19406011e+01 1.25642009e+02 4.15982738e+01 | 4.19406011e+01 1.25642009e+02 4.15982738e+01 12 2.83212856e+01 -1.16160712e+02 -5.68953215e+01 | 2.83212856e+01 -1.16160712e+02 -5.68953215e+01 13 -1.66968424e+01 1.04673949e+02 -1.19317125e+01 | -1.66968424e+01 1.04673949e+02 -1.19317125e+01 14 -5.35650443e+01 -1.14155246e+02 2.72287602e+01 | -5.35650443e+01 -1.14155246e+02 2.72287602e+01 15 4.19406011e+01 1.25642009e+02 4.15982738e+01 | 4.19406011e+01 1.25642009e+02 4.15982738e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TFF (Configuration in file "config-Cl-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)) = 345.70213141068365 2^p V(r_1,...,r_N) = 345.70213141068353 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 1.07599946e+01 -7.39143516e+01 -6.27886388e+01 | 1.07599946e+01 -7.39143516e+01 -6.27886388e+01 1 -1.63508380e+01 6.23372460e+01 -6.57473323e+01 | -1.63508380e+01 6.23372460e+01 -6.57473323e+01 2 6.77076420e+00 -6.01339624e+01 6.55208016e+01 | 6.77076420e+00 -6.01339624e+01 6.55208016e+01 3 -1.17992087e+00 7.17110680e+01 6.30151695e+01 | -1.17992087e+00 7.17110680e+01 6.30151695e+01 4 1.07599946e+01 -7.39143516e+01 -6.27886388e+01 | 1.07599946e+01 -7.39143516e+01 -6.27886388e+01 5 -1.63508380e+01 6.23372460e+01 -6.57473323e+01 | -1.63508380e+01 6.23372460e+01 -6.57473323e+01 6 6.77076420e+00 -6.01339624e+01 6.55208016e+01 | 6.77076420e+00 -6.01339624e+01 6.55208016e+01 7 -1.17992087e+00 7.17110680e+01 6.30151695e+01 | -1.17992087e+00 7.17110680e+01 6.30151695e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = FTT (Configuration in file "config-Cl-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)) = 1109.5591928322817 2^p V(r_1,...,r_N) = 1109.5591928322817 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 -8.81835355e+01 2.80582448e+01 5.45346696e+01 | -8.81835355e+01 2.80582448e+01 5.45346696e+01 1 1.02804762e+02 -1.35304476e+01 3.10422882e+01 | 1.02804762e+02 -1.35304476e+01 3.10422882e+01 2 9.99678447e+01 3.79927057e+01 -5.24991804e+01 | 9.99678447e+01 3.79927057e+01 -5.24991804e+01 3 -1.14589072e+02 -5.25205029e+01 -3.30777774e+01 | -1.14589072e+02 -5.25205029e+01 -3.30777774e+01 4 -8.81835355e+01 2.80582448e+01 5.45346696e+01 | -8.81835355e+01 2.80582448e+01 5.45346696e+01 5 1.02804762e+02 -1.35304476e+01 3.10422882e+01 | 1.02804762e+02 -1.35304476e+01 3.10422882e+01 6 9.99678447e+01 3.79927057e+01 -5.24991804e+01 | 9.99678447e+01 3.79927057e+01 -5.24991804e+01 7 -1.14589072e+02 -5.25205029e+01 -3.30777774e+01 | -1.14589072e+02 -5.25205029e+01 -3.30777774e+01 8 -8.81835355e+01 2.80582448e+01 5.45346696e+01 | -8.81835355e+01 2.80582448e+01 5.45346696e+01 9 1.02804762e+02 -1.35304476e+01 3.10422882e+01 | 1.02804762e+02 -1.35304476e+01 3.10422882e+01 10 9.99678447e+01 3.79927057e+01 -5.24991804e+01 | 9.99678447e+01 3.79927057e+01 -5.24991804e+01 11 -1.14589072e+02 -5.25205029e+01 -3.30777774e+01 | -1.14589072e+02 -5.25205029e+01 -3.30777774e+01 12 -8.81835355e+01 2.80582448e+01 5.45346696e+01 | -8.81835355e+01 2.80582448e+01 5.45346696e+01 13 1.02804762e+02 -1.35304476e+01 3.10422882e+01 | 1.02804762e+02 -1.35304476e+01 3.10422882e+01 14 9.99678447e+01 3.79927057e+01 -5.24991804e+01 | 9.99678447e+01 3.79927057e+01 -5.24991804e+01 15 -1.14589072e+02 -5.25205029e+01 -3.30777774e+01 | -1.14589072e+02 -5.25205029e+01 -3.30777774e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = FTF (Configuration in file "config-Cl-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)) = 351.25985765403067 2^p V(r_1,...,r_N) = 351.2598576540306 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 -5.22490636e+01 -1.88408882e+01 -8.18959543e+01 | -5.22490636e+01 -1.88408882e+01 -8.18959543e+01 1 8.10399791e+01 4.12963913e-01 -5.33964251e+01 | 8.10399791e+01 4.12963913e-01 -5.33964251e+01 2 4.87376725e+01 7.33311130e+00 7.86981647e+01 | 4.87376725e+01 7.33311130e+00 7.86981647e+01 3 -7.75285880e+01 1.10948130e+01 5.65942147e+01 | -7.75285880e+01 1.10948130e+01 5.65942147e+01 4 -5.22490636e+01 -1.88408882e+01 -8.18959543e+01 | -5.22490636e+01 -1.88408882e+01 -8.18959543e+01 5 8.10399791e+01 4.12963913e-01 -5.33964251e+01 | 8.10399791e+01 4.12963913e-01 -5.33964251e+01 6 4.87376725e+01 7.33311130e+00 7.86981647e+01 | 4.87376725e+01 7.33311130e+00 7.86981647e+01 7 -7.75285880e+01 1.10948130e+01 5.65942147e+01 | -7.75285880e+01 1.10948130e+01 5.65942147e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = FFT (Configuration in file "config-Cl-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)) = 384.76949714318954 2^p V(r_1,...,r_N) = 384.7694971431894 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 -5.92143303e+01 -7.51211842e+01 2.81623303e+01 | -5.92143303e+01 -7.51211842e+01 2.81623303e+01 1 5.68322259e+01 6.02520088e+01 2.62407391e+00 | 5.68322259e+01 6.02520088e+01 2.62407391e+00 2 8.88853158e+01 -7.28048869e+01 -1.00380710e+01 | 8.88853158e+01 -7.28048869e+01 -1.00380710e+01 3 -8.65032115e+01 8.76740623e+01 -2.07483332e+01 | -8.65032115e+01 8.76740623e+01 -2.07483332e+01 4 -5.92143303e+01 -7.51211842e+01 2.81623303e+01 | -5.92143303e+01 -7.51211842e+01 2.81623303e+01 5 5.68322259e+01 6.02520088e+01 2.62407391e+00 | 5.68322259e+01 6.02520088e+01 2.62407391e+00 6 8.88853158e+01 -7.28048869e+01 -1.00380710e+01 | 8.88853158e+01 -7.28048869e+01 -1.00380710e+01 7 -8.65032115e+01 8.76740623e+01 -2.07483332e+01 | -8.65032115e+01 8.76740623e+01 -2.07483332e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TTT (Configuration in file "config-Cs-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)) = 20563.42293399127 2^p V(r_1,...,r_N) = 20563.4229339912 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 -8.14474928e+01 -5.93370226e+02 5.02229531e+02 | -8.14474928e+01 -5.93370226e+02 5.02229531e+02 1 2.85879818e+02 1.85408833e+02 5.61300696e+02 | 2.85879818e+02 1.85408833e+02 5.61300696e+02 2 5.15089684e+02 -5.45439175e+02 -3.23776652e+02 | 5.15089684e+02 -5.45439175e+02 -3.23776652e+02 3 -7.19522010e+02 9.53400568e+02 -7.39753575e+02 | -7.19522010e+02 9.53400568e+02 -7.39753575e+02 4 -8.14474928e+01 -5.93370226e+02 5.02229531e+02 | -8.14474928e+01 -5.93370226e+02 5.02229531e+02 5 2.85879818e+02 1.85408833e+02 5.61300696e+02 | 2.85879818e+02 1.85408833e+02 5.61300696e+02 6 5.15089684e+02 -5.45439175e+02 -3.23776652e+02 | 5.15089684e+02 -5.45439175e+02 -3.23776652e+02 7 -7.19522010e+02 9.53400568e+02 -7.39753575e+02 | -7.19522010e+02 9.53400568e+02 -7.39753575e+02 8 -8.14474928e+01 -5.93370226e+02 5.02229531e+02 | -8.14474928e+01 -5.93370226e+02 5.02229531e+02 9 2.85879818e+02 1.85408833e+02 5.61300696e+02 | 2.85879818e+02 1.85408833e+02 5.61300696e+02 10 5.15089684e+02 -5.45439175e+02 -3.23776652e+02 | 5.15089684e+02 -5.45439175e+02 -3.23776652e+02 11 -7.19522010e+02 9.53400568e+02 -7.39753575e+02 | -7.19522010e+02 9.53400568e+02 -7.39753575e+02 12 -8.14474928e+01 -5.93370226e+02 5.02229531e+02 | -8.14474928e+01 -5.93370226e+02 5.02229531e+02 13 2.85879818e+02 1.85408833e+02 5.61300696e+02 | 2.85879818e+02 1.85408833e+02 5.61300696e+02 14 5.15089684e+02 -5.45439175e+02 -3.23776652e+02 | 5.15089684e+02 -5.45439175e+02 -3.23776652e+02 15 -7.19522010e+02 9.53400568e+02 -7.39753575e+02 | -7.19522010e+02 9.53400568e+02 -7.39753575e+02 16 -8.14474928e+01 -5.93370226e+02 5.02229531e+02 | -8.14474928e+01 -5.93370226e+02 5.02229531e+02 17 2.85879818e+02 1.85408833e+02 5.61300696e+02 | 2.85879818e+02 1.85408833e+02 5.61300696e+02 18 5.15089684e+02 -5.45439175e+02 -3.23776652e+02 | 5.15089684e+02 -5.45439175e+02 -3.23776652e+02 19 -7.19522010e+02 9.53400568e+02 -7.39753575e+02 | -7.19522010e+02 9.53400568e+02 -7.39753575e+02 20 -8.14474928e+01 -5.93370226e+02 5.02229531e+02 | -8.14474928e+01 -5.93370226e+02 5.02229531e+02 21 2.85879818e+02 1.85408833e+02 5.61300696e+02 | 2.85879818e+02 1.85408833e+02 5.61300696e+02 22 5.15089684e+02 -5.45439175e+02 -3.23776652e+02 | 5.15089684e+02 -5.45439175e+02 -3.23776652e+02 23 -7.19522010e+02 9.53400568e+02 -7.39753575e+02 | -7.19522010e+02 9.53400568e+02 -7.39753575e+02 24 -8.14474928e+01 -5.93370226e+02 5.02229531e+02 | -8.14474928e+01 -5.93370226e+02 5.02229531e+02 25 2.85879818e+02 1.85408833e+02 5.61300696e+02 | 2.85879818e+02 1.85408833e+02 5.61300696e+02 26 5.15089684e+02 -5.45439175e+02 -3.23776652e+02 | 5.15089684e+02 -5.45439175e+02 -3.23776652e+02 27 -7.19522010e+02 9.53400568e+02 -7.39753575e+02 | -7.19522010e+02 9.53400568e+02 -7.39753575e+02 28 -8.14474928e+01 -5.93370226e+02 5.02229531e+02 | -8.14474928e+01 -5.93370226e+02 5.02229531e+02 29 2.85879818e+02 1.85408833e+02 5.61300696e+02 | 2.85879818e+02 1.85408833e+02 5.61300696e+02 30 5.15089684e+02 -5.45439175e+02 -3.23776652e+02 | 5.15089684e+02 -5.45439175e+02 -3.23776652e+02 31 -7.19522010e+02 9.53400568e+02 -7.39753575e+02 | -7.19522010e+02 9.53400568e+02 -7.39753575e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TTF (Configuration in file "config-Cs-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)) = 8967.34071932956 2^p V(r_1,...,r_N) = 8967.340719329566 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 -6.11226324e+02 -1.70875872e+02 -1.34093628e+03 | -6.11226324e+02 -1.70875872e+02 -1.34093628e+03 1 5.07386514e+02 9.70624278e+02 -1.56790255e+03 | 5.07386514e+02 9.70624278e+02 -1.56790255e+03 2 6.21744508e+02 -6.20040156e+02 1.81603499e+03 | 6.21744508e+02 -6.20040156e+02 1.81603499e+03 3 -5.17904698e+02 -1.79708250e+02 1.09280384e+03 | -5.17904698e+02 -1.79708250e+02 1.09280384e+03 4 -6.11226324e+02 -1.70875872e+02 -1.34093628e+03 | -6.11226324e+02 -1.70875872e+02 -1.34093628e+03 5 5.07386514e+02 9.70624278e+02 -1.56790255e+03 | 5.07386514e+02 9.70624278e+02 -1.56790255e+03 6 6.21744508e+02 -6.20040156e+02 1.81603499e+03 | 6.21744508e+02 -6.20040156e+02 1.81603499e+03 7 -5.17904698e+02 -1.79708250e+02 1.09280384e+03 | -5.17904698e+02 -1.79708250e+02 1.09280384e+03 8 -6.11226324e+02 -1.70875872e+02 -1.34093628e+03 | -6.11226324e+02 -1.70875872e+02 -1.34093628e+03 9 5.07386514e+02 9.70624278e+02 -1.56790255e+03 | 5.07386514e+02 9.70624278e+02 -1.56790255e+03 10 6.21744508e+02 -6.20040156e+02 1.81603499e+03 | 6.21744508e+02 -6.20040156e+02 1.81603499e+03 11 -5.17904698e+02 -1.79708250e+02 1.09280384e+03 | -5.17904698e+02 -1.79708250e+02 1.09280384e+03 12 -6.11226324e+02 -1.70875872e+02 -1.34093628e+03 | -6.11226324e+02 -1.70875872e+02 -1.34093628e+03 13 5.07386514e+02 9.70624278e+02 -1.56790255e+03 | 5.07386514e+02 9.70624278e+02 -1.56790255e+03 14 6.21744508e+02 -6.20040156e+02 1.81603499e+03 | 6.21744508e+02 -6.20040156e+02 1.81603499e+03 15 -5.17904698e+02 -1.79708250e+02 1.09280384e+03 | -5.17904698e+02 -1.79708250e+02 1.09280384e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TFT (Configuration in file "config-Cs-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)) = 7592.288046768916 2^p V(r_1,...,r_N) = 7592.288046768921 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 1.95073372e+02 -1.00169063e+03 -4.67584627e+02 | 1.95073372e+02 -1.00169063e+03 -4.67584627e+02 1 -3.66669405e+02 9.38164615e+02 -1.21889273e+02 | -3.66669405e+02 9.38164615e+02 -1.21889273e+02 2 -4.08081348e+02 -1.13184905e+03 2.52028074e+02 | -4.08081348e+02 -1.13184905e+03 2.52028074e+02 3 5.79677381e+02 1.19537507e+03 3.37445826e+02 | 5.79677381e+02 1.19537507e+03 3.37445826e+02 4 1.95073372e+02 -1.00169063e+03 -4.67584627e+02 | 1.95073372e+02 -1.00169063e+03 -4.67584627e+02 5 -3.66669405e+02 9.38164615e+02 -1.21889273e+02 | -3.66669405e+02 9.38164615e+02 -1.21889273e+02 6 -4.08081348e+02 -1.13184905e+03 2.52028074e+02 | -4.08081348e+02 -1.13184905e+03 2.52028074e+02 7 5.79677381e+02 1.19537507e+03 3.37445826e+02 | 5.79677381e+02 1.19537507e+03 3.37445826e+02 8 1.95073372e+02 -1.00169063e+03 -4.67584627e+02 | 1.95073372e+02 -1.00169063e+03 -4.67584627e+02 9 -3.66669405e+02 9.38164615e+02 -1.21889273e+02 | -3.66669405e+02 9.38164615e+02 -1.21889273e+02 10 -4.08081348e+02 -1.13184905e+03 2.52028074e+02 | -4.08081348e+02 -1.13184905e+03 2.52028074e+02 11 5.79677381e+02 1.19537507e+03 3.37445826e+02 | 5.79677381e+02 1.19537507e+03 3.37445826e+02 12 1.95073372e+02 -1.00169063e+03 -4.67584627e+02 | 1.95073372e+02 -1.00169063e+03 -4.67584627e+02 13 -3.66669405e+02 9.38164615e+02 -1.21889273e+02 | -3.66669405e+02 9.38164615e+02 -1.21889273e+02 14 -4.08081348e+02 -1.13184905e+03 2.52028074e+02 | -4.08081348e+02 -1.13184905e+03 2.52028074e+02 15 5.79677381e+02 1.19537507e+03 3.37445826e+02 | 5.79677381e+02 1.19537507e+03 3.37445826e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TFF (Configuration in file "config-Cs-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)) = 2068.616588677385 2^p V(r_1,...,r_N) = 2068.616588677384 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 2.22173183e+02 -5.23551547e+02 -6.28822571e+02 | 2.22173183e+02 -5.23551547e+02 -6.28822571e+02 1 -8.69024097e+01 7.27223542e+02 -5.69581223e+02 | -8.69024097e+01 7.27223542e+02 -5.69581223e+02 2 2.46803060e+01 -8.18597189e+02 5.95162333e+02 | 2.46803060e+01 -8.18597189e+02 5.95162333e+02 3 -1.59951079e+02 6.14925195e+02 6.03241461e+02 | -1.59951079e+02 6.14925195e+02 6.03241461e+02 4 2.22173183e+02 -5.23551547e+02 -6.28822571e+02 | 2.22173183e+02 -5.23551547e+02 -6.28822571e+02 5 -8.69024097e+01 7.27223542e+02 -5.69581223e+02 | -8.69024097e+01 7.27223542e+02 -5.69581223e+02 6 2.46803060e+01 -8.18597189e+02 5.95162333e+02 | 2.46803060e+01 -8.18597189e+02 5.95162333e+02 7 -1.59951079e+02 6.14925195e+02 6.03241461e+02 | -1.59951079e+02 6.14925195e+02 6.03241461e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = FTT (Configuration in file "config-Cs-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)) = 8087.00421225692 2^p V(r_1,...,r_N) = 8087.004212256917 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 -1.13313724e+03 4.59652246e+02 7.89929984e+01 | -1.13313724e+03 4.59652246e+02 7.89929984e+01 1 1.05439003e+03 -2.71319261e+02 1.71163885e+02 | 1.05439003e+03 -2.71319261e+02 1.71163885e+02 2 1.24759707e+03 5.12022720e+02 7.29348576e+01 | 1.24759707e+03 5.12022720e+02 7.29348576e+01 3 -1.16884986e+03 -7.00355705e+02 -3.23091741e+02 | -1.16884986e+03 -7.00355705e+02 -3.23091741e+02 4 -1.13313724e+03 4.59652246e+02 7.89929984e+01 | -1.13313724e+03 4.59652246e+02 7.89929984e+01 5 1.05439003e+03 -2.71319261e+02 1.71163885e+02 | 1.05439003e+03 -2.71319261e+02 1.71163885e+02 6 1.24759707e+03 5.12022720e+02 7.29348576e+01 | 1.24759707e+03 5.12022720e+02 7.29348576e+01 7 -1.16884986e+03 -7.00355705e+02 -3.23091741e+02 | -1.16884986e+03 -7.00355705e+02 -3.23091741e+02 8 -1.13313724e+03 4.59652246e+02 7.89929984e+01 | -1.13313724e+03 4.59652246e+02 7.89929984e+01 9 1.05439003e+03 -2.71319261e+02 1.71163885e+02 | 1.05439003e+03 -2.71319261e+02 1.71163885e+02 10 1.24759707e+03 5.12022720e+02 7.29348576e+01 | 1.24759707e+03 5.12022720e+02 7.29348576e+01 11 -1.16884986e+03 -7.00355705e+02 -3.23091741e+02 | -1.16884986e+03 -7.00355705e+02 -3.23091741e+02 12 -1.13313724e+03 4.59652246e+02 7.89929984e+01 | -1.13313724e+03 4.59652246e+02 7.89929984e+01 13 1.05439003e+03 -2.71319261e+02 1.71163885e+02 | 1.05439003e+03 -2.71319261e+02 1.71163885e+02 14 1.24759707e+03 5.12022720e+02 7.29348576e+01 | 1.24759707e+03 5.12022720e+02 7.29348576e+01 15 -1.16884986e+03 -7.00355705e+02 -3.23091741e+02 | -1.16884986e+03 -7.00355705e+02 -3.23091741e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = FTF (Configuration in file "config-Cs-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)) = 5313.965310134947 2^p V(r_1,...,r_N) = 5313.965310134946 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 -1.44031271e+03 -4.91129998e+02 -1.80276683e+03 | -1.44031271e+03 -4.91129998e+02 -1.80276683e+03 1 1.27906620e+03 -1.06471962e+03 -2.00157424e+03 | 1.27906620e+03 -1.06471962e+03 -2.00157424e+03 2 1.34543659e+03 8.93885674e+02 2.08065533e+03 | 1.34543659e+03 8.93885674e+02 2.08065533e+03 3 -1.18419007e+03 6.61963943e+02 1.72368574e+03 | -1.18419007e+03 6.61963943e+02 1.72368574e+03 4 -1.44031271e+03 -4.91129998e+02 -1.80276683e+03 | -1.44031271e+03 -4.91129998e+02 -1.80276683e+03 5 1.27906620e+03 -1.06471962e+03 -2.00157424e+03 | 1.27906620e+03 -1.06471962e+03 -2.00157424e+03 6 1.34543659e+03 8.93885674e+02 2.08065533e+03 | 1.34543659e+03 8.93885674e+02 2.08065533e+03 7 -1.18419007e+03 6.61963943e+02 1.72368574e+03 | -1.18419007e+03 6.61963943e+02 1.72368574e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = FFT (Configuration in file "config-Cs-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)) = 1656.7964158781133 2^p V(r_1,...,r_N) = 1656.7964158781133 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 -4.56974122e+02 -6.42687407e+02 -2.52459724e+02 | -4.56974122e+02 -6.42687407e+02 -2.52459724e+02 1 5.69671491e+02 5.18961017e+02 -2.39462786e+02 | 5.69671491e+02 5.18961017e+02 -2.39462786e+02 2 3.84647083e+02 -4.73206641e+02 1.31150028e+02 | 3.84647083e+02 -4.73206641e+02 1.31150028e+02 3 -4.97344452e+02 5.96933032e+02 3.60772483e+02 | -4.97344452e+02 5.96933032e+02 3.60772483e+02 4 -4.56974122e+02 -6.42687407e+02 -2.52459724e+02 | -4.56974122e+02 -6.42687407e+02 -2.52459724e+02 5 5.69671491e+02 5.18961017e+02 -2.39462786e+02 | 5.69671491e+02 5.18961017e+02 -2.39462786e+02 6 3.84647083e+02 -4.73206641e+02 1.31150028e+02 | 3.84647083e+02 -4.73206641e+02 1.31150028e+02 7 -4.97344452e+02 5.96933032e+02 3.60772483e+02 | -4.97344452e+02 5.96933032e+02 3.60772483e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 408.9262475364109 2^p V(r_1,...,r_N) = 408.9262475364087 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 -6.87150450e+00 -8.49323494e+00 -8.26987689e+00 | -6.87150450e+00 -8.49323494e+00 -8.26987689e+00 1 7.99094017e+00 9.68466790e+00 -7.62877724e+00 | 7.99094017e+00 9.68466790e+00 -7.62877724e+00 2 6.67244932e+00 -1.21460253e+01 8.38366481e+00 | 6.67244932e+00 -1.21460253e+01 8.38366481e+00 3 -7.79188498e+00 1.09545924e+01 7.51498932e+00 | -7.79188498e+00 1.09545924e+01 7.51498932e+00 4 -6.87150450e+00 -8.49323494e+00 -8.26987689e+00 | -6.87150450e+00 -8.49323494e+00 -8.26987689e+00 5 7.99094017e+00 9.68466790e+00 -7.62877724e+00 | 7.99094017e+00 9.68466790e+00 -7.62877724e+00 6 6.67244932e+00 -1.21460253e+01 8.38366481e+00 | 6.67244932e+00 -1.21460253e+01 8.38366481e+00 7 -7.79188498e+00 1.09545924e+01 7.51498932e+00 | -7.79188498e+00 1.09545924e+01 7.51498932e+00 8 -6.87150450e+00 -8.49323494e+00 -8.26987689e+00 | -6.87150450e+00 -8.49323494e+00 -8.26987689e+00 9 7.99094017e+00 9.68466790e+00 -7.62877724e+00 | 7.99094017e+00 9.68466790e+00 -7.62877724e+00 10 6.67244932e+00 -1.21460253e+01 8.38366481e+00 | 6.67244932e+00 -1.21460253e+01 8.38366481e+00 11 -7.79188498e+00 1.09545924e+01 7.51498932e+00 | -7.79188498e+00 1.09545924e+01 7.51498932e+00 12 -6.87150450e+00 -8.49323494e+00 -8.26987689e+00 | -6.87150450e+00 -8.49323494e+00 -8.26987689e+00 13 7.99094017e+00 9.68466790e+00 -7.62877724e+00 | 7.99094017e+00 9.68466790e+00 -7.62877724e+00 14 6.67244932e+00 -1.21460253e+01 8.38366481e+00 | 6.67244932e+00 -1.21460253e+01 8.38366481e+00 15 -7.79188498e+00 1.09545924e+01 7.51498932e+00 | -7.79188498e+00 1.09545924e+01 7.51498932e+00 16 -6.87150450e+00 -8.49323494e+00 -8.26987689e+00 | -6.87150450e+00 -8.49323494e+00 -8.26987689e+00 17 7.99094017e+00 9.68466790e+00 -7.62877724e+00 | 7.99094017e+00 9.68466790e+00 -7.62877724e+00 18 6.67244932e+00 -1.21460253e+01 8.38366481e+00 | 6.67244932e+00 -1.21460253e+01 8.38366481e+00 19 -7.79188498e+00 1.09545924e+01 7.51498932e+00 | -7.79188498e+00 1.09545924e+01 7.51498932e+00 20 -6.87150450e+00 -8.49323494e+00 -8.26987689e+00 | -6.87150450e+00 -8.49323494e+00 -8.26987689e+00 21 7.99094017e+00 9.68466790e+00 -7.62877724e+00 | 7.99094017e+00 9.68466790e+00 -7.62877724e+00 22 6.67244932e+00 -1.21460253e+01 8.38366481e+00 | 6.67244932e+00 -1.21460253e+01 8.38366481e+00 23 -7.79188498e+00 1.09545924e+01 7.51498932e+00 | -7.79188498e+00 1.09545924e+01 7.51498932e+00 24 -6.87150450e+00 -8.49323494e+00 -8.26987689e+00 | -6.87150450e+00 -8.49323494e+00 -8.26987689e+00 25 7.99094017e+00 9.68466790e+00 -7.62877724e+00 | 7.99094017e+00 9.68466790e+00 -7.62877724e+00 26 6.67244932e+00 -1.21460253e+01 8.38366481e+00 | 6.67244932e+00 -1.21460253e+01 8.38366481e+00 27 -7.79188498e+00 1.09545924e+01 7.51498932e+00 | -7.79188498e+00 1.09545924e+01 7.51498932e+00 28 -6.87150450e+00 -8.49323494e+00 -8.26987689e+00 | -6.87150450e+00 -8.49323494e+00 -8.26987689e+00 29 7.99094017e+00 9.68466790e+00 -7.62877724e+00 | 7.99094017e+00 9.68466790e+00 -7.62877724e+00 30 6.67244932e+00 -1.21460253e+01 8.38366481e+00 | 6.67244932e+00 -1.21460253e+01 8.38366481e+00 31 -7.79188498e+00 1.09545924e+01 7.51498932e+00 | -7.79188498e+00 1.09545924e+01 7.51498932e+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)) = 196.23219452180737 2^p V(r_1,...,r_N) = 196.23219452180723 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 -5.62482498e+00 8.07831301e+00 -2.78950278e+01 | -5.62482498e+00 8.07831301e+00 -2.78950278e+01 1 -1.51938744e+00 -5.70191591e+00 -2.21301128e+01 | -1.51938744e+00 -5.70191591e+00 -2.21301128e+01 2 7.25666139e+00 7.16868956e+00 2.62294050e+01 | 7.25666139e+00 7.16868956e+00 2.62294050e+01 3 -1.12448970e-01 -9.54508666e+00 2.37957355e+01 | -1.12448970e-01 -9.54508666e+00 2.37957355e+01 4 -5.62482498e+00 8.07831301e+00 -2.78950278e+01 | -5.62482498e+00 8.07831301e+00 -2.78950278e+01 5 -1.51938744e+00 -5.70191591e+00 -2.21301128e+01 | -1.51938744e+00 -5.70191591e+00 -2.21301128e+01 6 7.25666139e+00 7.16868956e+00 2.62294050e+01 | 7.25666139e+00 7.16868956e+00 2.62294050e+01 7 -1.12448970e-01 -9.54508666e+00 2.37957355e+01 | -1.12448970e-01 -9.54508666e+00 2.37957355e+01 8 -5.62482498e+00 8.07831301e+00 -2.78950278e+01 | -5.62482498e+00 8.07831301e+00 -2.78950278e+01 9 -1.51938744e+00 -5.70191591e+00 -2.21301128e+01 | -1.51938744e+00 -5.70191591e+00 -2.21301128e+01 10 7.25666139e+00 7.16868956e+00 2.62294050e+01 | 7.25666139e+00 7.16868956e+00 2.62294050e+01 11 -1.12448970e-01 -9.54508666e+00 2.37957355e+01 | -1.12448970e-01 -9.54508666e+00 2.37957355e+01 12 -5.62482498e+00 8.07831301e+00 -2.78950278e+01 | -5.62482498e+00 8.07831301e+00 -2.78950278e+01 13 -1.51938744e+00 -5.70191591e+00 -2.21301128e+01 | -1.51938744e+00 -5.70191591e+00 -2.21301128e+01 14 7.25666139e+00 7.16868956e+00 2.62294050e+01 | 7.25666139e+00 7.16868956e+00 2.62294050e+01 15 -1.12448970e-01 -9.54508666e+00 2.37957355e+01 | -1.12448970e-01 -9.54508666e+00 2.37957355e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 183.26583738175574 2^p V(r_1,...,r_N) = 183.2658373817556 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 -7.36282424e+00 -2.36282057e+01 3.68091809e+00 | -7.36282424e+00 -2.36282057e+01 3.68091809e+00 1 7.09566933e+00 2.01639028e+01 6.83101204e+00 | 7.09566933e+00 2.01639028e+01 6.83101204e+00 2 4.07858230e+00 -1.94328037e+01 -1.72256406e+00 | 4.07858230e+00 -1.94328037e+01 -1.72256406e+00 3 -3.81142738e+00 2.28971065e+01 -8.78936607e+00 | -3.81142738e+00 2.28971065e+01 -8.78936607e+00 4 -7.36282424e+00 -2.36282057e+01 3.68091809e+00 | -7.36282424e+00 -2.36282057e+01 3.68091809e+00 5 7.09566933e+00 2.01639028e+01 6.83101204e+00 | 7.09566933e+00 2.01639028e+01 6.83101204e+00 6 4.07858230e+00 -1.94328037e+01 -1.72256406e+00 | 4.07858230e+00 -1.94328037e+01 -1.72256406e+00 7 -3.81142738e+00 2.28971065e+01 -8.78936607e+00 | -3.81142738e+00 2.28971065e+01 -8.78936607e+00 8 -7.36282424e+00 -2.36282057e+01 3.68091809e+00 | -7.36282424e+00 -2.36282057e+01 3.68091809e+00 9 7.09566933e+00 2.01639028e+01 6.83101204e+00 | 7.09566933e+00 2.01639028e+01 6.83101204e+00 10 4.07858230e+00 -1.94328037e+01 -1.72256406e+00 | 4.07858230e+00 -1.94328037e+01 -1.72256406e+00 11 -3.81142738e+00 2.28971065e+01 -8.78936607e+00 | -3.81142738e+00 2.28971065e+01 -8.78936607e+00 12 -7.36282424e+00 -2.36282057e+01 3.68091809e+00 | -7.36282424e+00 -2.36282057e+01 3.68091809e+00 13 7.09566933e+00 2.01639028e+01 6.83101204e+00 | 7.09566933e+00 2.01639028e+01 6.83101204e+00 14 4.07858230e+00 -1.94328037e+01 -1.72256406e+00 | 4.07858230e+00 -1.94328037e+01 -1.72256406e+00 15 -3.81142738e+00 2.28971065e+01 -8.78936607e+00 | -3.81142738e+00 2.28971065e+01 -8.78936607e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 66.56269554075382 2^p V(r_1,...,r_N) = 66.56269554075384 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 -2.48808252e+00 -1.98890431e+01 -1.77870076e+01 | -2.48808252e+00 -1.98890431e+01 -1.77870076e+01 1 -1.79245977e+00 1.31152155e+01 -1.59777198e+01 | -1.79245977e+00 1.31152155e+01 -1.59777198e+01 2 4.42692563e+00 -1.19194608e+01 1.61264167e+01 | 4.42692563e+00 -1.19194608e+01 1.61264167e+01 3 -1.46383335e-01 1.86932884e+01 1.76383107e+01 | -1.46383335e-01 1.86932884e+01 1.76383107e+01 4 -2.48808252e+00 -1.98890431e+01 -1.77870076e+01 | -2.48808252e+00 -1.98890431e+01 -1.77870076e+01 5 -1.79245977e+00 1.31152155e+01 -1.59777198e+01 | -1.79245977e+00 1.31152155e+01 -1.59777198e+01 6 4.42692563e+00 -1.19194608e+01 1.61264167e+01 | 4.42692563e+00 -1.19194608e+01 1.61264167e+01 7 -1.46383335e-01 1.86932884e+01 1.76383107e+01 | -1.46383335e-01 1.86932884e+01 1.76383107e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 160.40175280352875 2^p V(r_1,...,r_N) = 160.40175280352878 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 -1.91767700e+01 4.34521457e+00 -6.12133095e+00 | -1.91767700e+01 4.34521457e+00 -6.12133095e+00 1 1.87662893e+01 -2.91987430e+00 -1.05425601e+01 | 1.87662893e+01 -2.91987430e+00 -1.05425601e+01 2 1.83437659e+01 3.47322376e+00 1.05502201e+01 | 1.83437659e+01 3.47322376e+00 1.05502201e+01 3 -1.79332852e+01 -4.89856403e+00 6.11367097e+00 | -1.79332852e+01 -4.89856403e+00 6.11367097e+00 4 -1.91767700e+01 4.34521457e+00 -6.12133095e+00 | -1.91767700e+01 4.34521457e+00 -6.12133095e+00 5 1.87662893e+01 -2.91987430e+00 -1.05425601e+01 | 1.87662893e+01 -2.91987430e+00 -1.05425601e+01 6 1.83437659e+01 3.47322376e+00 1.05502201e+01 | 1.83437659e+01 3.47322376e+00 1.05502201e+01 7 -1.79332852e+01 -4.89856403e+00 6.11367097e+00 | -1.79332852e+01 -4.89856403e+00 6.11367097e+00 8 -1.91767700e+01 4.34521457e+00 -6.12133095e+00 | -1.91767700e+01 4.34521457e+00 -6.12133095e+00 9 1.87662893e+01 -2.91987430e+00 -1.05425601e+01 | 1.87662893e+01 -2.91987430e+00 -1.05425601e+01 10 1.83437659e+01 3.47322376e+00 1.05502201e+01 | 1.83437659e+01 3.47322376e+00 1.05502201e+01 11 -1.79332852e+01 -4.89856403e+00 6.11367097e+00 | -1.79332852e+01 -4.89856403e+00 6.11367097e+00 12 -1.91767700e+01 4.34521457e+00 -6.12133095e+00 | -1.91767700e+01 4.34521457e+00 -6.12133095e+00 13 1.87662893e+01 -2.91987430e+00 -1.05425601e+01 | 1.87662893e+01 -2.91987430e+00 -1.05425601e+01 14 1.83437659e+01 3.47322376e+00 1.05502201e+01 | 1.83437659e+01 3.47322376e+00 1.05502201e+01 15 -1.79332852e+01 -4.89856403e+00 6.11367097e+00 | -1.79332852e+01 -4.89856403e+00 6.11367097e+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)) = 72.56874212475631 2^p V(r_1,...,r_N) = 72.56874212475631 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 -1.76342613e+01 4.78472665e+00 -1.69587108e+01 | -1.76342613e+01 4.78472665e+00 -1.69587108e+01 1 1.83518623e+01 -4.41237823e+00 -1.67800717e+01 | 1.83518623e+01 -4.41237823e+00 -1.67800717e+01 2 1.71285469e+01 3.30549011e+00 1.76996031e+01 | 1.71285469e+01 3.30549011e+00 1.76996031e+01 3 -1.78461479e+01 -3.67783853e+00 1.60391795e+01 | -1.78461479e+01 -3.67783853e+00 1.60391795e+01 4 -1.76342613e+01 4.78472665e+00 -1.69587108e+01 | -1.76342613e+01 4.78472665e+00 -1.69587108e+01 5 1.83518623e+01 -4.41237823e+00 -1.67800717e+01 | 1.83518623e+01 -4.41237823e+00 -1.67800717e+01 6 1.71285469e+01 3.30549011e+00 1.76996031e+01 | 1.71285469e+01 3.30549011e+00 1.76996031e+01 7 -1.78461479e+01 -3.67783853e+00 1.60391795e+01 | -1.78461479e+01 -3.67783853e+00 1.60391795e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 56.95359855414395 2^p V(r_1,...,r_N) = 56.953598554143944 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 -1.19777407e+01 -1.50497876e+01 3.94000863e+00 | -1.19777407e+01 -1.50497876e+01 3.94000863e+00 1 1.34769479e+01 1.56929961e+01 6.45963476e+00 | 1.34769479e+01 1.56929961e+01 6.45963476e+00 2 1.52770764e+01 -1.32131235e+01 -3.84244612e+00 | 1.52770764e+01 -1.32131235e+01 -3.84244612e+00 3 -1.67762836e+01 1.25699150e+01 -6.55719727e+00 | -1.67762836e+01 1.25699150e+01 -6.55719727e+00 4 -1.19777407e+01 -1.50497876e+01 3.94000863e+00 | -1.19777407e+01 -1.50497876e+01 3.94000863e+00 5 1.34769479e+01 1.56929961e+01 6.45963476e+00 | 1.34769479e+01 1.56929961e+01 6.45963476e+00 6 1.52770764e+01 -1.32131235e+01 -3.84244612e+00 | 1.52770764e+01 -1.32131235e+01 -3.84244612e+00 7 -1.67762836e+01 1.25699150e+01 -6.55719727e+00 | -1.67762836e+01 1.25699150e+01 -6.55719727e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = TTT (Configuration in file "config-I-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)) = 10905.325762969682 2^p V(r_1,...,r_N) = 10905.325762969656 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 -8.26676699e+01 -9.54727895e+01 -1.64480692e+02 | -8.26676699e+01 -9.54727895e+01 -1.64480692e+02 1 1.51692830e+02 7.56080878e+01 -1.86338455e+02 | 1.51692830e+02 7.56080878e+01 -1.86338455e+02 2 4.19581518e+01 -6.13499366e+01 1.63040267e+02 | 4.19581518e+01 -6.13499366e+01 1.63040267e+02 3 -1.10983311e+02 8.12146383e+01 1.87778880e+02 | -1.10983311e+02 8.12146383e+01 1.87778880e+02 4 -8.26676699e+01 -9.54727895e+01 -1.64480692e+02 | -8.26676699e+01 -9.54727895e+01 -1.64480692e+02 5 1.51692830e+02 7.56080878e+01 -1.86338455e+02 | 1.51692830e+02 7.56080878e+01 -1.86338455e+02 6 4.19581518e+01 -6.13499366e+01 1.63040267e+02 | 4.19581518e+01 -6.13499366e+01 1.63040267e+02 7 -1.10983311e+02 8.12146383e+01 1.87778880e+02 | -1.10983311e+02 8.12146383e+01 1.87778880e+02 8 -8.26676699e+01 -9.54727895e+01 -1.64480692e+02 | -8.26676699e+01 -9.54727895e+01 -1.64480692e+02 9 1.51692830e+02 7.56080878e+01 -1.86338455e+02 | 1.51692830e+02 7.56080878e+01 -1.86338455e+02 10 4.19581518e+01 -6.13499366e+01 1.63040267e+02 | 4.19581518e+01 -6.13499366e+01 1.63040267e+02 11 -1.10983311e+02 8.12146383e+01 1.87778880e+02 | -1.10983311e+02 8.12146383e+01 1.87778880e+02 12 -8.26676699e+01 -9.54727895e+01 -1.64480692e+02 | -8.26676699e+01 -9.54727895e+01 -1.64480692e+02 13 1.51692830e+02 7.56080878e+01 -1.86338455e+02 | 1.51692830e+02 7.56080878e+01 -1.86338455e+02 14 4.19581518e+01 -6.13499366e+01 1.63040267e+02 | 4.19581518e+01 -6.13499366e+01 1.63040267e+02 15 -1.10983311e+02 8.12146383e+01 1.87778880e+02 | -1.10983311e+02 8.12146383e+01 1.87778880e+02 16 -8.26676699e+01 -9.54727895e+01 -1.64480692e+02 | -8.26676699e+01 -9.54727895e+01 -1.64480692e+02 17 1.51692830e+02 7.56080878e+01 -1.86338455e+02 | 1.51692830e+02 7.56080878e+01 -1.86338455e+02 18 4.19581518e+01 -6.13499366e+01 1.63040267e+02 | 4.19581518e+01 -6.13499366e+01 1.63040267e+02 19 -1.10983311e+02 8.12146383e+01 1.87778880e+02 | -1.10983311e+02 8.12146383e+01 1.87778880e+02 20 -8.26676699e+01 -9.54727895e+01 -1.64480692e+02 | -8.26676699e+01 -9.54727895e+01 -1.64480692e+02 21 1.51692830e+02 7.56080878e+01 -1.86338455e+02 | 1.51692830e+02 7.56080878e+01 -1.86338455e+02 22 4.19581518e+01 -6.13499366e+01 1.63040267e+02 | 4.19581518e+01 -6.13499366e+01 1.63040267e+02 23 -1.10983311e+02 8.12146383e+01 1.87778880e+02 | -1.10983311e+02 8.12146383e+01 1.87778880e+02 24 -8.26676699e+01 -9.54727895e+01 -1.64480692e+02 | -8.26676699e+01 -9.54727895e+01 -1.64480692e+02 25 1.51692830e+02 7.56080878e+01 -1.86338455e+02 | 1.51692830e+02 7.56080878e+01 -1.86338455e+02 26 4.19581518e+01 -6.13499366e+01 1.63040267e+02 | 4.19581518e+01 -6.13499366e+01 1.63040267e+02 27 -1.10983311e+02 8.12146383e+01 1.87778880e+02 | -1.10983311e+02 8.12146383e+01 1.87778880e+02 28 -8.26676699e+01 -9.54727895e+01 -1.64480692e+02 | -8.26676699e+01 -9.54727895e+01 -1.64480692e+02 29 1.51692830e+02 7.56080878e+01 -1.86338455e+02 | 1.51692830e+02 7.56080878e+01 -1.86338455e+02 30 4.19581518e+01 -6.13499366e+01 1.63040267e+02 | 4.19581518e+01 -6.13499366e+01 1.63040267e+02 31 -1.10983311e+02 8.12146383e+01 1.87778880e+02 | -1.10983311e+02 8.12146383e+01 1.87778880e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = TTF (Configuration in file "config-I-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)) = 4105.2146313072035 2^p V(r_1,...,r_N) = 4105.214631307214 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 -7.68095844e+01 -1.86877052e+02 -3.96222518e+02 | -7.68095844e+01 -1.86877052e+02 -3.96222518e+02 1 7.88132471e+01 1.57696054e+02 -2.89446517e+02 | 7.88132471e+01 1.57696054e+02 -2.89446517e+02 2 1.58676084e+01 -1.16441608e+02 3.46439887e+02 | 1.58676084e+01 -1.16441608e+02 3.46439887e+02 3 -1.78712711e+01 1.45622606e+02 3.39229148e+02 | -1.78712711e+01 1.45622606e+02 3.39229148e+02 4 -7.68095844e+01 -1.86877052e+02 -3.96222518e+02 | -7.68095844e+01 -1.86877052e+02 -3.96222518e+02 5 7.88132471e+01 1.57696054e+02 -2.89446517e+02 | 7.88132471e+01 1.57696054e+02 -2.89446517e+02 6 1.58676084e+01 -1.16441608e+02 3.46439887e+02 | 1.58676084e+01 -1.16441608e+02 3.46439887e+02 7 -1.78712711e+01 1.45622606e+02 3.39229148e+02 | -1.78712711e+01 1.45622606e+02 3.39229148e+02 8 -7.68095844e+01 -1.86877052e+02 -3.96222518e+02 | -7.68095844e+01 -1.86877052e+02 -3.96222518e+02 9 7.88132471e+01 1.57696054e+02 -2.89446517e+02 | 7.88132471e+01 1.57696054e+02 -2.89446517e+02 10 1.58676084e+01 -1.16441608e+02 3.46439887e+02 | 1.58676084e+01 -1.16441608e+02 3.46439887e+02 11 -1.78712711e+01 1.45622606e+02 3.39229148e+02 | -1.78712711e+01 1.45622606e+02 3.39229148e+02 12 -7.68095844e+01 -1.86877052e+02 -3.96222518e+02 | -7.68095844e+01 -1.86877052e+02 -3.96222518e+02 13 7.88132471e+01 1.57696054e+02 -2.89446517e+02 | 7.88132471e+01 1.57696054e+02 -2.89446517e+02 14 1.58676084e+01 -1.16441608e+02 3.46439887e+02 | 1.58676084e+01 -1.16441608e+02 3.46439887e+02 15 -1.78712711e+01 1.45622606e+02 3.39229148e+02 | -1.78712711e+01 1.45622606e+02 3.39229148e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = TFT (Configuration in file "config-I-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)) = 3827.0359227765102 2^p V(r_1,...,r_N) = 3827.0359227765207 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 5.97555460e+01 -3.38676351e+02 -8.74010432e+01 | 5.97555460e+01 -3.38676351e+02 -8.74010432e+01 1 -1.56241770e+02 3.56526376e+02 -1.39094709e+02 | -1.56241770e+02 3.56526376e+02 -1.39094709e+02 2 -4.08820747e+01 -2.81546113e+02 5.58780781e+01 | -4.08820747e+01 -2.81546113e+02 5.58780781e+01 3 1.37368299e+02 2.63696088e+02 1.70617674e+02 | 1.37368299e+02 2.63696088e+02 1.70617674e+02 4 5.97555460e+01 -3.38676351e+02 -8.74010432e+01 | 5.97555460e+01 -3.38676351e+02 -8.74010432e+01 5 -1.56241770e+02 3.56526376e+02 -1.39094709e+02 | -1.56241770e+02 3.56526376e+02 -1.39094709e+02 6 -4.08820747e+01 -2.81546113e+02 5.58780781e+01 | -4.08820747e+01 -2.81546113e+02 5.58780781e+01 7 1.37368299e+02 2.63696088e+02 1.70617674e+02 | 1.37368299e+02 2.63696088e+02 1.70617674e+02 8 5.97555460e+01 -3.38676351e+02 -8.74010432e+01 | 5.97555460e+01 -3.38676351e+02 -8.74010432e+01 9 -1.56241770e+02 3.56526376e+02 -1.39094709e+02 | -1.56241770e+02 3.56526376e+02 -1.39094709e+02 10 -4.08820747e+01 -2.81546113e+02 5.58780781e+01 | -4.08820747e+01 -2.81546113e+02 5.58780781e+01 11 1.37368299e+02 2.63696088e+02 1.70617674e+02 | 1.37368299e+02 2.63696088e+02 1.70617674e+02 12 5.97555460e+01 -3.38676351e+02 -8.74010432e+01 | 5.97555460e+01 -3.38676351e+02 -8.74010432e+01 13 -1.56241770e+02 3.56526376e+02 -1.39094709e+02 | -1.56241770e+02 3.56526376e+02 -1.39094709e+02 14 -4.08820747e+01 -2.81546113e+02 5.58780781e+01 | -4.08820747e+01 -2.81546113e+02 5.58780781e+01 15 1.37368299e+02 2.63696088e+02 1.70617674e+02 | 1.37368299e+02 2.63696088e+02 1.70617674e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = TFF (Configuration in file "config-I-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)) = 1087.3840633130264 2^p V(r_1,...,r_N) = 1087.384063313026 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 -1.01073946e+02 -1.98259994e+02 -2.40094631e+02 | -1.01073946e+02 -1.98259994e+02 -2.40094631e+02 1 5.53034805e+01 2.34539528e+02 -1.77606034e+02 | 5.53034805e+01 2.34539528e+02 -1.77606034e+02 2 7.75253633e+01 -2.14896183e+02 2.11023015e+02 | 7.75253633e+01 -2.14896183e+02 2.11023015e+02 3 -3.17548979e+01 1.78616648e+02 2.06677650e+02 | -3.17548979e+01 1.78616648e+02 2.06677650e+02 4 -1.01073946e+02 -1.98259994e+02 -2.40094631e+02 | -1.01073946e+02 -1.98259994e+02 -2.40094631e+02 5 5.53034805e+01 2.34539528e+02 -1.77606034e+02 | 5.53034805e+01 2.34539528e+02 -1.77606034e+02 6 7.75253633e+01 -2.14896183e+02 2.11023015e+02 | 7.75253633e+01 -2.14896183e+02 2.11023015e+02 7 -3.17548979e+01 1.78616648e+02 2.06677650e+02 | -3.17548979e+01 1.78616648e+02 2.06677650e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = FTT (Configuration in file "config-I-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)) = 3781.9818440582158 2^p V(r_1,...,r_N) = 3781.9818440582276 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 -2.99911443e+02 -1.34731999e+02 1.75126147e+02 | -2.99911443e+02 -1.34731999e+02 1.75126147e+02 1 3.10916244e+02 5.20722400e+01 1.05349224e+02 | 3.10916244e+02 5.20722400e+01 1.05349224e+02 2 3.02887207e+02 -8.78776709e+01 -1.36153798e+02 | 3.02887207e+02 -8.78776709e+01 -1.36153798e+02 3 -3.13892008e+02 1.70537430e+02 -1.44321573e+02 | -3.13892008e+02 1.70537430e+02 -1.44321573e+02 4 -2.99911443e+02 -1.34731999e+02 1.75126147e+02 | -2.99911443e+02 -1.34731999e+02 1.75126147e+02 5 3.10916244e+02 5.20722400e+01 1.05349224e+02 | 3.10916244e+02 5.20722400e+01 1.05349224e+02 6 3.02887207e+02 -8.78776709e+01 -1.36153798e+02 | 3.02887207e+02 -8.78776709e+01 -1.36153798e+02 7 -3.13892008e+02 1.70537430e+02 -1.44321573e+02 | -3.13892008e+02 1.70537430e+02 -1.44321573e+02 8 -2.99911443e+02 -1.34731999e+02 1.75126147e+02 | -2.99911443e+02 -1.34731999e+02 1.75126147e+02 9 3.10916244e+02 5.20722400e+01 1.05349224e+02 | 3.10916244e+02 5.20722400e+01 1.05349224e+02 10 3.02887207e+02 -8.78776709e+01 -1.36153798e+02 | 3.02887207e+02 -8.78776709e+01 -1.36153798e+02 11 -3.13892008e+02 1.70537430e+02 -1.44321573e+02 | -3.13892008e+02 1.70537430e+02 -1.44321573e+02 12 -2.99911443e+02 -1.34731999e+02 1.75126147e+02 | -2.99911443e+02 -1.34731999e+02 1.75126147e+02 13 3.10916244e+02 5.20722400e+01 1.05349224e+02 | 3.10916244e+02 5.20722400e+01 1.05349224e+02 14 3.02887207e+02 -8.78776709e+01 -1.36153798e+02 | 3.02887207e+02 -8.78776709e+01 -1.36153798e+02 15 -3.13892008e+02 1.70537430e+02 -1.44321573e+02 | -3.13892008e+02 1.70537430e+02 -1.44321573e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = FTF (Configuration in file "config-I-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)) = 1085.9313099552398 2^p V(r_1,...,r_N) = 1085.9313099552396 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 -2.03821501e+02 4.07993796e+01 -1.98576698e+02 | -2.03821501e+02 4.07993796e+01 -1.98576698e+02 1 2.09350728e+02 -3.20352792e+01 -1.96068802e+02 | 2.09350728e+02 -3.20352792e+01 -1.96068802e+02 2 2.22327099e+02 5.99313628e+01 1.87904442e+02 | 2.22327099e+02 5.99313628e+01 1.87904442e+02 3 -2.27856326e+02 -6.86954632e+01 2.06741058e+02 | -2.27856326e+02 -6.86954632e+01 2.06741058e+02 4 -2.03821501e+02 4.07993796e+01 -1.98576698e+02 | -2.03821501e+02 4.07993796e+01 -1.98576698e+02 5 2.09350728e+02 -3.20352792e+01 -1.96068802e+02 | 2.09350728e+02 -3.20352792e+01 -1.96068802e+02 6 2.22327099e+02 5.99313628e+01 1.87904442e+02 | 2.22327099e+02 5.99313628e+01 1.87904442e+02 7 -2.27856326e+02 -6.86954632e+01 2.06741058e+02 | -2.27856326e+02 -6.86954632e+01 2.06741058e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = FFT (Configuration in file "config-I-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)) = 1020.4324300388834 2^p V(r_1,...,r_N) = 1020.4324300388832 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 -1.92140361e+02 -1.88044354e+02 3.46494997e+01 | -1.92140361e+02 -1.88044354e+02 3.46494997e+01 1 1.91308591e+02 1.96293113e+02 4.65662629e+01 | 1.91308591e+02 1.96293113e+02 4.65662629e+01 2 2.08741707e+02 -1.89494185e+02 -4.84872616e+01 | 2.08741707e+02 -1.89494185e+02 -4.84872616e+01 3 -2.07909937e+02 1.81245427e+02 -3.27285010e+01 | -2.07909937e+02 1.81245427e+02 -3.27285010e+01 4 -1.92140361e+02 -1.88044354e+02 3.46494997e+01 | -1.92140361e+02 -1.88044354e+02 3.46494997e+01 5 1.91308591e+02 1.96293113e+02 4.65662629e+01 | 1.91308591e+02 1.96293113e+02 4.65662629e+01 6 2.08741707e+02 -1.89494185e+02 -4.84872616e+01 | 2.08741707e+02 -1.89494185e+02 -4.84872616e+01 7 -2.07909937e+02 1.81245427e+02 -3.27285010e+01 | -2.07909937e+02 1.81245427e+02 -3.27285010e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = TTT (Configuration in file "config-K-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)) = 4263.225487574419 2^p V(r_1,...,r_N) = 4263.2254875744175 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 -9.97907638e+01 3.51539559e+01 -2.31589155e+01 | -9.97907638e+01 3.51539559e+01 -2.31589155e+01 1 7.81791435e+01 -2.57103901e+01 -2.50790378e+01 | 7.81791435e+01 -2.57103901e+01 -2.50790378e+01 2 4.62799403e+01 -4.11192684e+01 3.20404603e+01 | 4.62799403e+01 -4.11192684e+01 3.20404603e+01 3 -2.46683200e+01 3.16757026e+01 1.61974931e+01 | -2.46683200e+01 3.16757026e+01 1.61974931e+01 4 -9.97907638e+01 3.51539559e+01 -2.31589155e+01 | -9.97907638e+01 3.51539559e+01 -2.31589155e+01 5 7.81791435e+01 -2.57103901e+01 -2.50790378e+01 | 7.81791435e+01 -2.57103901e+01 -2.50790378e+01 6 4.62799403e+01 -4.11192684e+01 3.20404603e+01 | 4.62799403e+01 -4.11192684e+01 3.20404603e+01 7 -2.46683200e+01 3.16757026e+01 1.61974931e+01 | -2.46683200e+01 3.16757026e+01 1.61974931e+01 8 -9.97907638e+01 3.51539559e+01 -2.31589155e+01 | -9.97907638e+01 3.51539559e+01 -2.31589155e+01 9 7.81791435e+01 -2.57103901e+01 -2.50790378e+01 | 7.81791435e+01 -2.57103901e+01 -2.50790378e+01 10 4.62799403e+01 -4.11192684e+01 3.20404603e+01 | 4.62799403e+01 -4.11192684e+01 3.20404603e+01 11 -2.46683200e+01 3.16757026e+01 1.61974931e+01 | -2.46683200e+01 3.16757026e+01 1.61974931e+01 12 -9.97907638e+01 3.51539559e+01 -2.31589155e+01 | -9.97907638e+01 3.51539559e+01 -2.31589155e+01 13 7.81791435e+01 -2.57103901e+01 -2.50790378e+01 | 7.81791435e+01 -2.57103901e+01 -2.50790378e+01 14 4.62799403e+01 -4.11192684e+01 3.20404603e+01 | 4.62799403e+01 -4.11192684e+01 3.20404603e+01 15 -2.46683200e+01 3.16757026e+01 1.61974931e+01 | -2.46683200e+01 3.16757026e+01 1.61974931e+01 16 -9.97907638e+01 3.51539559e+01 -2.31589155e+01 | -9.97907638e+01 3.51539559e+01 -2.31589155e+01 17 7.81791435e+01 -2.57103901e+01 -2.50790378e+01 | 7.81791435e+01 -2.57103901e+01 -2.50790378e+01 18 4.62799403e+01 -4.11192684e+01 3.20404603e+01 | 4.62799403e+01 -4.11192684e+01 3.20404603e+01 19 -2.46683200e+01 3.16757026e+01 1.61974931e+01 | -2.46683200e+01 3.16757026e+01 1.61974931e+01 20 -9.97907638e+01 3.51539559e+01 -2.31589155e+01 | -9.97907638e+01 3.51539559e+01 -2.31589155e+01 21 7.81791435e+01 -2.57103901e+01 -2.50790378e+01 | 7.81791435e+01 -2.57103901e+01 -2.50790378e+01 22 4.62799403e+01 -4.11192684e+01 3.20404603e+01 | 4.62799403e+01 -4.11192684e+01 3.20404603e+01 23 -2.46683200e+01 3.16757026e+01 1.61974931e+01 | -2.46683200e+01 3.16757026e+01 1.61974931e+01 24 -9.97907638e+01 3.51539559e+01 -2.31589155e+01 | -9.97907638e+01 3.51539559e+01 -2.31589155e+01 25 7.81791435e+01 -2.57103901e+01 -2.50790378e+01 | 7.81791435e+01 -2.57103901e+01 -2.50790378e+01 26 4.62799403e+01 -4.11192684e+01 3.20404603e+01 | 4.62799403e+01 -4.11192684e+01 3.20404603e+01 27 -2.46683200e+01 3.16757026e+01 1.61974931e+01 | -2.46683200e+01 3.16757026e+01 1.61974931e+01 28 -9.97907638e+01 3.51539559e+01 -2.31589155e+01 | -9.97907638e+01 3.51539559e+01 -2.31589155e+01 29 7.81791435e+01 -2.57103901e+01 -2.50790378e+01 | 7.81791435e+01 -2.57103901e+01 -2.50790378e+01 30 4.62799403e+01 -4.11192684e+01 3.20404603e+01 | 4.62799403e+01 -4.11192684e+01 3.20404603e+01 31 -2.46683200e+01 3.16757026e+01 1.61974931e+01 | -2.46683200e+01 3.16757026e+01 1.61974931e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = TTF (Configuration in file "config-K-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)) = 1499.7828321804327 2^p V(r_1,...,r_N) = 1499.7828321804332 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 -5.98284566e+01 1.89525790e+01 -1.31294939e+02 | -5.98284566e+01 1.89525790e+01 -1.31294939e+02 1 3.96349487e+01 -4.75247650e+01 -1.27273820e+02 | 3.96349487e+01 -4.75247650e+01 -1.27273820e+02 2 8.97049927e+01 -5.53539377e+01 1.21721787e+02 | 8.97049927e+01 -5.53539377e+01 1.21721787e+02 3 -6.95114849e+01 8.39261237e+01 1.36846973e+02 | -6.95114849e+01 8.39261237e+01 1.36846973e+02 4 -5.98284566e+01 1.89525790e+01 -1.31294939e+02 | -5.98284566e+01 1.89525790e+01 -1.31294939e+02 5 3.96349487e+01 -4.75247650e+01 -1.27273820e+02 | 3.96349487e+01 -4.75247650e+01 -1.27273820e+02 6 8.97049927e+01 -5.53539377e+01 1.21721787e+02 | 8.97049927e+01 -5.53539377e+01 1.21721787e+02 7 -6.95114849e+01 8.39261237e+01 1.36846973e+02 | -6.95114849e+01 8.39261237e+01 1.36846973e+02 8 -5.98284566e+01 1.89525790e+01 -1.31294939e+02 | -5.98284566e+01 1.89525790e+01 -1.31294939e+02 9 3.96349487e+01 -4.75247650e+01 -1.27273820e+02 | 3.96349487e+01 -4.75247650e+01 -1.27273820e+02 10 8.97049927e+01 -5.53539377e+01 1.21721787e+02 | 8.97049927e+01 -5.53539377e+01 1.21721787e+02 11 -6.95114849e+01 8.39261237e+01 1.36846973e+02 | -6.95114849e+01 8.39261237e+01 1.36846973e+02 12 -5.98284566e+01 1.89525790e+01 -1.31294939e+02 | -5.98284566e+01 1.89525790e+01 -1.31294939e+02 13 3.96349487e+01 -4.75247650e+01 -1.27273820e+02 | 3.96349487e+01 -4.75247650e+01 -1.27273820e+02 14 8.97049927e+01 -5.53539377e+01 1.21721787e+02 | 8.97049927e+01 -5.53539377e+01 1.21721787e+02 15 -6.95114849e+01 8.39261237e+01 1.36846973e+02 | -6.95114849e+01 8.39261237e+01 1.36846973e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = TFT (Configuration in file "config-K-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)) = 2010.5354032424757 2^p V(r_1,...,r_N) = 2010.5354032424766 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 -1.26260968e+02 -2.10547716e+02 -1.08957584e+02 | -1.26260968e+02 -2.10547716e+02 -1.08957584e+02 1 6.23138719e+01 2.47599636e+02 -1.14898157e+02 | 6.23138719e+01 2.47599636e+02 -1.14898157e+02 2 8.86500878e+01 -2.03090150e+02 1.57068949e+02 | 8.86500878e+01 -2.03090150e+02 1.57068949e+02 3 -2.47029916e+01 1.66038229e+02 6.67867923e+01 | -2.47029916e+01 1.66038229e+02 6.67867923e+01 4 -1.26260968e+02 -2.10547716e+02 -1.08957584e+02 | -1.26260968e+02 -2.10547716e+02 -1.08957584e+02 5 6.23138719e+01 2.47599636e+02 -1.14898157e+02 | 6.23138719e+01 2.47599636e+02 -1.14898157e+02 6 8.86500878e+01 -2.03090150e+02 1.57068949e+02 | 8.86500878e+01 -2.03090150e+02 1.57068949e+02 7 -2.47029916e+01 1.66038229e+02 6.67867923e+01 | -2.47029916e+01 1.66038229e+02 6.67867923e+01 8 -1.26260968e+02 -2.10547716e+02 -1.08957584e+02 | -1.26260968e+02 -2.10547716e+02 -1.08957584e+02 9 6.23138719e+01 2.47599636e+02 -1.14898157e+02 | 6.23138719e+01 2.47599636e+02 -1.14898157e+02 10 8.86500878e+01 -2.03090150e+02 1.57068949e+02 | 8.86500878e+01 -2.03090150e+02 1.57068949e+02 11 -2.47029916e+01 1.66038229e+02 6.67867923e+01 | -2.47029916e+01 1.66038229e+02 6.67867923e+01 12 -1.26260968e+02 -2.10547716e+02 -1.08957584e+02 | -1.26260968e+02 -2.10547716e+02 -1.08957584e+02 13 6.23138719e+01 2.47599636e+02 -1.14898157e+02 | 6.23138719e+01 2.47599636e+02 -1.14898157e+02 14 8.86500878e+01 -2.03090150e+02 1.57068949e+02 | 8.86500878e+01 -2.03090150e+02 1.57068949e+02 15 -2.47029916e+01 1.66038229e+02 6.67867923e+01 | -2.47029916e+01 1.66038229e+02 6.67867923e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = TFF (Configuration in file "config-K-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)) = 722.7968782654518 2^p V(r_1,...,r_N) = 722.7968782654519 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 -2.46906659e+01 -1.65597729e+02 -1.52848214e+02 | -2.46906659e+01 -1.65597729e+02 -1.52848214e+02 1 3.97083360e+01 1.71019824e+02 -1.40275580e+02 | 3.97083360e+01 1.71019824e+02 -1.40275580e+02 2 -4.58777144e+01 -1.73069232e+02 1.40172114e+02 | -4.58777144e+01 -1.73069232e+02 1.40172114e+02 3 3.08600443e+01 1.67647137e+02 1.52951680e+02 | 3.08600443e+01 1.67647137e+02 1.52951680e+02 4 -2.46906659e+01 -1.65597729e+02 -1.52848214e+02 | -2.46906659e+01 -1.65597729e+02 -1.52848214e+02 5 3.97083360e+01 1.71019824e+02 -1.40275580e+02 | 3.97083360e+01 1.71019824e+02 -1.40275580e+02 6 -4.58777144e+01 -1.73069232e+02 1.40172114e+02 | -4.58777144e+01 -1.73069232e+02 1.40172114e+02 7 3.08600443e+01 1.67647137e+02 1.52951680e+02 | 3.08600443e+01 1.67647137e+02 1.52951680e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = FTT (Configuration in file "config-K-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)) = 1365.1508410700733 2^p V(r_1,...,r_N) = 1365.1508410700742 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 -1.30626192e+02 -5.77821539e+01 -1.83349189e+01 | -1.30626192e+02 -5.77821539e+01 -1.83349189e+01 1 1.38528896e+02 5.00332521e+01 -4.05334729e+01 | 1.38528896e+02 5.00332521e+01 -4.05334729e+01 2 1.24516661e+02 -3.54766310e+01 2.10494070e+01 | 1.24516661e+02 -3.54766310e+01 2.10494070e+01 3 -1.32419365e+02 4.32255327e+01 3.78189849e+01 | -1.32419365e+02 4.32255327e+01 3.78189849e+01 4 -1.30626192e+02 -5.77821539e+01 -1.83349189e+01 | -1.30626192e+02 -5.77821539e+01 -1.83349189e+01 5 1.38528896e+02 5.00332521e+01 -4.05334729e+01 | 1.38528896e+02 5.00332521e+01 -4.05334729e+01 6 1.24516661e+02 -3.54766310e+01 2.10494070e+01 | 1.24516661e+02 -3.54766310e+01 2.10494070e+01 7 -1.32419365e+02 4.32255327e+01 3.78189849e+01 | -1.32419365e+02 4.32255327e+01 3.78189849e+01 8 -1.30626192e+02 -5.77821539e+01 -1.83349189e+01 | -1.30626192e+02 -5.77821539e+01 -1.83349189e+01 9 1.38528896e+02 5.00332521e+01 -4.05334729e+01 | 1.38528896e+02 5.00332521e+01 -4.05334729e+01 10 1.24516661e+02 -3.54766310e+01 2.10494070e+01 | 1.24516661e+02 -3.54766310e+01 2.10494070e+01 11 -1.32419365e+02 4.32255327e+01 3.78189849e+01 | -1.32419365e+02 4.32255327e+01 3.78189849e+01 12 -1.30626192e+02 -5.77821539e+01 -1.83349189e+01 | -1.30626192e+02 -5.77821539e+01 -1.83349189e+01 13 1.38528896e+02 5.00332521e+01 -4.05334729e+01 | 1.38528896e+02 5.00332521e+01 -4.05334729e+01 14 1.24516661e+02 -3.54766310e+01 2.10494070e+01 | 1.24516661e+02 -3.54766310e+01 2.10494070e+01 15 -1.32419365e+02 4.32255327e+01 3.78189849e+01 | -1.32419365e+02 4.32255327e+01 3.78189849e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = FTF (Configuration in file "config-K-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)) = 491.44070279197854 2^p V(r_1,...,r_N) = 491.4407027919785 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 -1.27878383e+02 -2.36364685e+01 -7.89069994e+01 | -1.27878383e+02 -2.36364685e+01 -7.89069994e+01 1 9.69148118e+01 9.53497117e-01 -1.22611519e+02 | 9.69148118e+01 9.53497117e-01 -1.22611519e+02 2 1.29478606e+02 4.28223903e+01 8.99754052e+01 | 1.29478606e+02 4.28223903e+01 8.99754052e+01 3 -9.85150354e+01 -2.01394189e+01 1.11543113e+02 | -9.85150354e+01 -2.01394189e+01 1.11543113e+02 4 -1.27878383e+02 -2.36364685e+01 -7.89069994e+01 | -1.27878383e+02 -2.36364685e+01 -7.89069994e+01 5 9.69148118e+01 9.53497117e-01 -1.22611519e+02 | 9.69148118e+01 9.53497117e-01 -1.22611519e+02 6 1.29478606e+02 4.28223903e+01 8.99754052e+01 | 1.29478606e+02 4.28223903e+01 8.99754052e+01 7 -9.85150354e+01 -2.01394189e+01 1.11543113e+02 | -9.85150354e+01 -2.01394189e+01 1.11543113e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = FFT (Configuration in file "config-K-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)) = 505.6975669238691 2^p V(r_1,...,r_N) = 505.69756692386915 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 -1.23409010e+02 -1.06261265e+02 8.20669250e+00 | -1.23409010e+02 -1.06261265e+02 8.20669250e+00 1 1.21381064e+02 1.12447614e+02 1.12616108e+01 | 1.21381064e+02 1.12447614e+02 1.12616108e+01 2 1.04135352e+02 -1.15176681e+02 -2.36941254e+01 | 1.04135352e+02 -1.15176681e+02 -2.36941254e+01 3 -1.02107406e+02 1.08990332e+02 4.22582215e+00 | -1.02107406e+02 1.08990332e+02 4.22582215e+00 4 -1.23409010e+02 -1.06261265e+02 8.20669250e+00 | -1.23409010e+02 -1.06261265e+02 8.20669250e+00 5 1.21381064e+02 1.12447614e+02 1.12616108e+01 | 1.21381064e+02 1.12447614e+02 1.12616108e+01 6 1.04135352e+02 -1.15176681e+02 -2.36941254e+01 | 1.04135352e+02 -1.15176681e+02 -2.36941254e+01 7 -1.02107406e+02 1.08990332e+02 4.22582215e+00 | -1.02107406e+02 1.08990332e+02 4.22582215e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TTT (Configuration in file "config-Li-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)) = 453.2794760243292 2^p V(r_1,...,r_N) = 453.2794760243278 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 1.06603432e+01 -6.09235358e+00 9.72369774e-01 | 1.06603432e+01 -6.09235358e+00 9.72369774e-01 1 2.05033842e+00 4.02894498e+00 -1.30201091e+01 | 2.05033842e+00 4.02894498e+00 -1.30201091e+01 2 -1.71325195e+01 -6.46563480e+00 2.74493353e+00 | -1.71325195e+01 -6.46563480e+00 2.74493353e+00 3 4.42183784e+00 8.52904339e+00 9.30280579e+00 | 4.42183784e+00 8.52904339e+00 9.30280579e+00 4 1.06603432e+01 -6.09235358e+00 9.72369774e-01 | 1.06603432e+01 -6.09235358e+00 9.72369774e-01 5 2.05033842e+00 4.02894498e+00 -1.30201091e+01 | 2.05033842e+00 4.02894498e+00 -1.30201091e+01 6 -1.71325195e+01 -6.46563480e+00 2.74493353e+00 | -1.71325195e+01 -6.46563480e+00 2.74493353e+00 7 4.42183784e+00 8.52904339e+00 9.30280579e+00 | 4.42183784e+00 8.52904339e+00 9.30280579e+00 8 1.06603432e+01 -6.09235358e+00 9.72369774e-01 | 1.06603432e+01 -6.09235358e+00 9.72369774e-01 9 2.05033842e+00 4.02894498e+00 -1.30201091e+01 | 2.05033842e+00 4.02894498e+00 -1.30201091e+01 10 -1.71325195e+01 -6.46563480e+00 2.74493353e+00 | -1.71325195e+01 -6.46563480e+00 2.74493353e+00 11 4.42183784e+00 8.52904339e+00 9.30280579e+00 | 4.42183784e+00 8.52904339e+00 9.30280579e+00 12 1.06603432e+01 -6.09235358e+00 9.72369774e-01 | 1.06603432e+01 -6.09235358e+00 9.72369774e-01 13 2.05033842e+00 4.02894498e+00 -1.30201091e+01 | 2.05033842e+00 4.02894498e+00 -1.30201091e+01 14 -1.71325195e+01 -6.46563480e+00 2.74493353e+00 | -1.71325195e+01 -6.46563480e+00 2.74493353e+00 15 4.42183784e+00 8.52904339e+00 9.30280579e+00 | 4.42183784e+00 8.52904339e+00 9.30280579e+00 16 1.06603432e+01 -6.09235358e+00 9.72369774e-01 | 1.06603432e+01 -6.09235358e+00 9.72369774e-01 17 2.05033842e+00 4.02894498e+00 -1.30201091e+01 | 2.05033842e+00 4.02894498e+00 -1.30201091e+01 18 -1.71325195e+01 -6.46563480e+00 2.74493353e+00 | -1.71325195e+01 -6.46563480e+00 2.74493353e+00 19 4.42183784e+00 8.52904339e+00 9.30280579e+00 | 4.42183784e+00 8.52904339e+00 9.30280579e+00 20 1.06603432e+01 -6.09235358e+00 9.72369774e-01 | 1.06603432e+01 -6.09235358e+00 9.72369774e-01 21 2.05033842e+00 4.02894498e+00 -1.30201091e+01 | 2.05033842e+00 4.02894498e+00 -1.30201091e+01 22 -1.71325195e+01 -6.46563480e+00 2.74493353e+00 | -1.71325195e+01 -6.46563480e+00 2.74493353e+00 23 4.42183784e+00 8.52904339e+00 9.30280579e+00 | 4.42183784e+00 8.52904339e+00 9.30280579e+00 24 1.06603432e+01 -6.09235358e+00 9.72369774e-01 | 1.06603432e+01 -6.09235358e+00 9.72369774e-01 25 2.05033842e+00 4.02894498e+00 -1.30201091e+01 | 2.05033842e+00 4.02894498e+00 -1.30201091e+01 26 -1.71325195e+01 -6.46563480e+00 2.74493353e+00 | -1.71325195e+01 -6.46563480e+00 2.74493353e+00 27 4.42183784e+00 8.52904339e+00 9.30280579e+00 | 4.42183784e+00 8.52904339e+00 9.30280579e+00 28 1.06603432e+01 -6.09235358e+00 9.72369774e-01 | 1.06603432e+01 -6.09235358e+00 9.72369774e-01 29 2.05033842e+00 4.02894498e+00 -1.30201091e+01 | 2.05033842e+00 4.02894498e+00 -1.30201091e+01 30 -1.71325195e+01 -6.46563480e+00 2.74493353e+00 | -1.71325195e+01 -6.46563480e+00 2.74493353e+00 31 4.42183784e+00 8.52904339e+00 9.30280579e+00 | 4.42183784e+00 8.52904339e+00 9.30280579e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TTF (Configuration in file "config-Li-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)) = 277.76589804605817 2^p V(r_1,...,r_N) = 277.7658980460578 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 -7.09687093e+00 1.01544635e+01 -3.52324220e+01 | -7.09687093e+00 1.01544635e+01 -3.52324220e+01 1 2.26523495e+01 3.78676655e-01 -4.64349395e+01 | 2.26523495e+01 3.78676655e-01 -4.64349395e+01 2 -3.11797437e+00 -1.29198726e+01 3.50193363e+01 | -3.11797437e+00 -1.29198726e+01 3.50193363e+01 3 -1.24375042e+01 2.38673248e+00 4.66480252e+01 | -1.24375042e+01 2.38673248e+00 4.66480252e+01 4 -7.09687093e+00 1.01544635e+01 -3.52324220e+01 | -7.09687093e+00 1.01544635e+01 -3.52324220e+01 5 2.26523495e+01 3.78676655e-01 -4.64349395e+01 | 2.26523495e+01 3.78676655e-01 -4.64349395e+01 6 -3.11797437e+00 -1.29198726e+01 3.50193363e+01 | -3.11797437e+00 -1.29198726e+01 3.50193363e+01 7 -1.24375042e+01 2.38673248e+00 4.66480252e+01 | -1.24375042e+01 2.38673248e+00 4.66480252e+01 8 -7.09687093e+00 1.01544635e+01 -3.52324220e+01 | -7.09687093e+00 1.01544635e+01 -3.52324220e+01 9 2.26523495e+01 3.78676655e-01 -4.64349395e+01 | 2.26523495e+01 3.78676655e-01 -4.64349395e+01 10 -3.11797437e+00 -1.29198726e+01 3.50193363e+01 | -3.11797437e+00 -1.29198726e+01 3.50193363e+01 11 -1.24375042e+01 2.38673248e+00 4.66480252e+01 | -1.24375042e+01 2.38673248e+00 4.66480252e+01 12 -7.09687093e+00 1.01544635e+01 -3.52324220e+01 | -7.09687093e+00 1.01544635e+01 -3.52324220e+01 13 2.26523495e+01 3.78676655e-01 -4.64349395e+01 | 2.26523495e+01 3.78676655e-01 -4.64349395e+01 14 -3.11797437e+00 -1.29198726e+01 3.50193363e+01 | -3.11797437e+00 -1.29198726e+01 3.50193363e+01 15 -1.24375042e+01 2.38673248e+00 4.66480252e+01 | -1.24375042e+01 2.38673248e+00 4.66480252e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TFT (Configuration in file "config-Li-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)) = 197.85013810087415 2^p V(r_1,...,r_N) = 197.85013810087398 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 6.72996713e+00 -2.94346468e+01 7.68012930e+00 | 6.72996713e+00 -2.94346468e+01 7.68012930e+00 1 -3.70264465e+00 2.92426245e+01 6.85116060e+00 | -3.70264465e+00 2.92426245e+01 6.85116060e+00 2 -6.98254877e+00 -2.90637410e+01 -5.84443299e+00 | -6.98254877e+00 -2.90637410e+01 -5.84443299e+00 3 3.95522629e+00 2.92557633e+01 -8.68685691e+00 | 3.95522629e+00 2.92557633e+01 -8.68685691e+00 4 6.72996713e+00 -2.94346468e+01 7.68012930e+00 | 6.72996713e+00 -2.94346468e+01 7.68012930e+00 5 -3.70264465e+00 2.92426245e+01 6.85116060e+00 | -3.70264465e+00 2.92426245e+01 6.85116060e+00 6 -6.98254877e+00 -2.90637410e+01 -5.84443299e+00 | -6.98254877e+00 -2.90637410e+01 -5.84443299e+00 7 3.95522629e+00 2.92557633e+01 -8.68685691e+00 | 3.95522629e+00 2.92557633e+01 -8.68685691e+00 8 6.72996713e+00 -2.94346468e+01 7.68012930e+00 | 6.72996713e+00 -2.94346468e+01 7.68012930e+00 9 -3.70264465e+00 2.92426245e+01 6.85116060e+00 | -3.70264465e+00 2.92426245e+01 6.85116060e+00 10 -6.98254877e+00 -2.90637410e+01 -5.84443299e+00 | -6.98254877e+00 -2.90637410e+01 -5.84443299e+00 11 3.95522629e+00 2.92557633e+01 -8.68685691e+00 | 3.95522629e+00 2.92557633e+01 -8.68685691e+00 12 6.72996713e+00 -2.94346468e+01 7.68012930e+00 | 6.72996713e+00 -2.94346468e+01 7.68012930e+00 13 -3.70264465e+00 2.92426245e+01 6.85116060e+00 | -3.70264465e+00 2.92426245e+01 6.85116060e+00 14 -6.98254877e+00 -2.90637410e+01 -5.84443299e+00 | -6.98254877e+00 -2.90637410e+01 -5.84443299e+00 15 3.95522629e+00 2.92557633e+01 -8.68685691e+00 | 3.95522629e+00 2.92557633e+01 -8.68685691e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TFF (Configuration in file "config-Li-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)) = 95.61409784111675 2^p V(r_1,...,r_N) = 95.61409784111667 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 -1.24741619e+01 -2.61341799e+01 -2.46666512e+01 | -1.24741619e+01 -2.61341799e+01 -2.46666512e+01 1 1.93428124e+00 2.85993150e+01 -3.42605124e+01 | 1.93428124e+00 2.85993150e+01 -3.42605124e+01 2 7.86883737e+00 -2.53600382e+01 3.99568629e+01 | 7.86883737e+00 -2.53600382e+01 3.99568629e+01 3 2.67104331e+00 2.28949031e+01 1.89703007e+01 | 2.67104331e+00 2.28949031e+01 1.89703007e+01 4 -1.24741619e+01 -2.61341799e+01 -2.46666512e+01 | -1.24741619e+01 -2.61341799e+01 -2.46666512e+01 5 1.93428124e+00 2.85993150e+01 -3.42605124e+01 | 1.93428124e+00 2.85993150e+01 -3.42605124e+01 6 7.86883737e+00 -2.53600382e+01 3.99568629e+01 | 7.86883737e+00 -2.53600382e+01 3.99568629e+01 7 2.67104331e+00 2.28949031e+01 1.89703007e+01 | 2.67104331e+00 2.28949031e+01 1.89703007e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FTT (Configuration in file "config-Li-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)) = 166.4232392638489 2^p V(r_1,...,r_N) = 166.42323926384864 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 -2.18850303e+01 -2.00449269e+01 -1.94437970e+01 | -2.18850303e+01 -2.00449269e+01 -1.94437970e+01 1 2.32869273e+01 4.72573433e+00 -1.25782687e+01 | 2.32869273e+01 4.72573433e+00 -1.25782687e+01 2 1.84147365e+01 -1.33824815e+00 1.07726088e+01 | 1.84147365e+01 -1.33824815e+00 1.07726088e+01 3 -1.98166334e+01 1.66574407e+01 2.12494568e+01 | -1.98166334e+01 1.66574407e+01 2.12494568e+01 4 -2.18850303e+01 -2.00449269e+01 -1.94437970e+01 | -2.18850303e+01 -2.00449269e+01 -1.94437970e+01 5 2.32869273e+01 4.72573433e+00 -1.25782687e+01 | 2.32869273e+01 4.72573433e+00 -1.25782687e+01 6 1.84147365e+01 -1.33824815e+00 1.07726088e+01 | 1.84147365e+01 -1.33824815e+00 1.07726088e+01 7 -1.98166334e+01 1.66574407e+01 2.12494568e+01 | -1.98166334e+01 1.66574407e+01 2.12494568e+01 8 -2.18850303e+01 -2.00449269e+01 -1.94437970e+01 | -2.18850303e+01 -2.00449269e+01 -1.94437970e+01 9 2.32869273e+01 4.72573433e+00 -1.25782687e+01 | 2.32869273e+01 4.72573433e+00 -1.25782687e+01 10 1.84147365e+01 -1.33824815e+00 1.07726088e+01 | 1.84147365e+01 -1.33824815e+00 1.07726088e+01 11 -1.98166334e+01 1.66574407e+01 2.12494568e+01 | -1.98166334e+01 1.66574407e+01 2.12494568e+01 12 -2.18850303e+01 -2.00449269e+01 -1.94437970e+01 | -2.18850303e+01 -2.00449269e+01 -1.94437970e+01 13 2.32869273e+01 4.72573433e+00 -1.25782687e+01 | 2.32869273e+01 4.72573433e+00 -1.25782687e+01 14 1.84147365e+01 -1.33824815e+00 1.07726088e+01 | 1.84147365e+01 -1.33824815e+00 1.07726088e+01 15 -1.98166334e+01 1.66574407e+01 2.12494568e+01 | -1.98166334e+01 1.66574407e+01 2.12494568e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FTF (Configuration in file "config-Li-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)) = 100.6427223222662 2^p V(r_1,...,r_N) = 100.64272232226621 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 -2.85441131e+01 1.51546330e+01 -2.56940505e+01 | -2.85441131e+01 1.51546330e+01 -2.56940505e+01 1 2.83119336e+01 -4.67947286e+00 -3.50614562e+01 | 2.83119336e+01 -4.67947286e+00 -3.50614562e+01 2 2.56174049e+01 -1.75810204e+00 1.94769656e+01 | 2.56174049e+01 -1.75810204e+00 1.94769656e+01 3 -2.53852253e+01 -8.71705805e+00 4.12785411e+01 | -2.53852253e+01 -8.71705805e+00 4.12785411e+01 4 -2.85441131e+01 1.51546330e+01 -2.56940505e+01 | -2.85441131e+01 1.51546330e+01 -2.56940505e+01 5 2.83119336e+01 -4.67947286e+00 -3.50614562e+01 | 2.83119336e+01 -4.67947286e+00 -3.50614562e+01 6 2.56174049e+01 -1.75810204e+00 1.94769656e+01 | 2.56174049e+01 -1.75810204e+00 1.94769656e+01 7 -2.53852253e+01 -8.71705805e+00 4.12785411e+01 | -2.53852253e+01 -8.71705805e+00 4.12785411e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FFT (Configuration in file "config-Li-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)) = 93.64630989402487 2^p V(r_1,...,r_N) = 93.64630989402482 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 -2.03129504e+01 -2.72594069e+01 1.25791863e+01 | -2.03129504e+01 -2.72594069e+01 1.25791863e+01 1 1.73469425e+01 1.87026385e+01 7.42516435e-01 | 1.73469425e+01 1.87026385e+01 7.42516435e-01 2 3.23739625e+01 -2.58931802e+01 -1.49338970e+00 | 3.23739625e+01 -2.58931802e+01 -1.49338970e+00 3 -2.94079546e+01 3.44499486e+01 -1.18283130e+01 | -2.94079546e+01 3.44499486e+01 -1.18283130e+01 4 -2.03129504e+01 -2.72594069e+01 1.25791863e+01 | -2.03129504e+01 -2.72594069e+01 1.25791863e+01 5 1.73469425e+01 1.87026385e+01 7.42516435e-01 | 1.73469425e+01 1.87026385e+01 7.42516435e-01 6 3.23739625e+01 -2.58931802e+01 -1.49338970e+00 | 3.23739625e+01 -2.58931802e+01 -1.49338970e+00 7 -2.94079546e+01 3.44499486e+01 -1.18283130e+01 | -2.94079546e+01 3.44499486e+01 -1.18283130e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = TTT (Configuration in file "config-Na-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)) = 1085.1809153214467 2^p V(r_1,...,r_N) = 1085.180915321444 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 -1.66175193e+01 -5.71685156e+00 5.47872185e+00 | -1.66175193e+01 -5.71685156e+00 5.47872185e+00 1 2.74812046e+01 1.52671868e+01 1.99001994e+01 | 2.74812046e+01 1.52671868e+01 1.99001994e+01 2 2.28363639e+01 -2.26023814e+01 -3.37805642e+00 | 2.28363639e+01 -2.26023814e+01 -3.37805642e+00 3 -3.37000492e+01 1.30520461e+01 -2.20008648e+01 | -3.37000492e+01 1.30520461e+01 -2.20008648e+01 4 -1.66175193e+01 -5.71685156e+00 5.47872185e+00 | -1.66175193e+01 -5.71685156e+00 5.47872185e+00 5 2.74812046e+01 1.52671868e+01 1.99001994e+01 | 2.74812046e+01 1.52671868e+01 1.99001994e+01 6 2.28363639e+01 -2.26023814e+01 -3.37805642e+00 | 2.28363639e+01 -2.26023814e+01 -3.37805642e+00 7 -3.37000492e+01 1.30520461e+01 -2.20008648e+01 | -3.37000492e+01 1.30520461e+01 -2.20008648e+01 8 -1.66175193e+01 -5.71685156e+00 5.47872185e+00 | -1.66175193e+01 -5.71685156e+00 5.47872185e+00 9 2.74812046e+01 1.52671868e+01 1.99001994e+01 | 2.74812046e+01 1.52671868e+01 1.99001994e+01 10 2.28363639e+01 -2.26023814e+01 -3.37805642e+00 | 2.28363639e+01 -2.26023814e+01 -3.37805642e+00 11 -3.37000492e+01 1.30520461e+01 -2.20008648e+01 | -3.37000492e+01 1.30520461e+01 -2.20008648e+01 12 -1.66175193e+01 -5.71685156e+00 5.47872185e+00 | -1.66175193e+01 -5.71685156e+00 5.47872185e+00 13 2.74812046e+01 1.52671868e+01 1.99001994e+01 | 2.74812046e+01 1.52671868e+01 1.99001994e+01 14 2.28363639e+01 -2.26023814e+01 -3.37805642e+00 | 2.28363639e+01 -2.26023814e+01 -3.37805642e+00 15 -3.37000492e+01 1.30520461e+01 -2.20008648e+01 | -3.37000492e+01 1.30520461e+01 -2.20008648e+01 16 -1.66175193e+01 -5.71685156e+00 5.47872185e+00 | -1.66175193e+01 -5.71685156e+00 5.47872185e+00 17 2.74812046e+01 1.52671868e+01 1.99001994e+01 | 2.74812046e+01 1.52671868e+01 1.99001994e+01 18 2.28363639e+01 -2.26023814e+01 -3.37805642e+00 | 2.28363639e+01 -2.26023814e+01 -3.37805642e+00 19 -3.37000492e+01 1.30520461e+01 -2.20008648e+01 | -3.37000492e+01 1.30520461e+01 -2.20008648e+01 20 -1.66175193e+01 -5.71685156e+00 5.47872185e+00 | -1.66175193e+01 -5.71685156e+00 5.47872185e+00 21 2.74812046e+01 1.52671868e+01 1.99001994e+01 | 2.74812046e+01 1.52671868e+01 1.99001994e+01 22 2.28363639e+01 -2.26023814e+01 -3.37805642e+00 | 2.28363639e+01 -2.26023814e+01 -3.37805642e+00 23 -3.37000492e+01 1.30520461e+01 -2.20008648e+01 | -3.37000492e+01 1.30520461e+01 -2.20008648e+01 24 -1.66175193e+01 -5.71685156e+00 5.47872185e+00 | -1.66175193e+01 -5.71685156e+00 5.47872185e+00 25 2.74812046e+01 1.52671868e+01 1.99001994e+01 | 2.74812046e+01 1.52671868e+01 1.99001994e+01 26 2.28363639e+01 -2.26023814e+01 -3.37805642e+00 | 2.28363639e+01 -2.26023814e+01 -3.37805642e+00 27 -3.37000492e+01 1.30520461e+01 -2.20008648e+01 | -3.37000492e+01 1.30520461e+01 -2.20008648e+01 28 -1.66175193e+01 -5.71685156e+00 5.47872185e+00 | -1.66175193e+01 -5.71685156e+00 5.47872185e+00 29 2.74812046e+01 1.52671868e+01 1.99001994e+01 | 2.74812046e+01 1.52671868e+01 1.99001994e+01 30 2.28363639e+01 -2.26023814e+01 -3.37805642e+00 | 2.28363639e+01 -2.26023814e+01 -3.37805642e+00 31 -3.37000492e+01 1.30520461e+01 -2.20008648e+01 | -3.37000492e+01 1.30520461e+01 -2.20008648e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = TTF (Configuration in file "config-Na-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)) = 407.50427377481316 2^p V(r_1,...,r_N) = 407.5042737748123 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 -7.07725025e+00 -1.32484930e+01 -3.90085982e+01 | -7.07725025e+00 -1.32484930e+01 -3.90085982e+01 1 1.21789411e+01 9.99768078e+00 -4.18475262e+01 | 1.21789411e+01 9.99768078e+00 -4.18475262e+01 2 -2.09540614e+01 1.19780512e+01 4.51478746e+01 | -2.09540614e+01 1.19780512e+01 4.51478746e+01 3 1.58523705e+01 -8.72723893e+00 3.57082498e+01 | 1.58523705e+01 -8.72723893e+00 3.57082498e+01 4 -7.07725025e+00 -1.32484930e+01 -3.90085982e+01 | -7.07725025e+00 -1.32484930e+01 -3.90085982e+01 5 1.21789411e+01 9.99768078e+00 -4.18475262e+01 | 1.21789411e+01 9.99768078e+00 -4.18475262e+01 6 -2.09540614e+01 1.19780512e+01 4.51478746e+01 | -2.09540614e+01 1.19780512e+01 4.51478746e+01 7 1.58523705e+01 -8.72723893e+00 3.57082498e+01 | 1.58523705e+01 -8.72723893e+00 3.57082498e+01 8 -7.07725025e+00 -1.32484930e+01 -3.90085982e+01 | -7.07725025e+00 -1.32484930e+01 -3.90085982e+01 9 1.21789411e+01 9.99768078e+00 -4.18475262e+01 | 1.21789411e+01 9.99768078e+00 -4.18475262e+01 10 -2.09540614e+01 1.19780512e+01 4.51478746e+01 | -2.09540614e+01 1.19780512e+01 4.51478746e+01 11 1.58523705e+01 -8.72723893e+00 3.57082498e+01 | 1.58523705e+01 -8.72723893e+00 3.57082498e+01 12 -7.07725025e+00 -1.32484930e+01 -3.90085982e+01 | -7.07725025e+00 -1.32484930e+01 -3.90085982e+01 13 1.21789411e+01 9.99768078e+00 -4.18475262e+01 | 1.21789411e+01 9.99768078e+00 -4.18475262e+01 14 -2.09540614e+01 1.19780512e+01 4.51478746e+01 | -2.09540614e+01 1.19780512e+01 4.51478746e+01 15 1.58523705e+01 -8.72723893e+00 3.57082498e+01 | 1.58523705e+01 -8.72723893e+00 3.57082498e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = TFT (Configuration in file "config-Na-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)) = 434.5329491098501 2^p V(r_1,...,r_N) = 434.53294910984897 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 -8.91011066e+00 -4.90540837e+01 -1.65917227e+01 | -8.91011066e+00 -4.90540837e+01 -1.65917227e+01 1 4.78888614e+00 4.78472769e+01 7.21363303e+00 | 4.78888614e+00 4.78472769e+01 7.21363303e+00 2 6.89919716e+00 -4.91679234e+01 7.96879316e+00 | 6.89919716e+00 -4.91679234e+01 7.96879316e+00 3 -2.77797264e+00 5.03747302e+01 1.40929653e+00 | -2.77797264e+00 5.03747302e+01 1.40929653e+00 4 -8.91011066e+00 -4.90540837e+01 -1.65917227e+01 | -8.91011066e+00 -4.90540837e+01 -1.65917227e+01 5 4.78888614e+00 4.78472769e+01 7.21363303e+00 | 4.78888614e+00 4.78472769e+01 7.21363303e+00 6 6.89919716e+00 -4.91679234e+01 7.96879316e+00 | 6.89919716e+00 -4.91679234e+01 7.96879316e+00 7 -2.77797264e+00 5.03747302e+01 1.40929653e+00 | -2.77797264e+00 5.03747302e+01 1.40929653e+00 8 -8.91011066e+00 -4.90540837e+01 -1.65917227e+01 | -8.91011066e+00 -4.90540837e+01 -1.65917227e+01 9 4.78888614e+00 4.78472769e+01 7.21363303e+00 | 4.78888614e+00 4.78472769e+01 7.21363303e+00 10 6.89919716e+00 -4.91679234e+01 7.96879316e+00 | 6.89919716e+00 -4.91679234e+01 7.96879316e+00 11 -2.77797264e+00 5.03747302e+01 1.40929653e+00 | -2.77797264e+00 5.03747302e+01 1.40929653e+00 12 -8.91011066e+00 -4.90540837e+01 -1.65917227e+01 | -8.91011066e+00 -4.90540837e+01 -1.65917227e+01 13 4.78888614e+00 4.78472769e+01 7.21363303e+00 | 4.78888614e+00 4.78472769e+01 7.21363303e+00 14 6.89919716e+00 -4.91679234e+01 7.96879316e+00 | 6.89919716e+00 -4.91679234e+01 7.96879316e+00 15 -2.77797264e+00 5.03747302e+01 1.40929653e+00 | -2.77797264e+00 5.03747302e+01 1.40929653e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = TFF (Configuration in file "config-Na-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)) = 156.67430525160827 2^p V(r_1,...,r_N) = 156.67430525160827 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 7.50384807e+00 -3.71940411e+01 -4.39064543e+01 | 7.50384807e+00 -3.71940411e+01 -4.39064543e+01 1 9.88129047e+00 3.20262111e+01 -4.05336300e+01 | 9.88129047e+00 3.20262111e+01 -4.05336300e+01 2 -6.28259988e+00 -3.35099401e+01 3.99775258e+01 | -6.28259988e+00 -3.35099401e+01 3.99775258e+01 3 -1.11025387e+01 3.86777701e+01 4.44625585e+01 | -1.11025387e+01 3.86777701e+01 4.44625585e+01 4 7.50384807e+00 -3.71940411e+01 -4.39064543e+01 | 7.50384807e+00 -3.71940411e+01 -4.39064543e+01 5 9.88129047e+00 3.20262111e+01 -4.05336300e+01 | 9.88129047e+00 3.20262111e+01 -4.05336300e+01 6 -6.28259988e+00 -3.35099401e+01 3.99775258e+01 | -6.28259988e+00 -3.35099401e+01 3.99775258e+01 7 -1.11025387e+01 3.86777701e+01 4.44625585e+01 | -1.11025387e+01 3.86777701e+01 4.44625585e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = FTT (Configuration in file "config-Na-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)) = 362.0996200635333 2^p V(r_1,...,r_N) = 362.0996200635329 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 -4.20574340e+01 -1.22947186e+01 -1.17144759e+01 | -4.20574340e+01 -1.22947186e+01 -1.17144759e+01 1 4.07841516e+01 1.89981546e+01 -3.80807786e+00 | 4.07841516e+01 1.89981546e+01 -3.80807786e+00 2 4.07332557e+01 -2.10536371e+01 1.03793905e+01 | 4.07332557e+01 -2.10536371e+01 1.03793905e+01 3 -3.94599733e+01 1.43502010e+01 5.14316325e+00 | -3.94599733e+01 1.43502010e+01 5.14316325e+00 4 -4.20574340e+01 -1.22947186e+01 -1.17144759e+01 | -4.20574340e+01 -1.22947186e+01 -1.17144759e+01 5 4.07841516e+01 1.89981546e+01 -3.80807786e+00 | 4.07841516e+01 1.89981546e+01 -3.80807786e+00 6 4.07332557e+01 -2.10536371e+01 1.03793905e+01 | 4.07332557e+01 -2.10536371e+01 1.03793905e+01 7 -3.94599733e+01 1.43502010e+01 5.14316325e+00 | -3.94599733e+01 1.43502010e+01 5.14316325e+00 8 -4.20574340e+01 -1.22947186e+01 -1.17144759e+01 | -4.20574340e+01 -1.22947186e+01 -1.17144759e+01 9 4.07841516e+01 1.89981546e+01 -3.80807786e+00 | 4.07841516e+01 1.89981546e+01 -3.80807786e+00 10 4.07332557e+01 -2.10536371e+01 1.03793905e+01 | 4.07332557e+01 -2.10536371e+01 1.03793905e+01 11 -3.94599733e+01 1.43502010e+01 5.14316325e+00 | -3.94599733e+01 1.43502010e+01 5.14316325e+00 12 -4.20574340e+01 -1.22947186e+01 -1.17144759e+01 | -4.20574340e+01 -1.22947186e+01 -1.17144759e+01 13 4.07841516e+01 1.89981546e+01 -3.80807786e+00 | 4.07841516e+01 1.89981546e+01 -3.80807786e+00 14 4.07332557e+01 -2.10536371e+01 1.03793905e+01 | 4.07332557e+01 -2.10536371e+01 1.03793905e+01 15 -3.94599733e+01 1.43502010e+01 5.14316325e+00 | -3.94599733e+01 1.43502010e+01 5.14316325e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = FTF (Configuration in file "config-Na-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)) = 117.0548173065565 2^p V(r_1,...,r_N) = 117.05481730655653 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 -3.07493092e+01 -5.45785332e+00 -3.10204884e+01 | -3.07493092e+01 -5.45785332e+00 -3.10204884e+01 1 3.27026361e+01 9.04689921e+00 -2.46387204e+01 | 3.27026361e+01 9.04689921e+00 -2.46387204e+01 2 2.95868808e+01 -8.77588707e-01 3.04581026e+01 | 2.95868808e+01 -8.77588707e-01 3.04581026e+01 3 -3.15402077e+01 -2.71145718e+00 2.52011061e+01 | -3.15402077e+01 -2.71145718e+00 2.52011061e+01 4 -3.07493092e+01 -5.45785332e+00 -3.10204884e+01 | -3.07493092e+01 -5.45785332e+00 -3.10204884e+01 5 3.27026361e+01 9.04689921e+00 -2.46387204e+01 | 3.27026361e+01 9.04689921e+00 -2.46387204e+01 6 2.95868808e+01 -8.77588707e-01 3.04581026e+01 | 2.95868808e+01 -8.77588707e-01 3.04581026e+01 7 -3.15402077e+01 -2.71145718e+00 2.52011061e+01 | -3.15402077e+01 -2.71145718e+00 2.52011061e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = FFT (Configuration in file "config-Na-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)) = 187.2724326610397 2^p V(r_1,...,r_N) = 187.27243266103977 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 -4.45219375e+01 -4.07504129e+01 1.14559611e+01 | -4.45219375e+01 -4.07504129e+01 1.14559611e+01 1 4.59047773e+01 3.96035505e+01 -1.04782175e+01 | 4.59047773e+01 3.96035505e+01 -1.04782175e+01 2 3.86999974e+01 -5.13586428e+01 5.90067432e+00 | 3.86999974e+01 -5.13586428e+01 5.90067432e+00 3 -4.00828373e+01 5.25055052e+01 -6.87841795e+00 | -4.00828373e+01 5.25055052e+01 -6.87841795e+00 4 -4.45219375e+01 -4.07504129e+01 1.14559611e+01 | -4.45219375e+01 -4.07504129e+01 1.14559611e+01 5 4.59047773e+01 3.96035505e+01 -1.04782175e+01 | 4.59047773e+01 3.96035505e+01 -1.04782175e+01 6 3.86999974e+01 -5.13586428e+01 5.90067432e+00 | 3.86999974e+01 -5.13586428e+01 5.90067432e+00 7 -4.00828373e+01 5.25055052e+01 -6.87841795e+00 | -4.00828373e+01 5.25055052e+01 -6.87841795e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = TTT (Configuration in file "config-Rb-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)) = 8809.30361118127 2^p V(r_1,...,r_N) = 8809.303611181345 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 1.08227552e+02 -9.55780102e+01 1.26491488e+02 | 1.08227552e+02 -9.55780102e+01 1.26491488e+02 1 -1.01062044e+02 1.22985943e+02 1.09081284e+02 | -1.01062044e+02 1.22985943e+02 1.09081284e+02 2 -2.06119804e+02 -2.22692884e+02 -1.19633195e+02 | -2.06119804e+02 -2.22692884e+02 -1.19633195e+02 3 1.98954296e+02 1.95284951e+02 -1.15939578e+02 | 1.98954296e+02 1.95284951e+02 -1.15939578e+02 4 1.08227552e+02 -9.55780102e+01 1.26491488e+02 | 1.08227552e+02 -9.55780102e+01 1.26491488e+02 5 -1.01062044e+02 1.22985943e+02 1.09081284e+02 | -1.01062044e+02 1.22985943e+02 1.09081284e+02 6 -2.06119804e+02 -2.22692884e+02 -1.19633195e+02 | -2.06119804e+02 -2.22692884e+02 -1.19633195e+02 7 1.98954296e+02 1.95284951e+02 -1.15939578e+02 | 1.98954296e+02 1.95284951e+02 -1.15939578e+02 8 1.08227552e+02 -9.55780102e+01 1.26491488e+02 | 1.08227552e+02 -9.55780102e+01 1.26491488e+02 9 -1.01062044e+02 1.22985943e+02 1.09081284e+02 | -1.01062044e+02 1.22985943e+02 1.09081284e+02 10 -2.06119804e+02 -2.22692884e+02 -1.19633195e+02 | -2.06119804e+02 -2.22692884e+02 -1.19633195e+02 11 1.98954296e+02 1.95284951e+02 -1.15939578e+02 | 1.98954296e+02 1.95284951e+02 -1.15939578e+02 12 1.08227552e+02 -9.55780102e+01 1.26491488e+02 | 1.08227552e+02 -9.55780102e+01 1.26491488e+02 13 -1.01062044e+02 1.22985943e+02 1.09081284e+02 | -1.01062044e+02 1.22985943e+02 1.09081284e+02 14 -2.06119804e+02 -2.22692884e+02 -1.19633195e+02 | -2.06119804e+02 -2.22692884e+02 -1.19633195e+02 15 1.98954296e+02 1.95284951e+02 -1.15939578e+02 | 1.98954296e+02 1.95284951e+02 -1.15939578e+02 16 1.08227552e+02 -9.55780102e+01 1.26491488e+02 | 1.08227552e+02 -9.55780102e+01 1.26491488e+02 17 -1.01062044e+02 1.22985943e+02 1.09081284e+02 | -1.01062044e+02 1.22985943e+02 1.09081284e+02 18 -2.06119804e+02 -2.22692884e+02 -1.19633195e+02 | -2.06119804e+02 -2.22692884e+02 -1.19633195e+02 19 1.98954296e+02 1.95284951e+02 -1.15939578e+02 | 1.98954296e+02 1.95284951e+02 -1.15939578e+02 20 1.08227552e+02 -9.55780102e+01 1.26491488e+02 | 1.08227552e+02 -9.55780102e+01 1.26491488e+02 21 -1.01062044e+02 1.22985943e+02 1.09081284e+02 | -1.01062044e+02 1.22985943e+02 1.09081284e+02 22 -2.06119804e+02 -2.22692884e+02 -1.19633195e+02 | -2.06119804e+02 -2.22692884e+02 -1.19633195e+02 23 1.98954296e+02 1.95284951e+02 -1.15939578e+02 | 1.98954296e+02 1.95284951e+02 -1.15939578e+02 24 1.08227552e+02 -9.55780102e+01 1.26491488e+02 | 1.08227552e+02 -9.55780102e+01 1.26491488e+02 25 -1.01062044e+02 1.22985943e+02 1.09081284e+02 | -1.01062044e+02 1.22985943e+02 1.09081284e+02 26 -2.06119804e+02 -2.22692884e+02 -1.19633195e+02 | -2.06119804e+02 -2.22692884e+02 -1.19633195e+02 27 1.98954296e+02 1.95284951e+02 -1.15939578e+02 | 1.98954296e+02 1.95284951e+02 -1.15939578e+02 28 1.08227552e+02 -9.55780102e+01 1.26491488e+02 | 1.08227552e+02 -9.55780102e+01 1.26491488e+02 29 -1.01062044e+02 1.22985943e+02 1.09081284e+02 | -1.01062044e+02 1.22985943e+02 1.09081284e+02 30 -2.06119804e+02 -2.22692884e+02 -1.19633195e+02 | -2.06119804e+02 -2.22692884e+02 -1.19633195e+02 31 1.98954296e+02 1.95284951e+02 -1.15939578e+02 | 1.98954296e+02 1.95284951e+02 -1.15939578e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = TTF (Configuration in file "config-Rb-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)) = 3124.7189297378563 2^p V(r_1,...,r_N) = 3124.7189297378536 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 1.82907343e+02 -2.10410800e+02 -3.02628886e+02 | 1.82907343e+02 -2.10410800e+02 -3.02628886e+02 1 -1.92950030e+02 1.85843631e+02 -2.71597933e+02 | -1.92950030e+02 1.85843631e+02 -2.71597933e+02 2 -7.32232536e+01 -8.36642737e+01 2.82043997e+02 | -7.32232536e+01 -8.36642737e+01 2.82043997e+02 3 8.32659405e+01 1.08231443e+02 2.92182822e+02 | 8.32659405e+01 1.08231443e+02 2.92182822e+02 4 1.82907343e+02 -2.10410800e+02 -3.02628886e+02 | 1.82907343e+02 -2.10410800e+02 -3.02628886e+02 5 -1.92950030e+02 1.85843631e+02 -2.71597933e+02 | -1.92950030e+02 1.85843631e+02 -2.71597933e+02 6 -7.32232536e+01 -8.36642737e+01 2.82043997e+02 | -7.32232536e+01 -8.36642737e+01 2.82043997e+02 7 8.32659405e+01 1.08231443e+02 2.92182822e+02 | 8.32659405e+01 1.08231443e+02 2.92182822e+02 8 1.82907343e+02 -2.10410800e+02 -3.02628886e+02 | 1.82907343e+02 -2.10410800e+02 -3.02628886e+02 9 -1.92950030e+02 1.85843631e+02 -2.71597933e+02 | -1.92950030e+02 1.85843631e+02 -2.71597933e+02 10 -7.32232536e+01 -8.36642737e+01 2.82043997e+02 | -7.32232536e+01 -8.36642737e+01 2.82043997e+02 11 8.32659405e+01 1.08231443e+02 2.92182822e+02 | 8.32659405e+01 1.08231443e+02 2.92182822e+02 12 1.82907343e+02 -2.10410800e+02 -3.02628886e+02 | 1.82907343e+02 -2.10410800e+02 -3.02628886e+02 13 -1.92950030e+02 1.85843631e+02 -2.71597933e+02 | -1.92950030e+02 1.85843631e+02 -2.71597933e+02 14 -7.32232536e+01 -8.36642737e+01 2.82043997e+02 | -7.32232536e+01 -8.36642737e+01 2.82043997e+02 15 8.32659405e+01 1.08231443e+02 2.92182822e+02 | 8.32659405e+01 1.08231443e+02 2.92182822e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = TFT (Configuration in file "config-Rb-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)) = 2876.639763369868 2^p V(r_1,...,r_N) = 2876.6397633698675 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 5.38380797e+01 -2.53459596e+02 -7.53095690e+01 | 5.38380797e+01 -2.53459596e+02 -7.53095690e+01 1 -4.32260587e+01 2.96488572e+02 -1.15579864e+02 | -4.32260587e+01 2.96488572e+02 -1.15579864e+02 2 -4.57372620e+01 -3.03819043e+02 1.34770223e+02 | -4.57372620e+01 -3.03819043e+02 1.34770223e+02 3 3.51252410e+01 2.60790067e+02 5.61192103e+01 | 3.51252410e+01 2.60790067e+02 5.61192103e+01 4 5.38380797e+01 -2.53459596e+02 -7.53095690e+01 | 5.38380797e+01 -2.53459596e+02 -7.53095690e+01 5 -4.32260587e+01 2.96488572e+02 -1.15579864e+02 | -4.32260587e+01 2.96488572e+02 -1.15579864e+02 6 -4.57372620e+01 -3.03819043e+02 1.34770223e+02 | -4.57372620e+01 -3.03819043e+02 1.34770223e+02 7 3.51252410e+01 2.60790067e+02 5.61192103e+01 | 3.51252410e+01 2.60790067e+02 5.61192103e+01 8 5.38380797e+01 -2.53459596e+02 -7.53095690e+01 | 5.38380797e+01 -2.53459596e+02 -7.53095690e+01 9 -4.32260587e+01 2.96488572e+02 -1.15579864e+02 | -4.32260587e+01 2.96488572e+02 -1.15579864e+02 10 -4.57372620e+01 -3.03819043e+02 1.34770223e+02 | -4.57372620e+01 -3.03819043e+02 1.34770223e+02 11 3.51252410e+01 2.60790067e+02 5.61192103e+01 | 3.51252410e+01 2.60790067e+02 5.61192103e+01 12 5.38380797e+01 -2.53459596e+02 -7.53095690e+01 | 5.38380797e+01 -2.53459596e+02 -7.53095690e+01 13 -4.32260587e+01 2.96488572e+02 -1.15579864e+02 | -4.32260587e+01 2.96488572e+02 -1.15579864e+02 14 -4.57372620e+01 -3.03819043e+02 1.34770223e+02 | -4.57372620e+01 -3.03819043e+02 1.34770223e+02 15 3.51252410e+01 2.60790067e+02 5.61192103e+01 | 3.51252410e+01 2.60790067e+02 5.61192103e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = TFF (Configuration in file "config-Rb-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)) = 869.6922755185676 2^p V(r_1,...,r_N) = 869.6922755185682 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 -2.28368108e+01 -1.65622579e+02 -1.42044710e+02 | -2.28368108e+01 -1.65622579e+02 -1.42044710e+02 1 -4.38657299e+01 1.61721182e+02 -2.26529232e+02 | -4.38657299e+01 1.61721182e+02 -2.26529232e+02 2 -2.39068961e+01 -1.69456106e+02 1.83688363e+02 | -2.39068961e+01 -1.69456106e+02 1.83688363e+02 3 9.06094369e+01 1.73357503e+02 1.84885579e+02 | 9.06094369e+01 1.73357503e+02 1.84885579e+02 4 -2.28368108e+01 -1.65622579e+02 -1.42044710e+02 | -2.28368108e+01 -1.65622579e+02 -1.42044710e+02 5 -4.38657299e+01 1.61721182e+02 -2.26529232e+02 | -4.38657299e+01 1.61721182e+02 -2.26529232e+02 6 -2.39068961e+01 -1.69456106e+02 1.83688363e+02 | -2.39068961e+01 -1.69456106e+02 1.83688363e+02 7 9.06094369e+01 1.73357503e+02 1.84885579e+02 | 9.06094369e+01 1.73357503e+02 1.84885579e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = FTT (Configuration in file "config-Rb-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)) = 2985.8787393970056 2^p V(r_1,...,r_N) = 2985.878739397007 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 -2.46990476e+02 7.25850302e+01 -1.22265473e+02 | -2.46990476e+02 7.25850302e+01 -1.22265473e+02 1 2.33070117e+02 9.77026601e+01 -1.34372419e+02 | 2.33070117e+02 9.77026601e+01 -1.34372419e+02 2 2.84286849e+02 -6.34491898e+01 1.34930334e+02 | 2.84286849e+02 -6.34491898e+01 1.34930334e+02 3 -2.70366490e+02 -1.06838500e+02 1.21707558e+02 | -2.70366490e+02 -1.06838500e+02 1.21707558e+02 4 -2.46990476e+02 7.25850302e+01 -1.22265473e+02 | -2.46990476e+02 7.25850302e+01 -1.22265473e+02 5 2.33070117e+02 9.77026601e+01 -1.34372419e+02 | 2.33070117e+02 9.77026601e+01 -1.34372419e+02 6 2.84286849e+02 -6.34491898e+01 1.34930334e+02 | 2.84286849e+02 -6.34491898e+01 1.34930334e+02 7 -2.70366490e+02 -1.06838500e+02 1.21707558e+02 | -2.70366490e+02 -1.06838500e+02 1.21707558e+02 8 -2.46990476e+02 7.25850302e+01 -1.22265473e+02 | -2.46990476e+02 7.25850302e+01 -1.22265473e+02 9 2.33070117e+02 9.77026601e+01 -1.34372419e+02 | 2.33070117e+02 9.77026601e+01 -1.34372419e+02 10 2.84286849e+02 -6.34491898e+01 1.34930334e+02 | 2.84286849e+02 -6.34491898e+01 1.34930334e+02 11 -2.70366490e+02 -1.06838500e+02 1.21707558e+02 | -2.70366490e+02 -1.06838500e+02 1.21707558e+02 12 -2.46990476e+02 7.25850302e+01 -1.22265473e+02 | -2.46990476e+02 7.25850302e+01 -1.22265473e+02 13 2.33070117e+02 9.77026601e+01 -1.34372419e+02 | 2.33070117e+02 9.77026601e+01 -1.34372419e+02 14 2.84286849e+02 -6.34491898e+01 1.34930334e+02 | 2.84286849e+02 -6.34491898e+01 1.34930334e+02 15 -2.70366490e+02 -1.06838500e+02 1.21707558e+02 | -2.70366490e+02 -1.06838500e+02 1.21707558e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = FTF (Configuration in file "config-Rb-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)) = 939.3797766177834 2^p V(r_1,...,r_N) = 939.3797766177837 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 -2.34410226e+02 -5.66743907e+01 -1.57919602e+02 | -2.34410226e+02 -5.66743907e+01 -1.57919602e+02 1 2.15977046e+02 7.98733440e+01 -1.84012114e+02 | 2.15977046e+02 7.98733440e+01 -1.84012114e+02 2 2.21888598e+02 1.23675285e+01 1.68996026e+02 | 2.21888598e+02 1.23675285e+01 1.68996026e+02 3 -2.03455418e+02 -3.55664818e+01 1.72935690e+02 | -2.03455418e+02 -3.55664818e+01 1.72935690e+02 4 -2.34410226e+02 -5.66743907e+01 -1.57919602e+02 | -2.34410226e+02 -5.66743907e+01 -1.57919602e+02 5 2.15977046e+02 7.98733440e+01 -1.84012114e+02 | 2.15977046e+02 7.98733440e+01 -1.84012114e+02 6 2.21888598e+02 1.23675285e+01 1.68996026e+02 | 2.21888598e+02 1.23675285e+01 1.68996026e+02 7 -2.03455418e+02 -3.55664818e+01 1.72935690e+02 | -2.03455418e+02 -3.55664818e+01 1.72935690e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = FFT (Configuration in file "config-Rb-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)) = 1039.875643982149 2^p V(r_1,...,r_N) = 1039.8756439821486 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 -1.84511393e+02 -2.66916973e+02 3.02079655e+01 | -1.84511393e+02 -2.66916973e+02 3.02079655e+01 1 2.01717039e+02 2.55809451e+02 -4.50292730e+00 | 2.01717039e+02 2.55809451e+02 -4.50292730e+00 2 2.28318056e+02 -1.99945043e+02 6.79916619e+01 | 2.28318056e+02 -1.99945043e+02 6.79916619e+01 3 -2.45523703e+02 2.11052565e+02 -9.36967001e+01 | -2.45523703e+02 2.11052565e+02 -9.36967001e+01 4 -1.84511393e+02 -2.66916973e+02 3.02079655e+01 | -1.84511393e+02 -2.66916973e+02 3.02079655e+01 5 2.01717039e+02 2.55809451e+02 -4.50292730e+00 | 2.01717039e+02 2.55809451e+02 -4.50292730e+00 6 2.28318056e+02 -1.99945043e+02 6.79916619e+01 | 2.28318056e+02 -1.99945043e+02 6.79916619e+01 7 -2.45523703e+02 2.11052565e+02 -9.36967001e+01 | -2.45523703e+02 2.11052565e+02 -9.36967001e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb, PBC = TTT (Configuration in file "config-BrClCsFIKLiNaRb-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)) = 10704419.86511794 2^p V(r_1,...,r_N) = 10704419.86511794 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 -9.29380627e+04 -1.82004590e+04 1.21044287e+05 | -9.29380627e+04 -1.82004590e+04 1.21044287e+05 1 3.83001336e+04 2.03044635e+04 -4.43047031e+04 | 3.83001336e+04 2.03044635e+04 -4.43047031e+04 2 -5.33616269e+04 -5.47641542e+04 -5.67644097e+03 | -5.33616269e+04 -5.47641542e+04 -5.67644097e+03 3 -6.81880590e+02 -2.57676297e+03 6.13816822e+03 | -6.81880590e+02 -2.57676297e+03 6.13816822e+03 4 -8.97590696e+05 -8.48842385e+03 -9.57682349e+05 | -8.97590696e+05 -8.48842385e+03 -9.57682349e+05 5 4.48639498e+04 9.33067728e+04 5.15670337e+03 | 4.48639498e+04 9.33067728e+04 5.15670337e+03 6 8.37944108e+05 -2.58183695e+04 9.62199970e+05 | 8.37944108e+05 -2.58183695e+04 9.62199970e+05 7 3.52461720e+03 1.14247364e+04 -2.32598731e+03 | 3.52461720e+03 1.14247364e+04 -2.32598731e+03 8 -4.15712581e+05 -5.75970923e+04 -6.04387815e+05 | -4.15712581e+05 -5.75970923e+04 -6.04387815e+05 9 2.63346793e+03 1.72978414e+03 3.46184951e+02 | 2.63346793e+03 1.72978414e+03 3.46184951e+02 10 2.59527813e+05 1.16197690e+05 3.23113342e+05 | 2.59527813e+05 1.16197690e+05 3.23113342e+05 11 3.69198008e+04 1.11104659e+03 2.86860942e+04 | 3.69198008e+04 1.11104659e+03 2.86860942e+04 12 -2.36341178e+03 -1.95790505e+03 -1.19183039e+03 | -2.36341178e+03 -1.95790505e+03 -1.19183039e+03 13 -1.42410582e+04 -3.20361348e+04 -3.39684637e+04 | -1.42410582e+04 -3.20361348e+04 -3.39684637e+04 14 1.52584139e+01 -1.36595733e+02 -6.04342541e+02 | 1.52584139e+01 -1.36595733e+02 -6.04342541e+02 15 -2.38397623e+03 -3.76369808e+02 -2.15706999e+03 | -2.38397623e+03 -3.76369808e+02 -2.15706999e+03 16 8.87080845e+02 -6.11037207e+03 -9.56582653e+03 | 8.87080845e+02 -6.11037207e+03 -9.56582653e+03 17 2.50505835e+02 -9.29464812e+02 3.39714657e+03 | 2.50505835e+02 -9.29464812e+02 3.39714657e+03 18 1.04933106e+05 1.38473193e+04 -1.08085741e+05 | 1.04933106e+05 1.38473193e+04 -1.08085741e+05 19 7.91610615e+06 7.66330791e+06 1.69117060e+06 | 7.91610615e+06 7.66330791e+06 1.69117060e+06 20 4.90919188e+04 -1.73976160e+04 7.03794523e+04 | 4.90919188e+04 -1.73976160e+04 7.03794523e+04 21 1.90285644e+03 -2.53292089e+03 3.14451812e+02 | 1.90285644e+03 -2.53292089e+03 3.14451812e+02 22 -7.92364693e+06 -7.67435270e+06 -1.72301861e+06 | -7.92364693e+06 -7.67435270e+06 -1.72301861e+06 23 -1.10569964e+02 3.56867390e+01 1.33072694e+02 | -1.10569964e+02 3.56867390e+01 1.33072694e+02 24 -1.00652603e+05 -1.78922686e+04 9.69177607e+04 | -1.00652603e+05 -1.78922686e+04 9.69177607e+04 25 -8.00777690e+03 -2.69998881e+03 -5.58719497e+03 | -8.00777690e+03 -2.69998881e+03 -5.58719497e+03 26 -1.07241306e+04 -1.37466279e+04 -7.07157891e+02 | -1.07241306e+04 -1.37466279e+04 -7.07157891e+02 27 1.31011193e+03 -3.12841564e+03 3.54320103e+02 | 1.31011193e+03 -3.12841564e+03 3.54320103e+02 28 7.94099778e+04 -9.61817867e+04 1.49477726e+05 | 7.94099778e+04 -9.61817867e+04 1.49477726e+05 29 1.25848716e+05 9.51429222e+04 2.74801849e+04 | 1.25848716e+05 9.51429222e+04 2.74801849e+04 30 5.32826777e+02 -3.07101936e+02 6.29730670e+02 | 5.32826777e+02 -3.07101936e+02 6.29730670e+02 31 1.84129115e+04 2.08231976e+04 1.23243382e+04 | 1.84129115e+04 2.08231976e+04 1.23243382e+04 32 -9.29380627e+04 -1.82004590e+04 1.21044287e+05 | -9.29380627e+04 -1.82004590e+04 1.21044287e+05 33 3.83001336e+04 2.03044635e+04 -4.43047031e+04 | 3.83001336e+04 2.03044635e+04 -4.43047031e+04 34 -5.33616269e+04 -5.47641542e+04 -5.67644097e+03 | -5.33616269e+04 -5.47641542e+04 -5.67644097e+03 35 -6.81880590e+02 -2.57676297e+03 6.13816822e+03 | -6.81880590e+02 -2.57676297e+03 6.13816822e+03 36 -8.97590696e+05 -8.48842385e+03 -9.57682349e+05 | -8.97590696e+05 -8.48842385e+03 -9.57682349e+05 37 4.48639498e+04 9.33067728e+04 5.15670337e+03 | 4.48639498e+04 9.33067728e+04 5.15670337e+03 38 8.37944108e+05 -2.58183695e+04 9.62199970e+05 | 8.37944108e+05 -2.58183695e+04 9.62199970e+05 39 3.52461720e+03 1.14247364e+04 -2.32598731e+03 | 3.52461720e+03 1.14247364e+04 -2.32598731e+03 40 -4.15712581e+05 -5.75970923e+04 -6.04387815e+05 | -4.15712581e+05 -5.75970923e+04 -6.04387815e+05 41 2.63346793e+03 1.72978414e+03 3.46184951e+02 | 2.63346793e+03 1.72978414e+03 3.46184951e+02 42 2.59527813e+05 1.16197690e+05 3.23113342e+05 | 2.59527813e+05 1.16197690e+05 3.23113342e+05 43 3.69198008e+04 1.11104659e+03 2.86860942e+04 | 3.69198008e+04 1.11104659e+03 2.86860942e+04 44 -2.36341178e+03 -1.95790505e+03 -1.19183039e+03 | -2.36341178e+03 -1.95790505e+03 -1.19183039e+03 45 -1.42410582e+04 -3.20361348e+04 -3.39684637e+04 | -1.42410582e+04 -3.20361348e+04 -3.39684637e+04 46 1.52584139e+01 -1.36595733e+02 -6.04342541e+02 | 1.52584139e+01 -1.36595733e+02 -6.04342541e+02 47 -2.38397623e+03 -3.76369808e+02 -2.15706999e+03 | -2.38397623e+03 -3.76369808e+02 -2.15706999e+03 48 8.87080845e+02 -6.11037207e+03 -9.56582653e+03 | 8.87080845e+02 -6.11037207e+03 -9.56582653e+03 49 2.50505835e+02 -9.29464812e+02 3.39714657e+03 | 2.50505835e+02 -9.29464812e+02 3.39714657e+03 50 1.04933106e+05 1.38473193e+04 -1.08085741e+05 | 1.04933106e+05 1.38473193e+04 -1.08085741e+05 51 7.91610615e+06 7.66330791e+06 1.69117060e+06 | 7.91610615e+06 7.66330791e+06 1.69117060e+06 52 4.90919188e+04 -1.73976160e+04 7.03794523e+04 | 4.90919188e+04 -1.73976160e+04 7.03794523e+04 53 1.90285644e+03 -2.53292089e+03 3.14451812e+02 | 1.90285644e+03 -2.53292089e+03 3.14451812e+02 54 -7.92364693e+06 -7.67435270e+06 -1.72301861e+06 | -7.92364693e+06 -7.67435270e+06 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-2.38397623e+03 -3.76369808e+02 -2.15706999e+03 176 8.87080845e+02 -6.11037207e+03 -9.56582653e+03 | 8.87080845e+02 -6.11037207e+03 -9.56582653e+03 177 2.50505835e+02 -9.29464812e+02 3.39714657e+03 | 2.50505835e+02 -9.29464812e+02 3.39714657e+03 178 1.04933106e+05 1.38473193e+04 -1.08085741e+05 | 1.04933106e+05 1.38473193e+04 -1.08085741e+05 179 7.91610615e+06 7.66330791e+06 1.69117060e+06 | 7.91610615e+06 7.66330791e+06 1.69117060e+06 180 4.90919188e+04 -1.73976160e+04 7.03794523e+04 | 4.90919188e+04 -1.73976160e+04 7.03794523e+04 181 1.90285644e+03 -2.53292089e+03 3.14451812e+02 | 1.90285644e+03 -2.53292089e+03 3.14451812e+02 182 -7.92364693e+06 -7.67435270e+06 -1.72301861e+06 | -7.92364693e+06 -7.67435270e+06 -1.72301861e+06 183 -1.10569964e+02 3.56867390e+01 1.33072694e+02 | -1.10569964e+02 3.56867390e+01 1.33072694e+02 184 -1.00652603e+05 -1.78922686e+04 9.69177607e+04 | -1.00652603e+05 -1.78922686e+04 9.69177607e+04 185 -8.00777690e+03 -2.69998881e+03 -5.58719497e+03 | -8.00777690e+03 -2.69998881e+03 -5.58719497e+03 186 -1.07241306e+04 -1.37466279e+04 -7.07157891e+02 | -1.07241306e+04 -1.37466279e+04 -7.07157891e+02 187 1.31011193e+03 -3.12841564e+03 3.54320103e+02 | 1.31011193e+03 -3.12841564e+03 3.54320103e+02 188 7.94099778e+04 -9.61817867e+04 1.49477726e+05 | 7.94099778e+04 -9.61817867e+04 1.49477726e+05 189 1.25848716e+05 9.51429222e+04 2.74801849e+04 | 1.25848716e+05 9.51429222e+04 2.74801849e+04 190 5.32826777e+02 -3.07101936e+02 6.29730670e+02 | 5.32826777e+02 -3.07101936e+02 6.29730670e+02 191 1.84129115e+04 2.08231976e+04 1.23243382e+04 | 1.84129115e+04 2.08231976e+04 1.23243382e+04 192 -9.29380627e+04 -1.82004590e+04 1.21044287e+05 | -9.29380627e+04 -1.82004590e+04 1.21044287e+05 193 3.83001336e+04 2.03044635e+04 -4.43047031e+04 | 3.83001336e+04 2.03044635e+04 -4.43047031e+04 194 -5.33616269e+04 -5.47641542e+04 -5.67644097e+03 | -5.33616269e+04 -5.47641542e+04 -5.67644097e+03 195 -6.81880590e+02 -2.57676297e+03 6.13816822e+03 | -6.81880590e+02 -2.57676297e+03 6.13816822e+03 196 -8.97590696e+05 -8.48842385e+03 -9.57682349e+05 | -8.97590696e+05 -8.48842385e+03 -9.57682349e+05 197 4.48639498e+04 9.33067728e+04 5.15670337e+03 | 4.48639498e+04 9.33067728e+04 5.15670337e+03 198 8.37944108e+05 -2.58183695e+04 9.62199970e+05 | 8.37944108e+05 -2.58183695e+04 9.62199970e+05 199 3.52461720e+03 1.14247364e+04 -2.32598731e+03 | 3.52461720e+03 1.14247364e+04 -2.32598731e+03 200 -4.15712581e+05 -5.75970923e+04 -6.04387815e+05 | -4.15712581e+05 -5.75970923e+04 -6.04387815e+05 201 2.63346793e+03 1.72978414e+03 3.46184951e+02 | 2.63346793e+03 1.72978414e+03 3.46184951e+02 202 2.59527813e+05 1.16197690e+05 3.23113342e+05 | 2.59527813e+05 1.16197690e+05 3.23113342e+05 203 3.69198008e+04 1.11104659e+03 2.86860942e+04 | 3.69198008e+04 1.11104659e+03 2.86860942e+04 204 -2.36341178e+03 -1.95790505e+03 -1.19183039e+03 | -2.36341178e+03 -1.95790505e+03 -1.19183039e+03 205 -1.42410582e+04 -3.20361348e+04 -3.39684637e+04 | -1.42410582e+04 -3.20361348e+04 -3.39684637e+04 206 1.52584139e+01 -1.36595733e+02 -6.04342541e+02 | 1.52584139e+01 -1.36595733e+02 -6.04342541e+02 207 -2.38397623e+03 -3.76369808e+02 -2.15706999e+03 | -2.38397623e+03 -3.76369808e+02 -2.15706999e+03 208 8.87080845e+02 -6.11037207e+03 -9.56582653e+03 | 8.87080845e+02 -6.11037207e+03 -9.56582653e+03 209 2.50505835e+02 -9.29464812e+02 3.39714657e+03 | 2.50505835e+02 -9.29464812e+02 3.39714657e+03 210 1.04933106e+05 1.38473193e+04 -1.08085741e+05 | 1.04933106e+05 1.38473193e+04 -1.08085741e+05 211 7.91610615e+06 7.66330791e+06 1.69117060e+06 | 7.91610615e+06 7.66330791e+06 1.69117060e+06 212 4.90919188e+04 -1.73976160e+04 7.03794523e+04 | 4.90919188e+04 -1.73976160e+04 7.03794523e+04 213 1.90285644e+03 -2.53292089e+03 3.14451812e+02 | 1.90285644e+03 -2.53292089e+03 3.14451812e+02 214 -7.92364693e+06 -7.67435270e+06 -1.72301861e+06 | -7.92364693e+06 -7.67435270e+06 -1.72301861e+06 215 -1.10569964e+02 3.56867390e+01 1.33072694e+02 | -1.10569964e+02 3.56867390e+01 1.33072694e+02 216 -1.00652603e+05 -1.78922686e+04 9.69177607e+04 | -1.00652603e+05 -1.78922686e+04 9.69177607e+04 217 -8.00777690e+03 -2.69998881e+03 -5.58719497e+03 | -8.00777690e+03 -2.69998881e+03 -5.58719497e+03 218 -1.07241306e+04 -1.37466279e+04 -7.07157891e+02 | -1.07241306e+04 -1.37466279e+04 -7.07157891e+02 219 1.31011193e+03 -3.12841564e+03 3.54320103e+02 | 1.31011193e+03 -3.12841564e+03 3.54320103e+02 220 7.94099778e+04 -9.61817867e+04 1.49477726e+05 | 7.94099778e+04 -9.61817867e+04 1.49477726e+05 221 1.25848716e+05 9.51429222e+04 2.74801849e+04 | 1.25848716e+05 9.51429222e+04 2.74801849e+04 222 5.32826777e+02 -3.07101936e+02 6.29730670e+02 | 5.32826777e+02 -3.07101936e+02 6.29730670e+02 223 1.84129115e+04 2.08231976e+04 1.23243382e+04 | 1.84129115e+04 2.08231976e+04 1.23243382e+04 224 -9.29380627e+04 -1.82004590e+04 1.21044287e+05 | -9.29380627e+04 -1.82004590e+04 1.21044287e+05 225 3.83001336e+04 2.03044635e+04 -4.43047031e+04 | 3.83001336e+04 2.03044635e+04 -4.43047031e+04 226 -5.33616269e+04 -5.47641542e+04 -5.67644097e+03 | -5.33616269e+04 -5.47641542e+04 -5.67644097e+03 227 -6.81880590e+02 -2.57676297e+03 6.13816822e+03 | -6.81880590e+02 -2.57676297e+03 6.13816822e+03 228 -8.97590696e+05 -8.48842385e+03 -9.57682349e+05 | -8.97590696e+05 -8.48842385e+03 -9.57682349e+05 229 4.48639498e+04 9.33067728e+04 5.15670337e+03 | 4.48639498e+04 9.33067728e+04 5.15670337e+03 230 8.37944108e+05 -2.58183695e+04 9.62199970e+05 | 8.37944108e+05 -2.58183695e+04 9.62199970e+05 231 3.52461720e+03 1.14247364e+04 -2.32598731e+03 | 3.52461720e+03 1.14247364e+04 -2.32598731e+03 232 -4.15712581e+05 -5.75970923e+04 -6.04387815e+05 | -4.15712581e+05 -5.75970923e+04 -6.04387815e+05 233 2.63346793e+03 1.72978414e+03 3.46184951e+02 | 2.63346793e+03 1.72978414e+03 3.46184951e+02 234 2.59527813e+05 1.16197690e+05 3.23113342e+05 | 2.59527813e+05 1.16197690e+05 3.23113342e+05 235 3.69198008e+04 1.11104659e+03 2.86860942e+04 | 3.69198008e+04 1.11104659e+03 2.86860942e+04 236 -2.36341178e+03 -1.95790505e+03 -1.19183039e+03 | -2.36341178e+03 -1.95790505e+03 -1.19183039e+03 237 -1.42410582e+04 -3.20361348e+04 -3.39684637e+04 | -1.42410582e+04 -3.20361348e+04 -3.39684637e+04 238 1.52584139e+01 -1.36595733e+02 -6.04342541e+02 | 1.52584139e+01 -1.36595733e+02 -6.04342541e+02 239 -2.38397623e+03 -3.76369808e+02 -2.15706999e+03 | -2.38397623e+03 -3.76369808e+02 -2.15706999e+03 240 8.87080845e+02 -6.11037207e+03 -9.56582653e+03 | 8.87080845e+02 -6.11037207e+03 -9.56582653e+03 241 2.50505835e+02 -9.29464812e+02 3.39714657e+03 | 2.50505835e+02 -9.29464812e+02 3.39714657e+03 242 1.04933106e+05 1.38473193e+04 -1.08085741e+05 | 1.04933106e+05 1.38473193e+04 -1.08085741e+05 243 7.91610615e+06 7.66330791e+06 1.69117060e+06 | 7.91610615e+06 7.66330791e+06 1.69117060e+06 244 4.90919188e+04 -1.73976160e+04 7.03794523e+04 | 4.90919188e+04 -1.73976160e+04 7.03794523e+04 245 1.90285644e+03 -2.53292089e+03 3.14451812e+02 | 1.90285644e+03 -2.53292089e+03 3.14451812e+02 246 -7.92364693e+06 -7.67435270e+06 -1.72301861e+06 | -7.92364693e+06 -7.67435270e+06 -1.72301861e+06 247 -1.10569964e+02 3.56867390e+01 1.33072694e+02 | -1.10569964e+02 3.56867390e+01 1.33072694e+02 248 -1.00652603e+05 -1.78922686e+04 9.69177607e+04 | -1.00652603e+05 -1.78922686e+04 9.69177607e+04 249 -8.00777690e+03 -2.69998881e+03 -5.58719497e+03 | -8.00777690e+03 -2.69998881e+03 -5.58719497e+03 250 -1.07241306e+04 -1.37466279e+04 -7.07157891e+02 | -1.07241306e+04 -1.37466279e+04 -7.07157891e+02 251 1.31011193e+03 -3.12841564e+03 3.54320103e+02 | 1.31011193e+03 -3.12841564e+03 3.54320103e+02 252 7.94099778e+04 -9.61817867e+04 1.49477726e+05 | 7.94099778e+04 -9.61817867e+04 1.49477726e+05 253 1.25848716e+05 9.51429222e+04 2.74801849e+04 | 1.25848716e+05 9.51429222e+04 2.74801849e+04 254 5.32826777e+02 -3.07101936e+02 6.29730670e+02 | 5.32826777e+02 -3.07101936e+02 6.29730670e+02 255 1.84129115e+04 2.08231976e+04 1.23243382e+04 | 1.84129115e+04 2.08231976e+04 1.23243382e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb, PBC = TTF (Configuration in file "config-BrClCsFIKLiNaRb-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)) = 1203791.9829322326 2^p V(r_1,...,r_N) = 1203791.9829322284 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 -1.30686716e+04 2.44764756e+02 -8.05493723e+03 | -1.30686716e+04 2.44764756e+02 -8.05493723e+03 1 -1.59261509e+03 -2.86810268e+03 -4.73897678e+03 | -1.59261509e+03 -2.86810268e+03 -4.73897678e+03 2 -2.21262022e+05 -1.42173885e+04 -1.03651580e+05 | -2.21262022e+05 -1.42173885e+04 -1.03651580e+05 3 -7.36974934e+02 1.99136652e+02 5.23441644e+02 | -7.36974934e+02 1.99136652e+02 5.23441644e+02 4 -6.42515212e+01 -2.58058355e+01 -2.27774307e+02 | -6.42515212e+01 -2.58058355e+01 -2.27774307e+02 5 1.39046997e+00 2.89702549e+02 -5.38979606e+02 | 1.39046997e+00 2.89702549e+02 -5.38979606e+02 6 1.44964577e+03 1.82008689e+02 6.49440053e+02 | 1.44964577e+03 1.82008689e+02 6.49440053e+02 7 1.13549715e+05 1.55813217e+05 5.21633612e+04 | 1.13549715e+05 1.55813217e+05 5.21633612e+04 8 9.92558391e+04 -1.15152564e+05 8.37799417e+03 | 9.92558391e+04 -1.15152564e+05 8.37799417e+03 9 5.91838699e+03 -3.45242779e+03 -4.94347746e+03 | 5.91838699e+03 -3.45242779e+03 -4.94347746e+03 10 4.30273660e+03 2.82149190e+03 -3.92260594e+02 | 4.30273660e+03 2.82149190e+03 -3.92260594e+02 11 -3.59560754e+03 6.71327373e+02 4.24683468e+03 | -3.59560754e+03 6.71327373e+02 4.24683468e+03 12 -5.14951336e+05 -7.08024060e+04 -2.45597776e+05 | -5.14951336e+05 -7.08024060e+04 -2.45597776e+05 13 -1.02613947e+05 1.15768459e+05 -1.11115314e+04 | -1.02613947e+05 1.15768459e+05 -1.11115314e+04 14 5.15705929e+05 6.90131259e+04 2.46011853e+05 | 5.15705929e+05 6.90131259e+04 2.46011853e+05 15 6.09249504e+04 -3.16178472e+05 -1.99109507e+05 | 6.09249504e+04 -3.16178472e+05 -1.99109507e+05 16 -2.78452607e+04 -1.91169675e+04 -3.63155778e+04 | -2.78452607e+04 -1.91169675e+04 -3.63155778e+04 17 3.57457058e+04 -4.45485983e+04 -7.39223446e+03 | 3.57457058e+04 -4.45485983e+04 -7.39223446e+03 18 3.25011792e+05 -1.64574289e+05 -5.54092107e+04 | 3.25011792e+05 -1.64574289e+05 -5.54092107e+04 19 -2.96408265e+05 1.88454116e+05 8.80616937e+04 | -2.96408265e+05 1.88454116e+05 8.80616937e+04 20 4.23709735e+03 1.74908686e+05 2.08629590e+05 | 4.23709735e+03 1.74908686e+05 2.08629590e+05 21 1.15144673e+05 -7.85834853e+04 -1.15132984e+04 | 1.15144673e+05 -7.85834853e+04 -1.15132984e+04 22 1.35894828e+05 -9.44293094e+04 2.44776934e+04 | 1.35894828e+05 -9.44293094e+04 2.44776934e+04 23 -8.24873758e+04 9.92008418e+04 3.14921918e+04 | -8.24873758e+04 9.92008418e+04 3.14921918e+04 24 -1.07526849e+05 3.76918048e+04 -3.23679664e+04 | -1.07526849e+05 3.76918048e+04 -3.23679664e+04 25 -6.51668431e+02 -4.60281677e+02 -1.28926606e+02 | -6.51668431e+02 -4.60281677e+02 -1.28926606e+02 26 7.26108924e+03 -1.54177415e+05 3.71380193e+04 | 7.26108924e+03 -1.54177415e+05 3.71380193e+04 27 -1.09223315e+04 2.89879069e+03 1.77533488e+02 | -1.09223315e+04 2.89879069e+03 1.77533488e+02 28 -1.08369896e+05 8.16649596e+04 1.11560716e+04 | -1.08369896e+05 8.16649596e+04 1.11560716e+04 29 -1.61401848e+01 -2.69408952e+01 -4.41053678e+01 | -1.61401848e+01 -2.69408952e+01 -4.41053678e+01 30 -3.18540843e-01 1.78918976e+01 6.53420171e+01 | -3.18540843e-01 1.78918976e+01 6.53420171e+01 31 6.77097513e+04 1.48774129e+05 8.36705993e+03 | 6.77097513e+04 1.48774129e+05 8.36705993e+03 32 -1.30686716e+04 2.44764756e+02 -8.05493723e+03 | -1.30686716e+04 2.44764756e+02 -8.05493723e+03 33 -1.59261509e+03 -2.86810268e+03 -4.73897678e+03 | -1.59261509e+03 -2.86810268e+03 -4.73897678e+03 34 -2.21262022e+05 -1.42173885e+04 -1.03651580e+05 | -2.21262022e+05 -1.42173885e+04 -1.03651580e+05 35 -7.36974934e+02 1.99136652e+02 5.23441644e+02 | -7.36974934e+02 1.99136652e+02 5.23441644e+02 36 -6.42515212e+01 -2.58058355e+01 -2.27774307e+02 | -6.42515212e+01 -2.58058355e+01 -2.27774307e+02 37 1.39046997e+00 2.89702549e+02 -5.38979606e+02 | 1.39046997e+00 2.89702549e+02 -5.38979606e+02 38 1.44964577e+03 1.82008689e+02 6.49440053e+02 | 1.44964577e+03 1.82008689e+02 6.49440053e+02 39 1.13549715e+05 1.55813217e+05 5.21633612e+04 | 1.13549715e+05 1.55813217e+05 5.21633612e+04 40 9.92558391e+04 -1.15152564e+05 8.37799417e+03 | 9.92558391e+04 -1.15152564e+05 8.37799417e+03 41 5.91838699e+03 -3.45242779e+03 -4.94347746e+03 | 5.91838699e+03 -3.45242779e+03 -4.94347746e+03 42 4.30273660e+03 2.82149190e+03 -3.92260594e+02 | 4.30273660e+03 2.82149190e+03 -3.92260594e+02 43 -3.59560754e+03 6.71327373e+02 4.24683468e+03 | -3.59560754e+03 6.71327373e+02 4.24683468e+03 44 -5.14951336e+05 -7.08024060e+04 -2.45597776e+05 | -5.14951336e+05 -7.08024060e+04 -2.45597776e+05 45 -1.02613947e+05 1.15768459e+05 -1.11115314e+04 | -1.02613947e+05 1.15768459e+05 -1.11115314e+04 46 5.15705929e+05 6.90131259e+04 2.46011853e+05 | 5.15705929e+05 6.90131259e+04 2.46011853e+05 47 6.09249504e+04 -3.16178472e+05 -1.99109507e+05 | 6.09249504e+04 -3.16178472e+05 -1.99109507e+05 48 -2.78452607e+04 -1.91169675e+04 -3.63155778e+04 | -2.78452607e+04 -1.91169675e+04 -3.63155778e+04 49 3.57457058e+04 -4.45485983e+04 -7.39223446e+03 | 3.57457058e+04 -4.45485983e+04 -7.39223446e+03 50 3.25011792e+05 -1.64574289e+05 -5.54092107e+04 | 3.25011792e+05 -1.64574289e+05 -5.54092107e+04 51 -2.96408265e+05 1.88454116e+05 8.80616937e+04 | -2.96408265e+05 1.88454116e+05 8.80616937e+04 52 4.23709735e+03 1.74908686e+05 2.08629590e+05 | 4.23709735e+03 1.74908686e+05 2.08629590e+05 53 1.15144673e+05 -7.85834853e+04 -1.15132984e+04 | 1.15144673e+05 -7.85834853e+04 -1.15132984e+04 54 1.35894828e+05 -9.44293094e+04 2.44776934e+04 | 1.35894828e+05 -9.44293094e+04 2.44776934e+04 55 -8.24873758e+04 9.92008418e+04 3.14921918e+04 | -8.24873758e+04 9.92008418e+04 3.14921918e+04 56 -1.07526849e+05 3.76918048e+04 -3.23679664e+04 | -1.07526849e+05 3.76918048e+04 -3.23679664e+04 57 -6.51668431e+02 -4.60281677e+02 -1.28926606e+02 | -6.51668431e+02 -4.60281677e+02 -1.28926606e+02 58 7.26108924e+03 -1.54177415e+05 3.71380193e+04 | 7.26108924e+03 -1.54177415e+05 3.71380193e+04 59 -1.09223315e+04 2.89879069e+03 1.77533488e+02 | -1.09223315e+04 2.89879069e+03 1.77533488e+02 60 -1.08369896e+05 8.16649596e+04 1.11560716e+04 | -1.08369896e+05 8.16649596e+04 1.11560716e+04 61 -1.61401848e+01 -2.69408952e+01 -4.41053678e+01 | -1.61401848e+01 -2.69408952e+01 -4.41053678e+01 62 -3.18540843e-01 1.78918976e+01 6.53420171e+01 | -3.18540843e-01 1.78918976e+01 6.53420171e+01 63 6.77097513e+04 1.48774129e+05 8.36705993e+03 | 6.77097513e+04 1.48774129e+05 8.36705993e+03 64 -1.30686716e+04 2.44764756e+02 -8.05493723e+03 | -1.30686716e+04 2.44764756e+02 -8.05493723e+03 65 -1.59261509e+03 -2.86810268e+03 -4.73897678e+03 | -1.59261509e+03 -2.86810268e+03 -4.73897678e+03 66 -2.21262022e+05 -1.42173885e+04 -1.03651580e+05 | -2.21262022e+05 -1.42173885e+04 -1.03651580e+05 67 -7.36974934e+02 1.99136652e+02 5.23441644e+02 | -7.36974934e+02 1.99136652e+02 5.23441644e+02 68 -6.42515212e+01 -2.58058355e+01 -2.27774307e+02 | -6.42515212e+01 -2.58058355e+01 -2.27774307e+02 69 1.39046997e+00 2.89702549e+02 -5.38979606e+02 | 1.39046997e+00 2.89702549e+02 -5.38979606e+02 70 1.44964577e+03 1.82008689e+02 6.49440053e+02 | 1.44964577e+03 1.82008689e+02 6.49440053e+02 71 1.13549715e+05 1.55813217e+05 5.21633612e+04 | 1.13549715e+05 1.55813217e+05 5.21633612e+04 72 9.92558391e+04 -1.15152564e+05 8.37799417e+03 | 9.92558391e+04 -1.15152564e+05 8.37799417e+03 73 5.91838699e+03 -3.45242779e+03 -4.94347746e+03 | 5.91838699e+03 -3.45242779e+03 -4.94347746e+03 74 4.30273660e+03 2.82149190e+03 -3.92260594e+02 | 4.30273660e+03 2.82149190e+03 -3.92260594e+02 75 -3.59560754e+03 6.71327373e+02 4.24683468e+03 | -3.59560754e+03 6.71327373e+02 4.24683468e+03 76 -5.14951336e+05 -7.08024060e+04 -2.45597776e+05 | -5.14951336e+05 -7.08024060e+04 -2.45597776e+05 77 -1.02613947e+05 1.15768459e+05 -1.11115314e+04 | -1.02613947e+05 1.15768459e+05 -1.11115314e+04 78 5.15705929e+05 6.90131259e+04 2.46011853e+05 | 5.15705929e+05 6.90131259e+04 2.46011853e+05 79 6.09249504e+04 -3.16178472e+05 -1.99109507e+05 | 6.09249504e+04 -3.16178472e+05 -1.99109507e+05 80 -2.78452607e+04 -1.91169675e+04 -3.63155778e+04 | -2.78452607e+04 -1.91169675e+04 -3.63155778e+04 81 3.57457058e+04 -4.45485983e+04 -7.39223446e+03 | 3.57457058e+04 -4.45485983e+04 -7.39223446e+03 82 3.25011792e+05 -1.64574289e+05 -5.54092107e+04 | 3.25011792e+05 -1.64574289e+05 -5.54092107e+04 83 -2.96408265e+05 1.88454116e+05 8.80616937e+04 | -2.96408265e+05 1.88454116e+05 8.80616937e+04 84 4.23709735e+03 1.74908686e+05 2.08629590e+05 | 4.23709735e+03 1.74908686e+05 2.08629590e+05 85 1.15144673e+05 -7.85834853e+04 -1.15132984e+04 | 1.15144673e+05 -7.85834853e+04 -1.15132984e+04 86 1.35894828e+05 -9.44293094e+04 2.44776934e+04 | 1.35894828e+05 -9.44293094e+04 2.44776934e+04 87 -8.24873758e+04 9.92008418e+04 3.14921918e+04 | -8.24873758e+04 9.92008418e+04 3.14921918e+04 88 -1.07526849e+05 3.76918048e+04 -3.23679664e+04 | -1.07526849e+05 3.76918048e+04 -3.23679664e+04 89 -6.51668431e+02 -4.60281677e+02 -1.28926606e+02 | -6.51668431e+02 -4.60281677e+02 -1.28926606e+02 90 7.26108924e+03 -1.54177415e+05 3.71380193e+04 | 7.26108924e+03 -1.54177415e+05 3.71380193e+04 91 -1.09223315e+04 2.89879069e+03 1.77533488e+02 | -1.09223315e+04 2.89879069e+03 1.77533488e+02 92 -1.08369896e+05 8.16649596e+04 1.11560716e+04 | -1.08369896e+05 8.16649596e+04 1.11560716e+04 93 -1.61401848e+01 -2.69408952e+01 -4.41053678e+01 | -1.61401848e+01 -2.69408952e+01 -4.41053678e+01 94 -3.18540843e-01 1.78918976e+01 6.53420171e+01 | -3.18540843e-01 1.78918976e+01 6.53420171e+01 95 6.77097513e+04 1.48774129e+05 8.36705993e+03 | 6.77097513e+04 1.48774129e+05 8.36705993e+03 96 -1.30686716e+04 2.44764756e+02 -8.05493723e+03 | -1.30686716e+04 2.44764756e+02 -8.05493723e+03 97 -1.59261509e+03 -2.86810268e+03 -4.73897678e+03 | -1.59261509e+03 -2.86810268e+03 -4.73897678e+03 98 -2.21262022e+05 -1.42173885e+04 -1.03651580e+05 | -2.21262022e+05 -1.42173885e+04 -1.03651580e+05 99 -7.36974934e+02 1.99136652e+02 5.23441644e+02 | -7.36974934e+02 1.99136652e+02 5.23441644e+02 100 -6.42515212e+01 -2.58058355e+01 -2.27774307e+02 | -6.42515212e+01 -2.58058355e+01 -2.27774307e+02 101 1.39046997e+00 2.89702549e+02 -5.38979606e+02 | 1.39046997e+00 2.89702549e+02 -5.38979606e+02 102 1.44964577e+03 1.82008689e+02 6.49440053e+02 | 1.44964577e+03 1.82008689e+02 6.49440053e+02 103 1.13549715e+05 1.55813217e+05 5.21633612e+04 | 1.13549715e+05 1.55813217e+05 5.21633612e+04 104 9.92558391e+04 -1.15152564e+05 8.37799417e+03 | 9.92558391e+04 -1.15152564e+05 8.37799417e+03 105 5.91838699e+03 -3.45242779e+03 -4.94347746e+03 | 5.91838699e+03 -3.45242779e+03 -4.94347746e+03 106 4.30273660e+03 2.82149190e+03 -3.92260594e+02 | 4.30273660e+03 2.82149190e+03 -3.92260594e+02 107 -3.59560754e+03 6.71327373e+02 4.24683468e+03 | -3.59560754e+03 6.71327373e+02 4.24683468e+03 108 -5.14951336e+05 -7.08024060e+04 -2.45597776e+05 | -5.14951336e+05 -7.08024060e+04 -2.45597776e+05 109 -1.02613947e+05 1.15768459e+05 -1.11115314e+04 | -1.02613947e+05 1.15768459e+05 -1.11115314e+04 110 5.15705929e+05 6.90131259e+04 2.46011853e+05 | 5.15705929e+05 6.90131259e+04 2.46011853e+05 111 6.09249504e+04 -3.16178472e+05 -1.99109507e+05 | 6.09249504e+04 -3.16178472e+05 -1.99109507e+05 112 -2.78452607e+04 -1.91169675e+04 -3.63155778e+04 | -2.78452607e+04 -1.91169675e+04 -3.63155778e+04 113 3.57457058e+04 -4.45485983e+04 -7.39223446e+03 | 3.57457058e+04 -4.45485983e+04 -7.39223446e+03 114 3.25011792e+05 -1.64574289e+05 -5.54092107e+04 | 3.25011792e+05 -1.64574289e+05 -5.54092107e+04 115 -2.96408265e+05 1.88454116e+05 8.80616937e+04 | -2.96408265e+05 1.88454116e+05 8.80616937e+04 116 4.23709735e+03 1.74908686e+05 2.08629590e+05 | 4.23709735e+03 1.74908686e+05 2.08629590e+05 117 1.15144673e+05 -7.85834853e+04 -1.15132984e+04 | 1.15144673e+05 -7.85834853e+04 -1.15132984e+04 118 1.35894828e+05 -9.44293094e+04 2.44776934e+04 | 1.35894828e+05 -9.44293094e+04 2.44776934e+04 119 -8.24873758e+04 9.92008418e+04 3.14921918e+04 | -8.24873758e+04 9.92008418e+04 3.14921918e+04 120 -1.07526849e+05 3.76918048e+04 -3.23679664e+04 | -1.07526849e+05 3.76918048e+04 -3.23679664e+04 121 -6.51668431e+02 -4.60281677e+02 -1.28926606e+02 | -6.51668431e+02 -4.60281677e+02 -1.28926606e+02 122 7.26108924e+03 -1.54177415e+05 3.71380193e+04 | 7.26108924e+03 -1.54177415e+05 3.71380193e+04 123 -1.09223315e+04 2.89879069e+03 1.77533488e+02 | -1.09223315e+04 2.89879069e+03 1.77533488e+02 124 -1.08369896e+05 8.16649596e+04 1.11560716e+04 | -1.08369896e+05 8.16649596e+04 1.11560716e+04 125 -1.61401848e+01 -2.69408952e+01 -4.41053678e+01 | -1.61401848e+01 -2.69408952e+01 -4.41053678e+01 126 -3.18540843e-01 1.78918976e+01 6.53420171e+01 | -3.18540843e-01 1.78918976e+01 6.53420171e+01 127 6.77097513e+04 1.48774129e+05 8.36705993e+03 | 6.77097513e+04 1.48774129e+05 8.36705993e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb, PBC = TFT (Configuration in file "config-BrClCsFIKLiNaRb-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)) = 1870946.9049117179 2^p V(r_1,...,r_N) = 1870946.904911716 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 -1.64934455e+02 -1.13815414e+04 -4.98457434e+03 | -1.64934455e+02 -1.13815414e+04 -4.98457434e+03 1 2.81585834e+04 -9.84058424e+04 -8.38831811e+04 | 2.81585834e+04 -9.84058424e+04 -8.38831811e+04 2 -9.75597811e+03 -2.88015757e+03 1.88106403e+04 | -9.75597811e+03 -2.88015757e+03 1.88106403e+04 3 -4.65491293e+04 -4.62225099e+04 -1.87432348e+03 | -4.65491293e+04 -4.62225099e+04 -1.87432348e+03 4 1.57833375e+04 -1.25787820e+05 2.57347569e+05 | 1.57833375e+04 -1.25787820e+05 2.57347569e+05 5 1.87519087e+03 -7.46175040e+03 -6.64588570e+03 | 1.87519087e+03 -7.46175040e+03 -6.64588570e+03 6 -2.50823013e+03 3.10062430e+02 1.24702286e+03 | -2.50823013e+03 3.10062430e+02 1.24702286e+03 7 -2.06007557e+03 -3.89121859e+03 1.26931963e+01 | -2.06007557e+03 -3.89121859e+03 1.26931963e+01 8 -1.56115246e+05 -9.29970423e+04 -2.03108317e+05 | -1.56115246e+05 -9.29970423e+04 -2.03108317e+05 9 -3.14021150e+02 9.48612592e+02 -1.02474303e+03 | -3.14021150e+02 9.48612592e+02 -1.02474303e+03 10 1.92142263e+05 1.97841638e+05 2.47098791e+05 | 1.92142263e+05 1.97841638e+05 2.47098791e+05 11 4.05615696e+05 -3.67333757e+04 4.31747873e+05 | 4.05615696e+05 -3.67333757e+04 4.31747873e+05 12 -2.77044610e+05 -3.60978133e+05 -1.40712620e+05 | -2.77044610e+05 -3.60978133e+05 -1.40712620e+05 13 -1.05071407e+05 4.09746410e+05 -3.91098490e+05 | -1.05071407e+05 4.09746410e+05 -3.91098490e+05 14 -2.74352573e+04 -6.37257823e+04 6.66392438e+04 | -2.74352573e+04 -6.37257823e+04 6.66392438e+04 15 -1.78917800e+04 1.00636675e+05 8.43462243e+04 | -1.78917800e+04 1.00636675e+05 8.43462243e+04 16 -7.09993746e+03 -1.03806008e+04 -3.84035232e+01 | -7.09993746e+03 -1.03806008e+04 -3.84035232e+01 17 2.95789992e+04 -2.68638913e+03 2.91772055e+02 | 2.95789992e+04 -2.68638913e+03 2.91772055e+02 18 -4.78114032e+04 -2.11539597e+03 -7.92025251e+04 | -4.78114032e+04 -2.11539597e+03 -7.92025251e+04 19 -5.91966424e+01 1.40397233e+01 1.57851979e+02 | -5.91966424e+01 1.40397233e+01 1.57851979e+02 20 -1.36791577e+05 -1.22390501e+05 -7.30402198e+04 | -1.36791577e+05 -1.22390501e+05 -7.30402198e+04 21 4.89137532e+05 2.21846912e+05 -2.73680345e+05 | 4.89137532e+05 2.21846912e+05 -2.73680345e+05 22 6.08954414e+05 -4.90620868e+05 1.58771252e+05 | 6.08954414e+05 -4.90620868e+05 1.58771252e+05 23 -9.15836773e+05 5.10283190e+05 -1.17934693e+04 | -9.15836773e+05 5.10283190e+05 -1.17934693e+04 24 -9.54150489e+03 9.66193425e+03 -2.52524425e+03 | -9.54150489e+03 9.66193425e+03 -2.52524425e+03 25 2.07314562e+01 4.43758314e+01 -8.70117044e+00 | 2.07314562e+01 4.43758314e+01 -8.70117044e+00 26 2.41551074e+01 1.49354157e+02 5.33947863e+01 | 2.41551074e+01 1.49354157e+02 5.33947863e+01 27 1.19606677e+04 1.20702630e+04 -1.89258335e+04 | 1.19606677e+04 1.20702630e+04 -1.89258335e+04 28 -1.23030581e+04 2.61114647e+03 8.85715875e+03 | -1.23030581e+04 2.61114647e+03 8.85715875e+03 29 2.47325172e+04 9.76734784e+04 -1.68365045e+05 | 2.47325172e+04 9.76734784e+04 -1.68365045e+05 30 -2.41472491e+04 -9.39963401e+04 1.86839574e+05 | -2.41472491e+04 -9.39963401e+04 1.86839574e+05 31 -9.48271982e+03 8.81717638e+03 -1.30913835e+03 | -9.48271982e+03 8.81717638e+03 -1.30913835e+03 32 -1.64934455e+02 -1.13815414e+04 -4.98457434e+03 | -1.64934455e+02 -1.13815414e+04 -4.98457434e+03 33 2.81585834e+04 -9.84058424e+04 -8.38831811e+04 | 2.81585834e+04 -9.84058424e+04 -8.38831811e+04 34 -9.75597811e+03 -2.88015757e+03 1.88106403e+04 | 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2.47098791e+05 75 4.05615696e+05 -3.67333757e+04 4.31747873e+05 | 4.05615696e+05 -3.67333757e+04 4.31747873e+05 76 -2.77044610e+05 -3.60978133e+05 -1.40712620e+05 | -2.77044610e+05 -3.60978133e+05 -1.40712620e+05 77 -1.05071407e+05 4.09746410e+05 -3.91098490e+05 | -1.05071407e+05 4.09746410e+05 -3.91098490e+05 78 -2.74352573e+04 -6.37257823e+04 6.66392438e+04 | -2.74352573e+04 -6.37257823e+04 6.66392438e+04 79 -1.78917800e+04 1.00636675e+05 8.43462243e+04 | -1.78917800e+04 1.00636675e+05 8.43462243e+04 80 -7.09993746e+03 -1.03806008e+04 -3.84035232e+01 | -7.09993746e+03 -1.03806008e+04 -3.84035232e+01 81 2.95789992e+04 -2.68638913e+03 2.91772055e+02 | 2.95789992e+04 -2.68638913e+03 2.91772055e+02 82 -4.78114032e+04 -2.11539597e+03 -7.92025251e+04 | -4.78114032e+04 -2.11539597e+03 -7.92025251e+04 83 -5.91966424e+01 1.40397233e+01 1.57851979e+02 | -5.91966424e+01 1.40397233e+01 1.57851979e+02 84 -1.36791577e+05 -1.22390501e+05 -7.30402198e+04 | -1.36791577e+05 -1.22390501e+05 -7.30402198e+04 85 4.89137532e+05 2.21846912e+05 -2.73680345e+05 | 4.89137532e+05 2.21846912e+05 -2.73680345e+05 86 6.08954414e+05 -4.90620868e+05 1.58771252e+05 | 6.08954414e+05 -4.90620868e+05 1.58771252e+05 87 -9.15836773e+05 5.10283190e+05 -1.17934693e+04 | -9.15836773e+05 5.10283190e+05 -1.17934693e+04 88 -9.54150489e+03 9.66193425e+03 -2.52524425e+03 | -9.54150489e+03 9.66193425e+03 -2.52524425e+03 89 2.07314562e+01 4.43758314e+01 -8.70117044e+00 | 2.07314562e+01 4.43758314e+01 -8.70117044e+00 90 2.41551074e+01 1.49354157e+02 5.33947863e+01 | 2.41551074e+01 1.49354157e+02 5.33947863e+01 91 1.19606677e+04 1.20702630e+04 -1.89258335e+04 | 1.19606677e+04 1.20702630e+04 -1.89258335e+04 92 -1.23030581e+04 2.61114647e+03 8.85715875e+03 | -1.23030581e+04 2.61114647e+03 8.85715875e+03 93 2.47325172e+04 9.76734784e+04 -1.68365045e+05 | 2.47325172e+04 9.76734784e+04 -1.68365045e+05 94 -2.41472491e+04 -9.39963401e+04 1.86839574e+05 | -2.41472491e+04 -9.39963401e+04 1.86839574e+05 95 -9.48271982e+03 8.81717638e+03 -1.30913835e+03 | -9.48271982e+03 8.81717638e+03 -1.30913835e+03 96 -1.64934455e+02 -1.13815414e+04 -4.98457434e+03 | -1.64934455e+02 -1.13815414e+04 -4.98457434e+03 97 2.81585834e+04 -9.84058424e+04 -8.38831811e+04 | 2.81585834e+04 -9.84058424e+04 -8.38831811e+04 98 -9.75597811e+03 -2.88015757e+03 1.88106403e+04 | -9.75597811e+03 -2.88015757e+03 1.88106403e+04 99 -4.65491293e+04 -4.62225099e+04 -1.87432348e+03 | -4.65491293e+04 -4.62225099e+04 -1.87432348e+03 100 1.57833375e+04 -1.25787820e+05 2.57347569e+05 | 1.57833375e+04 -1.25787820e+05 2.57347569e+05 101 1.87519087e+03 -7.46175040e+03 -6.64588570e+03 | 1.87519087e+03 -7.46175040e+03 -6.64588570e+03 102 -2.50823013e+03 3.10062430e+02 1.24702286e+03 | -2.50823013e+03 3.10062430e+02 1.24702286e+03 103 -2.06007557e+03 -3.89121859e+03 1.26931963e+01 | -2.06007557e+03 -3.89121859e+03 1.26931963e+01 104 -1.56115246e+05 -9.29970423e+04 -2.03108317e+05 | -1.56115246e+05 -9.29970423e+04 -2.03108317e+05 105 -3.14021150e+02 9.48612592e+02 -1.02474303e+03 | -3.14021150e+02 9.48612592e+02 -1.02474303e+03 106 1.92142263e+05 1.97841638e+05 2.47098791e+05 | 1.92142263e+05 1.97841638e+05 2.47098791e+05 107 4.05615696e+05 -3.67333757e+04 4.31747873e+05 | 4.05615696e+05 -3.67333757e+04 4.31747873e+05 108 -2.77044610e+05 -3.60978133e+05 -1.40712620e+05 | -2.77044610e+05 -3.60978133e+05 -1.40712620e+05 109 -1.05071407e+05 4.09746410e+05 -3.91098490e+05 | -1.05071407e+05 4.09746410e+05 -3.91098490e+05 110 -2.74352573e+04 -6.37257823e+04 6.66392438e+04 | -2.74352573e+04 -6.37257823e+04 6.66392438e+04 111 -1.78917800e+04 1.00636675e+05 8.43462243e+04 | -1.78917800e+04 1.00636675e+05 8.43462243e+04 112 -7.09993746e+03 -1.03806008e+04 -3.84035232e+01 | -7.09993746e+03 -1.03806008e+04 -3.84035232e+01 113 2.95789992e+04 -2.68638913e+03 2.91772055e+02 | 2.95789992e+04 -2.68638913e+03 2.91772055e+02 114 -4.78114032e+04 -2.11539597e+03 -7.92025251e+04 | -4.78114032e+04 -2.11539597e+03 -7.92025251e+04 115 -5.91966424e+01 1.40397233e+01 1.57851979e+02 | -5.91966424e+01 1.40397233e+01 1.57851979e+02 116 -1.36791577e+05 -1.22390501e+05 -7.30402198e+04 | -1.36791577e+05 -1.22390501e+05 -7.30402198e+04 117 4.89137532e+05 2.21846912e+05 -2.73680345e+05 | 4.89137532e+05 2.21846912e+05 -2.73680345e+05 118 6.08954414e+05 -4.90620868e+05 1.58771252e+05 | 6.08954414e+05 -4.90620868e+05 1.58771252e+05 119 -9.15836773e+05 5.10283190e+05 -1.17934693e+04 | -9.15836773e+05 5.10283190e+05 -1.17934693e+04 120 -9.54150489e+03 9.66193425e+03 -2.52524425e+03 | -9.54150489e+03 9.66193425e+03 -2.52524425e+03 121 2.07314562e+01 4.43758314e+01 -8.70117044e+00 | 2.07314562e+01 4.43758314e+01 -8.70117044e+00 122 2.41551074e+01 1.49354157e+02 5.33947863e+01 | 2.41551074e+01 1.49354157e+02 5.33947863e+01 123 1.19606677e+04 1.20702630e+04 -1.89258335e+04 | 1.19606677e+04 1.20702630e+04 -1.89258335e+04 124 -1.23030581e+04 2.61114647e+03 8.85715875e+03 | -1.23030581e+04 2.61114647e+03 8.85715875e+03 125 2.47325172e+04 9.76734784e+04 -1.68365045e+05 | 2.47325172e+04 9.76734784e+04 -1.68365045e+05 126 -2.41472491e+04 -9.39963401e+04 1.86839574e+05 | -2.41472491e+04 -9.39963401e+04 1.86839574e+05 127 -9.48271982e+03 8.81717638e+03 -1.30913835e+03 | -9.48271982e+03 8.81717638e+03 -1.30913835e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb, PBC = TFF (Configuration in file "config-BrClCsFIKLiNaRb-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)) = 911198.2834267552 2^p V(r_1,...,r_N) = 911198.2834267548 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 -1.37096146e+03 -8.56855126e+03 -8.66747344e+03 | -1.37096146e+03 -8.56855126e+03 -8.66747344e+03 1 3.82801481e+02 9.94567300e+03 -1.42729249e+04 | 3.82801481e+02 9.94567300e+03 -1.42729249e+04 2 7.50635173e+04 -3.23411316e+05 -2.20069310e+04 | 7.50635173e+04 -3.23411316e+05 -2.20069310e+04 3 -1.41876657e+05 1.36281224e+05 -6.30809282e+04 | -1.41876657e+05 1.36281224e+05 -6.30809282e+04 4 -3.31026227e+04 -7.75128649e+05 -1.06465044e+06 | -3.31026227e+04 -7.75128649e+05 -1.06465044e+06 5 1.87596488e+03 -3.04967315e+02 -3.48492306e+03 | 1.87596488e+03 -3.04967315e+02 -3.48492306e+03 6 5.12696050e+05 -4.74738298e+04 -4.06666885e+05 | 5.12696050e+05 -4.74738298e+04 -4.06666885e+05 7 3.74971537e+04 1.03594029e+06 6.74145672e+05 | 3.74971537e+04 1.03594029e+06 6.74145672e+05 8 -2.30362929e+02 5.18148620e+01 -4.55734989e+02 | -2.30362929e+02 5.18148620e+01 -4.55734989e+02 9 5.16329989e+01 8.53076012e+01 -7.43085568e+01 | 5.16329989e+01 8.53076012e+01 -7.43085568e+01 10 -5.48547226e+04 1.85020394e+05 -6.68346028e+04 | -5.48547226e+04 1.85020394e+05 -6.68346028e+04 11 -2.79982763e+04 4.01575889e+03 -2.87416014e+04 | -2.79982763e+04 4.01575889e+03 -2.87416014e+04 12 7.55404447e+04 1.55661906e+04 -9.41860263e+04 | 7.55404447e+04 1.55661906e+04 -9.41860263e+04 13 -1.08369252e+01 1.74235724e+01 -4.66177268e+01 | -1.08369252e+01 1.74235724e+01 -4.66177268e+01 14 -5.10658119e+01 5.73671052e+02 -3.66659951e+02 | -5.10658119e+01 5.73671052e+02 -3.66659951e+02 15 -3.35866209e+01 2.95418933e+01 6.64745478e+00 | -3.35866209e+01 2.95418933e+01 6.64745478e+00 16 3.15701875e+03 -8.85698139e+03 -1.04444031e+03 | 3.15701875e+03 -8.85698139e+03 -1.04444031e+03 17 7.83053385e+04 -1.33491266e+05 2.36805740e+05 | 7.83053385e+04 -1.33491266e+05 2.36805740e+05 18 2.14072672e+03 -5.18795265e+02 4.80789069e+03 | 2.14072672e+03 -5.18795265e+02 4.80789069e+03 19 2.51121689e+03 1.11855872e+03 4.17288185e+03 | 2.51121689e+03 1.11855872e+03 4.17288185e+03 20 -5.31467906e+05 -2.61351812e+05 7.81318205e+05 | -5.31467906e+05 -2.61351812e+05 7.81318205e+05 21 9.14124994e+04 -1.17068908e+05 -1.89559753e+05 | 9.14124994e+04 -1.17068908e+05 -1.89559753e+05 22 -3.29205886e+01 -6.04942383e+01 7.33258681e+01 | -3.29205886e+01 -6.04942383e+01 7.33258681e+01 23 -1.47769808e+03 6.14486462e+02 2.50318867e+03 | -1.47769808e+03 6.14486462e+02 2.50318867e+03 24 -7.29980625e+04 9.46753607e+04 4.07924584e+04 | -7.29980625e+04 9.46753607e+04 4.07924584e+04 25 1.97069714e+04 8.13981665e+03 2.49688636e+04 | 1.97069714e+04 8.13981665e+03 2.49688636e+04 26 4.32753001e+01 8.65712610e+01 2.16680660e+02 | 4.32753001e+01 8.65712610e+01 2.16680660e+02 27 9.46176198e+03 -1.05226944e+03 8.26575959e+03 | 9.46176198e+03 -1.05226944e+03 8.26575959e+03 28 -1.71612973e+04 4.67104999e+04 6.73811485e+03 | -1.71612973e+04 4.67104999e+04 6.73811485e+03 29 -8.62714804e+03 7.90198072e+03 -1.10304861e+04 | -8.62714804e+03 7.90198072e+03 -1.10304861e+04 30 -1.81789800e+04 1.29196149e+05 1.89888528e+05 | -1.81789800e+04 1.29196149e+05 1.89888528e+05 31 -3.73269682e+02 1.31712594e+03 4.66778956e+02 | -3.73269682e+02 1.31712594e+03 4.66778956e+02 32 -1.37096146e+03 -8.56855126e+03 -8.66747344e+03 | -1.37096146e+03 -8.56855126e+03 -8.66747344e+03 33 3.82801481e+02 9.94567300e+03 -1.42729249e+04 | 3.82801481e+02 9.94567300e+03 -1.42729249e+04 34 7.50635173e+04 -3.23411316e+05 -2.20069310e+04 | 7.50635173e+04 -3.23411316e+05 -2.20069310e+04 35 -1.41876657e+05 1.36281224e+05 -6.30809282e+04 | -1.41876657e+05 1.36281224e+05 -6.30809282e+04 36 -3.31026227e+04 -7.75128649e+05 -1.06465044e+06 | -3.31026227e+04 -7.75128649e+05 -1.06465044e+06 37 1.87596488e+03 -3.04967315e+02 -3.48492306e+03 | 1.87596488e+03 -3.04967315e+02 -3.48492306e+03 38 5.12696050e+05 -4.74738298e+04 -4.06666885e+05 | 5.12696050e+05 -4.74738298e+04 -4.06666885e+05 39 3.74971537e+04 1.03594029e+06 6.74145672e+05 | 3.74971537e+04 1.03594029e+06 6.74145672e+05 40 -2.30362929e+02 5.18148620e+01 -4.55734989e+02 | -2.30362929e+02 5.18148620e+01 -4.55734989e+02 41 5.16329989e+01 8.53076012e+01 -7.43085568e+01 | 5.16329989e+01 8.53076012e+01 -7.43085568e+01 42 -5.48547226e+04 1.85020394e+05 -6.68346028e+04 | -5.48547226e+04 1.85020394e+05 -6.68346028e+04 43 -2.79982763e+04 4.01575889e+03 -2.87416014e+04 | -2.79982763e+04 4.01575889e+03 -2.87416014e+04 44 7.55404447e+04 1.55661906e+04 -9.41860263e+04 | 7.55404447e+04 1.55661906e+04 -9.41860263e+04 45 -1.08369252e+01 1.74235724e+01 -4.66177268e+01 | -1.08369252e+01 1.74235724e+01 -4.66177268e+01 46 -5.10658119e+01 5.73671052e+02 -3.66659951e+02 | -5.10658119e+01 5.73671052e+02 -3.66659951e+02 47 -3.35866209e+01 2.95418933e+01 6.64745478e+00 | -3.35866209e+01 2.95418933e+01 6.64745478e+00 48 3.15701875e+03 -8.85698139e+03 -1.04444031e+03 | 3.15701875e+03 -8.85698139e+03 -1.04444031e+03 49 7.83053385e+04 -1.33491266e+05 2.36805740e+05 | 7.83053385e+04 -1.33491266e+05 2.36805740e+05 50 2.14072672e+03 -5.18795265e+02 4.80789069e+03 | 2.14072672e+03 -5.18795265e+02 4.80789069e+03 51 2.51121689e+03 1.11855872e+03 4.17288185e+03 | 2.51121689e+03 1.11855872e+03 4.17288185e+03 52 -5.31467906e+05 -2.61351812e+05 7.81318205e+05 | -5.31467906e+05 -2.61351812e+05 7.81318205e+05 53 9.14124994e+04 -1.17068908e+05 -1.89559753e+05 | 9.14124994e+04 -1.17068908e+05 -1.89559753e+05 54 -3.29205886e+01 -6.04942383e+01 7.33258681e+01 | -3.29205886e+01 -6.04942383e+01 7.33258681e+01 55 -1.47769808e+03 6.14486462e+02 2.50318867e+03 | -1.47769808e+03 6.14486462e+02 2.50318867e+03 56 -7.29980625e+04 9.46753607e+04 4.07924584e+04 | -7.29980625e+04 9.46753607e+04 4.07924584e+04 57 1.97069714e+04 8.13981665e+03 2.49688636e+04 | 1.97069714e+04 8.13981665e+03 2.49688636e+04 58 4.32753001e+01 8.65712610e+01 2.16680660e+02 | 4.32753001e+01 8.65712610e+01 2.16680660e+02 59 9.46176198e+03 -1.05226944e+03 8.26575959e+03 | 9.46176198e+03 -1.05226944e+03 8.26575959e+03 60 -1.71612973e+04 4.67104999e+04 6.73811485e+03 | -1.71612973e+04 4.67104999e+04 6.73811485e+03 61 -8.62714804e+03 7.90198072e+03 -1.10304861e+04 | -8.62714804e+03 7.90198072e+03 -1.10304861e+04 62 -1.81789800e+04 1.29196149e+05 1.89888528e+05 | -1.81789800e+04 1.29196149e+05 1.89888528e+05 63 -3.73269682e+02 1.31712594e+03 4.66778956e+02 | -3.73269682e+02 1.31712594e+03 4.66778956e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb, PBC = FTT (Configuration in file "config-BrClCsFIKLiNaRb-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)) = 4105782.5063239345 2^p V(r_1,...,r_N) = 4105782.506323898 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 -7.40187289e+02 -1.03550830e+03 3.77364361e+01 | -7.40187289e+02 -1.03550830e+03 3.77364361e+01 1 1.72995212e+03 -5.01248428e+02 3.27735600e+01 | 1.72995212e+03 -5.01248428e+02 3.27735600e+01 2 -1.52467728e+06 -2.32148797e+05 1.45391264e+06 | -1.52467728e+06 -2.32148797e+05 1.45391264e+06 3 -5.64605441e+02 -8.79703323e+00 -8.22196934e+01 | -5.64605441e+02 -8.79703323e+00 -8.22196934e+01 4 1.45592034e+06 3.26276801e+05 -1.50052981e+06 | 1.45592034e+06 3.26276801e+05 -1.50052981e+06 5 6.78979082e+02 4.41994725e+03 -5.42142477e+03 | 6.78979082e+02 4.41994725e+03 -5.42142477e+03 6 7.08610711e+02 -3.15265000e+03 4.83917729e+03 | 7.08610711e+02 -3.15265000e+03 4.83917729e+03 7 2.26030804e+04 -2.76790230e+04 3.39241314e+04 | 2.26030804e+04 -2.76790230e+04 3.39241314e+04 8 -7.27616412e+04 2.50856586e+04 -3.43385670e+04 | -7.27616412e+04 2.50856586e+04 -3.43385670e+04 9 -1.84920530e+04 -1.42297602e+04 -1.02918968e+04 | -1.84920530e+04 -1.42297602e+04 -1.02918968e+04 10 -9.98611407e+04 -5.64983777e+04 2.05257864e+05 | -9.98611407e+04 -5.64983777e+04 2.05257864e+05 11 -2.42312248e+04 1.52786657e+04 -4.24739031e+04 | -2.42312248e+04 1.52786657e+04 -4.24739031e+04 12 1.45450081e+05 9.36202078e+04 -1.69926231e+05 | 1.45450081e+05 9.36202078e+04 -1.69926231e+05 13 1.07502664e+04 -7.81572592e+03 -4.09929220e+03 | 1.07502664e+04 -7.81572592e+03 -4.09929220e+03 14 3.45780383e+02 -3.22335867e+02 4.12323473e+02 | 3.45780383e+02 -3.22335867e+02 4.12323473e+02 15 8.06281231e+04 -8.60805017e+04 4.19645455e+04 | 8.06281231e+04 -8.60805017e+04 4.19645455e+04 16 -9.34104607e+01 8.58476378e+01 1.02324685e+02 | -9.34104607e+01 8.58476378e+01 1.02324685e+02 17 -4.89746259e+06 5.99406298e+06 -3.06123167e+06 | -4.89746259e+06 5.99406298e+06 -3.06123167e+06 18 8.91868036e+02 -1.24086746e+03 -1.41334030e+02 | 8.91868036e+02 -1.24086746e+03 -1.41334030e+02 19 -1.96793105e+03 -6.50122601e+02 3.63826153e+02 | -1.96793105e+03 -6.50122601e+02 3.63826153e+02 20 4.88696194e+06 -6.00502018e+06 3.04697663e+06 | 4.88696194e+06 -6.00502018e+06 3.04697663e+06 21 1.93639202e+02 -1.17146869e+02 -6.20580105e+01 | 1.93639202e+02 -1.17146869e+02 -6.20580105e+01 22 7.44818665e+02 1.59171970e+03 -1.52817779e+03 | 7.44818665e+02 1.59171970e+03 -1.52817779e+03 23 1.18560526e+04 -1.39216810e+04 2.16503452e+03 | 1.18560526e+04 -1.39216810e+04 2.16503452e+03 24 -1.17426868e+03 -6.61495846e+03 9.37143656e+03 | -1.17426868e+03 -6.61495846e+03 9.37143656e+03 25 2.01463676e+04 -4.53709978e+03 3.07395817e+04 | 2.01463676e+04 -4.53709978e+03 3.07395817e+04 26 1.51055609e+02 -2.40654418e+02 6.06335507e+02 | 1.51055609e+02 -2.40654418e+02 6.06335507e+02 27 -1.47286749e+01 1.31734734e+03 1.60434300e+03 | -1.47286749e+01 1.31734734e+03 1.60434300e+03 28 -1.96776737e+03 -6.50720965e+04 -8.38292840e+04 | -1.96776737e+03 -6.50720965e+04 -8.38292840e+04 29 4.15555584e+03 9.74961045e+00 -4.70160002e+03 | 4.15555584e+03 9.74961045e+00 -4.70160002e+03 30 1.70766228e+04 -1.13263743e+04 -2.19268777e+03 | 1.70766228e+04 -1.13263743e+04 -2.19268777e+03 31 -1.69843056e+04 7.64649852e+04 8.85394557e+04 | -1.69843056e+04 7.64649852e+04 8.85394557e+04 32 -7.40187289e+02 -1.03550830e+03 3.77364361e+01 | -7.40187289e+02 -1.03550830e+03 3.77364361e+01 33 1.72995212e+03 -5.01248428e+02 3.27735600e+01 | 1.72995212e+03 -5.01248428e+02 3.27735600e+01 34 -1.52467728e+06 -2.32148797e+05 1.45391264e+06 | -1.52467728e+06 -2.32148797e+05 1.45391264e+06 35 -5.64605441e+02 -8.79703323e+00 -8.22196934e+01 | -5.64605441e+02 -8.79703323e+00 -8.22196934e+01 36 1.45592034e+06 3.26276801e+05 -1.50052981e+06 | 1.45592034e+06 3.26276801e+05 -1.50052981e+06 37 6.78979082e+02 4.41994725e+03 -5.42142477e+03 | 6.78979082e+02 4.41994725e+03 -5.42142477e+03 38 7.08610711e+02 -3.15265000e+03 4.83917729e+03 | 7.08610711e+02 -3.15265000e+03 4.83917729e+03 39 2.26030804e+04 -2.76790230e+04 3.39241314e+04 | 2.26030804e+04 -2.76790230e+04 3.39241314e+04 40 -7.27616412e+04 2.50856586e+04 -3.43385670e+04 | -7.27616412e+04 2.50856586e+04 -3.43385670e+04 41 -1.84920530e+04 -1.42297602e+04 -1.02918968e+04 | -1.84920530e+04 -1.42297602e+04 -1.02918968e+04 42 -9.98611407e+04 -5.64983777e+04 2.05257864e+05 | -9.98611407e+04 -5.64983777e+04 2.05257864e+05 43 -2.42312248e+04 1.52786657e+04 -4.24739031e+04 | -2.42312248e+04 1.52786657e+04 -4.24739031e+04 44 1.45450081e+05 9.36202078e+04 -1.69926231e+05 | 1.45450081e+05 9.36202078e+04 -1.69926231e+05 45 1.07502664e+04 -7.81572592e+03 -4.09929220e+03 | 1.07502664e+04 -7.81572592e+03 -4.09929220e+03 46 3.45780383e+02 -3.22335867e+02 4.12323473e+02 | 3.45780383e+02 -3.22335867e+02 4.12323473e+02 47 8.06281231e+04 -8.60805017e+04 4.19645455e+04 | 8.06281231e+04 -8.60805017e+04 4.19645455e+04 48 -9.34104607e+01 8.58476378e+01 1.02324685e+02 | -9.34104607e+01 8.58476378e+01 1.02324685e+02 49 -4.89746259e+06 5.99406298e+06 -3.06123167e+06 | -4.89746259e+06 5.99406298e+06 -3.06123167e+06 50 8.91868036e+02 -1.24086746e+03 -1.41334030e+02 | 8.91868036e+02 -1.24086746e+03 -1.41334030e+02 51 -1.96793105e+03 -6.50122601e+02 3.63826153e+02 | -1.96793105e+03 -6.50122601e+02 3.63826153e+02 52 4.88696194e+06 -6.00502018e+06 3.04697663e+06 | 4.88696194e+06 -6.00502018e+06 3.04697663e+06 53 1.93639202e+02 -1.17146869e+02 -6.20580105e+01 | 1.93639202e+02 -1.17146869e+02 -6.20580105e+01 54 7.44818665e+02 1.59171970e+03 -1.52817779e+03 | 7.44818665e+02 1.59171970e+03 -1.52817779e+03 55 1.18560526e+04 -1.39216810e+04 2.16503452e+03 | 1.18560526e+04 -1.39216810e+04 2.16503452e+03 56 -1.17426868e+03 -6.61495846e+03 9.37143656e+03 | -1.17426868e+03 -6.61495846e+03 9.37143656e+03 57 2.01463676e+04 -4.53709978e+03 3.07395817e+04 | 2.01463676e+04 -4.53709978e+03 3.07395817e+04 58 1.51055609e+02 -2.40654418e+02 6.06335507e+02 | 1.51055609e+02 -2.40654418e+02 6.06335507e+02 59 -1.47286749e+01 1.31734734e+03 1.60434300e+03 | -1.47286749e+01 1.31734734e+03 1.60434300e+03 60 -1.96776737e+03 -6.50720965e+04 -8.38292840e+04 | -1.96776737e+03 -6.50720965e+04 -8.38292840e+04 61 4.15555584e+03 9.74961045e+00 -4.70160002e+03 | 4.15555584e+03 9.74961045e+00 -4.70160002e+03 62 1.70766228e+04 -1.13263743e+04 -2.19268777e+03 | 1.70766228e+04 -1.13263743e+04 -2.19268777e+03 63 -1.69843056e+04 7.64649852e+04 8.85394557e+04 | -1.69843056e+04 7.64649852e+04 8.85394557e+04 64 -7.40187289e+02 -1.03550830e+03 3.77364361e+01 | -7.40187289e+02 -1.03550830e+03 3.77364361e+01 65 1.72995212e+03 -5.01248428e+02 3.27735600e+01 | 1.72995212e+03 -5.01248428e+02 3.27735600e+01 66 -1.52467728e+06 -2.32148797e+05 1.45391264e+06 | -1.52467728e+06 -2.32148797e+05 1.45391264e+06 67 -5.64605441e+02 -8.79703323e+00 -8.22196934e+01 | -5.64605441e+02 -8.79703323e+00 -8.22196934e+01 68 1.45592034e+06 3.26276801e+05 -1.50052981e+06 | 1.45592034e+06 3.26276801e+05 -1.50052981e+06 69 6.78979082e+02 4.41994725e+03 -5.42142477e+03 | 6.78979082e+02 4.41994725e+03 -5.42142477e+03 70 7.08610711e+02 -3.15265000e+03 4.83917729e+03 | 7.08610711e+02 -3.15265000e+03 4.83917729e+03 71 2.26030804e+04 -2.76790230e+04 3.39241314e+04 | 2.26030804e+04 -2.76790230e+04 3.39241314e+04 72 -7.27616412e+04 2.50856586e+04 -3.43385670e+04 | -7.27616412e+04 2.50856586e+04 -3.43385670e+04 73 -1.84920530e+04 -1.42297602e+04 -1.02918968e+04 | -1.84920530e+04 -1.42297602e+04 -1.02918968e+04 74 -9.98611407e+04 -5.64983777e+04 2.05257864e+05 | -9.98611407e+04 -5.64983777e+04 2.05257864e+05 75 -2.42312248e+04 1.52786657e+04 -4.24739031e+04 | -2.42312248e+04 1.52786657e+04 -4.24739031e+04 76 1.45450081e+05 9.36202078e+04 -1.69926231e+05 | 1.45450081e+05 9.36202078e+04 -1.69926231e+05 77 1.07502664e+04 -7.81572592e+03 -4.09929220e+03 | 1.07502664e+04 -7.81572592e+03 -4.09929220e+03 78 3.45780383e+02 -3.22335867e+02 4.12323473e+02 | 3.45780383e+02 -3.22335867e+02 4.12323473e+02 79 8.06281231e+04 -8.60805017e+04 4.19645455e+04 | 8.06281231e+04 -8.60805017e+04 4.19645455e+04 80 -9.34104607e+01 8.58476378e+01 1.02324685e+02 | -9.34104607e+01 8.58476378e+01 1.02324685e+02 81 -4.89746259e+06 5.99406298e+06 -3.06123167e+06 | -4.89746259e+06 5.99406298e+06 -3.06123167e+06 82 8.91868036e+02 -1.24086746e+03 -1.41334030e+02 | 8.91868036e+02 -1.24086746e+03 -1.41334030e+02 83 -1.96793105e+03 -6.50122601e+02 3.63826153e+02 | -1.96793105e+03 -6.50122601e+02 3.63826153e+02 84 4.88696194e+06 -6.00502018e+06 3.04697663e+06 | 4.88696194e+06 -6.00502018e+06 3.04697663e+06 85 1.93639202e+02 -1.17146869e+02 -6.20580105e+01 | 1.93639202e+02 -1.17146869e+02 -6.20580105e+01 86 7.44818665e+02 1.59171970e+03 -1.52817779e+03 | 7.44818665e+02 1.59171970e+03 -1.52817779e+03 87 1.18560526e+04 -1.39216810e+04 2.16503452e+03 | 1.18560526e+04 -1.39216810e+04 2.16503452e+03 88 -1.17426868e+03 -6.61495846e+03 9.37143656e+03 | -1.17426868e+03 -6.61495846e+03 9.37143656e+03 89 2.01463676e+04 -4.53709978e+03 3.07395817e+04 | 2.01463676e+04 -4.53709978e+03 3.07395817e+04 90 1.51055609e+02 -2.40654418e+02 6.06335507e+02 | 1.51055609e+02 -2.40654418e+02 6.06335507e+02 91 -1.47286749e+01 1.31734734e+03 1.60434300e+03 | -1.47286749e+01 1.31734734e+03 1.60434300e+03 92 -1.96776737e+03 -6.50720965e+04 -8.38292840e+04 | -1.96776737e+03 -6.50720965e+04 -8.38292840e+04 93 4.15555584e+03 9.74961045e+00 -4.70160002e+03 | 4.15555584e+03 9.74961045e+00 -4.70160002e+03 94 1.70766228e+04 -1.13263743e+04 -2.19268777e+03 | 1.70766228e+04 -1.13263743e+04 -2.19268777e+03 95 -1.69843056e+04 7.64649852e+04 8.85394557e+04 | -1.69843056e+04 7.64649852e+04 8.85394557e+04 96 -7.40187289e+02 -1.03550830e+03 3.77364361e+01 | -7.40187289e+02 -1.03550830e+03 3.77364361e+01 97 1.72995212e+03 -5.01248428e+02 3.27735600e+01 | 1.72995212e+03 -5.01248428e+02 3.27735600e+01 98 -1.52467728e+06 -2.32148797e+05 1.45391264e+06 | -1.52467728e+06 -2.32148797e+05 1.45391264e+06 99 -5.64605441e+02 -8.79703323e+00 -8.22196934e+01 | -5.64605441e+02 -8.79703323e+00 -8.22196934e+01 100 1.45592034e+06 3.26276801e+05 -1.50052981e+06 | 1.45592034e+06 3.26276801e+05 -1.50052981e+06 101 6.78979082e+02 4.41994725e+03 -5.42142477e+03 | 6.78979082e+02 4.41994725e+03 -5.42142477e+03 102 7.08610711e+02 -3.15265000e+03 4.83917729e+03 | 7.08610711e+02 -3.15265000e+03 4.83917729e+03 103 2.26030804e+04 -2.76790230e+04 3.39241314e+04 | 2.26030804e+04 -2.76790230e+04 3.39241314e+04 104 -7.27616412e+04 2.50856586e+04 -3.43385670e+04 | -7.27616412e+04 2.50856586e+04 -3.43385670e+04 105 -1.84920530e+04 -1.42297602e+04 -1.02918968e+04 | -1.84920530e+04 -1.42297602e+04 -1.02918968e+04 106 -9.98611407e+04 -5.64983777e+04 2.05257864e+05 | -9.98611407e+04 -5.64983777e+04 2.05257864e+05 107 -2.42312248e+04 1.52786657e+04 -4.24739031e+04 | -2.42312248e+04 1.52786657e+04 -4.24739031e+04 108 1.45450081e+05 9.36202078e+04 -1.69926231e+05 | 1.45450081e+05 9.36202078e+04 -1.69926231e+05 109 1.07502664e+04 -7.81572592e+03 -4.09929220e+03 | 1.07502664e+04 -7.81572592e+03 -4.09929220e+03 110 3.45780383e+02 -3.22335867e+02 4.12323473e+02 | 3.45780383e+02 -3.22335867e+02 4.12323473e+02 111 8.06281231e+04 -8.60805017e+04 4.19645455e+04 | 8.06281231e+04 -8.60805017e+04 4.19645455e+04 112 -9.34104607e+01 8.58476378e+01 1.02324685e+02 | -9.34104607e+01 8.58476378e+01 1.02324685e+02 113 -4.89746259e+06 5.99406298e+06 -3.06123167e+06 | -4.89746259e+06 5.99406298e+06 -3.06123167e+06 114 8.91868036e+02 -1.24086746e+03 -1.41334030e+02 | 8.91868036e+02 -1.24086746e+03 -1.41334030e+02 115 -1.96793105e+03 -6.50122601e+02 3.63826153e+02 | -1.96793105e+03 -6.50122601e+02 3.63826153e+02 116 4.88696194e+06 -6.00502018e+06 3.04697663e+06 | 4.88696194e+06 -6.00502018e+06 3.04697663e+06 117 1.93639202e+02 -1.17146869e+02 -6.20580105e+01 | 1.93639202e+02 -1.17146869e+02 -6.20580105e+01 118 7.44818665e+02 1.59171970e+03 -1.52817779e+03 | 7.44818665e+02 1.59171970e+03 -1.52817779e+03 119 1.18560526e+04 -1.39216810e+04 2.16503452e+03 | 1.18560526e+04 -1.39216810e+04 2.16503452e+03 120 -1.17426868e+03 -6.61495846e+03 9.37143656e+03 | -1.17426868e+03 -6.61495846e+03 9.37143656e+03 121 2.01463676e+04 -4.53709978e+03 3.07395817e+04 | 2.01463676e+04 -4.53709978e+03 3.07395817e+04 122 1.51055609e+02 -2.40654418e+02 6.06335507e+02 | 1.51055609e+02 -2.40654418e+02 6.06335507e+02 123 -1.47286749e+01 1.31734734e+03 1.60434300e+03 | -1.47286749e+01 1.31734734e+03 1.60434300e+03 124 -1.96776737e+03 -6.50720965e+04 -8.38292840e+04 | -1.96776737e+03 -6.50720965e+04 -8.38292840e+04 125 4.15555584e+03 9.74961045e+00 -4.70160002e+03 | 4.15555584e+03 9.74961045e+00 -4.70160002e+03 126 1.70766228e+04 -1.13263743e+04 -2.19268777e+03 | 1.70766228e+04 -1.13263743e+04 -2.19268777e+03 127 -1.69843056e+04 7.64649852e+04 8.85394557e+04 | -1.69843056e+04 7.64649852e+04 8.85394557e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb, PBC = FTF (Configuration in file "config-BrClCsFIKLiNaRb-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)) = 464038.73507589294 2^p V(r_1,...,r_N) = 464038.73507589404 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 -1.47310819e+02 -1.43047477e+02 -7.97390785e+01 | -1.47310819e+02 -1.43047477e+02 -7.97390785e+01 1 4.23226352e+03 4.91631024e+02 -7.99350512e+03 | 4.23226352e+03 4.91631024e+02 -7.99350512e+03 2 3.12356194e+05 -2.68927028e+05 -1.63195631e+05 | 3.12356194e+05 -2.68927028e+05 -1.63195631e+05 3 -3.77622100e+05 2.98780707e+05 6.89597927e+04 | -3.77622100e+05 2.98780707e+05 6.89597927e+04 4 -1.20743530e+04 3.13703543e+03 -1.67761618e+04 | -1.20743530e+04 3.13703543e+03 -1.67761618e+04 5 5.83335645e+03 2.01139359e+02 -9.36288457e+03 | 5.83335645e+03 2.01139359e+02 -9.36288457e+03 6 2.86199260e+04 -1.15168072e+04 1.01027107e+04 | 2.86199260e+04 -1.15168072e+04 1.01027107e+04 7 -1.27046753e+04 1.17575443e+04 1.05818998e+04 | -1.27046753e+04 1.17575443e+04 1.05818998e+04 8 -7.56601914e+04 -2.36504652e+04 -1.26829991e+05 | -7.56601914e+04 -2.36504652e+04 -1.26829991e+05 9 1.88964939e+03 -1.28621975e+02 -3.51985795e+03 | 1.88964939e+03 -1.28621975e+02 -3.51985795e+03 10 7.76988382e+04 2.72126837e+04 1.17178606e+05 | 7.76988382e+04 2.72126837e+04 1.17178606e+05 11 -1.59606914e+04 -1.52518392e+04 6.27093719e+03 | -1.59606914e+04 -1.52518392e+04 6.27093719e+03 12 -8.36434045e+01 -2.83900517e+02 -3.49979301e+02 | -8.36434045e+01 -2.83900517e+02 -3.49979301e+02 13 3.78530585e+04 3.30375871e+05 -2.76308769e+05 | 3.78530585e+04 3.30375871e+05 -2.76308769e+05 14 -3.33351374e+04 -3.32752220e+05 2.76326941e+05 | -3.33351374e+04 -3.32752220e+05 2.76326941e+05 15 -3.38950272e+03 7.48453746e+01 9.91247312e+01 | -3.38950272e+03 7.48453746e+01 9.91247312e+01 16 -3.76109429e+02 -7.30739659e+02 3.21962998e+00 | -3.76109429e+02 -7.30739659e+02 3.21962998e+00 17 8.01488927e+02 -2.88280112e+01 -7.41107507e+02 | 8.01488927e+02 -2.88280112e+01 -7.41107507e+02 18 -4.40847528e+04 4.22448777e+04 1.36831092e+03 | -4.40847528e+04 4.22448777e+04 1.36831092e+03 19 -2.32473757e+03 -3.83735864e+04 2.87631706e+04 | -2.32473757e+03 -3.83735864e+04 2.87631706e+04 20 6.21314801e+04 -2.51505315e+03 8.14328300e+04 | 6.21314801e+04 -2.51505315e+03 8.14328300e+04 21 7.59892185e+01 1.92390771e+02 -1.93976011e+02 | 7.59892185e+01 1.92390771e+02 -1.93976011e+02 22 8.73209232e+02 6.15630447e+02 1.96178500e+02 | 8.73209232e+02 6.15630447e+02 1.96178500e+02 23 5.76054135e+02 3.85566388e+02 1.01074799e+03 | 5.76054135e+02 3.85566388e+02 1.01074799e+03 24 -2.46790205e+05 -1.00531740e+02 -3.14117736e+05 | -2.46790205e+05 -1.00531740e+02 -3.14117736e+05 25 1.95500480e+03 4.45285730e+03 -4.00744051e+02 | 1.95500480e+03 4.45285730e+03 -4.00744051e+02 26 2.40989150e+05 1.83618891e+04 2.94068192e+05 | 2.40989150e+05 1.83618891e+04 2.94068192e+05 27 -8.17072727e+01 9.78008116e+03 7.79282838e+03 | -8.17072727e+01 9.78008116e+03 7.79282838e+03 28 -1.10844232e+05 -7.50697019e+04 1.17585888e+04 | -1.10844232e+05 -7.50697019e+04 1.17585888e+04 29 1.10964609e+05 7.11434215e+04 -1.48581972e+04 | 1.10964609e+05 7.11434215e+04 -1.48581972e+04 30 2.24368544e+02 -6.90217528e+02 7.54788654e+02 | 2.24368544e+02 -6.90217528e+02 7.54788654e+02 31 4.84047096e+04 -4.90455836e+04 1.80594115e+04 | 4.84047096e+04 -4.90455836e+04 1.80594115e+04 32 -1.47310819e+02 -1.43047477e+02 -7.97390785e+01 | -1.47310819e+02 -1.43047477e+02 -7.97390785e+01 33 4.23226352e+03 4.91631024e+02 -7.99350512e+03 | 4.23226352e+03 4.91631024e+02 -7.99350512e+03 34 3.12356194e+05 -2.68927028e+05 -1.63195631e+05 | 3.12356194e+05 -2.68927028e+05 -1.63195631e+05 35 -3.77622100e+05 2.98780707e+05 6.89597927e+04 | -3.77622100e+05 2.98780707e+05 6.89597927e+04 36 -1.20743530e+04 3.13703543e+03 -1.67761618e+04 | -1.20743530e+04 3.13703543e+03 -1.67761618e+04 37 5.83335645e+03 2.01139359e+02 -9.36288457e+03 | 5.83335645e+03 2.01139359e+02 -9.36288457e+03 38 2.86199260e+04 -1.15168072e+04 1.01027107e+04 | 2.86199260e+04 -1.15168072e+04 1.01027107e+04 39 -1.27046753e+04 1.17575443e+04 1.05818998e+04 | -1.27046753e+04 1.17575443e+04 1.05818998e+04 40 -7.56601914e+04 -2.36504652e+04 -1.26829991e+05 | -7.56601914e+04 -2.36504652e+04 -1.26829991e+05 41 1.88964939e+03 -1.28621975e+02 -3.51985795e+03 | 1.88964939e+03 -1.28621975e+02 -3.51985795e+03 42 7.76988382e+04 2.72126837e+04 1.17178606e+05 | 7.76988382e+04 2.72126837e+04 1.17178606e+05 43 -1.59606914e+04 -1.52518392e+04 6.27093719e+03 | -1.59606914e+04 -1.52518392e+04 6.27093719e+03 44 -8.36434045e+01 -2.83900517e+02 -3.49979301e+02 | -8.36434045e+01 -2.83900517e+02 -3.49979301e+02 45 3.78530585e+04 3.30375871e+05 -2.76308769e+05 | 3.78530585e+04 3.30375871e+05 -2.76308769e+05 46 -3.33351374e+04 -3.32752220e+05 2.76326941e+05 | -3.33351374e+04 -3.32752220e+05 2.76326941e+05 47 -3.38950272e+03 7.48453746e+01 9.91247312e+01 | -3.38950272e+03 7.48453746e+01 9.91247312e+01 48 -3.76109429e+02 -7.30739659e+02 3.21962998e+00 | -3.76109429e+02 -7.30739659e+02 3.21962998e+00 49 8.01488927e+02 -2.88280112e+01 -7.41107507e+02 | 8.01488927e+02 -2.88280112e+01 -7.41107507e+02 50 -4.40847528e+04 4.22448777e+04 1.36831092e+03 | -4.40847528e+04 4.22448777e+04 1.36831092e+03 51 -2.32473757e+03 -3.83735864e+04 2.87631706e+04 | -2.32473757e+03 -3.83735864e+04 2.87631706e+04 52 6.21314801e+04 -2.51505315e+03 8.14328300e+04 | 6.21314801e+04 -2.51505315e+03 8.14328300e+04 53 7.59892185e+01 1.92390771e+02 -1.93976011e+02 | 7.59892185e+01 1.92390771e+02 -1.93976011e+02 54 8.73209232e+02 6.15630447e+02 1.96178500e+02 | 8.73209232e+02 6.15630447e+02 1.96178500e+02 55 5.76054135e+02 3.85566388e+02 1.01074799e+03 | 5.76054135e+02 3.85566388e+02 1.01074799e+03 56 -2.46790205e+05 -1.00531740e+02 -3.14117736e+05 | -2.46790205e+05 -1.00531740e+02 -3.14117736e+05 57 1.95500480e+03 4.45285730e+03 -4.00744051e+02 | 1.95500480e+03 4.45285730e+03 -4.00744051e+02 58 2.40989150e+05 1.83618891e+04 2.94068192e+05 | 2.40989150e+05 1.83618891e+04 2.94068192e+05 59 -8.17072727e+01 9.78008116e+03 7.79282838e+03 | -8.17072727e+01 9.78008116e+03 7.79282838e+03 60 -1.10844232e+05 -7.50697019e+04 1.17585888e+04 | -1.10844232e+05 -7.50697019e+04 1.17585888e+04 61 1.10964609e+05 7.11434215e+04 -1.48581972e+04 | 1.10964609e+05 7.11434215e+04 -1.48581972e+04 62 2.24368544e+02 -6.90217528e+02 7.54788654e+02 | 2.24368544e+02 -6.90217528e+02 7.54788654e+02 63 4.84047096e+04 -4.90455836e+04 1.80594115e+04 | 4.84047096e+04 -4.90455836e+04 1.80594115e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb, PBC = FFT (Configuration in file "config-BrClCsFIKLiNaRb-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)) = 1318997.7775660208 2^p V(r_1,...,r_N) = 1318997.7775660222 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 -1.20380118e+06 -9.44230579e+05 2.50066798e+05 | -1.20380118e+06 -9.44230579e+05 2.50066798e+05 1 1.20283343e+06 9.35823604e+05 -2.61286154e+05 | 1.20283343e+06 9.35823604e+05 -2.61286154e+05 2 -1.78673556e+02 -1.37642038e+02 2.40201764e+02 | -1.78673556e+02 -1.37642038e+02 2.40201764e+02 3 -1.14672840e+04 -1.14090963e+03 6.35240310e+03 | -1.14672840e+04 -1.14090963e+03 6.35240310e+03 4 -7.67697603e+04 -8.39342692e+04 1.60641270e+04 | -7.67697603e+04 -8.39342692e+04 1.60641270e+04 5 7.05634079e+04 2.37997495e+05 -2.81158641e+05 | 7.05634079e+04 2.37997495e+05 -2.81158641e+05 6 3.17635667e+04 -1.79768609e+05 2.56960158e+05 | 3.17635667e+04 -1.79768609e+05 2.56960158e+05 7 -3.73328261e+03 8.98880693e+02 4.94619334e+03 | -3.73328261e+03 8.98880693e+02 4.94619334e+03 8 -3.34795367e+02 -5.70926446e+02 7.20686944e+01 | -3.34795367e+02 -5.70926446e+02 7.20686944e+01 9 9.89992243e+04 9.57082262e+03 1.01867606e+05 | 9.89992243e+04 9.57082262e+03 1.01867606e+05 10 7.62622829e+05 -1.50868502e+05 -4.15447980e+05 | 7.62622829e+05 -1.50868502e+05 -4.15447980e+05 11 -2.78251053e+05 2.85650901e+05 -2.81809011e+04 | -2.78251053e+05 2.85650901e+05 -2.81809011e+04 12 -3.78060226e+03 4.69483086e+04 3.82111093e+04 | -3.78060226e+03 4.69483086e+04 3.82111093e+04 13 7.01528210e+02 1.49138620e+03 -1.06961849e+03 | 7.01528210e+02 1.49138620e+03 -1.06961849e+03 14 -1.72004859e+03 4.94755092e+03 5.64195239e+03 | -1.72004859e+03 4.94755092e+03 5.64195239e+03 15 8.33412012e+02 3.55623897e+01 9.24913733e+02 | 8.33412012e+02 3.55623897e+01 9.24913733e+02 16 -2.81022640e+04 -2.22981427e+04 -2.05636601e+03 | -2.81022640e+04 -2.22981427e+04 -2.05636601e+03 17 -1.14788845e+06 1.34158004e+06 -4.42516310e+04 | -1.14788845e+06 1.34158004e+06 -4.42516310e+04 18 5.94455857e+02 -1.74095338e+04 2.54081714e+04 | 5.94455857e+02 -1.74095338e+04 2.54081714e+04 19 -6.74082243e+04 2.20180597e+04 5.60685072e+04 | -6.74082243e+04 2.20180597e+04 5.60685072e+04 20 1.23300834e+06 -1.33407314e+06 -5.21517240e+04 | 1.23300834e+06 -1.33407314e+06 -5.21517240e+04 21 4.71508248e+01 1.89206195e+01 2.12309178e+01 | 4.71508248e+01 1.89206195e+01 2.12309178e+01 22 1.55676218e+02 -1.42249155e+02 -1.55972644e+02 | 1.55676218e+02 -1.42249155e+02 -1.55972644e+02 23 7.14979593e+03 -2.30270299e+04 -2.46286282e+04 | 7.14979593e+03 -2.30270299e+04 -2.46286282e+04 24 -4.85885806e+05 -1.33430783e+05 4.53299175e+05 | -4.85885806e+05 -1.33430783e+05 4.53299175e+05 25 -6.48778185e+03 1.08261957e+04 -2.70768433e+03 | -6.48778185e+03 1.08261957e+04 -2.70768433e+03 26 -6.81318292e+05 -2.56961877e+05 7.01494789e+05 | -6.81318292e+05 -2.56961877e+05 7.01494789e+05 27 -1.33802947e+05 4.37508078e+04 -9.50486677e+04 | -1.33802947e+05 4.37508078e+04 -9.50486677e+04 28 7.20308477e+05 2.05756192e+05 -7.09638651e+05 | 7.20308477e+05 2.05756192e+05 -7.09638651e+05 29 1.04110353e+03 6.03610814e+02 3.60203429e+02 | 1.04110353e+03 6.03610814e+02 3.60203429e+02 30 3.43515300e+02 -8.20022306e+00 -1.99390057e+02 | 3.43515300e+02 -8.20022306e+00 -1.99390057e+02 31 -3.54700280e+01 8.40577723e+01 -1.75981841e+01 | -3.54700280e+01 8.40577723e+01 -1.75981841e+01 32 -1.20380118e+06 -9.44230579e+05 2.50066798e+05 | -1.20380118e+06 -9.44230579e+05 2.50066798e+05 33 1.20283343e+06 9.35823604e+05 -2.61286154e+05 | 1.20283343e+06 9.35823604e+05 -2.61286154e+05 34 -1.78673556e+02 -1.37642038e+02 2.40201764e+02 | -1.78673556e+02 -1.37642038e+02 2.40201764e+02 35 -1.14672840e+04 -1.14090963e+03 6.35240310e+03 | -1.14672840e+04 -1.14090963e+03 6.35240310e+03 36 -7.67697603e+04 -8.39342692e+04 1.60641270e+04 | -7.67697603e+04 -8.39342692e+04 1.60641270e+04 37 7.05634079e+04 2.37997495e+05 -2.81158641e+05 | 7.05634079e+04 2.37997495e+05 -2.81158641e+05 38 3.17635667e+04 -1.79768609e+05 2.56960158e+05 | 3.17635667e+04 -1.79768609e+05 2.56960158e+05 39 -3.73328261e+03 8.98880693e+02 4.94619334e+03 | -3.73328261e+03 8.98880693e+02 4.94619334e+03 40 -3.34795367e+02 -5.70926446e+02 7.20686944e+01 | -3.34795367e+02 -5.70926446e+02 7.20686944e+01 41 9.89992243e+04 9.57082262e+03 1.01867606e+05 | 9.89992243e+04 9.57082262e+03 1.01867606e+05 42 7.62622829e+05 -1.50868502e+05 -4.15447980e+05 | 7.62622829e+05 -1.50868502e+05 -4.15447980e+05 43 -2.78251053e+05 2.85650901e+05 -2.81809011e+04 | -2.78251053e+05 2.85650901e+05 -2.81809011e+04 44 -3.78060226e+03 4.69483086e+04 3.82111093e+04 | -3.78060226e+03 4.69483086e+04 3.82111093e+04 45 7.01528210e+02 1.49138620e+03 -1.06961849e+03 | 7.01528210e+02 1.49138620e+03 -1.06961849e+03 46 -1.72004859e+03 4.94755092e+03 5.64195239e+03 | -1.72004859e+03 4.94755092e+03 5.64195239e+03 47 8.33412012e+02 3.55623897e+01 9.24913733e+02 | 8.33412012e+02 3.55623897e+01 9.24913733e+02 48 -2.81022640e+04 -2.22981427e+04 -2.05636601e+03 | -2.81022640e+04 -2.22981427e+04 -2.05636601e+03 49 -1.14788845e+06 1.34158004e+06 -4.42516310e+04 | -1.14788845e+06 1.34158004e+06 -4.42516310e+04 50 5.94455857e+02 -1.74095338e+04 2.54081714e+04 | 5.94455857e+02 -1.74095338e+04 2.54081714e+04 51 -6.74082243e+04 2.20180597e+04 5.60685072e+04 | -6.74082243e+04 2.20180597e+04 5.60685072e+04 52 1.23300834e+06 -1.33407314e+06 -5.21517240e+04 | 1.23300834e+06 -1.33407314e+06 -5.21517240e+04 53 4.71508248e+01 1.89206195e+01 2.12309178e+01 | 4.71508248e+01 1.89206195e+01 2.12309178e+01 54 1.55676218e+02 -1.42249155e+02 -1.55972644e+02 | 1.55676218e+02 -1.42249155e+02 -1.55972644e+02 55 7.14979593e+03 -2.30270299e+04 -2.46286282e+04 | 7.14979593e+03 -2.30270299e+04 -2.46286282e+04 56 -4.85885806e+05 -1.33430783e+05 4.53299175e+05 | -4.85885806e+05 -1.33430783e+05 4.53299175e+05 57 -6.48778185e+03 1.08261957e+04 -2.70768433e+03 | -6.48778185e+03 1.08261957e+04 -2.70768433e+03 58 -6.81318292e+05 -2.56961877e+05 7.01494789e+05 | -6.81318292e+05 -2.56961877e+05 7.01494789e+05 59 -1.33802947e+05 4.37508078e+04 -9.50486677e+04 | -1.33802947e+05 4.37508078e+04 -9.50486677e+04 60 7.20308477e+05 2.05756192e+05 -7.09638651e+05 | 7.20308477e+05 2.05756192e+05 -7.09638651e+05 61 1.04110353e+03 6.03610814e+02 3.60203429e+02 | 1.04110353e+03 6.03610814e+02 3.60203429e+02 62 3.43515300e+02 -8.20022306e+00 -1.99390057e+02 | 3.43515300e+02 -8.20022306e+00 -1.99390057e+02 63 -3.54700280e+01 8.40577723e+01 -1.75981841e+01 | -3.54700280e+01 8.40577723e+01 -1.75981841e+01 ------------------------------------------------------------------------------------------------------------------------ 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.