Model Extended KIM ID = === Verification check vc-periodicity-support start (2023-08-17 15:17:25) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 Supported species : Ce Cl H Na O Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = TTT (Configuration in file "config-Ce-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)) = 3041.7081478220666 2^p V(r_1,...,r_N) = 3041.708147822086 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 9.34299053e+01 -1.95851063e+02 -5.77265490e+01 | 9.34299053e+01 -1.95851063e+02 -5.77265490e+01 1 -1.48199547e+02 1.58384150e+02 2.81505191e+01 | -1.48199547e+02 1.58384150e+02 2.81505191e+01 2 -2.79818955e+01 -1.23905143e+02 -4.52494385e+01 | -2.79818955e+01 -1.23905143e+02 -4.52494385e+01 3 8.27515373e+01 1.61372057e+02 7.48254684e+01 | 8.27515373e+01 1.61372057e+02 7.48254684e+01 4 9.34299053e+01 -1.95851063e+02 -5.77265490e+01 | 9.34299053e+01 -1.95851063e+02 -5.77265490e+01 5 -1.48199547e+02 1.58384150e+02 2.81505191e+01 | -1.48199547e+02 1.58384150e+02 2.81505191e+01 6 -2.79818955e+01 -1.23905143e+02 -4.52494385e+01 | -2.79818955e+01 -1.23905143e+02 -4.52494385e+01 7 8.27515373e+01 1.61372057e+02 7.48254684e+01 | 8.27515373e+01 1.61372057e+02 7.48254684e+01 8 9.34299053e+01 -1.95851063e+02 -5.77265490e+01 | 9.34299053e+01 -1.95851063e+02 -5.77265490e+01 9 -1.48199547e+02 1.58384150e+02 2.81505191e+01 | -1.48199547e+02 1.58384150e+02 2.81505191e+01 10 -2.79818955e+01 -1.23905143e+02 -4.52494385e+01 | -2.79818955e+01 -1.23905143e+02 -4.52494385e+01 11 8.27515373e+01 1.61372057e+02 7.48254684e+01 | 8.27515373e+01 1.61372057e+02 7.48254684e+01 12 9.34299053e+01 -1.95851063e+02 -5.77265490e+01 | 9.34299053e+01 -1.95851063e+02 -5.77265490e+01 13 -1.48199547e+02 1.58384150e+02 2.81505191e+01 | -1.48199547e+02 1.58384150e+02 2.81505191e+01 14 -2.79818955e+01 -1.23905143e+02 -4.52494385e+01 | -2.79818955e+01 -1.23905143e+02 -4.52494385e+01 15 8.27515373e+01 1.61372057e+02 7.48254684e+01 | 8.27515373e+01 1.61372057e+02 7.48254684e+01 16 9.34299053e+01 -1.95851063e+02 -5.77265490e+01 | 9.34299053e+01 -1.95851063e+02 -5.77265490e+01 17 -1.48199547e+02 1.58384150e+02 2.81505191e+01 | -1.48199547e+02 1.58384150e+02 2.81505191e+01 18 -2.79818955e+01 -1.23905143e+02 -4.52494385e+01 | -2.79818955e+01 -1.23905143e+02 -4.52494385e+01 19 8.27515373e+01 1.61372057e+02 7.48254684e+01 | 8.27515373e+01 1.61372057e+02 7.48254684e+01 20 9.34299053e+01 -1.95851063e+02 -5.77265490e+01 | 9.34299053e+01 -1.95851063e+02 -5.77265490e+01 21 -1.48199547e+02 1.58384150e+02 2.81505191e+01 | -1.48199547e+02 1.58384150e+02 2.81505191e+01 22 -2.79818955e+01 -1.23905143e+02 -4.52494385e+01 | -2.79818955e+01 -1.23905143e+02 -4.52494385e+01 23 8.27515373e+01 1.61372057e+02 7.48254684e+01 | 8.27515373e+01 1.61372057e+02 7.48254684e+01 24 9.34299053e+01 -1.95851063e+02 -5.77265490e+01 | 9.34299053e+01 -1.95851063e+02 -5.77265490e+01 25 -1.48199547e+02 1.58384150e+02 2.81505191e+01 | -1.48199547e+02 1.58384150e+02 2.81505191e+01 26 -2.79818955e+01 -1.23905143e+02 -4.52494385e+01 | -2.79818955e+01 -1.23905143e+02 -4.52494385e+01 27 8.27515373e+01 1.61372057e+02 7.48254684e+01 | 8.27515373e+01 1.61372057e+02 7.48254684e+01 28 9.34299053e+01 -1.95851063e+02 -5.77265490e+01 | 9.34299053e+01 -1.95851063e+02 -5.77265490e+01 29 -1.48199547e+02 1.58384150e+02 2.81505191e+01 | -1.48199547e+02 1.58384150e+02 2.81505191e+01 30 -2.79818955e+01 -1.23905143e+02 -4.52494385e+01 | -2.79818955e+01 -1.23905143e+02 -4.52494385e+01 31 8.27515373e+01 1.61372057e+02 7.48254684e+01 | 8.27515373e+01 1.61372057e+02 7.48254684e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = TTF (Configuration in file "config-Ce-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)) = 1228.4593269827599 2^p V(r_1,...,r_N) = 1228.4593269827578 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 1.41184234e+02 1.87452270e+02 -1.94787388e+02 | 1.41184234e+02 1.87452270e+02 -1.94787388e+02 1 -1.78717406e+02 -9.66910337e+01 -1.92434318e+02 | -1.78717406e+02 -9.66910337e+01 -1.92434318e+02 2 -9.88274085e+01 -6.54157316e+01 1.50481780e+02 | -9.88274085e+01 -6.54157316e+01 1.50481780e+02 3 1.36360580e+02 -2.53455044e+01 2.36739927e+02 | 1.36360580e+02 -2.53455044e+01 2.36739927e+02 4 1.41184234e+02 1.87452270e+02 -1.94787388e+02 | 1.41184234e+02 1.87452270e+02 -1.94787388e+02 5 -1.78717406e+02 -9.66910337e+01 -1.92434318e+02 | -1.78717406e+02 -9.66910337e+01 -1.92434318e+02 6 -9.88274085e+01 -6.54157316e+01 1.50481780e+02 | -9.88274085e+01 -6.54157316e+01 1.50481780e+02 7 1.36360580e+02 -2.53455044e+01 2.36739927e+02 | 1.36360580e+02 -2.53455044e+01 2.36739927e+02 8 1.41184234e+02 1.87452270e+02 -1.94787388e+02 | 1.41184234e+02 1.87452270e+02 -1.94787388e+02 9 -1.78717406e+02 -9.66910337e+01 -1.92434318e+02 | -1.78717406e+02 -9.66910337e+01 -1.92434318e+02 10 -9.88274085e+01 -6.54157316e+01 1.50481780e+02 | -9.88274085e+01 -6.54157316e+01 1.50481780e+02 11 1.36360580e+02 -2.53455044e+01 2.36739927e+02 | 1.36360580e+02 -2.53455044e+01 2.36739927e+02 12 1.41184234e+02 1.87452270e+02 -1.94787388e+02 | 1.41184234e+02 1.87452270e+02 -1.94787388e+02 13 -1.78717406e+02 -9.66910337e+01 -1.92434318e+02 | -1.78717406e+02 -9.66910337e+01 -1.92434318e+02 14 -9.88274085e+01 -6.54157316e+01 1.50481780e+02 | -9.88274085e+01 -6.54157316e+01 1.50481780e+02 15 1.36360580e+02 -2.53455044e+01 2.36739927e+02 | 1.36360580e+02 -2.53455044e+01 2.36739927e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = TFT (Configuration in file "config-Ce-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)) = 1182.8085158994488 2^p V(r_1,...,r_N) = 1182.8085158994488 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 8.49745183e+01 -1.85475128e+02 -8.83015641e+01 | 8.49745183e+01 -1.85475128e+02 -8.83015641e+01 1 -1.21039102e+02 1.76013502e+02 -2.25186150e+01 | -1.21039102e+02 1.76013502e+02 -2.25186150e+01 2 -1.17710753e+02 -2.02643110e+02 5.05528577e+01 | -1.17710753e+02 -2.02643110e+02 5.05528577e+01 3 1.53775337e+02 2.12104735e+02 6.02673213e+01 | 1.53775337e+02 2.12104735e+02 6.02673213e+01 4 8.49745183e+01 -1.85475128e+02 -8.83015641e+01 | 8.49745183e+01 -1.85475128e+02 -8.83015641e+01 5 -1.21039102e+02 1.76013502e+02 -2.25186150e+01 | -1.21039102e+02 1.76013502e+02 -2.25186150e+01 6 -1.17710753e+02 -2.02643110e+02 5.05528577e+01 | -1.17710753e+02 -2.02643110e+02 5.05528577e+01 7 1.53775337e+02 2.12104735e+02 6.02673213e+01 | 1.53775337e+02 2.12104735e+02 6.02673213e+01 8 8.49745183e+01 -1.85475128e+02 -8.83015641e+01 | 8.49745183e+01 -1.85475128e+02 -8.83015641e+01 9 -1.21039102e+02 1.76013502e+02 -2.25186150e+01 | -1.21039102e+02 1.76013502e+02 -2.25186150e+01 10 -1.17710753e+02 -2.02643110e+02 5.05528577e+01 | -1.17710753e+02 -2.02643110e+02 5.05528577e+01 11 1.53775337e+02 2.12104735e+02 6.02673213e+01 | 1.53775337e+02 2.12104735e+02 6.02673213e+01 12 8.49745183e+01 -1.85475128e+02 -8.83015641e+01 | 8.49745183e+01 -1.85475128e+02 -8.83015641e+01 13 -1.21039102e+02 1.76013502e+02 -2.25186150e+01 | -1.21039102e+02 1.76013502e+02 -2.25186150e+01 14 -1.17710753e+02 -2.02643110e+02 5.05528577e+01 | -1.17710753e+02 -2.02643110e+02 5.05528577e+01 15 1.53775337e+02 2.12104735e+02 6.02673213e+01 | 1.53775337e+02 2.12104735e+02 6.02673213e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = TFF (Configuration in file "config-Ce-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)) = 425.5188084220071 2^p V(r_1,...,r_N) = 425.5188084220072 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 8.37645583e+01 -1.86460584e+02 -1.43245271e+02 | 8.37645583e+01 -1.86460584e+02 -1.43245271e+02 1 -9.92131990e+01 1.63265696e+02 -1.34599050e+02 | -9.92131990e+01 1.63265696e+02 -1.34599050e+02 2 -8.31966010e+01 -1.47868708e+02 1.41659851e+02 | -8.31966010e+01 -1.47868708e+02 1.41659851e+02 3 9.86452418e+01 1.71063596e+02 1.36184471e+02 | 9.86452418e+01 1.71063596e+02 1.36184471e+02 4 8.37645583e+01 -1.86460584e+02 -1.43245271e+02 | 8.37645583e+01 -1.86460584e+02 -1.43245271e+02 5 -9.92131990e+01 1.63265696e+02 -1.34599050e+02 | -9.92131990e+01 1.63265696e+02 -1.34599050e+02 6 -8.31966010e+01 -1.47868708e+02 1.41659851e+02 | -8.31966010e+01 -1.47868708e+02 1.41659851e+02 7 9.86452418e+01 1.71063596e+02 1.36184471e+02 | 9.86452418e+01 1.71063596e+02 1.36184471e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = FTT (Configuration in file "config-Ce-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)) = 1173.8546401117865 2^p V(r_1,...,r_N) = 1173.8546401117856 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 -1.50635740e+02 3.84187880e+00 -3.89090967e+01 | -1.50635740e+02 3.84187880e+00 -3.89090967e+01 1 1.48837523e+02 -1.21837308e+02 7.98031927e+01 | 1.48837523e+02 -1.21837308e+02 7.98031927e+01 2 1.76475063e+02 1.39672678e+02 -1.19006952e+02 | 1.76475063e+02 1.39672678e+02 -1.19006952e+02 3 -1.74676846e+02 -2.16772492e+01 7.81128559e+01 | -1.74676846e+02 -2.16772492e+01 7.81128559e+01 4 -1.50635740e+02 3.84187880e+00 -3.89090967e+01 | -1.50635740e+02 3.84187880e+00 -3.89090967e+01 5 1.48837523e+02 -1.21837308e+02 7.98031927e+01 | 1.48837523e+02 -1.21837308e+02 7.98031927e+01 6 1.76475063e+02 1.39672678e+02 -1.19006952e+02 | 1.76475063e+02 1.39672678e+02 -1.19006952e+02 7 -1.74676846e+02 -2.16772492e+01 7.81128559e+01 | -1.74676846e+02 -2.16772492e+01 7.81128559e+01 8 -1.50635740e+02 3.84187880e+00 -3.89090967e+01 | -1.50635740e+02 3.84187880e+00 -3.89090967e+01 9 1.48837523e+02 -1.21837308e+02 7.98031927e+01 | 1.48837523e+02 -1.21837308e+02 7.98031927e+01 10 1.76475063e+02 1.39672678e+02 -1.19006952e+02 | 1.76475063e+02 1.39672678e+02 -1.19006952e+02 11 -1.74676846e+02 -2.16772492e+01 7.81128559e+01 | -1.74676846e+02 -2.16772492e+01 7.81128559e+01 12 -1.50635740e+02 3.84187880e+00 -3.89090967e+01 | -1.50635740e+02 3.84187880e+00 -3.89090967e+01 13 1.48837523e+02 -1.21837308e+02 7.98031927e+01 | 1.48837523e+02 -1.21837308e+02 7.98031927e+01 14 1.76475063e+02 1.39672678e+02 -1.19006952e+02 | 1.76475063e+02 1.39672678e+02 -1.19006952e+02 15 -1.74676846e+02 -2.16772492e+01 7.81128559e+01 | -1.74676846e+02 -2.16772492e+01 7.81128559e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = FTF (Configuration in file "config-Ce-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)) = 496.9991400824661 2^p V(r_1,...,r_N) = 496.99914008246617 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 -2.20285491e+02 -1.79745460e+01 -1.87603002e+02 | -2.20285491e+02 -1.79745460e+01 -1.87603002e+02 1 1.52587645e+02 4.55899004e+01 -1.60851980e+02 | 1.52587645e+02 4.55899004e+01 -1.60851980e+02 2 2.20669172e+02 1.42908144e+01 1.96691487e+02 | 2.20669172e+02 1.42908144e+01 1.96691487e+02 3 -1.52971326e+02 -4.19061688e+01 1.51763495e+02 | -1.52971326e+02 -4.19061688e+01 1.51763495e+02 4 -2.20285491e+02 -1.79745460e+01 -1.87603002e+02 | -2.20285491e+02 -1.79745460e+01 -1.87603002e+02 5 1.52587645e+02 4.55899004e+01 -1.60851980e+02 | 1.52587645e+02 4.55899004e+01 -1.60851980e+02 6 2.20669172e+02 1.42908144e+01 1.96691487e+02 | 2.20669172e+02 1.42908144e+01 1.96691487e+02 7 -1.52971326e+02 -4.19061688e+01 1.51763495e+02 | -1.52971326e+02 -4.19061688e+01 1.51763495e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = FFT (Configuration in file "config-Ce-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)) = 664.7101910892468 2^p V(r_1,...,r_N) = 664.7101910892467 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 -2.15244543e+02 -1.90797363e+02 1.05985681e+02 | -2.15244543e+02 -1.90797363e+02 1.05985681e+02 1 2.13901006e+02 1.85271604e+02 -1.02026617e+02 | 2.13901006e+02 1.85271604e+02 -1.02026617e+02 2 2.89465810e+02 -2.19981761e+02 -4.19487969e+01 | 2.89465810e+02 -2.19981761e+02 -4.19487969e+01 3 -2.88122273e+02 2.25507521e+02 3.79897329e+01 | -2.88122273e+02 2.25507521e+02 3.79897329e+01 4 -2.15244543e+02 -1.90797363e+02 1.05985681e+02 | -2.15244543e+02 -1.90797363e+02 1.05985681e+02 5 2.13901006e+02 1.85271604e+02 -1.02026617e+02 | 2.13901006e+02 1.85271604e+02 -1.02026617e+02 6 2.89465810e+02 -2.19981761e+02 -4.19487969e+01 | 2.89465810e+02 -2.19981761e+02 -4.19487969e+01 7 -2.88122273e+02 2.25507521e+02 3.79897329e+01 | -2.88122273e+02 2.25507521e+02 3.79897329e+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)) = 472.3185883790805 2^p V(r_1,...,r_N) = 472.31858837907333 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 -2.02691777e+00 -4.62933636e+00 -6.59209187e+00 | -2.02691777e+00 -4.62933636e+00 -6.59209187e+00 1 1.39304706e+00 2.06927879e+00 -5.97021689e+00 | 1.39304706e+00 2.06927879e+00 -5.97021689e+00 2 1.47952999e+00 -2.11055986e+00 5.61827075e+00 | 1.47952999e+00 -2.11055986e+00 5.61827075e+00 3 -8.45659285e-01 4.67061744e+00 6.94403802e+00 | -8.45659285e-01 4.67061744e+00 6.94403802e+00 4 -2.02691777e+00 -4.62933636e+00 -6.59209187e+00 | -2.02691777e+00 -4.62933636e+00 -6.59209187e+00 5 1.39304706e+00 2.06927879e+00 -5.97021689e+00 | 1.39304706e+00 2.06927879e+00 -5.97021689e+00 6 1.47952999e+00 -2.11055986e+00 5.61827075e+00 | 1.47952999e+00 -2.11055986e+00 5.61827075e+00 7 -8.45659285e-01 4.67061744e+00 6.94403802e+00 | -8.45659285e-01 4.67061744e+00 6.94403802e+00 8 -2.02691777e+00 -4.62933636e+00 -6.59209187e+00 | -2.02691777e+00 -4.62933636e+00 -6.59209187e+00 9 1.39304706e+00 2.06927879e+00 -5.97021689e+00 | 1.39304706e+00 2.06927879e+00 -5.97021689e+00 10 1.47952999e+00 -2.11055986e+00 5.61827075e+00 | 1.47952999e+00 -2.11055986e+00 5.61827075e+00 11 -8.45659285e-01 4.67061744e+00 6.94403802e+00 | -8.45659285e-01 4.67061744e+00 6.94403802e+00 12 -2.02691777e+00 -4.62933636e+00 -6.59209187e+00 | -2.02691777e+00 -4.62933636e+00 -6.59209187e+00 13 1.39304706e+00 2.06927879e+00 -5.97021689e+00 | 1.39304706e+00 2.06927879e+00 -5.97021689e+00 14 1.47952999e+00 -2.11055986e+00 5.61827075e+00 | 1.47952999e+00 -2.11055986e+00 5.61827075e+00 15 -8.45659285e-01 4.67061744e+00 6.94403802e+00 | -8.45659285e-01 4.67061744e+00 6.94403802e+00 16 -2.02691777e+00 -4.62933636e+00 -6.59209187e+00 | -2.02691777e+00 -4.62933636e+00 -6.59209187e+00 17 1.39304706e+00 2.06927879e+00 -5.97021689e+00 | 1.39304706e+00 2.06927879e+00 -5.97021689e+00 18 1.47952999e+00 -2.11055986e+00 5.61827075e+00 | 1.47952999e+00 -2.11055986e+00 5.61827075e+00 19 -8.45659285e-01 4.67061744e+00 6.94403802e+00 | -8.45659285e-01 4.67061744e+00 6.94403802e+00 20 -2.02691777e+00 -4.62933636e+00 -6.59209187e+00 | -2.02691777e+00 -4.62933636e+00 -6.59209187e+00 21 1.39304706e+00 2.06927879e+00 -5.97021689e+00 | 1.39304706e+00 2.06927879e+00 -5.97021689e+00 22 1.47952999e+00 -2.11055986e+00 5.61827075e+00 | 1.47952999e+00 -2.11055986e+00 5.61827075e+00 23 -8.45659285e-01 4.67061744e+00 6.94403802e+00 | -8.45659285e-01 4.67061744e+00 6.94403802e+00 24 -2.02691777e+00 -4.62933636e+00 -6.59209187e+00 | -2.02691777e+00 -4.62933636e+00 -6.59209187e+00 25 1.39304706e+00 2.06927879e+00 -5.97021689e+00 | 1.39304706e+00 2.06927879e+00 -5.97021689e+00 26 1.47952999e+00 -2.11055986e+00 5.61827075e+00 | 1.47952999e+00 -2.11055986e+00 5.61827075e+00 27 -8.45659285e-01 4.67061744e+00 6.94403802e+00 | -8.45659285e-01 4.67061744e+00 6.94403802e+00 28 -2.02691777e+00 -4.62933636e+00 -6.59209187e+00 | -2.02691777e+00 -4.62933636e+00 -6.59209187e+00 29 1.39304706e+00 2.06927879e+00 -5.97021689e+00 | 1.39304706e+00 2.06927879e+00 -5.97021689e+00 30 1.47952999e+00 -2.11055986e+00 5.61827075e+00 | 1.47952999e+00 -2.11055986e+00 5.61827075e+00 31 -8.45659285e-01 4.67061744e+00 6.94403802e+00 | -8.45659285e-01 4.67061744e+00 6.94403802e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 173.0135441882945 2^p V(r_1,...,r_N) = 173.01354418829374 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 -3.53581206e+00 -4.68467610e+00 -1.49461777e+01 | -3.53581206e+00 -4.68467610e+00 -1.49461777e+01 1 2.50256241e+00 4.06763952e+00 -1.26140569e+01 | 2.50256241e+00 4.06763952e+00 -1.26140569e+01 2 7.28520662e+00 -6.80764486e+00 1.46134781e+01 | 7.28520662e+00 -6.80764486e+00 1.46134781e+01 3 -6.25195697e+00 7.42468144e+00 1.29467565e+01 | -6.25195697e+00 7.42468144e+00 1.29467565e+01 4 -3.53581206e+00 -4.68467610e+00 -1.49461777e+01 | -3.53581206e+00 -4.68467610e+00 -1.49461777e+01 5 2.50256241e+00 4.06763952e+00 -1.26140569e+01 | 2.50256241e+00 4.06763952e+00 -1.26140569e+01 6 7.28520662e+00 -6.80764486e+00 1.46134781e+01 | 7.28520662e+00 -6.80764486e+00 1.46134781e+01 7 -6.25195697e+00 7.42468144e+00 1.29467565e+01 | -6.25195697e+00 7.42468144e+00 1.29467565e+01 8 -3.53581206e+00 -4.68467610e+00 -1.49461777e+01 | -3.53581206e+00 -4.68467610e+00 -1.49461777e+01 9 2.50256241e+00 4.06763952e+00 -1.26140569e+01 | 2.50256241e+00 4.06763952e+00 -1.26140569e+01 10 7.28520662e+00 -6.80764486e+00 1.46134781e+01 | 7.28520662e+00 -6.80764486e+00 1.46134781e+01 11 -6.25195697e+00 7.42468144e+00 1.29467565e+01 | -6.25195697e+00 7.42468144e+00 1.29467565e+01 12 -3.53581206e+00 -4.68467610e+00 -1.49461777e+01 | -3.53581206e+00 -4.68467610e+00 -1.49461777e+01 13 2.50256241e+00 4.06763952e+00 -1.26140569e+01 | 2.50256241e+00 4.06763952e+00 -1.26140569e+01 14 7.28520662e+00 -6.80764486e+00 1.46134781e+01 | 7.28520662e+00 -6.80764486e+00 1.46134781e+01 15 -6.25195697e+00 7.42468144e+00 1.29467565e+01 | -6.25195697e+00 7.42468144e+00 1.29467565e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 172.6776080761881 2^p V(r_1,...,r_N) = 172.67760807618765 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 -2.66343585e+00 -1.37169168e+01 -3.28692447e+00 | -2.66343585e+00 -1.37169168e+01 -3.28692447e+00 1 1.35029704e-01 1.29249064e+01 -1.01869782e+00 | 1.35029704e-01 1.29249064e+01 -1.01869782e+00 2 6.28406699e+00 -1.50207286e+01 2.40925189e+00 | 6.28406699e+00 -1.50207286e+01 2.40925189e+00 3 -3.75566084e+00 1.58127389e+01 1.89637040e+00 | -3.75566084e+00 1.58127389e+01 1.89637040e+00 4 -2.66343585e+00 -1.37169168e+01 -3.28692447e+00 | -2.66343585e+00 -1.37169168e+01 -3.28692447e+00 5 1.35029704e-01 1.29249064e+01 -1.01869782e+00 | 1.35029704e-01 1.29249064e+01 -1.01869782e+00 6 6.28406699e+00 -1.50207286e+01 2.40925189e+00 | 6.28406699e+00 -1.50207286e+01 2.40925189e+00 7 -3.75566084e+00 1.58127389e+01 1.89637040e+00 | -3.75566084e+00 1.58127389e+01 1.89637040e+00 8 -2.66343585e+00 -1.37169168e+01 -3.28692447e+00 | -2.66343585e+00 -1.37169168e+01 -3.28692447e+00 9 1.35029704e-01 1.29249064e+01 -1.01869782e+00 | 1.35029704e-01 1.29249064e+01 -1.01869782e+00 10 6.28406699e+00 -1.50207286e+01 2.40925189e+00 | 6.28406699e+00 -1.50207286e+01 2.40925189e+00 11 -3.75566084e+00 1.58127389e+01 1.89637040e+00 | -3.75566084e+00 1.58127389e+01 1.89637040e+00 12 -2.66343585e+00 -1.37169168e+01 -3.28692447e+00 | -2.66343585e+00 -1.37169168e+01 -3.28692447e+00 13 1.35029704e-01 1.29249064e+01 -1.01869782e+00 | 1.35029704e-01 1.29249064e+01 -1.01869782e+00 14 6.28406699e+00 -1.50207286e+01 2.40925189e+00 | 6.28406699e+00 -1.50207286e+01 2.40925189e+00 15 -3.75566084e+00 1.58127389e+01 1.89637040e+00 | -3.75566084e+00 1.58127389e+01 1.89637040e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 64.25087573931442 2^p V(r_1,...,r_N) = 64.25087573931444 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 -7.42928529e-01 -1.25128756e+01 -1.05906253e+01 | -7.42928529e-01 -1.25128756e+01 -1.05906253e+01 1 4.79995256e-01 1.02064307e+01 -1.20604732e+01 | 4.79995256e-01 1.02064307e+01 -1.20604732e+01 2 3.38103216e+00 -1.18012900e+01 1.18625436e+01 | 3.38103216e+00 -1.18012900e+01 1.18625436e+01 3 -3.11809889e+00 1.41077349e+01 1.07885549e+01 | -3.11809889e+00 1.41077349e+01 1.07885549e+01 4 -7.42928529e-01 -1.25128756e+01 -1.05906253e+01 | -7.42928529e-01 -1.25128756e+01 -1.05906253e+01 5 4.79995256e-01 1.02064307e+01 -1.20604732e+01 | 4.79995256e-01 1.02064307e+01 -1.20604732e+01 6 3.38103216e+00 -1.18012900e+01 1.18625436e+01 | 3.38103216e+00 -1.18012900e+01 1.18625436e+01 7 -3.11809889e+00 1.41077349e+01 1.07885549e+01 | -3.11809889e+00 1.41077349e+01 1.07885549e+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)) = 152.70056080104064 2^p V(r_1,...,r_N) = 152.7005608010401 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 -1.17246115e+01 -6.56922662e+00 -6.71796447e+00 | -1.17246115e+01 -6.56922662e+00 -6.71796447e+00 1 1.08214984e+01 3.38989753e+00 -3.42803226e+00 | 1.08214984e+01 3.38989753e+00 -3.42803226e+00 2 1.20374290e+01 -3.62876456e+00 3.66334606e+00 | 1.20374290e+01 -3.62876456e+00 3.66334606e+00 3 -1.11343158e+01 6.80809364e+00 6.48265067e+00 | -1.11343158e+01 6.80809364e+00 6.48265067e+00 4 -1.17246115e+01 -6.56922662e+00 -6.71796447e+00 | -1.17246115e+01 -6.56922662e+00 -6.71796447e+00 5 1.08214984e+01 3.38989753e+00 -3.42803226e+00 | 1.08214984e+01 3.38989753e+00 -3.42803226e+00 6 1.20374290e+01 -3.62876456e+00 3.66334606e+00 | 1.20374290e+01 -3.62876456e+00 3.66334606e+00 7 -1.11343158e+01 6.80809364e+00 6.48265067e+00 | -1.11343158e+01 6.80809364e+00 6.48265067e+00 8 -1.17246115e+01 -6.56922662e+00 -6.71796447e+00 | -1.17246115e+01 -6.56922662e+00 -6.71796447e+00 9 1.08214984e+01 3.38989753e+00 -3.42803226e+00 | 1.08214984e+01 3.38989753e+00 -3.42803226e+00 10 1.20374290e+01 -3.62876456e+00 3.66334606e+00 | 1.20374290e+01 -3.62876456e+00 3.66334606e+00 11 -1.11343158e+01 6.80809364e+00 6.48265067e+00 | -1.11343158e+01 6.80809364e+00 6.48265067e+00 12 -1.17246115e+01 -6.56922662e+00 -6.71796447e+00 | -1.17246115e+01 -6.56922662e+00 -6.71796447e+00 13 1.08214984e+01 3.38989753e+00 -3.42803226e+00 | 1.08214984e+01 3.38989753e+00 -3.42803226e+00 14 1.20374290e+01 -3.62876456e+00 3.66334606e+00 | 1.20374290e+01 -3.62876456e+00 3.66334606e+00 15 -1.11343158e+01 6.80809364e+00 6.48265067e+00 | -1.11343158e+01 6.80809364e+00 6.48265067e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 63.947500828145465 2^p V(r_1,...,r_N) = 63.947500828145465 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 -1.07029037e+01 -2.95707202e+00 -1.15011610e+01 | -1.07029037e+01 -2.95707202e+00 -1.15011610e+01 1 1.32210833e+01 4.02333120e+00 -1.17805634e+01 | 1.32210833e+01 4.02333120e+00 -1.17805634e+01 2 1.00041512e+01 -4.19325529e+00 1.32611222e+01 | 1.00041512e+01 -4.19325529e+00 1.32611222e+01 3 -1.25223308e+01 3.12699610e+00 1.00206023e+01 | -1.25223308e+01 3.12699610e+00 1.00206023e+01 4 -1.07029037e+01 -2.95707202e+00 -1.15011610e+01 | -1.07029037e+01 -2.95707202e+00 -1.15011610e+01 5 1.32210833e+01 4.02333120e+00 -1.17805634e+01 | 1.32210833e+01 4.02333120e+00 -1.17805634e+01 6 1.00041512e+01 -4.19325529e+00 1.32611222e+01 | 1.00041512e+01 -4.19325529e+00 1.32611222e+01 7 -1.25223308e+01 3.12699610e+00 1.00206023e+01 | -1.25223308e+01 3.12699610e+00 1.00206023e+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)) = 56.16457367692964 2^p V(r_1,...,r_N) = 56.164573676929635 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 -8.76564892e+00 -1.22461123e+01 2.39180516e+00 | -8.76564892e+00 -1.22461123e+01 2.39180516e+00 1 1.00778979e+01 1.11949145e+01 2.40154629e+00 | 1.00778979e+01 1.11949145e+01 2.40154629e+00 2 1.06122030e+01 -8.54883092e+00 -6.29769429e-01 | 1.06122030e+01 -8.54883092e+00 -6.29769429e-01 3 -1.19244519e+01 9.60002878e+00 -4.16358203e+00 | -1.19244519e+01 9.60002878e+00 -4.16358203e+00 4 -8.76564892e+00 -1.22461123e+01 2.39180516e+00 | -8.76564892e+00 -1.22461123e+01 2.39180516e+00 5 1.00778979e+01 1.11949145e+01 2.40154629e+00 | 1.00778979e+01 1.11949145e+01 2.40154629e+00 6 1.06122030e+01 -8.54883092e+00 -6.29769429e-01 | 1.06122030e+01 -8.54883092e+00 -6.29769429e-01 7 -1.19244519e+01 9.60002878e+00 -4.16358203e+00 | -1.19244519e+01 9.60002878e+00 -4.16358203e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.9441551636706635 2^p V(r_1,...,r_N) = -3.9441551636708643 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 9.06513499e-02 -1.03140258e-01 -2.59689023e-02 | 9.06513499e-02 -1.03140258e-01 -2.59689023e-02 1 -2.50276748e-02 2.09422390e-01 -1.95258368e-01 | -2.50276748e-02 2.09422390e-01 -1.95258368e-01 2 2.45754031e+00 -2.68182184e+00 -8.42400653e-01 | 2.45754031e+00 -2.68182184e+00 -8.42400653e-01 3 -2.52316399e+00 2.57553971e+00 1.06362792e+00 | -2.52316399e+00 2.57553971e+00 1.06362792e+00 4 9.06513499e-02 -1.03140258e-01 -2.59689023e-02 | 9.06513499e-02 -1.03140258e-01 -2.59689023e-02 5 -2.50276748e-02 2.09422390e-01 -1.95258368e-01 | -2.50276748e-02 2.09422390e-01 -1.95258368e-01 6 2.45754031e+00 -2.68182184e+00 -8.42400653e-01 | 2.45754031e+00 -2.68182184e+00 -8.42400653e-01 7 -2.52316399e+00 2.57553971e+00 1.06362792e+00 | -2.52316399e+00 2.57553971e+00 1.06362792e+00 8 9.06513499e-02 -1.03140258e-01 -2.59689023e-02 | 9.06513499e-02 -1.03140258e-01 -2.59689023e-02 9 -2.50276748e-02 2.09422390e-01 -1.95258368e-01 | -2.50276748e-02 2.09422390e-01 -1.95258368e-01 10 2.45754031e+00 -2.68182184e+00 -8.42400653e-01 | 2.45754031e+00 -2.68182184e+00 -8.42400653e-01 11 -2.52316399e+00 2.57553971e+00 1.06362792e+00 | -2.52316399e+00 2.57553971e+00 1.06362792e+00 12 9.06513499e-02 -1.03140258e-01 -2.59689023e-02 | 9.06513499e-02 -1.03140258e-01 -2.59689023e-02 13 -2.50276748e-02 2.09422390e-01 -1.95258368e-01 | -2.50276748e-02 2.09422390e-01 -1.95258368e-01 14 2.45754031e+00 -2.68182184e+00 -8.42400653e-01 | 2.45754031e+00 -2.68182184e+00 -8.42400653e-01 15 -2.52316399e+00 2.57553971e+00 1.06362792e+00 | -2.52316399e+00 2.57553971e+00 1.06362792e+00 16 9.06513499e-02 -1.03140258e-01 -2.59689023e-02 | 9.06513499e-02 -1.03140258e-01 -2.59689023e-02 17 -2.50276748e-02 2.09422390e-01 -1.95258368e-01 | -2.50276748e-02 2.09422390e-01 -1.95258368e-01 18 2.45754031e+00 -2.68182184e+00 -8.42400653e-01 | 2.45754031e+00 -2.68182184e+00 -8.42400653e-01 19 -2.52316399e+00 2.57553971e+00 1.06362792e+00 | -2.52316399e+00 2.57553971e+00 1.06362792e+00 20 9.06513499e-02 -1.03140258e-01 -2.59689023e-02 | 9.06513499e-02 -1.03140258e-01 -2.59689023e-02 21 -2.50276748e-02 2.09422390e-01 -1.95258368e-01 | -2.50276748e-02 2.09422390e-01 -1.95258368e-01 22 2.45754031e+00 -2.68182184e+00 -8.42400653e-01 | 2.45754031e+00 -2.68182184e+00 -8.42400653e-01 23 -2.52316399e+00 2.57553971e+00 1.06362792e+00 | -2.52316399e+00 2.57553971e+00 1.06362792e+00 24 9.06513499e-02 -1.03140258e-01 -2.59689023e-02 | 9.06513499e-02 -1.03140258e-01 -2.59689023e-02 25 -2.50276748e-02 2.09422390e-01 -1.95258368e-01 | -2.50276748e-02 2.09422390e-01 -1.95258368e-01 26 2.45754031e+00 -2.68182184e+00 -8.42400653e-01 | 2.45754031e+00 -2.68182184e+00 -8.42400653e-01 27 -2.52316399e+00 2.57553971e+00 1.06362792e+00 | -2.52316399e+00 2.57553971e+00 1.06362792e+00 28 9.06513499e-02 -1.03140258e-01 -2.59689023e-02 | 9.06513499e-02 -1.03140258e-01 -2.59689023e-02 29 -2.50276748e-02 2.09422390e-01 -1.95258368e-01 | -2.50276748e-02 2.09422390e-01 -1.95258368e-01 30 2.45754031e+00 -2.68182184e+00 -8.42400653e-01 | 2.45754031e+00 -2.68182184e+00 -8.42400653e-01 31 -2.52316399e+00 2.57553971e+00 1.06362792e+00 | -2.52316399e+00 2.57553971e+00 1.06362792e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.12416890343928674 2^p V(r_1,...,r_N) = 0.12416890343928665 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 9.91649370e-02 -3.42198515e-02 -1.16566172e-01 | 9.91649370e-02 -3.42198515e-02 -1.16566172e-01 1 -8.04371953e-02 9.49992734e-02 -1.25197883e-01 | -8.04371953e-02 9.49992734e-02 -1.25197883e-01 2 -9.11517068e-02 -4.20572020e-02 1.46382064e-01 | -9.11517068e-02 -4.20572020e-02 1.46382064e-01 3 7.24239651e-02 -1.87222199e-02 9.53819918e-02 | 7.24239651e-02 -1.87222199e-02 9.53819918e-02 4 9.91649370e-02 -3.42198515e-02 -1.16566172e-01 | 9.91649370e-02 -3.42198515e-02 -1.16566172e-01 5 -8.04371953e-02 9.49992734e-02 -1.25197883e-01 | -8.04371953e-02 9.49992734e-02 -1.25197883e-01 6 -9.11517068e-02 -4.20572020e-02 1.46382064e-01 | -9.11517068e-02 -4.20572020e-02 1.46382064e-01 7 7.24239651e-02 -1.87222199e-02 9.53819918e-02 | 7.24239651e-02 -1.87222199e-02 9.53819918e-02 8 9.91649370e-02 -3.42198515e-02 -1.16566172e-01 | 9.91649370e-02 -3.42198515e-02 -1.16566172e-01 9 -8.04371953e-02 9.49992734e-02 -1.25197883e-01 | -8.04371953e-02 9.49992734e-02 -1.25197883e-01 10 -9.11517068e-02 -4.20572020e-02 1.46382064e-01 | -9.11517068e-02 -4.20572020e-02 1.46382064e-01 11 7.24239651e-02 -1.87222199e-02 9.53819918e-02 | 7.24239651e-02 -1.87222199e-02 9.53819918e-02 12 9.91649370e-02 -3.42198515e-02 -1.16566172e-01 | 9.91649370e-02 -3.42198515e-02 -1.16566172e-01 13 -8.04371953e-02 9.49992734e-02 -1.25197883e-01 | -8.04371953e-02 9.49992734e-02 -1.25197883e-01 14 -9.11517068e-02 -4.20572020e-02 1.46382064e-01 | -9.11517068e-02 -4.20572020e-02 1.46382064e-01 15 7.24239651e-02 -1.87222199e-02 9.53819918e-02 | 7.24239651e-02 -1.87222199e-02 9.53819918e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.24946558479321937 2^p V(r_1,...,r_N) = 0.24946558479321923 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 -3.42148802e-02 -1.25903495e-01 3.97794614e-02 | -3.42148802e-02 -1.25903495e-01 3.97794614e-02 1 -2.88333646e-02 1.28224121e-01 -8.47594219e-02 | -2.88333646e-02 1.28224121e-01 -8.47594219e-02 2 9.99601964e-03 -1.26972501e-01 -4.49328743e-02 | 9.99601964e-03 -1.26972501e-01 -4.49328743e-02 3 5.30522252e-02 1.24651875e-01 8.99128349e-02 | 5.30522252e-02 1.24651875e-01 8.99128349e-02 4 -3.42148802e-02 -1.25903495e-01 3.97794614e-02 | -3.42148802e-02 -1.25903495e-01 3.97794614e-02 5 -2.88333646e-02 1.28224121e-01 -8.47594219e-02 | -2.88333646e-02 1.28224121e-01 -8.47594219e-02 6 9.99601964e-03 -1.26972501e-01 -4.49328743e-02 | 9.99601964e-03 -1.26972501e-01 -4.49328743e-02 7 5.30522252e-02 1.24651875e-01 8.99128349e-02 | 5.30522252e-02 1.24651875e-01 8.99128349e-02 8 -3.42148802e-02 -1.25903495e-01 3.97794614e-02 | -3.42148802e-02 -1.25903495e-01 3.97794614e-02 9 -2.88333646e-02 1.28224121e-01 -8.47594219e-02 | -2.88333646e-02 1.28224121e-01 -8.47594219e-02 10 9.99601964e-03 -1.26972501e-01 -4.49328743e-02 | 9.99601964e-03 -1.26972501e-01 -4.49328743e-02 11 5.30522252e-02 1.24651875e-01 8.99128349e-02 | 5.30522252e-02 1.24651875e-01 8.99128349e-02 12 -3.42148802e-02 -1.25903495e-01 3.97794614e-02 | -3.42148802e-02 -1.25903495e-01 3.97794614e-02 13 -2.88333646e-02 1.28224121e-01 -8.47594219e-02 | -2.88333646e-02 1.28224121e-01 -8.47594219e-02 14 9.99601964e-03 -1.26972501e-01 -4.49328743e-02 | 9.99601964e-03 -1.26972501e-01 -4.49328743e-02 15 5.30522252e-02 1.24651875e-01 8.99128349e-02 | 5.30522252e-02 1.24651875e-01 8.99128349e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.10197934381459324 2^p V(r_1,...,r_N) = 0.10197934381459288 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 2.24712695e-01 -1.91201068e-02 6.92883675e-02 | 2.24712695e-01 -1.91201068e-02 6.92883675e-02 1 -1.87987977e-01 -4.78952103e-01 5.94575497e-01 | -1.87987977e-01 -4.78952103e-01 5.94575497e-01 2 -1.40495970e-01 4.02828719e-01 -5.53784149e-01 | -1.40495970e-01 4.02828719e-01 -5.53784149e-01 3 1.03771252e-01 9.52434905e-02 -1.10079716e-01 | 1.03771252e-01 9.52434905e-02 -1.10079716e-01 4 2.24712695e-01 -1.91201068e-02 6.92883675e-02 | 2.24712695e-01 -1.91201068e-02 6.92883675e-02 5 -1.87987977e-01 -4.78952103e-01 5.94575497e-01 | -1.87987977e-01 -4.78952103e-01 5.94575497e-01 6 -1.40495970e-01 4.02828719e-01 -5.53784149e-01 | -1.40495970e-01 4.02828719e-01 -5.53784149e-01 7 1.03771252e-01 9.52434905e-02 -1.10079716e-01 | 1.03771252e-01 9.52434905e-02 -1.10079716e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.6554895663725161 2^p V(r_1,...,r_N) = -0.6554895663725185 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 7.04876622e-01 1.19870690e+00 -6.24267603e-01 | 7.04876622e-01 1.19870690e+00 -6.24267603e-01 1 -3.30906608e-01 -4.74185821e-02 -5.70627065e-02 | -3.30906608e-01 -4.74185821e-02 -5.70627065e-02 2 -4.39403545e-01 -6.99520277e-02 -7.78387934e-01 | -4.39403545e-01 -6.99520277e-02 -7.78387934e-01 3 6.54335305e-02 -1.08133629e+00 1.45971824e+00 | 6.54335305e-02 -1.08133629e+00 1.45971824e+00 4 7.04876622e-01 1.19870690e+00 -6.24267603e-01 | 7.04876622e-01 1.19870690e+00 -6.24267603e-01 5 -3.30906608e-01 -4.74185821e-02 -5.70627065e-02 | -3.30906608e-01 -4.74185821e-02 -5.70627065e-02 6 -4.39403545e-01 -6.99520277e-02 -7.78387934e-01 | -4.39403545e-01 -6.99520277e-02 -7.78387934e-01 7 6.54335305e-02 -1.08133629e+00 1.45971824e+00 | 6.54335305e-02 -1.08133629e+00 1.45971824e+00 8 7.04876622e-01 1.19870690e+00 -6.24267603e-01 | 7.04876622e-01 1.19870690e+00 -6.24267603e-01 9 -3.30906608e-01 -4.74185821e-02 -5.70627065e-02 | -3.30906608e-01 -4.74185821e-02 -5.70627065e-02 10 -4.39403545e-01 -6.99520277e-02 -7.78387934e-01 | -4.39403545e-01 -6.99520277e-02 -7.78387934e-01 11 6.54335305e-02 -1.08133629e+00 1.45971824e+00 | 6.54335305e-02 -1.08133629e+00 1.45971824e+00 12 7.04876622e-01 1.19870690e+00 -6.24267603e-01 | 7.04876622e-01 1.19870690e+00 -6.24267603e-01 13 -3.30906608e-01 -4.74185821e-02 -5.70627065e-02 | -3.30906608e-01 -4.74185821e-02 -5.70627065e-02 14 -4.39403545e-01 -6.99520277e-02 -7.78387934e-01 | -4.39403545e-01 -6.99520277e-02 -7.78387934e-01 15 6.54335305e-02 -1.08133629e+00 1.45971824e+00 | 6.54335305e-02 -1.08133629e+00 1.45971824e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.036259696974046546 2^p V(r_1,...,r_N) = 0.03625969697404652 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 4.07464328e-01 -6.24022034e-01 -8.43001555e-02 | 4.07464328e-01 -6.24022034e-01 -8.43001555e-02 1 -4.02642590e-01 6.64109011e-01 -1.16036644e-01 | -4.02642590e-01 6.64109011e-01 -1.16036644e-01 2 9.01562734e-02 -3.47190385e-02 8.07220995e-02 | 9.01562734e-02 -3.47190385e-02 8.07220995e-02 3 -9.49780116e-02 -5.36793898e-03 1.19614700e-01 | -9.49780116e-02 -5.36793898e-03 1.19614700e-01 4 4.07464328e-01 -6.24022034e-01 -8.43001555e-02 | 4.07464328e-01 -6.24022034e-01 -8.43001555e-02 5 -4.02642590e-01 6.64109011e-01 -1.16036644e-01 | -4.02642590e-01 6.64109011e-01 -1.16036644e-01 6 9.01562734e-02 -3.47190385e-02 8.07220995e-02 | 9.01562734e-02 -3.47190385e-02 8.07220995e-02 7 -9.49780116e-02 -5.36793898e-03 1.19614700e-01 | -9.49780116e-02 -5.36793898e-03 1.19614700e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.14833502099542722 2^p V(r_1,...,r_N) = -0.14833502099542603 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 4.92572969e-01 1.46771554e-02 4.69911477e-01 | 4.92572969e-01 1.46771554e-02 4.69911477e-01 1 -3.47571928e-01 -1.13173301e+00 1.18931272e+00 | -3.47571928e-01 -1.13173301e+00 1.18931272e+00 2 -1.00374719e-02 9.38229050e-01 -1.73867592e+00 | -1.00374719e-02 9.38229050e-01 -1.73867592e+00 3 -1.34963569e-01 1.78826801e-01 7.94517219e-02 | -1.34963569e-01 1.78826801e-01 7.94517219e-02 4 4.92572969e-01 1.46771554e-02 4.69911477e-01 | 4.92572969e-01 1.46771554e-02 4.69911477e-01 5 -3.47571928e-01 -1.13173301e+00 1.18931272e+00 | -3.47571928e-01 -1.13173301e+00 1.18931272e+00 6 -1.00374719e-02 9.38229050e-01 -1.73867592e+00 | -1.00374719e-02 9.38229050e-01 -1.73867592e+00 7 -1.34963569e-01 1.78826801e-01 7.94517219e-02 | -1.34963569e-01 1.78826801e-01 7.94517219e-02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 389.3388748298255 2^p V(r_1,...,r_N) = 389.3388748298208 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 -5.50452035e+00 -9.74770204e-01 1.80557065e+00 | -5.50452035e+00 -9.74770204e-01 1.80557065e+00 1 4.84861365e+00 2.30117728e+00 -1.23603460e+00 | 4.84861365e+00 2.30117728e+00 -1.23603460e+00 2 6.10499598e+00 4.64324802e-02 -1.18077601e+00 | 6.10499598e+00 4.64324802e-02 -1.18077601e+00 3 -5.44908928e+00 -1.37283956e+00 6.11239959e-01 | -5.44908928e+00 -1.37283956e+00 6.11239959e-01 4 -5.50452035e+00 -9.74770204e-01 1.80557065e+00 | -5.50452035e+00 -9.74770204e-01 1.80557065e+00 5 4.84861365e+00 2.30117728e+00 -1.23603460e+00 | 4.84861365e+00 2.30117728e+00 -1.23603460e+00 6 6.10499598e+00 4.64324802e-02 -1.18077601e+00 | 6.10499598e+00 4.64324802e-02 -1.18077601e+00 7 -5.44908928e+00 -1.37283956e+00 6.11239959e-01 | -5.44908928e+00 -1.37283956e+00 6.11239959e-01 8 -5.50452035e+00 -9.74770204e-01 1.80557065e+00 | -5.50452035e+00 -9.74770204e-01 1.80557065e+00 9 4.84861365e+00 2.30117728e+00 -1.23603460e+00 | 4.84861365e+00 2.30117728e+00 -1.23603460e+00 10 6.10499598e+00 4.64324802e-02 -1.18077601e+00 | 6.10499598e+00 4.64324802e-02 -1.18077601e+00 11 -5.44908928e+00 -1.37283956e+00 6.11239959e-01 | -5.44908928e+00 -1.37283956e+00 6.11239959e-01 12 -5.50452035e+00 -9.74770204e-01 1.80557065e+00 | -5.50452035e+00 -9.74770204e-01 1.80557065e+00 13 4.84861365e+00 2.30117728e+00 -1.23603460e+00 | 4.84861365e+00 2.30117728e+00 -1.23603460e+00 14 6.10499598e+00 4.64324802e-02 -1.18077601e+00 | 6.10499598e+00 4.64324802e-02 -1.18077601e+00 15 -5.44908928e+00 -1.37283956e+00 6.11239959e-01 | -5.44908928e+00 -1.37283956e+00 6.11239959e-01 16 -5.50452035e+00 -9.74770204e-01 1.80557065e+00 | -5.50452035e+00 -9.74770204e-01 1.80557065e+00 17 4.84861365e+00 2.30117728e+00 -1.23603460e+00 | 4.84861365e+00 2.30117728e+00 -1.23603460e+00 18 6.10499598e+00 4.64324802e-02 -1.18077601e+00 | 6.10499598e+00 4.64324802e-02 -1.18077601e+00 19 -5.44908928e+00 -1.37283956e+00 6.11239959e-01 | -5.44908928e+00 -1.37283956e+00 6.11239959e-01 20 -5.50452035e+00 -9.74770204e-01 1.80557065e+00 | -5.50452035e+00 -9.74770204e-01 1.80557065e+00 21 4.84861365e+00 2.30117728e+00 -1.23603460e+00 | 4.84861365e+00 2.30117728e+00 -1.23603460e+00 22 6.10499598e+00 4.64324802e-02 -1.18077601e+00 | 6.10499598e+00 4.64324802e-02 -1.18077601e+00 23 -5.44908928e+00 -1.37283956e+00 6.11239959e-01 | -5.44908928e+00 -1.37283956e+00 6.11239959e-01 24 -5.50452035e+00 -9.74770204e-01 1.80557065e+00 | -5.50452035e+00 -9.74770204e-01 1.80557065e+00 25 4.84861365e+00 2.30117728e+00 -1.23603460e+00 | 4.84861365e+00 2.30117728e+00 -1.23603460e+00 26 6.10499598e+00 4.64324802e-02 -1.18077601e+00 | 6.10499598e+00 4.64324802e-02 -1.18077601e+00 27 -5.44908928e+00 -1.37283956e+00 6.11239959e-01 | -5.44908928e+00 -1.37283956e+00 6.11239959e-01 28 -5.50452035e+00 -9.74770204e-01 1.80557065e+00 | -5.50452035e+00 -9.74770204e-01 1.80557065e+00 29 4.84861365e+00 2.30117728e+00 -1.23603460e+00 | 4.84861365e+00 2.30117728e+00 -1.23603460e+00 30 6.10499598e+00 4.64324802e-02 -1.18077601e+00 | 6.10499598e+00 4.64324802e-02 -1.18077601e+00 31 -5.44908928e+00 -1.37283956e+00 6.11239959e-01 | -5.44908928e+00 -1.37283956e+00 6.11239959e-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)) = 122.89105914605072 2^p V(r_1,...,r_N) = 122.89105914605113 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 4.06332826e+00 -4.82165401e+00 -8.91129839e+00 | 4.06332826e+00 -4.82165401e+00 -8.91129839e+00 1 -3.64687895e+00 4.83646361e+00 -9.15303120e+00 | -3.64687895e+00 4.83646361e+00 -9.15303120e+00 2 4.46199806e-01 -1.40179078e+00 9.63422159e+00 | 4.46199806e-01 -1.40179078e+00 9.63422159e+00 3 -8.62649115e-01 1.38698118e+00 8.43010800e+00 | -8.62649115e-01 1.38698118e+00 8.43010800e+00 4 4.06332826e+00 -4.82165401e+00 -8.91129839e+00 | 4.06332826e+00 -4.82165401e+00 -8.91129839e+00 5 -3.64687895e+00 4.83646361e+00 -9.15303120e+00 | -3.64687895e+00 4.83646361e+00 -9.15303120e+00 6 4.46199806e-01 -1.40179078e+00 9.63422159e+00 | 4.46199806e-01 -1.40179078e+00 9.63422159e+00 7 -8.62649115e-01 1.38698118e+00 8.43010800e+00 | -8.62649115e-01 1.38698118e+00 8.43010800e+00 8 4.06332826e+00 -4.82165401e+00 -8.91129839e+00 | 4.06332826e+00 -4.82165401e+00 -8.91129839e+00 9 -3.64687895e+00 4.83646361e+00 -9.15303120e+00 | -3.64687895e+00 4.83646361e+00 -9.15303120e+00 10 4.46199806e-01 -1.40179078e+00 9.63422159e+00 | 4.46199806e-01 -1.40179078e+00 9.63422159e+00 11 -8.62649115e-01 1.38698118e+00 8.43010800e+00 | -8.62649115e-01 1.38698118e+00 8.43010800e+00 12 4.06332826e+00 -4.82165401e+00 -8.91129839e+00 | 4.06332826e+00 -4.82165401e+00 -8.91129839e+00 13 -3.64687895e+00 4.83646361e+00 -9.15303120e+00 | -3.64687895e+00 4.83646361e+00 -9.15303120e+00 14 4.46199806e-01 -1.40179078e+00 9.63422159e+00 | 4.46199806e-01 -1.40179078e+00 9.63422159e+00 15 -8.62649115e-01 1.38698118e+00 8.43010800e+00 | -8.62649115e-01 1.38698118e+00 8.43010800e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 123.03469558664165 2^p V(r_1,...,r_N) = 123.03469558664224 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 -3.37824835e+00 -9.61390264e+00 -1.55080625e+00 | -3.37824835e+00 -9.61390264e+00 -1.55080625e+00 1 4.57412302e+00 9.98870684e+00 1.15091695e+00 | 4.57412302e+00 9.98870684e+00 1.15091695e+00 2 3.29815724e+00 -9.19587270e+00 1.41820905e+00 | 3.29815724e+00 -9.19587270e+00 1.41820905e+00 3 -4.49403192e+00 8.82106851e+00 -1.01831975e+00 | -4.49403192e+00 8.82106851e+00 -1.01831975e+00 4 -3.37824835e+00 -9.61390264e+00 -1.55080625e+00 | -3.37824835e+00 -9.61390264e+00 -1.55080625e+00 5 4.57412302e+00 9.98870684e+00 1.15091695e+00 | 4.57412302e+00 9.98870684e+00 1.15091695e+00 6 3.29815724e+00 -9.19587270e+00 1.41820905e+00 | 3.29815724e+00 -9.19587270e+00 1.41820905e+00 7 -4.49403192e+00 8.82106851e+00 -1.01831975e+00 | -4.49403192e+00 8.82106851e+00 -1.01831975e+00 8 -3.37824835e+00 -9.61390264e+00 -1.55080625e+00 | -3.37824835e+00 -9.61390264e+00 -1.55080625e+00 9 4.57412302e+00 9.98870684e+00 1.15091695e+00 | 4.57412302e+00 9.98870684e+00 1.15091695e+00 10 3.29815724e+00 -9.19587270e+00 1.41820905e+00 | 3.29815724e+00 -9.19587270e+00 1.41820905e+00 11 -4.49403192e+00 8.82106851e+00 -1.01831975e+00 | -4.49403192e+00 8.82106851e+00 -1.01831975e+00 12 -3.37824835e+00 -9.61390264e+00 -1.55080625e+00 | -3.37824835e+00 -9.61390264e+00 -1.55080625e+00 13 4.57412302e+00 9.98870684e+00 1.15091695e+00 | 4.57412302e+00 9.98870684e+00 1.15091695e+00 14 3.29815724e+00 -9.19587270e+00 1.41820905e+00 | 3.29815724e+00 -9.19587270e+00 1.41820905e+00 15 -4.49403192e+00 8.82106851e+00 -1.01831975e+00 | -4.49403192e+00 8.82106851e+00 -1.01831975e+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)) = 44.396626659830865 2^p V(r_1,...,r_N) = 44.396626659830886 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 -1.67287102e+00 -7.56426654e+00 -8.55148401e+00 | -1.67287102e+00 -7.56426654e+00 -8.55148401e+00 1 -5.73522672e-01 8.18846684e+00 -8.20079946e+00 | -5.73522672e-01 8.18846684e+00 -8.20079946e+00 2 1.01790454e+00 -7.99638441e+00 8.31709455e+00 | 1.01790454e+00 -7.99638441e+00 8.31709455e+00 3 1.22848914e+00 7.37218411e+00 8.43518892e+00 | 1.22848914e+00 7.37218411e+00 8.43518892e+00 4 -1.67287102e+00 -7.56426654e+00 -8.55148401e+00 | -1.67287102e+00 -7.56426654e+00 -8.55148401e+00 5 -5.73522672e-01 8.18846684e+00 -8.20079946e+00 | -5.73522672e-01 8.18846684e+00 -8.20079946e+00 6 1.01790454e+00 -7.99638441e+00 8.31709455e+00 | 1.01790454e+00 -7.99638441e+00 8.31709455e+00 7 1.22848914e+00 7.37218411e+00 8.43518892e+00 | 1.22848914e+00 7.37218411e+00 8.43518892e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 149.28245334655637 2^p V(r_1,...,r_N) = 149.2824533465567 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 -1.18229268e+01 -6.05767141e+00 -2.36908896e+00 | -1.18229268e+01 -6.05767141e+00 -2.36908896e+00 1 1.00502612e+01 6.78581575e+00 -3.83248610e+00 | 1.00502612e+01 6.78581575e+00 -3.83248610e+00 2 1.42258838e+01 -5.12902274e+00 3.51090964e+00 | 1.42258838e+01 -5.12902274e+00 3.51090964e+00 3 -1.24532182e+01 4.40087840e+00 2.69066542e+00 | -1.24532182e+01 4.40087840e+00 2.69066542e+00 4 -1.18229268e+01 -6.05767141e+00 -2.36908896e+00 | -1.18229268e+01 -6.05767141e+00 -2.36908896e+00 5 1.00502612e+01 6.78581575e+00 -3.83248610e+00 | 1.00502612e+01 6.78581575e+00 -3.83248610e+00 6 1.42258838e+01 -5.12902274e+00 3.51090964e+00 | 1.42258838e+01 -5.12902274e+00 3.51090964e+00 7 -1.24532182e+01 4.40087840e+00 2.69066542e+00 | -1.24532182e+01 4.40087840e+00 2.69066542e+00 8 -1.18229268e+01 -6.05767141e+00 -2.36908896e+00 | -1.18229268e+01 -6.05767141e+00 -2.36908896e+00 9 1.00502612e+01 6.78581575e+00 -3.83248610e+00 | 1.00502612e+01 6.78581575e+00 -3.83248610e+00 10 1.42258838e+01 -5.12902274e+00 3.51090964e+00 | 1.42258838e+01 -5.12902274e+00 3.51090964e+00 11 -1.24532182e+01 4.40087840e+00 2.69066542e+00 | -1.24532182e+01 4.40087840e+00 2.69066542e+00 12 -1.18229268e+01 -6.05767141e+00 -2.36908896e+00 | -1.18229268e+01 -6.05767141e+00 -2.36908896e+00 13 1.00502612e+01 6.78581575e+00 -3.83248610e+00 | 1.00502612e+01 6.78581575e+00 -3.83248610e+00 14 1.42258838e+01 -5.12902274e+00 3.51090964e+00 | 1.42258838e+01 -5.12902274e+00 3.51090964e+00 15 -1.24532182e+01 4.40087840e+00 2.69066542e+00 | -1.24532182e+01 4.40087840e+00 2.69066542e+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)) = 58.12426847648433 2^p V(r_1,...,r_N) = 58.12426847648434 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 -9.68323166e+00 3.37651816e+00 -9.73937250e+00 | -9.68323166e+00 3.37651816e+00 -9.73937250e+00 1 9.76875868e+00 -4.09037648e+00 -1.08914979e+01 | 9.76875868e+00 -4.09037648e+00 -1.08914979e+01 2 1.14858463e+01 5.47611252e+00 1.01128012e+01 | 1.14858463e+01 5.47611252e+00 1.01128012e+01 3 -1.15713733e+01 -4.76225420e+00 1.05180692e+01 | -1.15713733e+01 -4.76225420e+00 1.05180692e+01 4 -9.68323166e+00 3.37651816e+00 -9.73937250e+00 | -9.68323166e+00 3.37651816e+00 -9.73937250e+00 5 9.76875868e+00 -4.09037648e+00 -1.08914979e+01 | 9.76875868e+00 -4.09037648e+00 -1.08914979e+01 6 1.14858463e+01 5.47611252e+00 1.01128012e+01 | 1.14858463e+01 5.47611252e+00 1.01128012e+01 7 -1.15713733e+01 -4.76225420e+00 1.05180692e+01 | -1.15713733e+01 -4.76225420e+00 1.05180692e+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)) = 37.67687718070632 2^p V(r_1,...,r_N) = 37.67687718070635 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 -8.27626366e+00 -6.22710805e+00 -1.36592318e+00 | -8.27626366e+00 -6.22710805e+00 -1.36592318e+00 1 7.83107630e+00 7.52723618e+00 -2.30325166e+00 | 7.83107630e+00 7.52723618e+00 -2.30325166e+00 2 5.80739274e+00 -8.15804304e+00 2.74418274e+00 | 5.80739274e+00 -8.15804304e+00 2.74418274e+00 3 -5.36220538e+00 6.85791491e+00 9.24992104e-01 | -5.36220538e+00 6.85791491e+00 9.24992104e-01 4 -8.27626366e+00 -6.22710805e+00 -1.36592318e+00 | -8.27626366e+00 -6.22710805e+00 -1.36592318e+00 5 7.83107630e+00 7.52723618e+00 -2.30325166e+00 | 7.83107630e+00 7.52723618e+00 -2.30325166e+00 6 5.80739274e+00 -8.15804304e+00 2.74418274e+00 | 5.80739274e+00 -8.15804304e+00 2.74418274e+00 7 -5.36220538e+00 6.85791491e+00 9.24992104e-01 | -5.36220538e+00 6.85791491e+00 9.24992104e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTT (Configuration in file "config-O-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)) = 87.66674825261457 2^p V(r_1,...,r_N) = 87.6667482526166 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 7.50885138e-01 2.92255567e+00 4.49684845e-01 | 7.50885138e-01 2.92255567e+00 4.49684845e-01 1 -1.10722877e+00 -2.68912674e+00 -2.82896543e+00 | -1.10722877e+00 -2.68912674e+00 -2.82896543e+00 2 -1.33405988e+00 1.59886912e+00 -2.58323481e+00 | -1.33405988e+00 1.59886912e+00 -2.58323481e+00 3 1.69040352e+00 -1.83229805e+00 4.96251540e+00 | 1.69040352e+00 -1.83229805e+00 4.96251540e+00 4 7.50885138e-01 2.92255567e+00 4.49684845e-01 | 7.50885138e-01 2.92255567e+00 4.49684845e-01 5 -1.10722877e+00 -2.68912674e+00 -2.82896543e+00 | -1.10722877e+00 -2.68912674e+00 -2.82896543e+00 6 -1.33405988e+00 1.59886912e+00 -2.58323481e+00 | -1.33405988e+00 1.59886912e+00 -2.58323481e+00 7 1.69040352e+00 -1.83229805e+00 4.96251540e+00 | 1.69040352e+00 -1.83229805e+00 4.96251540e+00 8 7.50885138e-01 2.92255567e+00 4.49684845e-01 | 7.50885138e-01 2.92255567e+00 4.49684845e-01 9 -1.10722877e+00 -2.68912674e+00 -2.82896543e+00 | -1.10722877e+00 -2.68912674e+00 -2.82896543e+00 10 -1.33405988e+00 1.59886912e+00 -2.58323481e+00 | -1.33405988e+00 1.59886912e+00 -2.58323481e+00 11 1.69040352e+00 -1.83229805e+00 4.96251540e+00 | 1.69040352e+00 -1.83229805e+00 4.96251540e+00 12 7.50885138e-01 2.92255567e+00 4.49684845e-01 | 7.50885138e-01 2.92255567e+00 4.49684845e-01 13 -1.10722877e+00 -2.68912674e+00 -2.82896543e+00 | -1.10722877e+00 -2.68912674e+00 -2.82896543e+00 14 -1.33405988e+00 1.59886912e+00 -2.58323481e+00 | -1.33405988e+00 1.59886912e+00 -2.58323481e+00 15 1.69040352e+00 -1.83229805e+00 4.96251540e+00 | 1.69040352e+00 -1.83229805e+00 4.96251540e+00 16 7.50885138e-01 2.92255567e+00 4.49684845e-01 | 7.50885138e-01 2.92255567e+00 4.49684845e-01 17 -1.10722877e+00 -2.68912674e+00 -2.82896543e+00 | -1.10722877e+00 -2.68912674e+00 -2.82896543e+00 18 -1.33405988e+00 1.59886912e+00 -2.58323481e+00 | -1.33405988e+00 1.59886912e+00 -2.58323481e+00 19 1.69040352e+00 -1.83229805e+00 4.96251540e+00 | 1.69040352e+00 -1.83229805e+00 4.96251540e+00 20 7.50885138e-01 2.92255567e+00 4.49684845e-01 | 7.50885138e-01 2.92255567e+00 4.49684845e-01 21 -1.10722877e+00 -2.68912674e+00 -2.82896543e+00 | -1.10722877e+00 -2.68912674e+00 -2.82896543e+00 22 -1.33405988e+00 1.59886912e+00 -2.58323481e+00 | -1.33405988e+00 1.59886912e+00 -2.58323481e+00 23 1.69040352e+00 -1.83229805e+00 4.96251540e+00 | 1.69040352e+00 -1.83229805e+00 4.96251540e+00 24 7.50885138e-01 2.92255567e+00 4.49684845e-01 | 7.50885138e-01 2.92255567e+00 4.49684845e-01 25 -1.10722877e+00 -2.68912674e+00 -2.82896543e+00 | -1.10722877e+00 -2.68912674e+00 -2.82896543e+00 26 -1.33405988e+00 1.59886912e+00 -2.58323481e+00 | -1.33405988e+00 1.59886912e+00 -2.58323481e+00 27 1.69040352e+00 -1.83229805e+00 4.96251540e+00 | 1.69040352e+00 -1.83229805e+00 4.96251540e+00 28 7.50885138e-01 2.92255567e+00 4.49684845e-01 | 7.50885138e-01 2.92255567e+00 4.49684845e-01 29 -1.10722877e+00 -2.68912674e+00 -2.82896543e+00 | -1.10722877e+00 -2.68912674e+00 -2.82896543e+00 30 -1.33405988e+00 1.59886912e+00 -2.58323481e+00 | -1.33405988e+00 1.59886912e+00 -2.58323481e+00 31 1.69040352e+00 -1.83229805e+00 4.96251540e+00 | 1.69040352e+00 -1.83229805e+00 4.96251540e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTF (Configuration in file "config-O-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)) = 26.9365440232932 2^p V(r_1,...,r_N) = 26.93654402329313 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 6.41266760e-01 -6.81771886e-01 -2.05083861e+00 | 6.41266760e-01 -6.81771886e-01 -2.05083861e+00 1 3.14358494e+00 8.30464916e-01 -1.44833806e+00 | 3.14358494e+00 8.30464916e-01 -1.44833806e+00 2 -2.27560047e+00 7.55253312e-01 1.88461832e+00 | -2.27560047e+00 7.55253312e-01 1.88461832e+00 3 -1.50925124e+00 -9.03946342e-01 1.61455834e+00 | -1.50925124e+00 -9.03946342e-01 1.61455834e+00 4 6.41266760e-01 -6.81771886e-01 -2.05083861e+00 | 6.41266760e-01 -6.81771886e-01 -2.05083861e+00 5 3.14358494e+00 8.30464916e-01 -1.44833806e+00 | 3.14358494e+00 8.30464916e-01 -1.44833806e+00 6 -2.27560047e+00 7.55253312e-01 1.88461832e+00 | -2.27560047e+00 7.55253312e-01 1.88461832e+00 7 -1.50925124e+00 -9.03946342e-01 1.61455834e+00 | -1.50925124e+00 -9.03946342e-01 1.61455834e+00 8 6.41266760e-01 -6.81771886e-01 -2.05083861e+00 | 6.41266760e-01 -6.81771886e-01 -2.05083861e+00 9 3.14358494e+00 8.30464916e-01 -1.44833806e+00 | 3.14358494e+00 8.30464916e-01 -1.44833806e+00 10 -2.27560047e+00 7.55253312e-01 1.88461832e+00 | -2.27560047e+00 7.55253312e-01 1.88461832e+00 11 -1.50925124e+00 -9.03946342e-01 1.61455834e+00 | -1.50925124e+00 -9.03946342e-01 1.61455834e+00 12 6.41266760e-01 -6.81771886e-01 -2.05083861e+00 | 6.41266760e-01 -6.81771886e-01 -2.05083861e+00 13 3.14358494e+00 8.30464916e-01 -1.44833806e+00 | 3.14358494e+00 8.30464916e-01 -1.44833806e+00 14 -2.27560047e+00 7.55253312e-01 1.88461832e+00 | -2.27560047e+00 7.55253312e-01 1.88461832e+00 15 -1.50925124e+00 -9.03946342e-01 1.61455834e+00 | -1.50925124e+00 -9.03946342e-01 1.61455834e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFT (Configuration in file "config-O-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 29.540367342290395 2^p V(r_1,...,r_N) = 29.540367342290402 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 -1.13713549e+00 -1.47688573e+00 -2.50362201e+00 | -1.13713549e+00 -1.47688573e+00 -2.50362201e+00 1 7.87487052e-01 1.77553782e+00 2.76972323e+00 | 7.87487052e-01 1.77553782e+00 2.76972323e+00 2 -3.70156890e-01 -2.95203203e+00 -1.01887839e-01 | -3.70156890e-01 -2.95203203e+00 -1.01887839e-01 3 7.19805332e-01 2.65337995e+00 -1.64213380e-01 | 7.19805332e-01 2.65337995e+00 -1.64213380e-01 4 -1.13713549e+00 -1.47688573e+00 -2.50362201e+00 | -1.13713549e+00 -1.47688573e+00 -2.50362201e+00 5 7.87487052e-01 1.77553782e+00 2.76972323e+00 | 7.87487052e-01 1.77553782e+00 2.76972323e+00 6 -3.70156890e-01 -2.95203203e+00 -1.01887839e-01 | -3.70156890e-01 -2.95203203e+00 -1.01887839e-01 7 7.19805332e-01 2.65337995e+00 -1.64213380e-01 | 7.19805332e-01 2.65337995e+00 -1.64213380e-01 8 -1.13713549e+00 -1.47688573e+00 -2.50362201e+00 | -1.13713549e+00 -1.47688573e+00 -2.50362201e+00 9 7.87487052e-01 1.77553782e+00 2.76972323e+00 | 7.87487052e-01 1.77553782e+00 2.76972323e+00 10 -3.70156890e-01 -2.95203203e+00 -1.01887839e-01 | -3.70156890e-01 -2.95203203e+00 -1.01887839e-01 11 7.19805332e-01 2.65337995e+00 -1.64213380e-01 | 7.19805332e-01 2.65337995e+00 -1.64213380e-01 12 -1.13713549e+00 -1.47688573e+00 -2.50362201e+00 | -1.13713549e+00 -1.47688573e+00 -2.50362201e+00 13 7.87487052e-01 1.77553782e+00 2.76972323e+00 | 7.87487052e-01 1.77553782e+00 2.76972323e+00 14 -3.70156890e-01 -2.95203203e+00 -1.01887839e-01 | -3.70156890e-01 -2.95203203e+00 -1.01887839e-01 15 7.19805332e-01 2.65337995e+00 -1.64213380e-01 | 7.19805332e-01 2.65337995e+00 -1.64213380e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFF (Configuration in file "config-O-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7.158092295167468 2^p V(r_1,...,r_N) = 7.158092295167437 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 -3.62317937e+00 -1.37790122e+00 -3.16983558e+00 | -3.62317937e+00 -1.37790122e+00 -3.16983558e+00 1 2.30868089e+00 2.32788458e+00 -3.65470009e+00 | 2.30868089e+00 2.32788458e+00 -3.65470009e+00 2 -1.48358806e+00 -2.43662906e-01 4.21266624e+00 | -1.48358806e+00 -2.43662906e-01 4.21266624e+00 3 2.79808655e+00 -7.06320458e-01 2.61186943e+00 | 2.79808655e+00 -7.06320458e-01 2.61186943e+00 4 -3.62317937e+00 -1.37790122e+00 -3.16983558e+00 | -3.62317937e+00 -1.37790122e+00 -3.16983558e+00 5 2.30868089e+00 2.32788458e+00 -3.65470009e+00 | 2.30868089e+00 2.32788458e+00 -3.65470009e+00 6 -1.48358806e+00 -2.43662906e-01 4.21266624e+00 | -1.48358806e+00 -2.43662906e-01 4.21266624e+00 7 2.79808655e+00 -7.06320458e-01 2.61186943e+00 | 2.79808655e+00 -7.06320458e-01 2.61186943e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTT (Configuration in file "config-O-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)) = 24.753607181283172 2^p V(r_1,...,r_N) = 24.753607181283254 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 -3.25026418e+00 -1.99784256e+00 8.19857015e-01 | -3.25026418e+00 -1.99784256e+00 8.19857015e-01 1 3.33336553e+00 -2.24363258e+00 2.58421426e-01 | 3.33336553e+00 -2.24363258e+00 2.58421426e-01 2 3.59433304e+00 3.15563694e+00 -5.70193344e-01 | 3.59433304e+00 3.15563694e+00 -5.70193344e-01 3 -3.67743438e+00 1.08583819e+00 -5.08085096e-01 | -3.67743438e+00 1.08583819e+00 -5.08085096e-01 4 -3.25026418e+00 -1.99784256e+00 8.19857015e-01 | -3.25026418e+00 -1.99784256e+00 8.19857015e-01 5 3.33336553e+00 -2.24363258e+00 2.58421426e-01 | 3.33336553e+00 -2.24363258e+00 2.58421426e-01 6 3.59433304e+00 3.15563694e+00 -5.70193344e-01 | 3.59433304e+00 3.15563694e+00 -5.70193344e-01 7 -3.67743438e+00 1.08583819e+00 -5.08085096e-01 | -3.67743438e+00 1.08583819e+00 -5.08085096e-01 8 -3.25026418e+00 -1.99784256e+00 8.19857015e-01 | -3.25026418e+00 -1.99784256e+00 8.19857015e-01 9 3.33336553e+00 -2.24363258e+00 2.58421426e-01 | 3.33336553e+00 -2.24363258e+00 2.58421426e-01 10 3.59433304e+00 3.15563694e+00 -5.70193344e-01 | 3.59433304e+00 3.15563694e+00 -5.70193344e-01 11 -3.67743438e+00 1.08583819e+00 -5.08085096e-01 | -3.67743438e+00 1.08583819e+00 -5.08085096e-01 12 -3.25026418e+00 -1.99784256e+00 8.19857015e-01 | -3.25026418e+00 -1.99784256e+00 8.19857015e-01 13 3.33336553e+00 -2.24363258e+00 2.58421426e-01 | 3.33336553e+00 -2.24363258e+00 2.58421426e-01 14 3.59433304e+00 3.15563694e+00 -5.70193344e-01 | 3.59433304e+00 3.15563694e+00 -5.70193344e-01 15 -3.67743438e+00 1.08583819e+00 -5.08085096e-01 | -3.67743438e+00 1.08583819e+00 -5.08085096e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTF (Configuration in file "config-O-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.891159566128393 2^p V(r_1,...,r_N) = 5.891159566128323 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 4.48793838e-01 2.48530666e+00 -1.93733247e+00 | 4.48793838e-01 2.48530666e+00 -1.93733247e+00 1 1.58704560e+00 -1.40400737e-01 -4.43067882e+00 | 1.58704560e+00 -1.40400737e-01 -4.43067882e+00 2 -8.37961284e-01 -4.93136424e+00 1.96606119e+00 | -8.37961284e-01 -4.93136424e+00 1.96606119e+00 3 -1.19787815e+00 2.58645831e+00 4.40195009e+00 | -1.19787815e+00 2.58645831e+00 4.40195009e+00 4 4.48793838e-01 2.48530666e+00 -1.93733247e+00 | 4.48793838e-01 2.48530666e+00 -1.93733247e+00 5 1.58704560e+00 -1.40400737e-01 -4.43067882e+00 | 1.58704560e+00 -1.40400737e-01 -4.43067882e+00 6 -8.37961284e-01 -4.93136424e+00 1.96606119e+00 | -8.37961284e-01 -4.93136424e+00 1.96606119e+00 7 -1.19787815e+00 2.58645831e+00 4.40195009e+00 | -1.19787815e+00 2.58645831e+00 4.40195009e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FFT (Configuration in file "config-O-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.612789621760791 2^p V(r_1,...,r_N) = 4.612789621760798 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 -7.08667767e+00 -2.29980418e+00 1.90289108e+00 | -7.08667767e+00 -2.29980418e+00 1.90289108e+00 1 6.86599182e+00 1.97290807e+00 -2.91302366e+00 | 6.86599182e+00 1.97290807e+00 -2.91302366e+00 2 6.08190648e+00 -2.46403638e+00 3.11540362e+00 | 6.08190648e+00 -2.46403638e+00 3.11540362e+00 3 -5.86122063e+00 2.79093249e+00 -2.10527104e+00 | -5.86122063e+00 2.79093249e+00 -2.10527104e+00 4 -7.08667767e+00 -2.29980418e+00 1.90289108e+00 | -7.08667767e+00 -2.29980418e+00 1.90289108e+00 5 6.86599182e+00 1.97290807e+00 -2.91302366e+00 | 6.86599182e+00 1.97290807e+00 -2.91302366e+00 6 6.08190648e+00 -2.46403638e+00 3.11540362e+00 | 6.08190648e+00 -2.46403638e+00 3.11540362e+00 7 -5.86122063e+00 2.79093249e+00 -2.10527104e+00 | -5.86122063e+00 2.79093249e+00 -2.10527104e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTT (Configuration in file "config-Si-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)) = 92.38017051397136 2^p V(r_1,...,r_N) = 92.3801705139751 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 1.74813758e+00 -1.37940237e+01 -1.17141979e+01 | 1.74813758e+00 -1.37940237e+01 -1.17141979e+01 1 1.81714986e+01 1.66893836e+01 -2.96824667e+00 | 1.81714986e+01 1.66893836e+01 -2.96824667e+00 2 1.51475403e+00 -8.66887515e+00 1.34363845e+01 | 1.51475403e+00 -8.66887515e+00 1.34363845e+01 3 -2.14343902e+01 5.77351526e+00 1.24606012e+00 | -2.14343902e+01 5.77351526e+00 1.24606012e+00 4 1.74813758e+00 -1.37940237e+01 -1.17141979e+01 | 1.74813758e+00 -1.37940237e+01 -1.17141979e+01 5 1.81714986e+01 1.66893836e+01 -2.96824667e+00 | 1.81714986e+01 1.66893836e+01 -2.96824667e+00 6 1.51475403e+00 -8.66887515e+00 1.34363845e+01 | 1.51475403e+00 -8.66887515e+00 1.34363845e+01 7 -2.14343902e+01 5.77351526e+00 1.24606012e+00 | -2.14343902e+01 5.77351526e+00 1.24606012e+00 8 1.74813758e+00 -1.37940237e+01 -1.17141979e+01 | 1.74813758e+00 -1.37940237e+01 -1.17141979e+01 9 1.81714986e+01 1.66893836e+01 -2.96824667e+00 | 1.81714986e+01 1.66893836e+01 -2.96824667e+00 10 1.51475403e+00 -8.66887515e+00 1.34363845e+01 | 1.51475403e+00 -8.66887515e+00 1.34363845e+01 11 -2.14343902e+01 5.77351526e+00 1.24606012e+00 | -2.14343902e+01 5.77351526e+00 1.24606012e+00 12 1.74813758e+00 -1.37940237e+01 -1.17141979e+01 | 1.74813758e+00 -1.37940237e+01 -1.17141979e+01 13 1.81714986e+01 1.66893836e+01 -2.96824667e+00 | 1.81714986e+01 1.66893836e+01 -2.96824667e+00 14 1.51475403e+00 -8.66887515e+00 1.34363845e+01 | 1.51475403e+00 -8.66887515e+00 1.34363845e+01 15 -2.14343902e+01 5.77351526e+00 1.24606012e+00 | -2.14343902e+01 5.77351526e+00 1.24606012e+00 16 1.74813758e+00 -1.37940237e+01 -1.17141979e+01 | 1.74813758e+00 -1.37940237e+01 -1.17141979e+01 17 1.81714986e+01 1.66893836e+01 -2.96824667e+00 | 1.81714986e+01 1.66893836e+01 -2.96824667e+00 18 1.51475403e+00 -8.66887515e+00 1.34363845e+01 | 1.51475403e+00 -8.66887515e+00 1.34363845e+01 19 -2.14343902e+01 5.77351526e+00 1.24606012e+00 | -2.14343902e+01 5.77351526e+00 1.24606012e+00 20 1.74813758e+00 -1.37940237e+01 -1.17141979e+01 | 1.74813758e+00 -1.37940237e+01 -1.17141979e+01 21 1.81714986e+01 1.66893836e+01 -2.96824667e+00 | 1.81714986e+01 1.66893836e+01 -2.96824667e+00 22 1.51475403e+00 -8.66887515e+00 1.34363845e+01 | 1.51475403e+00 -8.66887515e+00 1.34363845e+01 23 -2.14343902e+01 5.77351526e+00 1.24606012e+00 | -2.14343902e+01 5.77351526e+00 1.24606012e+00 24 1.74813758e+00 -1.37940237e+01 -1.17141979e+01 | 1.74813758e+00 -1.37940237e+01 -1.17141979e+01 25 1.81714986e+01 1.66893836e+01 -2.96824667e+00 | 1.81714986e+01 1.66893836e+01 -2.96824667e+00 26 1.51475403e+00 -8.66887515e+00 1.34363845e+01 | 1.51475403e+00 -8.66887515e+00 1.34363845e+01 27 -2.14343902e+01 5.77351526e+00 1.24606012e+00 | -2.14343902e+01 5.77351526e+00 1.24606012e+00 28 1.74813758e+00 -1.37940237e+01 -1.17141979e+01 | 1.74813758e+00 -1.37940237e+01 -1.17141979e+01 29 1.81714986e+01 1.66893836e+01 -2.96824667e+00 | 1.81714986e+01 1.66893836e+01 -2.96824667e+00 30 1.51475403e+00 -8.66887515e+00 1.34363845e+01 | 1.51475403e+00 -8.66887515e+00 1.34363845e+01 31 -2.14343902e+01 5.77351526e+00 1.24606012e+00 | -2.14343902e+01 5.77351526e+00 1.24606012e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTF (Configuration in file "config-Si-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)) = 13.010819088107741 2^p V(r_1,...,r_N) = 13.010819088107729 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 -5.26336976e+00 -2.37290187e+00 -1.09607823e+01 | -5.26336976e+00 -2.37290187e+00 -1.09607823e+01 1 6.58050433e+00 2.54629326e+00 -7.64377577e+00 | 6.58050433e+00 2.54629326e+00 -7.64377577e+00 2 -3.33607667e+00 1.89506949e+00 7.31430280e+00 | -3.33607667e+00 1.89506949e+00 7.31430280e+00 3 2.01894211e+00 -2.06846089e+00 1.12902552e+01 | 2.01894211e+00 -2.06846089e+00 1.12902552e+01 4 -5.26336976e+00 -2.37290187e+00 -1.09607823e+01 | -5.26336976e+00 -2.37290187e+00 -1.09607823e+01 5 6.58050433e+00 2.54629326e+00 -7.64377577e+00 | 6.58050433e+00 2.54629326e+00 -7.64377577e+00 6 -3.33607667e+00 1.89506949e+00 7.31430280e+00 | -3.33607667e+00 1.89506949e+00 7.31430280e+00 7 2.01894211e+00 -2.06846089e+00 1.12902552e+01 | 2.01894211e+00 -2.06846089e+00 1.12902552e+01 8 -5.26336976e+00 -2.37290187e+00 -1.09607823e+01 | -5.26336976e+00 -2.37290187e+00 -1.09607823e+01 9 6.58050433e+00 2.54629326e+00 -7.64377577e+00 | 6.58050433e+00 2.54629326e+00 -7.64377577e+00 10 -3.33607667e+00 1.89506949e+00 7.31430280e+00 | -3.33607667e+00 1.89506949e+00 7.31430280e+00 11 2.01894211e+00 -2.06846089e+00 1.12902552e+01 | 2.01894211e+00 -2.06846089e+00 1.12902552e+01 12 -5.26336976e+00 -2.37290187e+00 -1.09607823e+01 | -5.26336976e+00 -2.37290187e+00 -1.09607823e+01 13 6.58050433e+00 2.54629326e+00 -7.64377577e+00 | 6.58050433e+00 2.54629326e+00 -7.64377577e+00 14 -3.33607667e+00 1.89506949e+00 7.31430280e+00 | -3.33607667e+00 1.89506949e+00 7.31430280e+00 15 2.01894211e+00 -2.06846089e+00 1.12902552e+01 | 2.01894211e+00 -2.06846089e+00 1.12902552e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFT (Configuration in file "config-Si-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)) = 13.619201809244252 2^p V(r_1,...,r_N) = 13.619201809244167 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 1.23398461e+00 -1.08613822e+01 -5.09699732e+00 | 1.23398461e+00 -1.08613822e+01 -5.09699732e+00 1 5.38897940e-01 8.62947425e+00 -6.47640276e-01 | 5.38897940e-01 8.62947425e+00 -6.47640276e-01 2 -1.55046656e+00 -8.04942743e+00 2.46735952e+00 | -1.55046656e+00 -8.04942743e+00 2.46735952e+00 3 -2.22415994e-01 1.02813354e+01 3.27727808e+00 | -2.22415994e-01 1.02813354e+01 3.27727808e+00 4 1.23398461e+00 -1.08613822e+01 -5.09699732e+00 | 1.23398461e+00 -1.08613822e+01 -5.09699732e+00 5 5.38897940e-01 8.62947425e+00 -6.47640276e-01 | 5.38897940e-01 8.62947425e+00 -6.47640276e-01 6 -1.55046656e+00 -8.04942743e+00 2.46735952e+00 | -1.55046656e+00 -8.04942743e+00 2.46735952e+00 7 -2.22415994e-01 1.02813354e+01 3.27727808e+00 | -2.22415994e-01 1.02813354e+01 3.27727808e+00 8 1.23398461e+00 -1.08613822e+01 -5.09699732e+00 | 1.23398461e+00 -1.08613822e+01 -5.09699732e+00 9 5.38897940e-01 8.62947425e+00 -6.47640276e-01 | 5.38897940e-01 8.62947425e+00 -6.47640276e-01 10 -1.55046656e+00 -8.04942743e+00 2.46735952e+00 | -1.55046656e+00 -8.04942743e+00 2.46735952e+00 11 -2.22415994e-01 1.02813354e+01 3.27727808e+00 | -2.22415994e-01 1.02813354e+01 3.27727808e+00 12 1.23398461e+00 -1.08613822e+01 -5.09699732e+00 | 1.23398461e+00 -1.08613822e+01 -5.09699732e+00 13 5.38897940e-01 8.62947425e+00 -6.47640276e-01 | 5.38897940e-01 8.62947425e+00 -6.47640276e-01 14 -1.55046656e+00 -8.04942743e+00 2.46735952e+00 | -1.55046656e+00 -8.04942743e+00 2.46735952e+00 15 -2.22415994e-01 1.02813354e+01 3.27727808e+00 | -2.22415994e-01 1.02813354e+01 3.27727808e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFF (Configuration in file "config-Si-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.504913060567173 2^p V(r_1,...,r_N) = -11.504913060567148 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 4.68149604e+00 -8.55024989e+00 -6.91175897e+00 | 4.68149604e+00 -8.55024989e+00 -6.91175897e+00 1 -4.37795340e+00 6.98543454e+00 -4.00017319e+00 | -4.37795340e+00 6.98543454e+00 -4.00017319e+00 2 -3.62413287e+00 -6.77871968e+00 4.23253479e+00 | -3.62413287e+00 -6.77871968e+00 4.23253479e+00 3 3.32059022e+00 8.34353502e+00 6.67939737e+00 | 3.32059022e+00 8.34353502e+00 6.67939737e+00 4 4.68149604e+00 -8.55024989e+00 -6.91175897e+00 | 4.68149604e+00 -8.55024989e+00 -6.91175897e+00 5 -4.37795340e+00 6.98543454e+00 -4.00017319e+00 | -4.37795340e+00 6.98543454e+00 -4.00017319e+00 6 -3.62413287e+00 -6.77871968e+00 4.23253479e+00 | -3.62413287e+00 -6.77871968e+00 4.23253479e+00 7 3.32059022e+00 8.34353502e+00 6.67939737e+00 | 3.32059022e+00 8.34353502e+00 6.67939737e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTT (Configuration in file "config-Si-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 27.44628334258398 2^p V(r_1,...,r_N) = 27.446283342583847 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 -1.08840126e+01 -9.45740885e+00 -8.73628983e+00 | -1.08840126e+01 -9.45740885e+00 -8.73628983e+00 1 1.02802830e+01 6.05915515e-01 2.80667657e+00 | 1.02802830e+01 6.05915515e-01 2.80667657e+00 2 1.31317487e+01 8.24674658e-01 5.69595223e-01 | 1.31317487e+01 8.24674658e-01 5.69595223e-01 3 -1.25280191e+01 8.02681868e+00 5.36001804e+00 | -1.25280191e+01 8.02681868e+00 5.36001804e+00 4 -1.08840126e+01 -9.45740885e+00 -8.73628983e+00 | -1.08840126e+01 -9.45740885e+00 -8.73628983e+00 5 1.02802830e+01 6.05915515e-01 2.80667657e+00 | 1.02802830e+01 6.05915515e-01 2.80667657e+00 6 1.31317487e+01 8.24674658e-01 5.69595223e-01 | 1.31317487e+01 8.24674658e-01 5.69595223e-01 7 -1.25280191e+01 8.02681868e+00 5.36001804e+00 | -1.25280191e+01 8.02681868e+00 5.36001804e+00 8 -1.08840126e+01 -9.45740885e+00 -8.73628983e+00 | -1.08840126e+01 -9.45740885e+00 -8.73628983e+00 9 1.02802830e+01 6.05915515e-01 2.80667657e+00 | 1.02802830e+01 6.05915515e-01 2.80667657e+00 10 1.31317487e+01 8.24674658e-01 5.69595223e-01 | 1.31317487e+01 8.24674658e-01 5.69595223e-01 11 -1.25280191e+01 8.02681868e+00 5.36001804e+00 | -1.25280191e+01 8.02681868e+00 5.36001804e+00 12 -1.08840126e+01 -9.45740885e+00 -8.73628983e+00 | -1.08840126e+01 -9.45740885e+00 -8.73628983e+00 13 1.02802830e+01 6.05915515e-01 2.80667657e+00 | 1.02802830e+01 6.05915515e-01 2.80667657e+00 14 1.31317487e+01 8.24674658e-01 5.69595223e-01 | 1.31317487e+01 8.24674658e-01 5.69595223e-01 15 -1.25280191e+01 8.02681868e+00 5.36001804e+00 | -1.25280191e+01 8.02681868e+00 5.36001804e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTF (Configuration in file "config-Si-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)) = 9.864548506559297 2^p V(r_1,...,r_N) = 9.86454850655931 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 -1.33232992e+01 -1.95560781e+01 -1.78089400e+01 | -1.33232992e+01 -1.95560781e+01 -1.78089400e+01 1 1.73150128e+01 9.39835731e+00 -1.17158510e+01 | 1.73150128e+01 9.39835731e+00 -1.17158510e+01 2 6.24963403e+00 -2.41980948e+00 7.27153648e+00 | 6.24963403e+00 -2.41980948e+00 7.27153648e+00 3 -1.02413477e+01 1.25775303e+01 2.22532546e+01 | -1.02413477e+01 1.25775303e+01 2.22532546e+01 4 -1.33232992e+01 -1.95560781e+01 -1.78089400e+01 | -1.33232992e+01 -1.95560781e+01 -1.78089400e+01 5 1.73150128e+01 9.39835731e+00 -1.17158510e+01 | 1.73150128e+01 9.39835731e+00 -1.17158510e+01 6 6.24963403e+00 -2.41980948e+00 7.27153648e+00 | 6.24963403e+00 -2.41980948e+00 7.27153648e+00 7 -1.02413477e+01 1.25775303e+01 2.22532546e+01 | -1.02413477e+01 1.25775303e+01 2.22532546e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FFT (Configuration in file "config-Si-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)) = -5.408793857645414 2^p V(r_1,...,r_N) = -5.4087938576454455 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 -1.06003413e+01 -9.33960916e+00 -9.03259567e+00 | -1.06003413e+01 -9.33960916e+00 -9.03259567e+00 1 5.97644346e+00 6.53687439e+00 -2.12833690e+00 | 5.97644346e+00 6.53687439e+00 -2.12833690e+00 2 1.05496033e+01 -9.02453367e+00 5.62514226e+00 | 1.05496033e+01 -9.02453367e+00 5.62514226e+00 3 -5.92570547e+00 1.18272684e+01 5.53579030e+00 | -5.92570547e+00 1.18272684e+01 5.53579030e+00 4 -1.06003413e+01 -9.33960916e+00 -9.03259567e+00 | -1.06003413e+01 -9.33960916e+00 -9.03259567e+00 5 5.97644346e+00 6.53687439e+00 -2.12833690e+00 | 5.97644346e+00 6.53687439e+00 -2.12833690e+00 6 1.05496033e+01 -9.02453367e+00 5.62514226e+00 | 1.05496033e+01 -9.02453367e+00 5.62514226e+00 7 -5.92570547e+00 1.18272684e+01 5.53579030e+00 | -5.92570547e+00 1.18272684e+01 5.53579030e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ce Cl H Na O Si, PBC = TTT (Configuration in file "config-CeClHNaOSi-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)) = 4378.583406314737 2^p V(r_1,...,r_N) = 4378.583408827301 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 -2.25726024e+00 -5.28103476e-01 -2.65910879e+00 | -2.25725384e+00 -5.28105696e-01 -2.65912095e+00 ERR 1 -9.48517870e+00 -4.85128527e+00 3.45991815e+01 | -9.48520421e+00 -4.85128307e+00 3.45992415e+01 ERR 2 8.70194216e+00 -1.63852120e+00 3.69105625e+00 | 8.70196580e+00 -1.63851336e+00 3.69104766e+00 ERR 3 -8.45386055e+00 -1.96399507e+01 1.93679346e+00 | -8.45387355e+00 -1.96399419e+01 1.93681350e+00 ERR 4 -4.76173222e+00 -7.17659954e+00 9.63673205e+00 | -4.76174173e+00 -7.17658382e+00 9.63669704e+00 ERR 5 1.47656405e+01 3.78106426e+01 -1.22372218e+01 | 1.47656394e+01 3.78106530e+01 -1.22371915e+01 ERR 6 -2.06636542e+00 -3.09892506e+01 2.39758974e+01 | -2.06635964e+00 -3.09892535e+01 2.39758996e+01 ERR 7 -1.01787818e+00 -2.17734371e+00 -1.30366842e+00 | -1.01787891e+00 -2.17734238e+00 -1.30366619e+00 ERR 8 -1.27298661e+01 -3.77545954e+00 1.74458870e+00 | -1.27298497e+01 -3.77545152e+00 1.74455563e+00 ERR 9 4.68706793e+01 7.99466071e+01 1.46182585e+02 | 4.68706626e+01 7.99465932e+01 1.46182657e+02 ERR 10 1.86633645e+01 1.23964858e+01 1.87017690e-01 | 1.86633907e+01 1.23964973e+01 1.87013128e-01 ERR 11 1.35261638e+02 -1.82677999e-01 -1.27207811e+02 | 1.35261621e+02 -1.82693276e-01 -1.27207785e+02 ERR 12 4.89950150e+00 -1.29049380e-01 -4.11278426e+00 | 4.89950027e+00 -1.29051714e-01 -4.11281545e+00 ERR 13 -7.23071932e-02 -3.04805502e+00 7.06507683e-01 | -7.23152593e-02 -3.04805437e+00 7.06501217e-01 ERR 14 2.56130620e+00 -7.51037714e+00 2.35977678e+00 | 2.56130313e+00 -7.51037430e+00 2.35977953e+00 ERR 15 -1.91487746e+00 7.04752912e+00 7.51644746e+00 | -1.91487977e+00 7.04752313e+00 7.51646376e+00 ERR 16 -8.31339699e+00 -7.73670181e+00 -1.36806029e+01 | -8.31338942e+00 -7.73667639e+00 -1.36805695e+01 ERR 17 -6.14405858e+01 -6.41780154e+01 -2.62506610e+01 | -6.14405832e+01 -6.41780054e+01 -2.62506468e+01 ERR 18 -1.23272147e+02 1.09750791e+02 -5.92061394e+00 | -1.23272130e+02 1.09750806e+02 -5.92059128e+00 ERR 19 -9.34884410e+00 -9.19571846e+01 8.03525805e+01 | -9.34886058e+00 -9.19572085e+01 8.03525650e+01 ERR 20 6.67939814e+00 -1.21839313e+00 -6.14429578e+00 | 6.67939414e+00 -1.21839700e+00 -6.14430448e+00 ERR 21 -7.11559282e+00 -3.18557229e+00 -8.26616541e+00 | -7.11559025e+00 -3.18556724e+00 -8.26616128e+00 ERR 22 8.36360113e-01 -8.64601972e+00 -8.44468161e+00 | 8.36344571e-01 -8.64599393e+00 -8.44467120e+00 ERR 23 2.85693626e+01 -3.91053647e+01 1.16405008e+01 | 2.85693974e+01 -3.91053840e+01 1.16405098e+01 ERR 24 -2.71921988e+01 4.46683343e+01 -9.88996005e+01 | -2.71922008e+01 4.46683498e+01 -9.88996754e+01 ERR 25 9.86957049e+00 4.22648098e+00 -1.34986168e+01 | 9.86956911e+00 4.22647971e+00 -1.34986175e+01 ERR 26 5.22195259e+01 -6.14776127e+01 -5.86038152e+01 | 5.22195242e+01 -6.14776073e+01 -5.86038195e+01 ERR 27 -1.21307137e+02 4.76917716e+01 -2.96940840e+01 | -1.21307129e+02 4.76917544e+01 -2.96941268e+01 ERR 28 -1.43544907e+02 5.75264867e+01 -1.97214663e+02 | -1.43544909e+02 5.75264968e+01 -1.97214695e+02 ERR 29 -1.51167427e+02 5.58655277e+01 8.39117485e+01 | -1.51167420e+02 5.58655242e+01 8.39117210e+01 ERR 30 2.18679004e+02 -7.13109320e+00 2.23936064e+02 | 2.18678989e+02 -7.13111324e+00 2.23936079e+02 ERR 31 1.46884273e+02 -9.06480799e+01 -1.82390648e+01 | 1.46884268e+02 -9.06480759e+01 -1.82390866e+01 ERR 32 -2.25725682e+00 -5.28104338e-01 -2.65910974e+00 | -2.25725384e+00 -5.28105696e-01 -2.65912095e+00 ERR 33 -9.48519836e+00 -4.85128433e+00 3.45991840e+01 | -9.48520421e+00 -4.85128307e+00 3.45992415e+01 ERR 34 8.70196472e+00 -1.63852202e+00 3.69105292e+00 | 8.70196580e+00 -1.63851336e+00 3.69104766e+00 ERR 35 -8.45386602e+00 -1.96399493e+01 1.93679512e+00 | -8.45387355e+00 -1.96399419e+01 1.93681350e+00 ERR 36 -4.76170857e+00 -7.17659608e+00 9.63673009e+00 | -4.76174173e+00 -7.17658382e+00 9.63669704e+00 ERR 37 1.47656345e+01 3.78106403e+01 -1.22372204e+01 | 1.47656394e+01 3.78106530e+01 -1.22371915e+01 ERR 38 -2.06636617e+00 -3.09892513e+01 2.39758979e+01 | -2.06635964e+00 -3.09892535e+01 2.39758996e+01 ERR 39 -1.01788285e+00 -2.17734373e+00 -1.30366741e+00 | -1.01787891e+00 -2.17734238e+00 -1.30366619e+00 ERR 40 -1.27298461e+01 -3.77546156e+00 1.74458667e+00 | -1.27298497e+01 -3.77545152e+00 1.74455563e+00 ERR 41 4.68706495e+01 7.99466084e+01 1.46182587e+02 | 4.68706626e+01 7.99465932e+01 1.46182657e+02 ERR 42 1.86633923e+01 1.23964836e+01 1.87013184e-01 | 1.86633907e+01 1.23964973e+01 1.87013128e-01 ERR 43 1.35261635e+02 -1.82679679e-01 -1.27207810e+02 | 1.35261621e+02 -1.82693276e-01 -1.27207785e+02 ERR 44 4.89951324e+00 -1.29050863e-01 -4.11278517e+00 | 4.89950027e+00 -1.29051714e-01 -4.11281545e+00 ERR 45 -7.23070307e-02 -3.04805536e+00 7.06507445e-01 | -7.23152593e-02 -3.04805437e+00 7.06501217e-01 ERR 46 2.56131051e+00 -7.51037783e+00 2.35977517e+00 | 2.56130313e+00 -7.51037430e+00 2.35977953e+00 ERR 47 -1.91489709e+00 7.04753209e+00 7.51645035e+00 | -1.91487977e+00 7.04752313e+00 7.51646376e+00 ERR 48 -8.31338790e+00 -7.73670585e+00 -1.36806033e+01 | -8.31338942e+00 -7.73667639e+00 -1.36805695e+01 ERR 49 -6.14405851e+01 -6.41780152e+01 -2.62506607e+01 | -6.14405832e+01 -6.41780054e+01 -2.62506468e+01 ERR 50 -1.23272135e+02 1.09750790e+02 -5.92061367e+00 | -1.23272130e+02 1.09750806e+02 -5.92059128e+00 ERR 51 -9.34885550e+00 -9.19571784e+01 8.03525792e+01 | -9.34886058e+00 -9.19572085e+01 8.03525650e+01 ERR 52 6.67939417e+00 -1.21839340e+00 -6.14429529e+00 | 6.67939414e+00 -1.21839700e+00 -6.14430448e+00 ERR 53 -7.11559314e+00 -3.18557302e+00 -8.26616596e+00 | -7.11559025e+00 -3.18556724e+00 -8.26616128e+00 ERR 54 8.36376770e-01 -8.64601521e+00 -8.44468155e+00 | 8.36344571e-01 -8.64599393e+00 -8.44467120e+00 ERR 55 2.85693344e+01 -3.91053644e+01 1.16405008e+01 | 2.85693974e+01 -3.91053840e+01 1.16405098e+01 ERR 56 -2.71922051e+01 4.46683353e+01 -9.88995986e+01 | -2.71922008e+01 4.46683498e+01 -9.88996754e+01 ERR 57 9.86956962e+00 4.22648019e+00 -1.34986160e+01 | 9.86956911e+00 4.22647971e+00 -1.34986175e+01 ERR 58 5.22195271e+01 -6.14776126e+01 -5.86038155e+01 | 5.22195242e+01 -6.14776073e+01 -5.86038195e+01 ERR 59 -1.21307138e+02 4.76917685e+01 -2.96940842e+01 | -1.21307129e+02 4.76917544e+01 -2.96941268e+01 ERR 60 -1.43544918e+02 5.75264875e+01 -1.97214662e+02 | -1.43544909e+02 5.75264968e+01 -1.97214695e+02 ERR 61 -1.51167435e+02 5.58655306e+01 8.39117498e+01 | -1.51167420e+02 5.58655242e+01 8.39117210e+01 ERR 62 2.18679019e+02 -7.13109396e+00 2.23936064e+02 | 2.18678989e+02 -7.13111324e+00 2.23936079e+02 ERR 63 1.46884256e+02 -9.06480778e+01 -1.82390642e+01 | 1.46884268e+02 -9.06480759e+01 -1.82390866e+01 ERR 64 -2.25725975e+00 -5.28099249e-01 -2.65910797e+00 | -2.25725384e+00 -5.28105696e-01 -2.65912095e+00 ERR 65 -9.48518173e+00 -4.85129657e+00 3.45991768e+01 | -9.48520421e+00 -4.85128307e+00 3.45992415e+01 ERR 66 8.70194326e+00 -1.63849347e+00 3.69105332e+00 | 8.70196580e+00 -1.63851336e+00 3.69104766e+00 ERR 67 -8.45386128e+00 -1.96399559e+01 1.93679149e+00 | -8.45387355e+00 -1.96399419e+01 1.93681350e+00 ERR 68 -4.76173366e+00 -7.17657016e+00 9.63673452e+00 | -4.76174173e+00 -7.17658382e+00 9.63669704e+00 ERR 69 1.47656427e+01 3.78106216e+01 -1.22372271e+01 | 1.47656394e+01 3.78106530e+01 -1.22371915e+01 ERR 70 -2.06636501e+00 -3.09892545e+01 2.39758977e+01 | -2.06635964e+00 -3.09892535e+01 2.39758996e+01 ERR 71 -1.01787904e+00 -2.17734760e+00 -1.30366828e+00 | -1.01787891e+00 -2.17734238e+00 -1.30366619e+00 ERR 72 -1.27298630e+01 -3.77545221e+00 1.74460115e+00 | -1.27298497e+01 -3.77545152e+00 1.74455563e+00 ERR 73 4.68706773e+01 7.99466245e+01 1.46182579e+02 | 4.68706626e+01 7.99465932e+01 1.46182657e+02 ERR 74 1.86633688e+01 1.23964857e+01 1.87023468e-01 | 1.86633907e+01 1.23964973e+01 1.87013128e-01 ERR 75 1.35261639e+02 -1.82670931e-01 -1.27207814e+02 | 1.35261621e+02 -1.82693276e-01 -1.27207785e+02 ERR 76 4.89950324e+00 -1.29049820e-01 -4.11277927e+00 | 4.89950027e+00 -1.29051714e-01 -4.11281545e+00 ERR 77 -7.23073289e-02 -3.04805659e+00 7.06508111e-01 | -7.23152593e-02 -3.04805437e+00 7.06501217e-01 ERR 78 2.56130731e+00 -7.51037682e+00 2.35977688e+00 | 2.56130313e+00 -7.51037430e+00 2.35977953e+00 ERR 79 -1.91488044e+00 7.04754338e+00 7.51644346e+00 | -1.91487977e+00 7.04752313e+00 7.51646376e+00 ERR 80 -8.31339412e+00 -7.73667186e+00 -1.36806086e+01 | -8.31338942e+00 -7.73667639e+00 -1.36805695e+01 ERR 81 -6.14405860e+01 -6.41780164e+01 -2.62506632e+01 | -6.14405832e+01 -6.41780054e+01 -2.62506468e+01 ERR 82 -1.23272146e+02 1.09750804e+02 -5.92061609e+00 | -1.23272130e+02 1.09750806e+02 -5.92059128e+00 ERR 83 -9.34884889e+00 -9.19572122e+01 8.03525950e+01 | -9.34886058e+00 -9.19572085e+01 8.03525650e+01 ERR 84 6.67939832e+00 -1.21839820e+00 -6.14429489e+00 | 6.67939414e+00 -1.21839700e+00 -6.14430448e+00 ERR 85 -7.11559341e+00 -3.18557322e+00 -8.26616625e+00 | -7.11559025e+00 -3.18556724e+00 -8.26616128e+00 ERR 86 8.36356984e-01 -8.64598507e+00 -8.44468861e+00 | 8.36344571e-01 -8.64599393e+00 -8.44467120e+00 ERR 87 2.85693611e+01 -3.91053892e+01 1.16405143e+01 | 2.85693974e+01 -3.91053840e+01 1.16405098e+01 ERR 88 -2.71922011e+01 4.46683275e+01 -9.88995973e+01 | -2.71922008e+01 4.46683498e+01 -9.88996754e+01 ERR 89 9.86957054e+00 4.22648249e+00 -1.34986175e+01 | 9.86956911e+00 4.22647971e+00 -1.34986175e+01 ERR 90 5.22195263e+01 -6.14776127e+01 -5.86038153e+01 | 5.22195242e+01 -6.14776073e+01 -5.86038195e+01 ERR 91 -1.21307138e+02 4.76917791e+01 -2.96940804e+01 | -1.21307129e+02 4.76917544e+01 -2.96941268e+01 ERR 92 -1.43544907e+02 5.75264837e+01 -1.97214662e+02 | -1.43544909e+02 5.75264968e+01 -1.97214695e+02 ERR 93 -1.51167429e+02 5.58655382e+01 8.39117484e+01 | -1.51167420e+02 5.58655242e+01 8.39117210e+01 ERR 94 2.18679005e+02 -7.13108322e+00 2.23936055e+02 | 2.18678989e+02 -7.13111324e+00 2.23936079e+02 ERR 95 1.46884272e+02 -9.06480689e+01 -1.82390634e+01 | 1.46884268e+02 -9.06480759e+01 -1.82390866e+01 ERR 96 -2.25725745e+00 -5.28098914e-01 -2.65910908e+00 | -2.25725384e+00 -5.28105696e-01 -2.65912095e+00 ERR 97 -9.48519638e+00 -4.85129797e+00 3.45991786e+01 | -9.48520421e+00 -4.85128307e+00 3.45992415e+01 ERR 98 8.70196371e+00 -1.63849289e+00 3.69104983e+00 | 8.70196580e+00 -1.63851336e+00 3.69104766e+00 ERR 99 -8.45386418e+00 -1.96399565e+01 1.93679277e+00 | -8.45387355e+00 -1.96399419e+01 1.93681350e+00 ERR 100 -4.76170682e+00 -7.17657355e+00 9.63673261e+00 | -4.76174173e+00 -7.17658382e+00 9.63669704e+00 ERR 101 1.47656335e+01 3.78106240e+01 -1.22372257e+01 | 1.47656394e+01 3.78106530e+01 -1.22371915e+01 ERR 102 -2.06636642e+00 -3.09892541e+01 2.39758981e+01 | -2.06635964e+00 -3.09892535e+01 2.39758996e+01 ERR 103 -1.01788279e+00 -2.17734766e+00 -1.30366747e+00 | -1.01787891e+00 -2.17734238e+00 -1.30366619e+00 ERR 104 -1.27298507e+01 -3.77545007e+00 1.74459943e+00 | -1.27298497e+01 -3.77545152e+00 1.74455563e+00 ERR 105 4.68706520e+01 7.99466234e+01 1.46182582e+02 | 4.68706626e+01 7.99465932e+01 1.46182657e+02 ERR 106 1.86633880e+01 1.23964882e+01 1.87019440e-01 | 1.86633907e+01 1.23964973e+01 1.87013128e-01 ERR 107 1.35261636e+02 -1.82670532e-01 -1.27207814e+02 | 1.35261621e+02 -1.82693276e-01 -1.27207785e+02 ERR 108 4.89951166e+00 -1.29048749e-01 -4.11278051e+00 | 4.89950027e+00 -1.29051714e-01 -4.11281545e+00 ERR 109 -7.23073762e-02 -3.04805626e+00 7.06507925e-01 | -7.23152593e-02 -3.04805437e+00 7.06501217e-01 ERR 110 2.56131070e+00 -7.51037655e+00 2.35977583e+00 | 2.56130313e+00 -7.51037430e+00 2.35977953e+00 ERR 111 -1.91489516e+00 7.04754093e+00 7.51644639e+00 | -1.91487977e+00 7.04752313e+00 7.51646376e+00 ERR 112 -8.31339097e+00 -7.73666795e+00 -1.36806092e+01 | -8.31338942e+00 -7.73667639e+00 -1.36805695e+01 ERR 113 -6.14405854e+01 -6.41780155e+01 -2.62506623e+01 | -6.14405832e+01 -6.41780054e+01 -2.62506468e+01 ERR 114 -1.23272136e+02 1.09750804e+02 -5.92061523e+00 | -1.23272130e+02 1.09750806e+02 -5.92059128e+00 ERR 115 -9.34885061e+00 -9.19572149e+01 8.03525941e+01 | -9.34886058e+00 -9.19572085e+01 8.03525650e+01 ERR 116 6.67939417e+00 -1.21839797e+00 -6.14429427e+00 | 6.67939414e+00 -1.21839700e+00 -6.14430448e+00 ERR 117 -7.11559344e+00 -3.18557348e+00 -8.26616645e+00 | -7.11559025e+00 -3.18556724e+00 -8.26616128e+00 ERR 118 8.36379270e-01 -8.64598992e+00 -8.44468846e+00 | 8.36344571e-01 -8.64599393e+00 -8.44467120e+00 ERR 119 2.85693367e+01 -3.91053897e+01 1.16405139e+01 | 2.85693974e+01 -3.91053840e+01 1.16405098e+01 ERR 120 -2.71922028e+01 4.46683262e+01 -9.88995961e+01 | -2.71922008e+01 4.46683498e+01 -9.88996754e+01 ERR 121 9.86956985e+00 4.22648208e+00 -1.34986171e+01 | 9.86956911e+00 4.22647971e+00 -1.34986175e+01 ERR 122 5.22195270e+01 -6.14776124e+01 -5.86038155e+01 | 5.22195242e+01 -6.14776073e+01 -5.86038195e+01 ERR 123 -1.21307141e+02 4.76917801e+01 -2.96940804e+01 | -1.21307129e+02 4.76917544e+01 -2.96941268e+01 ERR 124 -1.43544916e+02 5.75264826e+01 -1.97214661e+02 | -1.43544909e+02 5.75264968e+01 -1.97214695e+02 ERR 125 -1.51167434e+02 5.58655369e+01 8.39117495e+01 | -1.51167420e+02 5.58655242e+01 8.39117210e+01 ERR 126 2.18679019e+02 -7.13108207e+00 2.23936054e+02 | 2.18678989e+02 -7.13111324e+00 2.23936079e+02 ERR 127 1.46884258e+02 -9.06480710e+01 -1.82390629e+01 | 1.46884268e+02 -9.06480759e+01 -1.82390866e+01 ERR 128 -2.25725962e+00 -5.28102648e-01 -2.65911062e+00 | -2.25725384e+00 -5.28105696e-01 -2.65912095e+00 ERR 129 -9.48517953e+00 -4.85128444e+00 3.45991859e+01 | -9.48520421e+00 -4.85128307e+00 3.45992415e+01 ERR 130 8.70194221e+00 -1.63851141e+00 3.69106303e+00 | 8.70196580e+00 -1.63851336e+00 3.69104766e+00 ERR 131 -8.45386047e+00 -1.96399512e+01 1.93678996e+00 | -8.45387355e+00 -1.96399419e+01 1.93681350e+00 ERR 132 -4.76173398e+00 -7.17659625e+00 9.63671428e+00 | -4.76174173e+00 -7.17658382e+00 9.63669704e+00 ERR 133 1.47656423e+01 3.78106410e+01 -1.22372190e+01 | 1.47656394e+01 3.78106530e+01 -1.22371915e+01 ERR 134 -2.06636539e+00 -3.09892516e+01 2.39758974e+01 | -2.06635964e+00 -3.09892535e+01 2.39758996e+01 ERR 135 -1.01787821e+00 -2.17734430e+00 -1.30366935e+00 | -1.01787891e+00 -2.17734238e+00 -1.30366619e+00 ERR 136 -1.27298628e+01 -3.77546483e+00 1.74458808e+00 | -1.27298497e+01 -3.77545152e+00 1.74455563e+00 ERR 137 4.68706760e+01 7.99466138e+01 1.46182595e+02 | 4.68706626e+01 7.99465932e+01 1.46182657e+02 ERR 138 1.86633645e+01 1.23964798e+01 1.87031327e-01 | 1.86633907e+01 1.23964973e+01 1.87013128e-01 ERR 139 1.35261638e+02 -1.82673358e-01 -1.27207819e+02 | 1.35261621e+02 -1.82693276e-01 -1.27207785e+02 ERR 140 4.89950160e+00 -1.29051648e-01 -4.11278470e+00 | 4.89950027e+00 -1.29051714e-01 -4.11281545e+00 ERR 141 -7.23070220e-02 -3.04805561e+00 7.06507296e-01 | -7.23152593e-02 -3.04805437e+00 7.06501217e-01 ERR 142 2.56130609e+00 -7.51037848e+00 2.35977937e+00 | 2.56130313e+00 -7.51037430e+00 2.35977953e+00 ERR 143 -1.91487735e+00 7.04753625e+00 7.51644013e+00 | -1.91487977e+00 7.04752313e+00 7.51646376e+00 ERR 144 -8.31339954e+00 -7.73669029e+00 -1.36805809e+01 | -8.31338942e+00 -7.73667639e+00 -1.36805695e+01 ERR 145 -6.14405859e+01 -6.41780154e+01 -2.62506607e+01 | -6.14405832e+01 -6.41780054e+01 -2.62506468e+01 ERR 146 -1.23272148e+02 1.09750794e+02 -5.92060071e+00 | -1.23272130e+02 1.09750806e+02 -5.92059128e+00 ERR 147 -9.34883891e+00 -9.19571923e+01 8.03525608e+01 | -9.34886058e+00 -9.19572085e+01 8.03525650e+01 ERR 148 6.67939823e+00 -1.21839508e+00 -6.14429864e+00 | 6.67939414e+00 -1.21839700e+00 -6.14430448e+00 ERR 149 -7.11559290e+00 -3.18557247e+00 -8.26616541e+00 | -7.11559025e+00 -3.18556724e+00 -8.26616128e+00 ERR 150 8.36364569e-01 -8.64601421e+00 -8.44465659e+00 | 8.36344571e-01 -8.64599393e+00 -8.44467120e+00 ERR 151 2.85693612e+01 -3.91053699e+01 1.16404857e+01 | 2.85693974e+01 -3.91053840e+01 1.16405098e+01 ERR 152 -2.71921960e+01 4.46683346e+01 -9.88996177e+01 | -2.71922008e+01 4.46683498e+01 -9.88996754e+01 ERR 153 9.86957054e+00 4.22648117e+00 -1.34986176e+01 | 9.86956911e+00 4.22647971e+00 -1.34986175e+01 ERR 154 5.22195259e+01 -6.14776127e+01 -5.86038142e+01 | 5.22195242e+01 -6.14776073e+01 -5.86038195e+01 ERR 155 -1.21307133e+02 4.76917734e+01 -2.96941062e+01 | -1.21307129e+02 4.76917544e+01 -2.96941268e+01 ERR 156 -1.43544907e+02 5.75264867e+01 -1.97214671e+02 | -1.43544909e+02 5.75264968e+01 -1.97214695e+02 ERR 157 -1.51167428e+02 5.58655318e+01 8.39117364e+01 | -1.51167420e+02 5.58655242e+01 8.39117210e+01 ERR 158 2.18679008e+02 -7.13109091e+00 2.23936080e+02 | 2.18678989e+02 -7.13111324e+00 2.23936079e+02 ERR 159 1.46884273e+02 -9.06480774e+01 -1.82390803e+01 | 1.46884268e+02 -9.06480759e+01 -1.82390866e+01 ERR 160 -2.25725725e+00 -5.28103536e-01 -2.65911112e+00 | -2.25725384e+00 -5.28105696e-01 -2.65912095e+00 ERR 161 -9.48519708e+00 -4.85128315e+00 3.45991837e+01 | -9.48520421e+00 -4.85128307e+00 3.45992415e+01 ERR 162 8.70196490e+00 -1.63851213e+00 3.69106672e+00 | 8.70196580e+00 -1.63851336e+00 3.69104766e+00 ERR 163 -8.45386592e+00 -1.96399498e+01 1.93679035e+00 | -8.45387355e+00 -1.96399419e+01 1.93681350e+00 ERR 164 -4.76170732e+00 -7.17659284e+00 9.63671740e+00 | -4.76174173e+00 -7.17658382e+00 9.63669704e+00 ERR 165 1.47656324e+01 3.78106388e+01 -1.22372207e+01 | 1.47656394e+01 3.78106530e+01 -1.22371915e+01 ERR 166 -2.06636635e+00 -3.09892523e+01 2.39758973e+01 | -2.06635964e+00 -3.09892535e+01 2.39758996e+01 ERR 167 -1.01788275e+00 -2.17734429e+00 -1.30366987e+00 | -1.01787891e+00 -2.17734238e+00 -1.30366619e+00 ERR 168 -1.27298494e+01 -3.77546704e+00 1.74458908e+00 | -1.27298497e+01 -3.77545152e+00 1.74455563e+00 ERR 169 4.68706507e+01 7.99466147e+01 1.46182590e+02 | 4.68706626e+01 7.99465932e+01 1.46182657e+02 ERR 170 1.86633915e+01 1.23964775e+01 1.87034242e-01 | 1.86633907e+01 1.23964973e+01 1.87013128e-01 ERR 171 1.35261635e+02 -1.82675081e-01 -1.27207819e+02 | 1.35261621e+02 -1.82693276e-01 -1.27207785e+02 ERR 172 4.89951338e+00 -1.29052968e-01 -4.11278301e+00 | 4.89950027e+00 -1.29051714e-01 -4.11281545e+00 ERR 173 -7.23062681e-02 -3.04805595e+00 7.06507281e-01 | -7.23152593e-02 -3.04805437e+00 7.06501217e-01 ERR 174 2.56131065e+00 -7.51037911e+00 2.35977932e+00 | 2.56130313e+00 -7.51037430e+00 2.35977953e+00 ERR 175 -1.91489679e+00 7.04753906e+00 7.51643689e+00 | -1.91487977e+00 7.04752313e+00 7.51646376e+00 ERR 176 -8.31338481e+00 -7.73669435e+00 -1.36805796e+01 | -8.31338942e+00 -7.73667639e+00 -1.36805695e+01 ERR 177 -6.14405851e+01 -6.41780157e+01 -2.62506610e+01 | -6.14405832e+01 -6.41780054e+01 -2.62506468e+01 ERR 178 -1.23272134e+02 1.09750793e+02 -5.92060086e+00 | -1.23272130e+02 1.09750806e+02 -5.92059128e+00 ERR 179 -9.34886115e+00 -9.19571861e+01 8.03525599e+01 | -9.34886058e+00 -9.19572085e+01 8.03525650e+01 ERR 180 6.67939432e+00 -1.21839506e+00 -6.14429930e+00 | 6.67939414e+00 -1.21839700e+00 -6.14430448e+00 ERR 181 -7.11559332e+00 -3.18557331e+00 -8.26616601e+00 | -7.11559025e+00 -3.18556724e+00 -8.26616128e+00 ERR 182 8.36372579e-01 -8.64600949e+00 -8.44465612e+00 | 8.36344571e-01 -8.64599393e+00 -8.44467120e+00 ERR 183 2.85693368e+01 -3.91053706e+01 1.16404861e+01 | 2.85693974e+01 -3.91053840e+01 1.16405098e+01 ERR 184 -2.71922077e+01 4.46683357e+01 -9.88996171e+01 | -2.71922008e+01 4.46683498e+01 -9.88996754e+01 ERR 185 9.86956958e+00 4.22648074e+00 -1.34986173e+01 | 9.86956911e+00 4.22647971e+00 -1.34986175e+01 ERR 186 5.22195274e+01 -6.14776128e+01 -5.86038142e+01 | 5.22195242e+01 -6.14776073e+01 -5.86038195e+01 ERR 187 -1.21307144e+02 4.76917702e+01 -2.96941061e+01 | -1.21307129e+02 4.76917544e+01 -2.96941268e+01 ERR 188 -1.43544917e+02 5.75264877e+01 -1.97214673e+02 | -1.43544909e+02 5.75264968e+01 -1.97214695e+02 ERR 189 -1.51167434e+02 5.58655350e+01 8.39117357e+01 | -1.51167420e+02 5.58655242e+01 8.39117210e+01 ERR 190 2.18679015e+02 -7.13109190e+00 2.23936081e+02 | 2.18678989e+02 -7.13111324e+00 2.23936079e+02 ERR 191 1.46884257e+02 -9.06480746e+01 -1.82390806e+01 | 1.46884268e+02 -9.06480759e+01 -1.82390866e+01 ERR 192 -2.25725892e+00 -5.28100813e-01 -2.65911176e+00 | -2.25725384e+00 -5.28105696e-01 -2.65912095e+00 ERR 193 -9.48518201e+00 -4.85129671e+00 3.45991917e+01 | -9.48520421e+00 -4.85128307e+00 3.45992415e+01 ERR 194 8.70194343e+00 -1.63850412e+00 3.69106617e+00 | 8.70196580e+00 -1.63851336e+00 3.69104766e+00 ERR 195 -8.45386197e+00 -1.96399545e+01 1.93679135e+00 | -8.45387355e+00 -1.96399419e+01 1.93681350e+00 ERR 196 -4.76173580e+00 -7.17657310e+00 9.63671157e+00 | -4.76174173e+00 -7.17658382e+00 9.63669704e+00 ERR 197 1.47656437e+01 3.78106229e+01 -1.22372138e+01 | 1.47656394e+01 3.78106530e+01 -1.22371915e+01 ERR 198 -2.06636523e+00 -3.09892531e+01 2.39758971e+01 | -2.06635964e+00 -3.09892535e+01 2.39758996e+01 ERR 199 -1.01787838e+00 -2.17734679e+00 -1.30366918e+00 | -1.01787891e+00 -2.17734238e+00 -1.30366619e+00 ERR 200 -1.27298586e+01 -3.77544670e+00 1.74457552e+00 | -1.27298497e+01 -3.77545152e+00 1.74455563e+00 ERR 201 4.68706747e+01 7.99466169e+01 1.46182604e+02 | 4.68706626e+01 7.99465932e+01 1.46182657e+02 ERR 202 1.86633691e+01 1.23964925e+01 1.87025426e-01 | 1.86633907e+01 1.23964973e+01 1.87013128e-01 ERR 203 1.35261638e+02 -1.82676745e-01 -1.27207817e+02 | 1.35261621e+02 -1.82693276e-01 -1.27207785e+02 ERR 204 4.89950308e+00 -1.29047168e-01 -4.11278841e+00 | 4.89950027e+00 -1.29051714e-01 -4.11281545e+00 ERR 205 -7.23072496e-02 -3.04805600e+00 7.06506642e-01 | -7.23152593e-02 -3.04805437e+00 7.06501217e-01 ERR 206 2.56130643e+00 -7.51037505e+00 2.35977783e+00 | 2.56130313e+00 -7.51037430e+00 2.35977953e+00 ERR 207 -1.91487982e+00 7.04753554e+00 7.51644359e+00 | -1.91487977e+00 7.04752313e+00 7.51646376e+00 ERR 208 -8.31339665e+00 -7.73668363e+00 -1.36805749e+01 | -8.31338942e+00 -7.73667639e+00 -1.36805695e+01 ERR 209 -6.14405857e+01 -6.41780146e+01 -2.62506600e+01 | -6.14405832e+01 -6.41780054e+01 -2.62506468e+01 ERR 210 -1.23272148e+02 1.09750800e+02 -5.92059838e+00 | -1.23272130e+02 1.09750806e+02 -5.92059128e+00 ERR 211 -9.34884370e+00 -9.19572045e+01 8.03525471e+01 | -9.34886058e+00 -9.19572085e+01 8.03525650e+01 ERR 212 6.67939840e+00 -1.21839680e+00 -6.14429944e+00 | 6.67939414e+00 -1.21839700e+00 -6.14430448e+00 ERR 213 -7.11559284e+00 -3.18557220e+00 -8.26616527e+00 | -7.11559025e+00 -3.18556724e+00 -8.26616128e+00 ERR 214 8.36361698e-01 -8.64599091e+00 -8.44464993e+00 | 8.36344571e-01 -8.64599393e+00 -8.44467120e+00 ERR 215 2.85693597e+01 -3.91053833e+01 1.16404733e+01 | 2.85693974e+01 -3.91053840e+01 1.16405098e+01 ERR 216 -2.71921983e+01 4.46683271e+01 -9.88996215e+01 | -2.71922008e+01 4.46683498e+01 -9.88996754e+01 ERR 217 9.86957046e+00 4.22648106e+00 -1.34986174e+01 | 9.86956911e+00 4.22647971e+00 -1.34986175e+01 ERR 218 5.22195262e+01 -6.14776127e+01 -5.86038136e+01 | 5.22195242e+01 -6.14776073e+01 -5.86038195e+01 ERR 219 -1.21307134e+02 4.76917776e+01 -2.96941103e+01 | -1.21307129e+02 4.76917544e+01 -2.96941268e+01 ERR 220 -1.43544908e+02 5.75264836e+01 -1.97214674e+02 | -1.43544909e+02 5.75264968e+01 -1.97214695e+02 ERR 221 -1.51167430e+02 5.58655329e+01 8.39117370e+01 | -1.51167420e+02 5.58655242e+01 8.39117210e+01 ERR 222 2.18679008e+02 -7.13108546e+00 2.23936090e+02 | 2.18678989e+02 -7.13111324e+00 2.23936079e+02 ERR 223 1.46884272e+02 -9.06480717e+01 -1.82390814e+01 | 1.46884268e+02 -9.06480759e+01 -1.82390866e+01 ERR 224 -2.25725766e+00 -5.28100504e-01 -2.65911242e+00 | -2.25725384e+00 -5.28105696e-01 -2.65912095e+00 ERR 225 -9.48519455e+00 -4.85129775e+00 3.45991889e+01 | -9.48520421e+00 -4.85128307e+00 3.45992415e+01 ERR 226 8.70196400e+00 -1.63850344e+00 3.69106970e+00 | 8.70196580e+00 -1.63851336e+00 3.69104766e+00 ERR 227 -8.45386485e+00 -1.96399550e+01 1.93679135e+00 | -8.45387355e+00 -1.96399419e+01 1.93681350e+00 ERR 228 -4.76170596e+00 -7.17657652e+00 9.63671474e+00 | -4.76174173e+00 -7.17658382e+00 9.63669704e+00 ERR 229 1.47656306e+01 3.78106254e+01 -1.22372154e+01 | 1.47656394e+01 3.78106530e+01 -1.22371915e+01 ERR 230 -2.06636686e+00 -3.09892527e+01 2.39758970e+01 | -2.06635964e+00 -3.09892535e+01 2.39758996e+01 ERR 231 -1.01788200e+00 -2.17734681e+00 -1.30366990e+00 | -1.01787891e+00 -2.17734238e+00 -1.30366619e+00 ERR 232 -1.27298530e+01 -3.77544474e+00 1.74457682e+00 | -1.27298497e+01 -3.77545152e+00 1.74455563e+00 ERR 233 4.68706540e+01 7.99466154e+01 1.46182600e+02 | 4.68706626e+01 7.99465932e+01 1.46182657e+02 ERR 234 1.86633873e+01 1.23964949e+01 1.87028820e-01 | 1.86633907e+01 1.23964973e+01 1.87013128e-01 ERR 235 1.35261635e+02 -1.82676389e-01 -1.27207817e+02 | 1.35261621e+02 -1.82693276e-01 -1.27207785e+02 ERR 236 4.89951153e+00 -1.29045934e-01 -4.11278703e+00 | 4.89950027e+00 -1.29051714e-01 -4.11281545e+00 ERR 237 -7.23067055e-02 -3.04805568e+00 7.06506678e-01 | -7.23152593e-02 -3.04805437e+00 7.06501217e-01 ERR 238 2.56131008e+00 -7.51037471e+00 2.35977833e+00 | 2.56130313e+00 -7.51037430e+00 2.35977953e+00 ERR 239 -1.91489436e+00 7.04753292e+00 7.51644040e+00 | -1.91487977e+00 7.04752313e+00 7.51646376e+00 ERR 240 -8.31338786e+00 -7.73667973e+00 -1.36805738e+01 | -8.31338942e+00 -7.73667639e+00 -1.36805695e+01 ERR 241 -6.14405851e+01 -6.41780144e+01 -2.62506597e+01 | -6.14405832e+01 -6.41780054e+01 -2.62506468e+01 ERR 242 -1.23272135e+02 1.09750801e+02 -5.92059793e+00 | -1.23272130e+02 1.09750806e+02 -5.92059128e+00 ERR 243 -9.34885627e+00 -9.19572072e+01 8.03525467e+01 | -9.34886058e+00 -9.19572085e+01 8.03525650e+01 ERR 244 6.67939430e+00 -1.21839629e+00 -6.14429996e+00 | 6.67939414e+00 -1.21839700e+00 -6.14430448e+00 ERR 245 -7.11559298e+00 -3.18557257e+00 -8.26616551e+00 | -7.11559025e+00 -3.18556724e+00 -8.26616128e+00 ERR 246 8.36375336e-01 -8.64599554e+00 -8.44464938e+00 | 8.36344571e-01 -8.64599393e+00 -8.44467120e+00 ERR 247 2.85693392e+01 -3.91053846e+01 1.16404734e+01 | 2.85693974e+01 -3.91053840e+01 1.16405098e+01 ERR 248 -2.71922053e+01 4.46683258e+01 -9.88996216e+01 | -2.71922008e+01 4.46683498e+01 -9.88996754e+01 ERR 249 9.86956968e+00 4.22648101e+00 -1.34986176e+01 | 9.86956911e+00 4.22647971e+00 -1.34986175e+01 ERR 250 5.22195273e+01 -6.14776126e+01 -5.86038136e+01 | 5.22195242e+01 -6.14776073e+01 -5.86038195e+01 ERR 251 -1.21307145e+02 4.76917787e+01 -2.96941099e+01 | -1.21307129e+02 4.76917544e+01 -2.96941268e+01 ERR 252 -1.43544916e+02 5.75264827e+01 -1.97214675e+02 | -1.43544909e+02 5.75264968e+01 -1.97214695e+02 ERR 253 -1.51167433e+02 5.58655319e+01 8.39117362e+01 | -1.51167420e+02 5.58655242e+01 8.39117210e+01 ERR 254 2.18679014e+02 -7.13108453e+00 2.23936091e+02 | 2.18678989e+02 -7.13111324e+00 2.23936079e+02 ERR 255 1.46884259e+02 -9.06480731e+01 -1.82390816e+01 | 1.46884268e+02 -9.06480759e+01 -1.82390866e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ce Cl H Na O Si, PBC = TTF (Configuration in file "config-CeClHNaOSi-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)) = 1430.7893513638774 2^p V(r_1,...,r_N) = 1430.7893529687515 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 -9.38642198e+00 -4.13536789e+01 -3.29865739e+01 | -9.38642423e+00 -4.13536868e+01 -3.29865786e+01 ERR 1 1.07456512e+01 1.53277644e+01 -1.22000307e+01 | 1.07456531e+01 1.53277661e+01 -1.22000280e+01 ERR 2 5.21204664e+01 -1.28911951e+02 -6.04255264e+01 | 5.21204631e+01 -1.28911955e+02 -6.04255341e+01 ERR 3 -3.45056750e+01 4.05780101e+01 -6.59346550e+01 | -3.45056743e+01 4.05780117e+01 -6.59346506e+01 ERR 4 2.87353709e+00 -4.21380967e+00 -8.58698778e+00 | 2.87353846e+00 -4.21380775e+00 -8.58698497e+00 ERR 5 -1.37836458e+01 1.17597305e+01 -1.45655688e+01 | -1.37836453e+01 1.17597316e+01 -1.45655657e+01 ERR 6 1.23844993e+01 1.89180429e+00 1.35037251e+01 | 1.23844998e+01 1.89180523e+00 1.35037272e+01 ERR 7 -1.37881569e+00 5.34605035e-01 4.57248526e-01 | -1.37881544e+00 5.34604656e-01 4.57247605e-01 ERR 8 -7.77437667e-01 2.97436410e+00 -1.02933280e+01 | -7.77437084e-01 2.97436360e+00 -1.02933251e+01 ERR 9 -4.03118550e+00 6.11962632e+00 -6.98858705e+00 | -4.03118548e+00 6.11962638e+00 -6.98858638e+00 ERR 10 -5.59187076e-01 -1.60515504e+01 -1.81069230e+01 | -5.59188238e-01 -1.60515497e+01 -1.81069271e+01 ERR 11 4.38890291e-01 1.01490612e+00 -2.20046843e+00 | 4.38890542e-01 1.01490615e+00 -2.20046786e+00 ERR 12 -2.97130919e+00 -4.59019868e+00 -9.16068084e+00 | -2.97131019e+00 -4.59019807e+00 -9.16068211e+00 ERR 13 7.79517236e+00 2.27191447e+00 -1.15552615e+01 | 7.79517321e+00 2.27191336e+00 -1.15552590e+01 ERR 14 -3.09338961e+01 6.17810253e+00 -2.87976819e+01 | -3.09338965e+01 6.17810344e+00 -2.87976866e+01 ERR 15 4.86951754e+00 9.26187454e+00 1.00459214e+01 | 4.86951847e+00 9.26187352e+00 1.00459249e+01 ERR 16 1.53607942e+01 -1.11925959e+02 4.55750832e+01 | 1.53607935e+01 -1.11925960e+02 4.55750796e+01 ERR 17 3.79991077e+01 1.33424514e+02 3.74933407e+01 | 3.79991103e+01 1.33424516e+02 3.74933472e+01 ERR 18 1.12159667e+01 -2.77499333e+00 1.13442369e+01 | 1.12159665e+01 -2.77499426e+00 1.13442355e+01 ERR 19 2.27016740e+01 -9.42444733e+00 6.17282777e+01 | 2.27016737e+01 -9.42444769e+00 6.17282766e+01 ERR 20 -1.27416553e+00 -6.82042117e-01 1.10962766e+00 | -1.27416555e+00 -6.82041752e-01 1.10962899e+00 ERR 21 -7.64811956e+01 2.35180853e+01 -2.41975870e+01 | -7.64811951e+01 2.35180862e+01 -2.41975829e+01 ERR 22 -4.96279758e+01 2.19960752e+01 2.30856157e+01 | -4.96279779e+01 2.19960738e+01 2.30856146e+01 ERR 23 -2.60280416e+00 -6.55684965e+00 5.59361782e+00 | -2.60279982e+00 -6.55684655e+00 5.59362026e+00 ERR 24 2.68451029e+01 4.38107244e+01 2.12767606e+01 | 2.68451008e+01 4.38107252e+01 2.12767510e+01 ERR 25 1.38960158e+01 2.72142173e+01 4.11852081e+00 | 1.38960154e+01 2.72142184e+01 4.11851838e+00 ERR 26 5.62256606e+01 -3.51160235e+01 2.20922804e+01 | 5.62256595e+01 -3.51160236e+01 2.20922795e+01 ERR 27 5.37714111e+01 6.27181758e+01 2.04167642e+01 | 5.37714112e+01 6.27181755e+01 2.04167649e+01 ERR 28 -3.74500878e+00 4.51727490e+00 1.70179837e+00 | -3.74500870e+00 4.51727437e+00 1.70179826e+00 ERR 29 8.80425630e-01 2.79527115e+00 -1.80215949e+00 | 8.80425224e-01 2.79527052e+00 -1.80215728e+00 ERR 30 -9.33534143e+01 -5.86261821e+01 2.98326123e+01 | -9.33534162e+01 -5.86261825e+01 2.98326130e+01 ERR 31 -4.71175404e+00 2.32064986e+00 -1.57341150e+00 | -4.71175278e+00 2.32064882e+00 -1.57341108e+00 ERR 32 -9.38642696e+00 -4.13536788e+01 -3.29865696e+01 | -9.38642423e+00 -4.13536868e+01 -3.29865786e+01 ERR 33 1.07456548e+01 1.53277644e+01 -1.22000310e+01 | 1.07456531e+01 1.53277661e+01 -1.22000280e+01 ERR 34 5.21204603e+01 -1.28911951e+02 -6.04255262e+01 | 5.21204631e+01 -1.28911955e+02 -6.04255341e+01 ERR 35 -3.45056735e+01 4.05780098e+01 -6.59346552e+01 | -3.45056743e+01 4.05780117e+01 -6.59346506e+01 ERR 36 2.87354013e+00 -4.21380964e+00 -8.58698741e+00 | 2.87353846e+00 -4.21380775e+00 -8.58698497e+00 ERR 37 -1.37836452e+01 1.17597306e+01 -1.45655676e+01 | -1.37836453e+01 1.17597316e+01 -1.45655657e+01 ERR 38 1.23844994e+01 1.89180444e+00 1.35037252e+01 | 1.23844998e+01 1.89180523e+00 1.35037272e+01 ERR 39 -1.37881550e+00 5.34604949e-01 4.57248422e-01 | -1.37881544e+00 5.34604656e-01 4.57247605e-01 ERR 40 -7.77436605e-01 2.97436410e+00 -1.02933289e+01 | -7.77437084e-01 2.97436360e+00 -1.02933251e+01 ERR 41 -4.03118490e+00 6.11962641e+00 -6.98858704e+00 | -4.03118548e+00 6.11962638e+00 -6.98858638e+00 ERR 42 -5.59190211e-01 -1.60515504e+01 -1.81069228e+01 | -5.59188238e-01 -1.60515497e+01 -1.81069271e+01 ERR 43 4.38890452e-01 1.01490633e+00 -2.20046809e+00 | 4.38890542e-01 1.01490615e+00 -2.20046786e+00 ERR 44 -2.97131116e+00 -4.59019868e+00 -9.16068113e+00 | -2.97131019e+00 -4.59019807e+00 -9.16068211e+00 ERR 45 7.79517365e+00 2.27191445e+00 -1.15552608e+01 | 7.79517321e+00 2.27191336e+00 -1.15552590e+01 ERR 46 -3.09338983e+01 6.17810255e+00 -2.87976832e+01 | -3.09338965e+01 6.17810344e+00 -2.87976866e+01 ERR 47 4.86952012e+00 9.26187456e+00 1.00459214e+01 | 4.86951847e+00 9.26187352e+00 1.00459249e+01 ERR 48 1.53607932e+01 -1.11925959e+02 4.55750831e+01 | 1.53607935e+01 -1.11925960e+02 4.55750796e+01 ERR 49 3.79991130e+01 1.33424514e+02 3.74933411e+01 | 3.79991103e+01 1.33424516e+02 3.74933472e+01 ERR 50 1.12159641e+01 -2.77499336e+00 1.13442366e+01 | 1.12159665e+01 -2.77499426e+00 1.13442355e+01 ERR 51 2.27016731e+01 -9.42444748e+00 6.17282771e+01 | 2.27016737e+01 -9.42444769e+00 6.17282766e+01 ERR 52 -1.27416568e+00 -6.82042050e-01 1.10962759e+00 | -1.27416555e+00 -6.82041752e-01 1.10962899e+00 ERR 53 -7.64811943e+01 2.35180852e+01 -2.41975881e+01 | -7.64811951e+01 2.35180862e+01 -2.41975829e+01 ERR 54 -4.96279771e+01 2.19960753e+01 2.30856171e+01 | -4.96279779e+01 2.19960738e+01 2.30856146e+01 ERR 55 -2.60279602e+00 -6.55684960e+00 5.59361651e+00 | -2.60279982e+00 -6.55684655e+00 5.59362026e+00 ERR 56 2.68451004e+01 4.38107244e+01 2.12767603e+01 | 2.68451008e+01 4.38107252e+01 2.12767510e+01 ERR 57 1.38960139e+01 2.72142173e+01 4.11852075e+00 | 1.38960154e+01 2.72142184e+01 4.11851838e+00 ERR 58 5.62256572e+01 -3.51160234e+01 2.20922799e+01 | 5.62256595e+01 -3.51160236e+01 2.20922795e+01 ERR 59 5.37714116e+01 6.27181758e+01 2.04167646e+01 | 5.37714112e+01 6.27181755e+01 2.04167649e+01 ERR 60 -3.74500851e+00 4.51727480e+00 1.70179825e+00 | -3.74500870e+00 4.51727437e+00 1.70179826e+00 ERR 61 8.80425891e-01 2.79527118e+00 -1.80215995e+00 | 8.80425224e-01 2.79527052e+00 -1.80215728e+00 ERR 62 -9.33534161e+01 -5.86261823e+01 2.98326142e+01 | -9.33534162e+01 -5.86261825e+01 2.98326130e+01 ERR 63 -4.71175205e+00 2.32064983e+00 -1.57341203e+00 | -4.71175278e+00 2.32064882e+00 -1.57341108e+00 ERR 64 -9.38642192e+00 -4.13536913e+01 -3.29865756e+01 | -9.38642423e+00 -4.13536868e+01 -3.29865786e+01 ERR 65 1.07456514e+01 1.53277676e+01 -1.22000295e+01 | 1.07456531e+01 1.53277661e+01 -1.22000280e+01 ERR 66 5.21204667e+01 -1.28911958e+02 -6.04255268e+01 | 5.21204631e+01 -1.28911955e+02 -6.04255341e+01 ERR 67 -3.45056752e+01 4.05780128e+01 -6.59346547e+01 | -3.45056743e+01 4.05780117e+01 -6.59346506e+01 ERR 68 2.87353718e+00 -4.21380615e+00 -8.58698740e+00 | 2.87353846e+00 -4.21380775e+00 -8.58698497e+00 ERR 69 -1.37836460e+01 1.17597328e+01 -1.45655677e+01 | -1.37836453e+01 1.17597316e+01 -1.45655657e+01 ERR 70 1.23844992e+01 1.89180603e+00 1.35037252e+01 | 1.23844998e+01 1.89180523e+00 1.35037272e+01 ERR 71 -1.37881565e+00 5.34605003e-01 4.57248354e-01 | -1.37881544e+00 5.34604656e-01 4.57247605e-01 ERR 72 -7.77437618e-01 2.97436346e+00 -1.02933269e+01 | -7.77437084e-01 2.97436360e+00 -1.02933251e+01 ERR 73 -4.03118539e+00 6.11962554e+00 -6.98858705e+00 | -4.03118548e+00 6.11962638e+00 -6.98858638e+00 ERR 74 -5.59186703e-01 -1.60515497e+01 -1.81069239e+01 | -5.59188238e-01 -1.60515497e+01 -1.81069271e+01 ERR 75 4.38890206e-01 1.01490582e+00 -2.20046872e+00 | 4.38890542e-01 1.01490615e+00 -2.20046786e+00 ERR 76 -2.97130904e+00 -4.59019787e+00 -9.16068208e+00 | -2.97131019e+00 -4.59019807e+00 -9.16068211e+00 ERR 77 7.79517217e+00 2.27191213e+00 -1.15552610e+01 | 7.79517321e+00 2.27191336e+00 -1.15552590e+01 ERR 78 -3.09338967e+01 6.17810330e+00 -2.87976833e+01 | -3.09338965e+01 6.17810344e+00 -2.87976866e+01 ERR 79 4.86951768e+00 9.26187236e+00 1.00459213e+01 | 4.86951847e+00 9.26187352e+00 1.00459249e+01 ERR 80 1.53607941e+01 -1.11925962e+02 4.55750833e+01 | 1.53607935e+01 -1.11925960e+02 4.55750796e+01 ERR 81 3.79991079e+01 1.33424517e+02 3.74933397e+01 | 3.79991103e+01 1.33424516e+02 3.74933472e+01 ERR 82 1.12159668e+01 -2.77499610e+00 1.13442372e+01 | 1.12159665e+01 -2.77499426e+00 1.13442355e+01 ERR 83 2.27016740e+01 -9.42444853e+00 6.17282782e+01 | 2.27016737e+01 -9.42444769e+00 6.17282766e+01 ERR 84 -1.27416550e+00 -6.82042430e-01 1.10962764e+00 | -1.27416555e+00 -6.82041752e-01 1.10962899e+00 ERR 85 -7.64811960e+01 2.35180876e+01 -2.41975883e+01 | -7.64811951e+01 2.35180862e+01 -2.41975829e+01 ERR 86 -4.96279759e+01 2.19960714e+01 2.30856160e+01 | -4.96279779e+01 2.19960738e+01 2.30856146e+01 ERR 87 -2.60280410e+00 -6.55684362e+00 5.59361450e+00 | -2.60279982e+00 -6.55684655e+00 5.59362026e+00 ERR 88 2.68451032e+01 4.38107254e+01 2.12767611e+01 | 2.68451008e+01 4.38107252e+01 2.12767510e+01 ERR 89 1.38960159e+01 2.72142193e+01 4.11852095e+00 | 1.38960154e+01 2.72142184e+01 4.11851838e+00 ERR 90 5.62256609e+01 -3.51160229e+01 2.20922822e+01 | 5.62256595e+01 -3.51160236e+01 2.20922795e+01 ERR 91 5.37714111e+01 6.27181749e+01 2.04167638e+01 | 5.37714112e+01 6.27181755e+01 2.04167649e+01 ERR 92 -3.74500879e+00 4.51727462e+00 1.70179811e+00 | -3.74500870e+00 4.51727437e+00 1.70179826e+00 ERR 93 8.80425434e-01 2.79526915e+00 -1.80215986e+00 | 8.80425224e-01 2.79527052e+00 -1.80215728e+00 ERR 94 -9.33534146e+01 -5.86261812e+01 2.98326146e+01 | -9.33534162e+01 -5.86261825e+01 2.98326130e+01 ERR 95 -4.71175401e+00 2.32064791e+00 -1.57341226e+00 | -4.71175278e+00 2.32064882e+00 -1.57341108e+00 ERR 96 -9.38642691e+00 -4.13536911e+01 -3.29865713e+01 | -9.38642423e+00 -4.13536868e+01 -3.29865786e+01 ERR 97 1.07456550e+01 1.53277676e+01 -1.22000298e+01 | 1.07456531e+01 1.53277661e+01 -1.22000280e+01 ERR 98 5.21204605e+01 -1.28911958e+02 -6.04255266e+01 | 5.21204631e+01 -1.28911955e+02 -6.04255341e+01 ERR 99 -3.45056737e+01 4.05780125e+01 -6.59346549e+01 | -3.45056743e+01 4.05780117e+01 -6.59346506e+01 ERR 100 2.87354022e+00 -4.21380613e+00 -8.58698703e+00 | 2.87353846e+00 -4.21380775e+00 -8.58698497e+00 ERR 101 -1.37836454e+01 1.17597329e+01 -1.45655665e+01 | -1.37836453e+01 1.17597316e+01 -1.45655657e+01 ERR 102 1.23844993e+01 1.89180618e+00 1.35037252e+01 | 1.23844998e+01 1.89180523e+00 1.35037272e+01 ERR 103 -1.37881545e+00 5.34604918e-01 4.57248251e-01 | -1.37881544e+00 5.34604656e-01 4.57247605e-01 ERR 104 -7.77436557e-01 2.97436347e+00 -1.02933278e+01 | -7.77437084e-01 2.97436360e+00 -1.02933251e+01 ERR 105 -4.03118480e+00 6.11962564e+00 -6.98858704e+00 | -4.03118548e+00 6.11962638e+00 -6.98858638e+00 ERR 106 -5.59189842e-01 -1.60515497e+01 -1.81069236e+01 | -5.59188238e-01 -1.60515497e+01 -1.81069271e+01 ERR 107 4.38890367e-01 1.01490603e+00 -2.20046838e+00 | 4.38890542e-01 1.01490615e+00 -2.20046786e+00 ERR 108 -2.97131101e+00 -4.59019787e+00 -9.16068237e+00 | -2.97131019e+00 -4.59019807e+00 -9.16068211e+00 ERR 109 7.79517346e+00 2.27191211e+00 -1.15552603e+01 | 7.79517321e+00 2.27191336e+00 -1.15552590e+01 ERR 110 -3.09338989e+01 6.17810332e+00 -2.87976846e+01 | -3.09338965e+01 6.17810344e+00 -2.87976866e+01 ERR 111 4.86952026e+00 9.26187237e+00 1.00459214e+01 | 4.86951847e+00 9.26187352e+00 1.00459249e+01 ERR 112 1.53607931e+01 -1.11925962e+02 4.55750832e+01 | 1.53607935e+01 -1.11925960e+02 4.55750796e+01 ERR 113 3.79991132e+01 1.33424517e+02 3.74933401e+01 | 3.79991103e+01 1.33424516e+02 3.74933472e+01 ERR 114 1.12159642e+01 -2.77499613e+00 1.13442368e+01 | 1.12159665e+01 -2.77499426e+00 1.13442355e+01 ERR 115 2.27016732e+01 -9.42444868e+00 6.17282777e+01 | 2.27016737e+01 -9.42444769e+00 6.17282766e+01 ERR 116 -1.27416564e+00 -6.82042363e-01 1.10962757e+00 | -1.27416555e+00 -6.82041752e-01 1.10962899e+00 ERR 117 -7.64811947e+01 2.35180875e+01 -2.41975895e+01 | -7.64811951e+01 2.35180862e+01 -2.41975829e+01 ERR 118 -4.96279772e+01 2.19960714e+01 2.30856174e+01 | -4.96279779e+01 2.19960738e+01 2.30856146e+01 ERR 119 -2.60279595e+00 -6.55684358e+00 5.59361318e+00 | -2.60279982e+00 -6.55684655e+00 5.59362026e+00 ERR 120 2.68451007e+01 4.38107254e+01 2.12767608e+01 | 2.68451008e+01 4.38107252e+01 2.12767510e+01 ERR 121 1.38960141e+01 2.72142193e+01 4.11852089e+00 | 1.38960154e+01 2.72142184e+01 4.11851838e+00 ERR 122 5.62256575e+01 -3.51160228e+01 2.20922816e+01 | 5.62256595e+01 -3.51160236e+01 2.20922795e+01 ERR 123 5.37714116e+01 6.27181748e+01 2.04167642e+01 | 5.37714112e+01 6.27181755e+01 2.04167649e+01 ERR 124 -3.74500852e+00 4.51727451e+00 1.70179799e+00 | -3.74500870e+00 4.51727437e+00 1.70179826e+00 ERR 125 8.80425696e-01 2.79526918e+00 -1.80216032e+00 | 8.80425224e-01 2.79527052e+00 -1.80215728e+00 ERR 126 -9.33534164e+01 -5.86261814e+01 2.98326164e+01 | -9.33534162e+01 -5.86261825e+01 2.98326130e+01 ERR 127 -4.71175202e+00 2.32064788e+00 -1.57341278e+00 | -4.71175278e+00 2.32064882e+00 -1.57341108e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ce Cl H Na O Si, PBC = TFT (Configuration in file "config-CeClHNaOSi-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)) = 1258.8246877876245 2^p V(r_1,...,r_N) = 1258.8246905345873 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 2.99672469e+00 -3.56030024e+00 -1.18572844e-01 | 2.99672397e+00 -3.56029930e+00 -1.18573138e-01 ERR 1 -1.52945482e+01 2.27235657e+00 -1.03388598e+01 | -1.52945478e+01 2.27235583e+00 -1.03388584e+01 ERR 2 -2.99329270e+00 -1.25967226e+01 2.18819287e+00 | -2.99329077e+00 -1.25967220e+01 2.18819486e+00 ERR 3 -4.73016461e+00 -1.84982094e+01 -2.66764434e+01 | -4.73016371e+00 -1.84982093e+01 -2.66764449e+01 ERR 4 1.04597544e+00 -1.79324342e+01 -1.07019142e+01 | 1.04597698e+00 -1.79324356e+01 -1.07019136e+01 ERR 5 -6.06545611e-01 -5.16240771e+01 6.70144164e+01 | -6.06546241e-01 -5.16240767e+01 6.70144168e+01 ERR 6 -1.00114784e+00 -4.22363565e+00 2.10864476e-01 | -1.00114830e+00 -4.22363652e+00 2.10864899e-01 ERR 7 2.62506982e+01 -8.01138523e+00 2.44906986e+01 | 2.62506936e+01 -8.01138498e+00 2.44906921e+01 ERR 8 -3.89726703e+00 -7.92181891e+00 9.59553204e-01 | -3.89726785e+00 -7.92181836e+00 9.59553706e-01 ERR 9 1.42538569e+01 1.18713249e+01 1.44060602e+01 | 1.42538563e+01 1.18713285e+01 1.44060610e+01 ERR 10 -4.50692399e+00 1.11385481e+01 2.23955510e+00 | -4.50692398e+00 1.11385482e+01 2.23955578e+00 ERR 11 -2.10445436e+01 1.99828686e+01 -2.57749513e+01 | -2.10445407e+01 1.99828670e+01 -2.57749551e+01 ERR 12 5.42793057e+01 -4.17707596e+00 8.17689816e+01 | 5.42793052e+01 -4.17707611e+00 8.17689809e+01 ERR 13 -6.82182172e+00 3.79302348e+00 1.48044081e+00 | -6.82182004e+00 3.79302430e+00 1.48044046e+00 ERR 14 -2.76901319e-01 -1.64023636e+00 1.15143600e+00 | -2.76897044e-01 -1.64023487e+00 1.15144015e+00 ERR 15 4.05463732e+00 6.26866860e+00 -1.02060198e+01 | 4.05463675e+00 6.26866813e+00 -1.02060206e+01 ERR 16 -3.12123776e+01 -1.50630788e+01 -1.60165371e+01 | -3.12123774e+01 -1.50630791e+01 -1.60165388e+01 ERR 17 1.96182773e+00 1.95004589e+00 2.98438967e+00 | 1.96182771e+00 1.95004601e+00 2.98439055e+00 ERR 18 2.97670280e+01 -1.59542199e+01 1.92055482e+01 | 2.97670279e+01 -1.59542195e+01 1.92055461e+01 ERR 19 1.59411913e+01 -1.00365842e+01 1.31776990e+00 | 1.59411935e+01 -1.00365850e+01 1.31776889e+00 ERR 20 1.12632000e+00 -2.68670756e+00 2.84855559e+00 | 1.12631984e+00 -2.68670789e+00 2.84855615e+00 ERR 21 2.69281348e+00 -9.69964225e-01 -8.08178360e+00 | 2.69281504e+00 -9.69961563e-01 -8.08178334e+00 ERR 22 -4.66170159e+00 -2.21531221e+01 -1.01095513e+00 | -4.66169933e+00 -2.21531219e+01 -1.01095407e+00 ERR 23 -9.78660752e+00 -5.09153203e+00 7.72198627e-01 | -9.78660437e+00 -5.09153184e+00 7.72201043e-01 ERR 24 -8.37935164e+00 7.07075746e+00 8.24796602e+00 | -8.37935094e+00 7.07075688e+00 8.24796449e+00 ERR 25 -2.31778139e+01 6.23367918e+01 -1.33812037e+02 | -2.31778142e+01 6.23367914e+01 -1.33812036e+02 ERR 26 -7.10466115e+01 -1.58181546e+01 -4.20133187e+01 | -7.10466113e+01 -1.58181547e+01 -4.20133199e+01 ERR 27 -8.31567702e+01 3.30668846e+01 4.80073361e+01 | -8.31567684e+01 3.30668849e+01 4.80073350e+01 ERR 28 2.99249865e+00 -3.21122930e+01 -3.03023939e+01 | 2.99249731e+00 -3.21122933e+01 -3.03023955e+01 ERR 29 -3.76232016e+00 1.67577201e+00 3.97651759e+00 | -3.76231807e+00 1.67577163e+00 3.97651988e+00 ERR 30 4.05545744e+00 6.16514508e+01 -6.09556762e+01 | 4.05545484e+00 6.16514501e+01 -6.09556772e+01 ERR 31 1.34938363e+02 2.69930558e+01 9.27389887e+01 | 1.34938361e+02 2.69930557e+01 9.27389880e+01 32 2.99672545e+00 -3.56029973e+00 -1.18572867e-01 | 2.99672397e+00 -3.56029930e+00 -1.18573138e-01 ERR 33 -1.52945476e+01 2.27235565e+00 -1.03388601e+01 | -1.52945478e+01 2.27235583e+00 -1.03388584e+01 ERR 34 -2.99329273e+00 -1.25967235e+01 2.18819302e+00 | -2.99329077e+00 -1.25967220e+01 2.18819486e+00 ERR 35 -4.73016262e+00 -1.84982089e+01 -2.66764431e+01 | -4.73016371e+00 -1.84982093e+01 -2.66764449e+01 ERR 36 1.04597827e+00 -1.79324354e+01 -1.07019143e+01 | 1.04597698e+00 -1.79324356e+01 -1.07019136e+01 ERR 37 -6.06548394e-01 -5.16240772e+01 6.70144164e+01 | -6.06546241e-01 -5.16240767e+01 6.70144168e+01 ERR 38 -1.00114824e+00 -4.22363562e+00 2.10864478e-01 | -1.00114830e+00 -4.22363652e+00 2.10864899e-01 ERR 39 2.62506905e+01 -8.01138368e+00 2.44906990e+01 | 2.62506936e+01 -8.01138498e+00 2.44906921e+01 ERR 40 -3.89726836e+00 -7.92181860e+00 9.59553156e-01 | -3.89726785e+00 -7.92181836e+00 9.59553706e-01 ERR 41 1.42538558e+01 1.18713275e+01 1.44060603e+01 | 1.42538563e+01 1.18713285e+01 1.44060610e+01 ERR 42 -4.50692399e+00 1.11385482e+01 2.23955541e+00 | -4.50692398e+00 1.11385482e+01 2.23955578e+00 ERR 43 -2.10445386e+01 1.99828668e+01 -2.57749511e+01 | -2.10445407e+01 1.99828670e+01 -2.57749551e+01 ERR 44 5.42793045e+01 -4.17707608e+00 8.17689814e+01 | 5.42793052e+01 -4.17707611e+00 8.17689809e+01 ERR 45 -6.82181896e+00 3.79302346e+00 1.48044082e+00 | -6.82182004e+00 3.79302430e+00 1.48044046e+00 ERR 46 -2.76893247e-01 -1.64023609e+00 1.15143600e+00 | -2.76897044e-01 -1.64023487e+00 1.15144015e+00 ERR 47 4.05463627e+00 6.26866817e+00 -1.02060197e+01 | 4.05463675e+00 6.26866813e+00 -1.02060206e+01 ERR 48 -3.12123759e+01 -1.50630782e+01 -1.60165371e+01 | -3.12123774e+01 -1.50630791e+01 -1.60165388e+01 ERR 49 1.96182775e+00 1.95004580e+00 2.98438975e+00 | 1.96182771e+00 1.95004601e+00 2.98439055e+00 ERR 50 2.97670278e+01 -1.59542176e+01 1.92055478e+01 | 2.97670279e+01 -1.59542195e+01 1.92055461e+01 ERR 51 1.59411954e+01 -1.00365835e+01 1.31776964e+00 | 1.59411935e+01 -1.00365850e+01 1.31776889e+00 ERR 52 1.12631949e+00 -2.68670717e+00 2.84855538e+00 | 1.12631984e+00 -2.68670789e+00 2.84855615e+00 ERR 53 2.69281602e+00 -9.69964243e-01 -8.08178362e+00 | 2.69281504e+00 -9.69961563e-01 -8.08178334e+00 ERR 54 -4.66169719e+00 -2.21531222e+01 -1.01095510e+00 | -4.66169933e+00 -2.21531219e+01 -1.01095407e+00 ERR 55 -9.78660163e+00 -5.09153262e+00 7.72198826e-01 | -9.78660437e+00 -5.09153184e+00 7.72201043e-01 ERR 56 -8.37934987e+00 7.07075736e+00 8.24796614e+00 | -8.37935094e+00 7.07075688e+00 8.24796449e+00 ERR 57 -2.31778141e+01 6.23367916e+01 -1.33812036e+02 | -2.31778142e+01 6.23367914e+01 -1.33812036e+02 58 -7.10466112e+01 -1.58181547e+01 -4.20133191e+01 | -7.10466113e+01 -1.58181547e+01 -4.20133199e+01 ERR 59 -8.31567667e+01 3.30668831e+01 4.80073358e+01 | -8.31567684e+01 3.30668849e+01 4.80073350e+01 ERR 60 2.99249657e+00 -3.21122929e+01 -3.03023938e+01 | 2.99249731e+00 -3.21122933e+01 -3.03023955e+01 ERR 61 -3.76231567e+00 1.67577198e+00 3.97651757e+00 | -3.76231807e+00 1.67577163e+00 3.97651988e+00 ERR 62 4.05545339e+00 6.16514508e+01 -6.09556762e+01 | 4.05545484e+00 6.16514501e+01 -6.09556772e+01 ERR 63 1.34938360e+02 2.69930544e+01 9.27389885e+01 | 1.34938361e+02 2.69930557e+01 9.27389880e+01 ERR 64 2.99672457e+00 -3.56029946e+00 -1.18573191e-01 | 2.99672397e+00 -3.56029930e+00 -1.18573138e-01 ERR 65 -1.52945478e+01 2.27235545e+00 -1.03388575e+01 | -1.52945478e+01 2.27235583e+00 -1.03388584e+01 ERR 66 -2.99329258e+00 -1.25967231e+01 2.18819587e+00 | -2.99329077e+00 -1.25967220e+01 2.18819486e+00 ERR 67 -4.73016459e+00 -1.84982090e+01 -2.66764463e+01 | -4.73016371e+00 -1.84982093e+01 -2.66764449e+01 ERR 68 1.04597542e+00 -1.79324359e+01 -1.07019135e+01 | 1.04597698e+00 -1.79324356e+01 -1.07019136e+01 ERR 69 -6.06545257e-01 -5.16240763e+01 6.70144163e+01 | -6.06546241e-01 -5.16240767e+01 6.70144168e+01 ERR 70 -1.00114794e+00 -4.22363536e+00 2.10864182e-01 | -1.00114830e+00 -4.22363652e+00 2.10864899e-01 ERR 71 2.62506980e+01 -8.01138388e+00 2.44906877e+01 | 2.62506936e+01 -8.01138498e+00 2.44906921e+01 ERR 72 -3.89726722e+00 -7.92181847e+00 9.59553952e-01 | -3.89726785e+00 -7.92181836e+00 9.59553706e-01 ERR 73 1.42538570e+01 1.18713280e+01 1.44060615e+01 | 1.42538563e+01 1.18713285e+01 1.44060610e+01 ERR 74 -4.50692395e+00 1.11385482e+01 2.23955591e+00 | -4.50692398e+00 1.11385482e+01 2.23955578e+00 ERR 75 -2.10445434e+01 1.99828668e+01 -2.57749577e+01 | -2.10445407e+01 1.99828670e+01 -2.57749551e+01 ERR 76 5.42793058e+01 -4.17707613e+00 8.17689810e+01 | 5.42793052e+01 -4.17707611e+00 8.17689809e+01 77 -6.82182167e+00 3.79302488e+00 1.48044086e+00 | -6.82182004e+00 3.79302430e+00 1.48044046e+00 ERR 78 -2.76901446e-01 -1.64023567e+00 1.15144290e+00 | -2.76897044e-01 -1.64023487e+00 1.15144015e+00 ERR 79 4.05463722e+00 6.26866824e+00 -1.02060211e+01 | 4.05463675e+00 6.26866813e+00 -1.02060206e+01 ERR 80 -3.12123776e+01 -1.50630789e+01 -1.60165393e+01 | -3.12123774e+01 -1.50630791e+01 -1.60165388e+01 ERR 81 1.96182775e+00 1.95004598e+00 2.98439161e+00 | 1.96182771e+00 1.95004601e+00 2.98439055e+00 ERR 82 2.97670282e+01 -1.59542217e+01 1.92055442e+01 | 2.97670279e+01 -1.59542195e+01 1.92055461e+01 ERR 83 1.59411915e+01 -1.00365852e+01 1.31776633e+00 | 1.59411935e+01 -1.00365850e+01 1.31776889e+00 ERR 84 1.12631999e+00 -2.68670759e+00 2.84855492e+00 | 1.12631984e+00 -2.68670789e+00 2.84855615e+00 ERR 85 2.69281347e+00 -9.69964102e-01 -8.08178075e+00 | 2.69281504e+00 -9.69961563e-01 -8.08178334e+00 ERR 86 -4.66170148e+00 -2.21531208e+01 -1.01095215e+00 | -4.66169933e+00 -2.21531219e+01 -1.01095407e+00 ERR 87 -9.78660735e+00 -5.09153098e+00 7.72204435e-01 | -9.78660437e+00 -5.09153184e+00 7.72201043e-01 ERR 88 -8.37935165e+00 7.07075743e+00 8.24796340e+00 | -8.37935094e+00 7.07075688e+00 8.24796449e+00 ERR 89 -2.31778139e+01 6.23367919e+01 -1.33812037e+02 | -2.31778142e+01 6.23367914e+01 -1.33812036e+02 ERR 90 -7.10466115e+01 -1.58181545e+01 -4.20133198e+01 | -7.10466113e+01 -1.58181547e+01 -4.20133199e+01 91 -8.31567705e+01 3.30668866e+01 4.80073332e+01 | -8.31567684e+01 3.30668849e+01 4.80073350e+01 ERR 92 2.99249872e+00 -3.21122932e+01 -3.03023974e+01 | 2.99249731e+00 -3.21122933e+01 -3.03023955e+01 ERR 93 -3.76232020e+00 1.67577162e+00 3.97652253e+00 | -3.76231807e+00 1.67577163e+00 3.97651988e+00 ERR 94 4.05545725e+00 6.16514510e+01 -6.09556789e+01 | 4.05545484e+00 6.16514501e+01 -6.09556772e+01 ERR 95 1.34938363e+02 2.69930573e+01 9.27389862e+01 | 1.34938361e+02 2.69930557e+01 9.27389880e+01 ERR 96 2.99672534e+00 -3.56029896e+00 -1.18573217e-01 | 2.99672397e+00 -3.56029930e+00 -1.18573138e-01 ERR 97 -1.52945472e+01 2.27235453e+00 -1.03388577e+01 | -1.52945478e+01 2.27235583e+00 -1.03388584e+01 ERR 98 -2.99329262e+00 -1.25967241e+01 2.18819603e+00 | -2.99329077e+00 -1.25967220e+01 2.18819486e+00 ERR 99 -4.73016260e+00 -1.84982085e+01 -2.66764460e+01 | -4.73016371e+00 -1.84982093e+01 -2.66764449e+01 ERR 100 1.04597825e+00 -1.79324372e+01 -1.07019136e+01 | 1.04597698e+00 -1.79324356e+01 -1.07019136e+01 ERR 101 -6.06548037e-01 -5.16240763e+01 6.70144163e+01 | -6.06546241e-01 -5.16240767e+01 6.70144168e+01 ERR 102 -1.00114834e+00 -4.22363532e+00 2.10864184e-01 | -1.00114830e+00 -4.22363652e+00 2.10864899e-01 ERR 103 2.62506904e+01 -8.01138234e+00 2.44906881e+01 | 2.62506936e+01 -8.01138498e+00 2.44906921e+01 ERR 104 -3.89726854e+00 -7.92181817e+00 9.59553912e-01 | -3.89726785e+00 -7.92181836e+00 9.59553706e-01 ERR 105 1.42538558e+01 1.18713306e+01 1.44060615e+01 | 1.42538563e+01 1.18713285e+01 1.44060610e+01 ERR 106 -4.50692395e+00 1.11385483e+01 2.23955622e+00 | -4.50692398e+00 1.11385482e+01 2.23955578e+00 ERR 107 -2.10445385e+01 1.99828650e+01 -2.57749575e+01 | -2.10445407e+01 1.99828670e+01 -2.57749551e+01 ERR 108 5.42793045e+01 -4.17707626e+00 8.17689809e+01 | 5.42793052e+01 -4.17707611e+00 8.17689809e+01 ERR 109 -6.82181892e+00 3.79302486e+00 1.48044087e+00 | -6.82182004e+00 3.79302430e+00 1.48044046e+00 ERR 110 -2.76893402e-01 -1.64023540e+00 1.15144291e+00 | -2.76897044e-01 -1.64023487e+00 1.15144015e+00 ERR 111 4.05463618e+00 6.26866780e+00 -1.02060210e+01 | 4.05463675e+00 6.26866813e+00 -1.02060206e+01 ERR 112 -3.12123759e+01 -1.50630782e+01 -1.60165393e+01 | -3.12123774e+01 -1.50630791e+01 -1.60165388e+01 ERR 113 1.96182777e+00 1.95004589e+00 2.98439168e+00 | 1.96182771e+00 1.95004601e+00 2.98439055e+00 ERR 114 2.97670280e+01 -1.59542194e+01 1.92055438e+01 | 2.97670279e+01 -1.59542195e+01 1.92055461e+01 ERR 115 1.59411955e+01 -1.00365845e+01 1.31776609e+00 | 1.59411935e+01 -1.00365850e+01 1.31776889e+00 ERR 116 1.12631949e+00 -2.68670720e+00 2.84855471e+00 | 1.12631984e+00 -2.68670789e+00 2.84855615e+00 ERR 117 2.69281600e+00 -9.69964120e-01 -8.08178076e+00 | 2.69281504e+00 -9.69961563e-01 -8.08178334e+00 ERR 118 -4.66169709e+00 -2.21531209e+01 -1.01095212e+00 | -4.66169933e+00 -2.21531219e+01 -1.01095407e+00 ERR 119 -9.78660147e+00 -5.09153156e+00 7.72204623e-01 | -9.78660437e+00 -5.09153184e+00 7.72201043e-01 ERR 120 -8.37934989e+00 7.07075733e+00 8.24796353e+00 | -8.37935094e+00 7.07075688e+00 8.24796449e+00 ERR 121 -2.31778140e+01 6.23367917e+01 -1.33812036e+02 | -2.31778142e+01 6.23367914e+01 -1.33812036e+02 122 -7.10466112e+01 -1.58181546e+01 -4.20133202e+01 | -7.10466113e+01 -1.58181547e+01 -4.20133199e+01 123 -8.31567670e+01 3.30668851e+01 4.80073330e+01 | -8.31567684e+01 3.30668849e+01 4.80073350e+01 ERR 124 2.99249666e+00 -3.21122931e+01 -3.03023973e+01 | 2.99249731e+00 -3.21122933e+01 -3.03023955e+01 ERR 125 -3.76231573e+00 1.67577160e+00 3.97652252e+00 | -3.76231807e+00 1.67577163e+00 3.97651988e+00 ERR 126 4.05545322e+00 6.16514510e+01 -6.09556789e+01 | 4.05545484e+00 6.16514501e+01 -6.09556772e+01 ERR 127 1.34938360e+02 2.69930559e+01 9.27389860e+01 | 1.34938361e+02 2.69930557e+01 9.27389880e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ce Cl H Na O Si, PBC = TFF (Configuration in file "config-CeClHNaOSi-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)) = 483.4615971285308 2^p V(r_1,...,r_N) = 483.4615971482233 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 -1.85169717e+01 -3.09799956e+01 -5.82691639e+01 | -1.85169717e+01 -3.09799956e+01 -5.82691639e+01 1 -2.49108815e+00 -7.77269831e+00 -9.16931579e+00 | -2.49108810e+00 -7.77269832e+00 -9.16931580e+00 ERR 2 3.07683899e+01 -1.87355819e+01 2.93539871e+01 | 3.07683898e+01 -1.87355819e+01 2.93539871e+01 3 1.86763386e-01 1.55226398e+01 1.68331600e+01 | 1.86763436e-01 1.55226398e+01 1.68331601e+01 ERR 4 4.01096221e+00 -5.91488842e+00 -3.40978811e+00 | 4.01096234e+00 -5.91488842e+00 -3.40978811e+00 ERR 5 -1.37791023e+01 -6.70994055e-01 -7.79145246e+00 | -1.37791023e+01 -6.70994104e-01 -7.79145244e+00 ERR 6 -4.55618843e+00 -1.26239237e+00 2.82662089e+00 | -4.55618842e+00 -1.26239236e+00 2.82662089e+00 7 -8.99935923e+00 -2.01473404e+01 -3.40860114e+00 | -8.99935945e+00 -2.01473404e+01 -3.40860114e+00 ERR 8 -1.36558592e+01 3.87532770e+00 -1.76816632e+01 | -1.36558592e+01 3.87532774e+00 -1.76816632e+01 ERR 9 5.73793929e+00 1.40893131e+01 -1.09062695e+01 | 5.73793931e+00 1.40893132e+01 -1.09062695e+01 10 7.78811937e+00 3.17975066e-01 1.41105945e+01 | 7.78811949e+00 3.17975108e-01 1.41105944e+01 ERR 11 1.95371920e+01 8.49586537e+01 -4.71016774e+01 | 1.95371920e+01 8.49586537e+01 -4.71016774e+01 12 -2.84830902e+01 -6.95827350e+00 -5.71273947e+01 | -2.84830904e+01 -6.95827350e+00 -5.71273947e+01 13 1.09616827e+01 9.58233974e+00 -1.50985633e+01 | 1.09616829e+01 9.58233971e+00 -1.50985633e+01 ERR 14 1.36555148e+01 -2.49200411e+01 4.89657712e+01 | 1.36555149e+01 -2.49200411e+01 4.89657712e+01 15 2.32439027e+01 3.01283832e+01 -2.94112210e+01 | 2.32439025e+01 3.01283832e+01 -2.94112210e+01 16 -1.19084813e+00 -2.93177482e+01 -3.52255962e+01 | -1.19084810e+00 -2.93177481e+01 -3.52255962e+01 ERR 17 -6.27989367e+00 1.54179569e+00 -4.08281880e+00 | -6.27989341e+00 1.54179567e+00 -4.08281877e+00 ERR 18 -6.86808449e+00 -1.63087065e+01 7.05957633e+00 | -6.86808444e+00 -1.63087065e+01 7.05957635e+00 19 1.73601378e+01 1.99534492e+01 4.15155418e+01 | 1.73601378e+01 1.99534492e+01 4.15155418e+01 20 -1.62142671e+00 -1.38195428e-01 -4.52371995e+00 | -1.62142668e+00 -1.38195428e-01 -4.52371995e+00 ERR 21 -1.71298664e+01 -1.13392153e+01 -1.15356720e+01 | -1.71298662e+01 -1.13392153e+01 -1.15356720e+01 22 2.01619630e+01 -4.46816666e+01 1.45256480e+01 | 2.01619630e+01 -4.46816667e+01 1.45256480e+01 23 -2.74723652e+01 2.24095425e+01 1.80546567e+01 | -2.74723655e+01 2.24095425e+01 1.80546567e+01 24 6.32886826e+00 -3.97862168e+01 2.73422925e+01 | 6.32886826e+00 -3.97862168e+01 2.73422925e+01 25 -3.13482080e+01 3.66787842e+01 1.62302260e+01 | -3.13482082e+01 3.66787841e+01 1.62302259e+01 26 4.23174358e+00 -1.32298000e+01 2.08527370e+01 | 4.23174372e+00 -1.32297999e+01 2.08527371e+01 ERR 27 -1.01887233e+01 9.17836743e+00 9.36286168e+00 | -1.01887233e+01 9.17836746e+00 9.36286169e+00 28 -9.19669235e+00 -7.55744710e+00 5.12197526e+00 | -9.19669232e+00 -7.55744710e+00 5.12197526e+00 29 3.11588752e+00 3.04077291e+00 -1.24371659e+00 | 3.11588753e+00 3.04077291e+00 -1.24371659e+00 30 1.19803845e+01 2.12493655e+01 2.05131570e+01 | 1.19803842e+01 2.12493656e+01 2.05131570e+01 ERR 31 2.27083164e+01 7.19449168e+00 2.33178280e+01 | 2.27083166e+01 7.19449169e+00 2.33178280e+01 32 -1.85169717e+01 -3.09799956e+01 -5.82691639e+01 | -1.85169717e+01 -3.09799956e+01 -5.82691639e+01 33 -2.49108805e+00 -7.77269833e+00 -9.16931581e+00 | -2.49108810e+00 -7.77269832e+00 -9.16931580e+00 ERR 34 3.07683898e+01 -1.87355818e+01 2.93539871e+01 | 3.07683898e+01 -1.87355819e+01 2.93539871e+01 35 1.86763484e-01 1.55226399e+01 1.68331601e+01 | 1.86763436e-01 1.55226398e+01 1.68331601e+01 ERR 36 4.01096245e+00 -5.91488843e+00 -3.40978812e+00 | 4.01096234e+00 -5.91488842e+00 -3.40978811e+00 ERR 37 -1.37791023e+01 -6.70994048e-01 -7.79145247e+00 | -1.37791023e+01 -6.70994104e-01 -7.79145244e+00 ERR 38 -4.55618841e+00 -1.26239236e+00 2.82662090e+00 | -4.55618842e+00 -1.26239236e+00 2.82662089e+00 39 -8.99935967e+00 -2.01473403e+01 -3.40860113e+00 | -8.99935945e+00 -2.01473404e+01 -3.40860114e+00 ERR 40 -1.36558592e+01 3.87532768e+00 -1.76816632e+01 | -1.36558592e+01 3.87532774e+00 -1.76816632e+01 ERR 41 5.73793933e+00 1.40893132e+01 -1.09062695e+01 | 5.73793931e+00 1.40893132e+01 -1.09062695e+01 42 7.78811962e+00 3.17975151e-01 1.41105944e+01 | 7.78811949e+00 3.17975108e-01 1.41105944e+01 ERR 43 1.95371921e+01 8.49586536e+01 -4.71016774e+01 | 1.95371920e+01 8.49586537e+01 -4.71016774e+01 44 -2.84830906e+01 -6.95827349e+00 -5.71273947e+01 | -2.84830904e+01 -6.95827350e+00 -5.71273947e+01 45 1.09616830e+01 9.58233968e+00 -1.50985633e+01 | 1.09616829e+01 9.58233971e+00 -1.50985633e+01 ERR 46 1.36555150e+01 -2.49200411e+01 4.89657712e+01 | 1.36555149e+01 -2.49200411e+01 4.89657712e+01 47 2.32439023e+01 3.01283832e+01 -2.94112210e+01 | 2.32439025e+01 3.01283832e+01 -2.94112210e+01 48 -1.19084808e+00 -2.93177481e+01 -3.52255962e+01 | -1.19084810e+00 -2.93177481e+01 -3.52255962e+01 ERR 49 -6.27989314e+00 1.54179564e+00 -4.08281875e+00 | -6.27989341e+00 1.54179567e+00 -4.08281877e+00 ERR 50 -6.86808439e+00 -1.63087065e+01 7.05957637e+00 | -6.86808444e+00 -1.63087065e+01 7.05957635e+00 51 1.73601378e+01 1.99534492e+01 4.15155418e+01 | 1.73601378e+01 1.99534492e+01 4.15155418e+01 52 -1.62142666e+00 -1.38195429e-01 -4.52371995e+00 | -1.62142668e+00 -1.38195428e-01 -4.52371995e+00 ERR 53 -1.71298660e+01 -1.13392153e+01 -1.15356721e+01 | -1.71298662e+01 -1.13392153e+01 -1.15356720e+01 54 2.01619629e+01 -4.46816667e+01 1.45256481e+01 | 2.01619630e+01 -4.46816667e+01 1.45256480e+01 55 -2.74723657e+01 2.24095425e+01 1.80546567e+01 | -2.74723655e+01 2.24095425e+01 1.80546567e+01 56 6.32886825e+00 -3.97862168e+01 2.73422925e+01 | 6.32886826e+00 -3.97862168e+01 2.73422925e+01 57 -3.13482084e+01 3.66787840e+01 1.62302258e+01 | -3.13482082e+01 3.66787841e+01 1.62302259e+01 58 4.23174387e+00 -1.32297999e+01 2.08527371e+01 | 4.23174372e+00 -1.32297999e+01 2.08527371e+01 ERR 59 -1.01887233e+01 9.17836748e+00 9.36286170e+00 | -1.01887233e+01 9.17836746e+00 9.36286169e+00 60 -9.19669229e+00 -7.55744710e+00 5.12197526e+00 | -9.19669232e+00 -7.55744710e+00 5.12197526e+00 61 3.11588755e+00 3.04077291e+00 -1.24371659e+00 | 3.11588753e+00 3.04077291e+00 -1.24371659e+00 62 1.19803839e+01 2.12493656e+01 2.05131571e+01 | 1.19803842e+01 2.12493656e+01 2.05131570e+01 ERR 63 2.27083168e+01 7.19449170e+00 2.33178280e+01 | 2.27083166e+01 7.19449169e+00 2.33178280e+01 ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ce Cl H Na O Si, PBC = FTT (Configuration in file "config-CeClHNaOSi-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)) = 1551.514683179207 2^p V(r_1,...,r_N) = 1551.5146835286532 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 -4.79215252e+01 6.15211402e+01 9.77120156e+01 | -4.79215205e+01 6.15211415e+01 9.77120151e+01 ERR 1 2.04832894e+01 -1.41452484e+02 9.07830982e+01 | 2.04832897e+01 -1.41452485e+02 9.07830982e+01 ERR 2 9.65101954e+01 -9.18781159e+01 2.82654438e+01 | 9.65101943e+01 -9.18781129e+01 2.82654438e+01 ERR 3 -1.54734070e+02 1.40848022e+02 -1.64547413e+01 | -1.54734066e+02 1.40848017e+02 -1.64547448e+01 ERR 4 -2.53570843e+01 -1.47011417e+01 1.00400323e+01 | -2.53570896e+01 -1.47011387e+01 1.00400329e+01 ERR 5 2.71169820e+01 2.15098138e+01 1.41494638e+01 | 2.71169879e+01 2.15098141e+01 1.41494652e+01 ERR 6 7.75851249e+00 -3.90913473e+00 5.57754259e+00 | 7.75851499e+00 -3.90913586e+00 5.57754403e+00 ERR 7 1.89925444e+00 1.97049222e+01 1.63565898e+01 | 1.89925771e+00 1.97049267e+01 1.63565953e+01 ERR 8 -1.52649960e+01 -5.08552296e+00 3.14223347e+00 | -1.52649963e+01 -5.08552280e+00 3.14223237e+00 ERR 9 1.14000466e+01 7.44590305e+00 5.19032341e+00 | 1.14000469e+01 7.44590551e+00 5.19032552e+00 ERR 10 1.40263925e+00 -4.21837097e-01 3.67052349e-01 | 1.40263767e+00 -4.21826210e-01 3.67061156e-01 ERR 11 -1.11356864e+01 -3.41887637e+00 1.03201315e+01 | -1.11356862e+01 -3.41887084e+00 1.03201372e+01 ERR 12 6.67123364e-01 -1.78994436e-01 4.55504990e-01 | 6.67123552e-01 -1.78996453e-01 4.55504164e-01 ERR 13 8.44301326e+00 -1.83766928e+01 7.52098738e+00 | 8.44301261e+00 -1.83766976e+01 7.52098657e+00 ERR 14 2.08828089e+00 4.01365130e+00 -6.13572321e+00 | 2.08828086e+00 4.01365201e+00 -6.13572223e+00 ERR 15 2.12968246e+01 -3.36240948e+01 -1.08923477e+01 | 2.12968234e+01 -3.36241009e+01 -1.08923512e+01 ERR 16 -1.38790734e+01 -3.78580524e+01 3.81003733e+01 | -1.38790734e+01 -3.78580508e+01 3.81003722e+01 ERR 17 -5.65163918e+01 -5.09563873e+01 -1.43863458e+01 | -5.65163864e+01 -5.09563990e+01 -1.43863590e+01 ERR 18 2.43164942e+01 -8.82407726e-01 -2.83528940e+01 | 2.43164959e+01 -8.82407701e-01 -2.83528945e+01 ERR 19 -3.37090279e+01 1.09698427e+01 -7.94011184e+00 | -3.37090272e+01 1.09698487e+01 -7.94011252e+00 ERR 20 -3.36591944e+01 -3.54745074e+01 1.62613092e+01 | -3.36591941e+01 -3.54745064e+01 1.62613092e+01 ERR 21 5.42580262e+01 3.89375231e+01 -1.35639609e+01 | 5.42580227e+01 3.89375211e+01 -1.35639647e+01 ERR 22 4.39375933e+01 -8.06325051e+00 -3.61839184e+01 | 4.39375914e+01 -8.06324709e+00 -3.61839204e+01 ERR 23 1.32988480e+01 2.81421168e+00 6.06935039e-01 | 1.32988455e+01 2.81421419e+00 6.06939256e-01 ERR 24 7.72217551e-01 -3.68287642e+00 -4.37702640e+00 | 7.72216469e-01 -3.68287564e+00 -4.37702727e+00 ERR 25 -6.89804026e-02 -7.06473204e-01 -1.79333345e+00 | -6.89807015e-02 -7.06469993e-01 -1.79333622e+00 ERR 26 2.40260723e+01 1.68994942e+02 -1.16521914e+02 | 2.40260736e+01 1.68994936e+02 -1.16521912e+02 ERR 27 -3.75637955e+01 -9.21038675e+01 -7.39534002e+01 | -3.75638045e+01 -9.21038751e+01 -7.39534003e+01 ERR 28 5.85939305e+01 6.40743120e+01 -1.00494819e+01 | 5.85939349e+01 6.40742997e+01 -1.00494913e+01 ERR 29 1.53324806e+00 9.07445952e-01 -1.27704180e+00 | 1.53324801e+00 9.07446215e-01 -1.27704183e+00 ERR 30 3.13796908e+00 1.93440915e+00 -2.04932927e+00 | 3.13796900e+00 1.93441100e+00 -2.04932748e+00 ERR 31 6.86926057e+00 -9.01427837e-01 -9.17460865e-01 | 6.86925831e+00 -9.01414954e-01 -9.17456503e-01 ERR 32 -4.79215182e+01 6.15211446e+01 9.77120149e+01 | -4.79215205e+01 6.15211415e+01 9.77120151e+01 ERR 33 2.04832897e+01 -1.41452486e+02 9.07830980e+01 | 2.04832897e+01 -1.41452485e+02 9.07830982e+01 34 9.65101948e+01 -9.18781159e+01 2.82654434e+01 | 9.65101943e+01 -9.18781129e+01 2.82654438e+01 ERR 35 -1.54734066e+02 1.40848016e+02 -1.64547414e+01 | -1.54734066e+02 1.40848017e+02 -1.64547448e+01 ERR 36 -2.53570899e+01 -1.47011402e+01 1.00400310e+01 | -2.53570896e+01 -1.47011387e+01 1.00400329e+01 ERR 37 2.71169889e+01 2.15098199e+01 1.41494640e+01 | 2.71169879e+01 2.15098141e+01 1.41494652e+01 ERR 38 7.75851499e+00 -3.90913717e+00 5.57754258e+00 | 7.75851499e+00 -3.90913586e+00 5.57754403e+00 ERR 39 1.89925816e+00 1.97049348e+01 1.63565896e+01 | 1.89925771e+00 1.97049267e+01 1.63565953e+01 ERR 40 -1.52649961e+01 -5.08552257e+00 3.14223329e+00 | -1.52649963e+01 -5.08552280e+00 3.14223237e+00 ERR 41 1.14000469e+01 7.44590857e+00 5.19032374e+00 | 1.14000469e+01 7.44590551e+00 5.19032552e+00 ERR 42 1.40263858e+00 -4.21815210e-01 3.67052250e-01 | 1.40263767e+00 -4.21826210e-01 3.67061156e-01 ERR 43 -1.11356843e+01 -3.41886284e+00 1.03201315e+01 | -1.11356862e+01 -3.41887084e+00 1.03201372e+01 ERR 44 6.67123316e-01 -1.78999458e-01 4.55504880e-01 | 6.67123552e-01 -1.78996453e-01 4.55504164e-01 ERR 45 8.44301531e+00 -1.83767002e+01 7.52098742e+00 | 8.44301261e+00 -1.83766976e+01 7.52098657e+00 ERR 46 2.08828093e+00 4.01365191e+00 -6.13572311e+00 | 2.08828086e+00 4.01365201e+00 -6.13572223e+00 ERR 47 2.12968258e+01 -3.36241059e+01 -1.08923476e+01 | 2.12968234e+01 -3.36241009e+01 -1.08923512e+01 ERR 48 -1.38790726e+01 -3.78580512e+01 3.81003734e+01 | -1.38790734e+01 -3.78580508e+01 3.81003722e+01 ERR 49 -5.65163884e+01 -5.09564012e+01 -1.43863450e+01 | -5.65163864e+01 -5.09563990e+01 -1.43863590e+01 ERR 50 2.43164912e+01 -8.82411879e-01 -2.83528932e+01 | 2.43164959e+01 -8.82407701e-01 -2.83528945e+01 ERR 51 -3.37090340e+01 1.09698556e+01 -7.94011194e+00 | -3.37090272e+01 1.09698487e+01 -7.94011252e+00 ERR 52 -3.36591944e+01 -3.54745069e+01 1.62613095e+01 | -3.36591941e+01 -3.54745064e+01 1.62613092e+01 ERR 53 5.42580220e+01 3.89375162e+01 -1.35639606e+01 | 5.42580227e+01 3.89375211e+01 -1.35639647e+01 ERR 54 4.39375866e+01 -8.06324748e+00 -3.61839183e+01 | 4.39375914e+01 -8.06324709e+00 -3.61839204e+01 ERR 55 1.32988500e+01 2.81422082e+00 6.06934653e-01 | 1.32988455e+01 2.81421419e+00 6.06939256e-01 ERR 56 7.72217631e-01 -3.68287613e+00 -4.37702629e+00 | 7.72216469e-01 -3.68287564e+00 -4.37702727e+00 ERR 57 -6.89804238e-02 -7.06472490e-01 -1.79333370e+00 | -6.89807015e-02 -7.06469993e-01 -1.79333622e+00 ERR 58 2.40260732e+01 1.68994928e+02 -1.16521914e+02 | 2.40260736e+01 1.68994936e+02 -1.16521912e+02 ERR 59 -3.75637992e+01 -9.21038825e+01 -7.39534007e+01 | -3.75638045e+01 -9.21038751e+01 -7.39534003e+01 ERR 60 5.85939299e+01 6.40742906e+01 -1.00494814e+01 | 5.85939349e+01 6.40742997e+01 -1.00494913e+01 ERR 61 1.53324792e+00 9.07446720e-01 -1.27704180e+00 | 1.53324801e+00 9.07446215e-01 -1.27704183e+00 ERR 62 3.13796983e+00 1.93441380e+00 -2.04932940e+00 | 3.13796900e+00 1.93441100e+00 -2.04932748e+00 ERR 63 6.86925873e+00 -9.01406604e-01 -9.17460648e-01 | 6.86925831e+00 -9.01414954e-01 -9.17456503e-01 ERR 64 -4.79215207e+01 6.15211399e+01 9.77120079e+01 | -4.79215205e+01 6.15211415e+01 9.77120151e+01 ERR 65 2.04832896e+01 -1.41452485e+02 9.07830973e+01 | 2.04832897e+01 -1.41452485e+02 9.07830982e+01 ERR 66 9.65101955e+01 -9.18781159e+01 2.82654468e+01 | 9.65101943e+01 -9.18781129e+01 2.82654438e+01 ERR 67 -1.54734070e+02 1.40848022e+02 -1.64547496e+01 | -1.54734066e+02 1.40848017e+02 -1.64547448e+01 ERR 68 -2.53570892e+01 -1.47011417e+01 1.00400190e+01 | -2.53570896e+01 -1.47011387e+01 1.00400329e+01 ERR 69 2.71169865e+01 2.15098137e+01 1.41494723e+01 | 2.71169879e+01 2.15098141e+01 1.41494652e+01 ERR 70 7.75851265e+00 -3.90913475e+00 5.57754686e+00 | 7.75851499e+00 -3.90913586e+00 5.57754403e+00 ERR 71 1.89925600e+00 1.97049224e+01 1.63566076e+01 | 1.89925771e+00 1.97049267e+01 1.63565953e+01 ERR 72 -1.52649962e+01 -5.08552299e+00 3.14223304e+00 | -1.52649963e+01 -5.08552280e+00 3.14223237e+00 ERR 73 1.14000463e+01 7.44590356e+00 5.19032573e+00 | 1.14000469e+01 7.44590551e+00 5.19032552e+00 ERR 74 1.40263951e+00 -4.21837334e-01 3.67069298e-01 | 1.40263767e+00 -4.21826210e-01 3.67061156e-01 ERR 75 -1.11356870e+01 -3.41887635e+00 1.03201429e+01 | -1.11356862e+01 -3.41887084e+00 1.03201372e+01 ERR 76 6.67122766e-01 -1.78994263e-01 4.55502662e-01 | 6.67123552e-01 -1.78996453e-01 4.55504164e-01 ERR 77 8.44301099e+00 -1.83766924e+01 7.52098385e+00 | 8.44301261e+00 -1.83766976e+01 7.52098657e+00 ERR 78 2.08828090e+00 4.01365130e+00 -6.13572280e+00 | 2.08828086e+00 4.01365201e+00 -6.13572223e+00 ERR 79 2.12968243e+01 -3.36240947e+01 -1.08923573e+01 | 2.12968234e+01 -3.36241009e+01 -1.08923512e+01 ERR 80 -1.38790738e+01 -3.78580527e+01 3.81003718e+01 | -1.38790734e+01 -3.78580508e+01 3.81003722e+01 ERR 81 -5.65163936e+01 -5.09563880e+01 -1.43863596e+01 | -5.65163864e+01 -5.09563990e+01 -1.43863590e+01 ERR 82 2.43164960e+01 -8.82407477e-01 -2.83528935e+01 | 2.43164959e+01 -8.82407701e-01 -2.83528945e+01 ERR 83 -3.37090227e+01 1.09698427e+01 -7.94011081e+00 | -3.37090272e+01 1.09698487e+01 -7.94011252e+00 ERR 84 -3.36591943e+01 -3.54745076e+01 1.62613085e+01 | -3.36591941e+01 -3.54745064e+01 1.62613092e+01 ERR 85 5.42580279e+01 3.89375231e+01 -1.35639678e+01 | 5.42580227e+01 3.89375211e+01 -1.35639647e+01 ERR 86 4.39375981e+01 -8.06325041e+00 -3.61839197e+01 | 4.39375914e+01 -8.06324709e+00 -3.61839204e+01 ERR 87 1.32988459e+01 2.81421155e+00 6.06938028e-01 | 1.32988455e+01 2.81421419e+00 6.06939256e-01 ERR 88 7.72217311e-01 -3.68287625e+00 -4.37702648e+00 | 7.72216469e-01 -3.68287564e+00 -4.37702727e+00 ERR 89 -6.89804122e-02 -7.06472803e-01 -1.79333361e+00 | -6.89807015e-02 -7.06469993e-01 -1.79333622e+00 ERR 90 2.40260716e+01 1.68994943e+02 -1.16521914e+02 | 2.40260736e+01 1.68994936e+02 -1.16521912e+02 ERR 91 -3.75638005e+01 -9.21038680e+01 -7.39534017e+01 | -3.75638045e+01 -9.21038751e+01 -7.39534003e+01 ERR 92 5.85939324e+01 6.40743128e+01 -1.00494945e+01 | 5.85939349e+01 6.40742997e+01 -1.00494913e+01 ERR 93 1.53324788e+00 9.07445911e-01 -1.27704138e+00 | 1.53324801e+00 9.07446215e-01 -1.27704183e+00 ERR 94 3.13796748e+00 1.93440889e+00 -2.04932856e+00 | 3.13796900e+00 1.93441100e+00 -2.04932748e+00 ERR 95 6.86925797e+00 -9.01427721e-01 -9.17456757e-01 | 6.86925831e+00 -9.01414954e-01 -9.17456503e-01 ERR 96 -4.79215138e+01 6.15211443e+01 9.77120071e+01 | -4.79215205e+01 6.15211415e+01 9.77120151e+01 ERR 97 2.04832898e+01 -1.41452487e+02 9.07830970e+01 | 2.04832897e+01 -1.41452485e+02 9.07830982e+01 ERR 98 9.65101948e+01 -9.18781159e+01 2.82654464e+01 | 9.65101943e+01 -9.18781129e+01 2.82654438e+01 ERR 99 -1.54734066e+02 1.40848016e+02 -1.64547498e+01 | -1.54734066e+02 1.40848017e+02 -1.64547448e+01 ERR 100 -2.53570948e+01 -1.47011401e+01 1.00400176e+01 | -2.53570896e+01 -1.47011387e+01 1.00400329e+01 ERR 101 2.71169934e+01 2.15098198e+01 1.41494725e+01 | 2.71169879e+01 2.15098141e+01 1.41494652e+01 ERR 102 7.75851515e+00 -3.90913719e+00 5.57754687e+00 | 7.75851499e+00 -3.90913586e+00 5.57754403e+00 ERR 103 1.89925973e+00 1.97049350e+01 1.63566075e+01 | 1.89925771e+00 1.97049267e+01 1.63565953e+01 ERR 104 -1.52649963e+01 -5.08552260e+00 3.14223286e+00 | -1.52649963e+01 -5.08552280e+00 3.14223237e+00 ERR 105 1.14000466e+01 7.44590910e+00 5.19032605e+00 | 1.14000469e+01 7.44590551e+00 5.19032552e+00 ERR 106 1.40263885e+00 -4.21815419e-01 3.67069235e-01 | 1.40263767e+00 -4.21826210e-01 3.67061156e-01 ERR 107 -1.11356848e+01 -3.41886281e+00 1.03201428e+01 | -1.11356862e+01 -3.41887084e+00 1.03201372e+01 ERR 108 6.67122717e-01 -1.78999306e-01 4.55502546e-01 | 6.67123552e-01 -1.78996453e-01 4.55504164e-01 ERR 109 8.44301304e+00 -1.83766998e+01 7.52098390e+00 | 8.44301261e+00 -1.83766976e+01 7.52098657e+00 ERR 110 2.08828094e+00 4.01365192e+00 -6.13572269e+00 | 2.08828086e+00 4.01365201e+00 -6.13572223e+00 ERR 111 2.12968256e+01 -3.36241059e+01 -1.08923571e+01 | 2.12968234e+01 -3.36241009e+01 -1.08923512e+01 ERR 112 -1.38790730e+01 -3.78580514e+01 3.81003719e+01 | -1.38790734e+01 -3.78580508e+01 3.81003722e+01 ERR 113 -5.65163902e+01 -5.09564018e+01 -1.43863590e+01 | -5.65163864e+01 -5.09563990e+01 -1.43863590e+01 ERR 114 2.43164930e+01 -8.82411600e-01 -2.83528927e+01 | 2.43164959e+01 -8.82407701e-01 -2.83528945e+01 ERR 115 -3.37090288e+01 1.09698556e+01 -7.94011090e+00 | -3.37090272e+01 1.09698487e+01 -7.94011252e+00 ERR 116 -3.36591944e+01 -3.54745071e+01 1.62613088e+01 | -3.36591941e+01 -3.54745064e+01 1.62613092e+01 ERR 117 5.42580238e+01 3.89375161e+01 -1.35639674e+01 | 5.42580227e+01 3.89375211e+01 -1.35639647e+01 ERR 118 4.39375915e+01 -8.06324739e+00 -3.61839196e+01 | 4.39375914e+01 -8.06324709e+00 -3.61839204e+01 ERR 119 1.32988478e+01 2.81422065e+00 6.06937668e-01 | 1.32988455e+01 2.81421419e+00 6.06939256e-01 ERR 120 7.72217389e-01 -3.68287596e+00 -4.37702637e+00 | 7.72216469e-01 -3.68287564e+00 -4.37702727e+00 ERR 121 -6.89804331e-02 -7.06472093e-01 -1.79333386e+00 | -6.89807015e-02 -7.06469993e-01 -1.79333622e+00 ERR 122 2.40260724e+01 1.68994928e+02 -1.16521914e+02 | 2.40260736e+01 1.68994936e+02 -1.16521912e+02 ERR 123 -3.75638041e+01 -9.21038829e+01 -7.39534021e+01 | -3.75638045e+01 -9.21038751e+01 -7.39534003e+01 ERR 124 5.85939318e+01 6.40742915e+01 -1.00494940e+01 | 5.85939349e+01 6.40742997e+01 -1.00494913e+01 ERR 125 1.53324774e+00 9.07446677e-01 -1.27704137e+00 | 1.53324801e+00 9.07446215e-01 -1.27704183e+00 ERR 126 3.13796822e+00 1.93441351e+00 -2.04932869e+00 | 3.13796900e+00 1.93441100e+00 -2.04932748e+00 ERR 127 6.86925613e+00 -9.01406591e-01 -9.17456564e-01 | 6.86925831e+00 -9.01414954e-01 -9.17456503e-01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ce Cl H Na O Si, PBC = FTF (Configuration in file "config-CeClHNaOSi-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)) = 854.5790917630704 2^p V(r_1,...,r_N) = 854.5790917705438 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 -3.66498669e+01 9.39982131e+01 -6.84456409e+01 | -3.66498685e+01 9.39981988e+01 -6.84456319e+01 ERR 1 -4.28701266e+01 -3.15125616e+01 -1.10179659e+01 | -4.28701251e+01 -3.15125647e+01 -1.10179652e+01 ERR 2 -2.45986576e+00 5.51411821e+00 -5.88076982e+00 | -2.45985882e+00 5.51412774e+00 -5.88076187e+00 ERR 3 -2.19788853e+01 -6.45578071e-01 -4.53559274e+00 | -2.19788896e+01 -6.45587823e-01 -4.53559267e+00 ERR 4 -5.74970541e-01 -4.37171136e+00 -9.15475325e+00 | -5.74973454e-01 -4.37171322e+00 -9.15474492e+00 ERR 5 2.39901062e+01 -1.45777267e+01 -2.18749403e+01 | 2.39900951e+01 -1.45777245e+01 -2.18749363e+01 ERR 6 1.54428001e+02 -9.13758413e+01 -6.42667972e+01 | 1.54428002e+02 -9.13758376e+01 -6.42668001e+01 ERR 7 -1.32246293e+02 6.60725839e+01 -1.24993959e+01 | -1.32246294e+02 6.60725911e+01 -1.24993912e+01 ERR 8 -3.72538510e+01 -5.66774306e+01 -7.99563073e+00 | -3.72538711e+01 -5.66774620e+01 -7.99564914e+00 ERR 9 7.34764336e+01 1.99579335e+01 -6.87558451e+01 | 7.34764039e+01 1.99579512e+01 -6.87558057e+01 ERR 10 -2.13452891e+00 4.81517970e+00 1.19893063e+00 | -2.13451573e+00 4.81517429e+00 1.19891933e+00 ERR 11 -4.40515533e+01 -5.80156310e+01 1.10313695e+02 | -4.40515346e+01 -5.80156268e+01 1.10313658e+02 ERR 12 1.25251941e+01 6.35902244e+01 -6.40076011e+01 | 1.25252043e+01 6.35902178e+01 -6.40075967e+01 ERR 13 1.39669342e+01 1.68977977e+01 -1.59938729e+01 | 1.39669372e+01 1.68977990e+01 -1.59938763e+01 ERR 14 2.18590126e+01 6.76214424e+00 9.25758035e+00 | 2.18590074e+01 6.76214836e+00 9.25758431e+00 ERR 15 -6.02988203e+00 -2.49244159e+01 -9.65328934e+00 | -6.02990102e+00 -2.49244336e+01 -9.65326375e+00 ERR 16 -1.87255119e+01 -4.92346440e+00 5.97828991e+00 | -1.87255010e+01 -4.92346310e+00 5.97826608e+00 ERR 17 6.78195358e+00 6.41668476e+00 1.27662321e+01 | 6.78196267e+00 6.41668886e+00 1.27662405e+01 ERR 18 2.62816188e-01 -5.11846689e+00 7.74179592e+00 | 2.62830435e-01 -5.11846355e+00 7.74179699e+00 ERR 19 -4.68316452e+00 3.07139864e+00 3.50827851e+00 | -4.68316421e+00 3.07140421e+00 3.50827412e+00 ERR 20 -4.34775429e+01 -9.34032650e+00 -2.96957863e+01 | -4.34775347e+01 -9.34034194e+00 -2.96958035e+01 ERR 21 5.21627243e+01 6.89844453e+01 1.00446618e+02 | 5.21627147e+01 6.89844421e+01 1.00446624e+02 ERR 22 -4.98628151e+00 1.13370761e+02 2.09827051e+02 | -4.98628465e+00 1.13370772e+02 2.09827055e+02 ERR 23 2.28986623e-02 6.14825729e-01 1.33140113e+00 | 2.28991716e-02 6.14823632e-01 1.33140613e+00 ERR 24 -1.15268580e+01 -3.39127846e+00 1.00919105e+01 | -1.15268655e+01 -3.39126353e+00 1.00918998e+01 ERR 25 -2.18040860e+01 -5.30419208e+00 3.17328759e+01 | -2.18040780e+01 -5.30418083e+00 3.17328906e+01 ERR 26 -2.71682941e-01 -1.00852659e+00 8.96196344e-01 | -2.71686209e-01 -1.00852826e+00 8.96199767e-01 ERR 27 6.73221097e-01 1.58877255e+00 6.21069256e-01 | 6.73220987e-01 1.58877326e+00 6.21070849e-01 ERR 28 1.04122307e+01 -1.23894463e+01 1.27822195e+01 | 1.04122427e+01 -1.23894239e+01 1.27822047e+01 ERR 29 6.48011122e+01 -1.46398397e+02 -1.26386694e+02 | 6.48011129e+01 -1.46398406e+02 -1.26386693e+02 ERR 30 -1.24108196e-01 2.35998139e-01 7.55211871e-01 | -1.24109021e-01 2.35999125e-01 7.55208559e-01 ERR 31 -3.51357867e+00 -1.91609204e+00 9.15218451e-01 | -3.51357875e+00 -1.91608969e+00 9.15213924e-01 ERR 32 -3.66498678e+01 9.39982095e+01 -6.84456414e+01 | -3.66498685e+01 9.39981988e+01 -6.84456319e+01 ERR 33 -4.28701284e+01 -3.15125629e+01 -1.10179664e+01 | -4.28701251e+01 -3.15125647e+01 -1.10179652e+01 ERR 34 -2.45986437e+00 5.51412793e+00 -5.88076934e+00 | -2.45985882e+00 5.51412774e+00 -5.88076187e+00 ERR 35 -2.19788833e+01 -6.45576530e-01 -4.53559232e+00 | -2.19788896e+01 -6.45587823e-01 -4.53559267e+00 ERR 36 -5.74970694e-01 -4.37170600e+00 -9.15475199e+00 | -5.74973454e-01 -4.37171322e+00 -9.15474492e+00 ERR 37 2.39901056e+01 -1.45777263e+01 -2.18749395e+01 | 2.39900951e+01 -1.45777245e+01 -2.18749363e+01 ERR 38 1.54428002e+02 -9.13758436e+01 -6.42667975e+01 | 1.54428002e+02 -9.13758376e+01 -6.42668001e+01 ERR 39 -1.32246292e+02 6.60725801e+01 -1.24993961e+01 | -1.32246294e+02 6.60725911e+01 -1.24993912e+01 ERR 40 -3.72538493e+01 -5.66774347e+01 -7.99562919e+00 | -3.72538711e+01 -5.66774620e+01 -7.99564914e+00 ERR 41 7.34764335e+01 1.99579418e+01 -6.87558461e+01 | 7.34764039e+01 1.99579512e+01 -6.87558057e+01 ERR 42 -2.13452727e+00 4.81517571e+00 1.19893112e+00 | -2.13451573e+00 4.81517429e+00 1.19891933e+00 ERR 43 -4.40515538e+01 -5.80156289e+01 1.10313695e+02 | -4.40515346e+01 -5.80156268e+01 1.10313658e+02 ERR 44 1.25251947e+01 6.35902266e+01 -6.40076034e+01 | 1.25252043e+01 6.35902178e+01 -6.40075967e+01 ERR 45 1.39669351e+01 1.68978005e+01 -1.59938733e+01 | 1.39669372e+01 1.68977990e+01 -1.59938763e+01 ERR 46 2.18590097e+01 6.76214016e+00 9.25758093e+00 | 2.18590074e+01 6.76214836e+00 9.25758431e+00 ERR 47 -6.02988118e+00 -2.49244001e+01 -9.65328910e+00 | -6.02990102e+00 -2.49244336e+01 -9.65326375e+00 ERR 48 -1.87255121e+01 -4.92346543e+00 5.97828976e+00 | -1.87255010e+01 -4.92346310e+00 5.97826608e+00 ERR 49 6.78195278e+00 6.41668400e+00 1.27662317e+01 | 6.78196267e+00 6.41668886e+00 1.27662405e+01 ERR 50 2.62815763e-01 -5.11847065e+00 7.74179681e+00 | 2.62830435e-01 -5.11846355e+00 7.74179699e+00 ERR 51 -4.68316547e+00 3.07139787e+00 3.50827934e+00 | -4.68316421e+00 3.07140421e+00 3.50827412e+00 ERR 52 -4.34775433e+01 -9.34031959e+00 -2.96957871e+01 | -4.34775347e+01 -9.34034194e+00 -2.96958035e+01 ERR 53 5.21627258e+01 6.89844441e+01 1.00446619e+02 | 5.21627147e+01 6.89844421e+01 1.00446624e+02 ERR 54 -4.98628095e+00 1.13370758e+02 2.09827052e+02 | -4.98628465e+00 1.13370772e+02 2.09827055e+02 ERR 55 2.28985608e-02 6.14826087e-01 1.33140051e+00 | 2.28991716e-02 6.14823632e-01 1.33140613e+00 ERR 56 -1.15268604e+01 -3.39127378e+00 1.00919114e+01 | -1.15268655e+01 -3.39126353e+00 1.00918998e+01 ERR 57 -2.18040862e+01 -5.30420250e+00 3.17328755e+01 | -2.18040780e+01 -5.30418083e+00 3.17328906e+01 ERR 58 -2.71682734e-01 -1.00852656e+00 8.96196066e-01 | -2.71686209e-01 -1.00852826e+00 8.96199767e-01 ERR 59 6.73221163e-01 1.58877212e+00 6.21069107e-01 | 6.73220987e-01 1.58877326e+00 6.21070849e-01 ERR 60 1.04122297e+01 -1.23894487e+01 1.27822195e+01 | 1.04122427e+01 -1.23894239e+01 1.27822047e+01 ERR 61 6.48011120e+01 -1.46398399e+02 -1.26386694e+02 | 6.48011129e+01 -1.46398406e+02 -1.26386693e+02 ERR 62 -1.24108307e-01 2.35997995e-01 7.55211652e-01 | -1.24109021e-01 2.35999125e-01 7.55208559e-01 ERR 63 -3.51357861e+00 -1.91609095e+00 9.15218478e-01 | -3.51357875e+00 -1.91608969e+00 9.15213924e-01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ce Cl H Na O Si, PBC = FFT (Configuration in file "config-CeClHNaOSi-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)) = 810.5097683442654 2^p V(r_1,...,r_N) = 810.5097692793372 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 -7.37472827e+00 -4.61701925e+00 -6.43301690e+00 | -7.37472826e+00 -4.61701926e+00 -6.43301666e+00 ERR 1 -8.29670298e+01 8.99007030e+01 1.26044667e+02 | -8.29670297e+01 8.99007031e+01 1.26044667e+02 2 -7.50747868e-01 -6.49022877e+00 -8.47587354e-01 | -7.50746420e-01 -6.49022867e+00 -8.47585880e-01 ERR 3 -5.26613113e+01 4.19880421e+00 5.41070637e+01 | -5.26613113e+01 4.19880423e+00 5.41070634e+01 4 2.27437353e+01 -4.18835489e+01 -8.72879165e+00 | 2.27437353e+01 -4.18835489e+01 -8.72879164e+00 5 4.24726798e+01 7.14115695e+00 -4.10018419e+01 | 4.24726799e+01 7.14115691e+00 -4.10018412e+01 ERR 6 1.04595101e+02 -8.90449729e+01 -4.78714639e+01 | 1.04595101e+02 -8.90449730e+01 -4.78714642e+01 7 -8.31334238e+01 7.59685133e+01 -5.88414452e+01 | -8.31334238e+01 7.59685133e+01 -5.88414458e+01 8 -2.49455015e+00 2.70905913e+00 -1.51365234e+00 | -2.49455013e+00 2.70905908e+00 -1.51365230e+00 ERR 9 -4.14611150e+00 1.42585399e+01 1.09283104e-01 | -4.14611147e+00 1.42585398e+01 1.09282882e-01 ERR 10 -4.49614017e+00 -5.51585161e+00 6.78481082e-01 | -4.49614022e+00 -5.51585200e+00 6.78481518e-01 ERR 11 -7.14692129e+00 4.86015900e+00 3.24826643e+00 | -7.14692124e+00 4.86015899e+00 3.24826652e+00 ERR 12 -2.05606182e+01 2.00431473e+01 -1.03742634e+01 | -2.05606182e+01 2.00431473e+01 -1.03742640e+01 ERR 13 3.34536434e+01 2.48560859e+01 7.20261359e+00 | 3.34536434e+01 2.48560859e+01 7.20261333e+00 ERR 14 2.36333799e+01 2.69130443e+01 -5.35539429e+00 | 2.36333798e+01 2.69130442e+01 -5.35539377e+00 ERR 15 -1.12126761e+01 1.51917148e+01 5.55099195e+00 | -1.12126761e+01 1.51917148e+01 5.55099171e+00 ERR 16 -5.29418216e+00 -2.24399842e+00 -1.34410268e+00 | -5.29418330e+00 -2.24399829e+00 -1.34410392e+00 ERR 17 -1.53227869e+01 9.93640142e+00 7.57910779e-01 | -1.53227870e+01 9.93640134e+00 7.57910961e-01 ERR 18 -2.12049142e+01 -1.09270870e+02 -8.39092546e+01 | -2.12049143e+01 -1.09270871e+02 -8.39092548e+01 19 -1.06852812e+01 -4.67344846e-01 5.36692753e+00 | -1.06852812e+01 -4.67344834e-01 5.36692754e+00 ERR 20 -1.41610267e+02 -1.71253738e+02 5.33146279e+01 | -1.41610267e+02 -1.71253738e+02 5.33146278e+01 21 1.30922694e+02 9.33466856e+01 9.89087118e+01 | 1.30922694e+02 9.33466855e+01 9.89087117e+01 22 1.06445661e+01 -2.03558680e+01 1.10115450e+01 | 1.06445660e+01 -2.03558679e+01 1.10115450e+01 23 1.73325346e+01 -4.84819611e+01 -8.00206530e+01 | 1.73325346e+01 -4.84819611e+01 -8.00206531e+01 24 -8.96000977e+00 3.14493028e+00 5.83258714e+00 | -8.96000965e+00 3.14493028e+00 5.83258729e+00 ERR 25 -4.94905271e-02 3.30759978e+00 -3.50707612e+00 | -4.94905474e-02 3.30760006e+00 -3.50707620e+00 ERR 26 -3.37212252e+00 -2.09617304e+00 7.01463117e-01 | -3.37212242e+00 -2.09617312e+00 7.01462911e-01 ERR 27 -1.28375038e+01 1.03566731e+01 -4.41547791e+00 | -1.28375039e+01 1.03566732e+01 -4.41547789e+00 28 4.34739893e+00 6.30215445e+00 -7.85307339e+00 | 4.34739889e+00 6.30215447e+00 -7.85307340e+00 29 2.46767058e+01 2.50146331e+01 -7.36975039e+00 | 2.46767058e+01 2.50146331e+01 -7.36975041e+00 30 8.39351751e+01 4.89387898e+01 9.30330606e+00 | 8.39351752e+01 4.89387899e+01 9.30330618e+00 ERR 31 -2.47679804e+00 1.53327801e+01 -1.27515999e+01 | -2.47679810e+00 1.53327799e+01 -1.27516002e+01 ERR 32 -7.37472833e+00 -4.61701929e+00 -6.43301656e+00 | -7.37472826e+00 -4.61701926e+00 -6.43301666e+00 ERR 33 -8.29670297e+01 8.99007031e+01 1.26044666e+02 | -8.29670297e+01 8.99007031e+01 1.26044667e+02 34 -7.50747841e-01 -6.49022871e+00 -8.47586963e-01 | -7.50746420e-01 -6.49022867e+00 -8.47585880e-01 ERR 35 -5.26613114e+01 4.19880421e+00 5.41070630e+01 | -5.26613113e+01 4.19880423e+00 5.41070634e+01 36 2.27437353e+01 -4.18835489e+01 -8.72879163e+00 | 2.27437353e+01 -4.18835489e+01 -8.72879164e+00 37 4.24726799e+01 7.14115690e+00 -4.10018405e+01 | 4.24726799e+01 7.14115691e+00 -4.10018412e+01 ERR 38 1.04595101e+02 -8.90449730e+01 -4.78714644e+01 | 1.04595101e+02 -8.90449730e+01 -4.78714642e+01 39 -8.31334238e+01 7.59685133e+01 -5.88414463e+01 | -8.31334238e+01 7.59685133e+01 -5.88414458e+01 40 -2.49455013e+00 2.70905912e+00 -1.51365239e+00 | -2.49455013e+00 2.70905908e+00 -1.51365230e+00 ERR 41 -4.14611145e+00 1.42585398e+01 1.09282589e-01 | -4.14611147e+00 1.42585398e+01 1.09282882e-01 ERR 42 -4.49614017e+00 -5.51585163e+00 6.78481804e-01 | -4.49614022e+00 -5.51585200e+00 6.78481518e-01 ERR 43 -7.14692127e+00 4.86015896e+00 3.24826664e+00 | -7.14692124e+00 4.86015899e+00 3.24826652e+00 ERR 44 -2.05606182e+01 2.00431472e+01 -1.03742646e+01 | -2.05606182e+01 2.00431473e+01 -1.03742640e+01 ERR 45 3.34536433e+01 2.48560858e+01 7.20261308e+00 | 3.34536434e+01 2.48560859e+01 7.20261333e+00 ERR 46 2.36333797e+01 2.69130442e+01 -5.35539325e+00 | 2.36333798e+01 2.69130442e+01 -5.35539377e+00 ERR 47 -1.12126760e+01 1.51917149e+01 5.55099145e+00 | -1.12126761e+01 1.51917148e+01 5.55099171e+00 ERR 48 -5.29418224e+00 -2.24399847e+00 -1.34410278e+00 | -5.29418330e+00 -2.24399829e+00 -1.34410392e+00 ERR 49 -1.53227867e+01 9.93640150e+00 7.57911162e-01 | -1.53227870e+01 9.93640134e+00 7.57910961e-01 ERR 50 -2.12049143e+01 -1.09270871e+02 -8.39092545e+01 | -2.12049143e+01 -1.09270871e+02 -8.39092548e+01 51 -1.06852813e+01 -4.67344826e-01 5.36692755e+00 | -1.06852812e+01 -4.67344834e-01 5.36692754e+00 ERR 52 -1.41610267e+02 -1.71253738e+02 5.33146277e+01 | -1.41610267e+02 -1.71253738e+02 5.33146278e+01 53 1.30922694e+02 9.33466855e+01 9.89087116e+01 | 1.30922694e+02 9.33466855e+01 9.89087117e+01 54 1.06445659e+01 -2.03558678e+01 1.10115450e+01 | 1.06445660e+01 -2.03558679e+01 1.10115450e+01 55 1.73325345e+01 -4.84819611e+01 -8.00206532e+01 | 1.73325346e+01 -4.84819611e+01 -8.00206531e+01 56 -8.96000960e+00 3.14493022e+00 5.83258744e+00 | -8.96000965e+00 3.14493028e+00 5.83258729e+00 ERR 57 -4.94905717e-02 3.30759980e+00 -3.50707618e+00 | -4.94905474e-02 3.30760006e+00 -3.50707620e+00 ERR 58 -3.37212235e+00 -2.09617328e+00 7.01462810e-01 | -3.37212242e+00 -2.09617312e+00 7.01462911e-01 ERR 59 -1.28375040e+01 1.03566733e+01 -4.41547777e+00 | -1.28375039e+01 1.03566732e+01 -4.41547789e+00 ERR 60 4.34739885e+00 6.30215450e+00 -7.85307341e+00 | 4.34739889e+00 6.30215447e+00 -7.85307340e+00 61 2.46767058e+01 2.50146331e+01 -7.36975043e+00 | 2.46767058e+01 2.50146331e+01 -7.36975041e+00 62 8.39351753e+01 4.89387899e+01 9.30330630e+00 | 8.39351752e+01 4.89387899e+01 9.30330618e+00 ERR 63 -2.47679811e+00 1.53327797e+01 -1.27516004e+01 | -2.47679810e+00 1.53327799e+01 -1.27516002e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than 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: F Comment: Periodic boundary conditions were NOT supported correctly for at least one configuration that the model was able to compute. This is an error in the implementation of the model. === Verification check vc-periodicity-support end (2023-08-17 15:17:37) ===