!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 Supported species : Br Cl Cs F I K Li Na Rb random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TTT (Configuration in file "config-Br-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 123.193086876 2^p V(r_1,...,r_N) = 123.193086876 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 -6.09869993e+01 -7.21507089e+01 -7.95282564e+01 | -6.09869993e+01 -7.21507089e+01 -7.95282564e+01 1 5.68780465e+01 3.68040857e+01 -4.21223462e+01 | 5.68780465e+01 3.68040857e+01 -4.21223462e+01 2 4.96999541e+01 -4.97536802e+01 6.12784408e+01 | 4.96999541e+01 -4.97536802e+01 6.12784408e+01 3 -4.55910013e+01 8.51003034e+01 6.03721619e+01 | -4.55910013e+01 8.51003034e+01 6.03721619e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TTF (Configuration in file "config-Br-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 146.473181315 2^p V(r_1,...,r_N) = 146.473181315 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 -7.70829593e+01 -6.02298508e+01 -5.20862527e+01 | -7.70829593e+01 -6.02298508e+01 -5.20862527e+01 1 6.30415175e+01 4.37804444e+01 -7.61601082e+01 | 6.30415175e+01 4.37804444e+01 -7.61601082e+01 2 7.67073308e+01 -8.03887614e+01 8.26210262e+01 | 7.67073308e+01 -8.03887614e+01 8.26210262e+01 3 -6.26658890e+01 9.68381678e+01 4.56253347e+01 | -6.26658890e+01 9.68381678e+01 4.56253347e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TFT (Configuration in file "config-Br-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 173.09290979 2^p V(r_1,...,r_N) = 173.09290979 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 -6.83824040e+01 -8.17494622e+01 -1.07039840e+02 | -6.83824040e+01 -8.17494622e+01 -1.07039840e+02 1 9.29157207e+01 8.94513151e+01 -5.54213236e+01 | 9.29157207e+01 8.94513151e+01 -5.54213236e+01 2 6.36562945e+01 -8.21082695e+01 8.40984931e+01 | 6.36562945e+01 -8.21082695e+01 8.40984931e+01 3 -8.81896111e+01 7.44064166e+01 7.83626706e+01 | -8.81896111e+01 7.44064166e+01 7.83626706e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TFF (Configuration in file "config-Br-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 230.532892101 2^p V(r_1,...,r_N) = 230.532892101 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 -1.06703053e+02 -1.04037374e+02 -1.57467531e+02 | -1.06703053e+02 -1.04037374e+02 -1.57467531e+02 1 8.34583730e+01 9.13840183e+01 -6.71496595e+01 | 8.34583730e+01 9.13840183e+01 -6.71496595e+01 2 1.27183460e+02 -9.50540827e+01 1.30632898e+02 | 1.27183460e+02 -9.50540827e+01 1.30632898e+02 3 -1.03938780e+02 1.07707438e+02 9.39842921e+01 | -1.03938780e+02 1.07707438e+02 9.39842921e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = FTT (Configuration in file "config-Br-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 169.874659156 2^p V(r_1,...,r_N) = 169.874659156 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 -9.25611696e+01 -6.79762746e+01 -8.62306106e+01 | -9.25611696e+01 -6.79762746e+01 -8.62306106e+01 1 7.19354859e+01 8.16025665e+01 -7.42240872e+01 | 7.19354859e+01 8.16025665e+01 -7.42240872e+01 2 8.65423351e+01 -9.14290022e+01 7.71262067e+01 | 8.65423351e+01 -9.14290022e+01 7.71262067e+01 3 -6.59166514e+01 7.78027102e+01 8.33284911e+01 | -6.59166514e+01 7.78027102e+01 8.33284911e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = FTF (Configuration in file "config-Br-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 123.18097019 2^p V(r_1,...,r_N) = 123.18097019 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 -7.35208051e+01 -7.00409621e+01 -5.45360740e+01 | -7.35208051e+01 -7.00409621e+01 -5.45360740e+01 1 5.51211531e+01 6.24524269e+01 -6.43113203e+01 | 5.51211531e+01 6.24524269e+01 -6.43113203e+01 2 6.52719082e+01 -3.78645254e+01 8.12936445e+01 | 6.52719082e+01 -3.78645254e+01 8.12936445e+01 3 -4.68722562e+01 4.54530606e+01 3.75537498e+01 | -4.68722562e+01 4.54530606e+01 3.75537498e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = FFT (Configuration in file "config-Br-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 214.643279987 2^p V(r_1,...,r_N) = 214.643279987 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 -7.44530025e+01 -7.03705973e+01 -9.85522163e+01 | -7.44530025e+01 -7.03705973e+01 -9.85522163e+01 1 9.85458610e+01 8.73449569e+01 -7.65014777e+01 | 9.85458610e+01 8.73449569e+01 -7.65014777e+01 2 1.12294588e+02 -1.33506405e+02 1.02506036e+02 | 1.12294588e+02 -1.33506405e+02 1.02506036e+02 3 -1.36387446e+02 1.16532046e+02 7.25476584e+01 | -1.36387446e+02 1.16532046e+02 7.25476584e+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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 99.8094567755 2^p V(r_1,...,r_N) = 99.8094567755 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 -4.78279884e+01 -3.63156707e+01 -5.51558333e+01 | -4.78279884e+01 -3.63156707e+01 -5.51558333e+01 1 3.74656624e+01 4.39316469e+01 -3.64215430e+01 | 3.74656624e+01 4.39316469e+01 -3.64215430e+01 2 5.48809936e+01 -4.82361493e+01 5.17586674e+01 | 5.48809936e+01 -4.82361493e+01 5.17586674e+01 3 -4.45186677e+01 4.06201730e+01 3.98187089e+01 | -4.45186677e+01 4.06201730e+01 3.98187089e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TTF (Configuration in file "config-Cl-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 102.984554073 2^p V(r_1,...,r_N) = 102.984554073 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 -4.36839176e+01 -3.97064334e+01 -4.42958745e+01 | -4.36839176e+01 -3.97064334e+01 -4.42958745e+01 1 3.98518628e+01 4.65173674e+01 -4.27966077e+01 | 3.98518628e+01 4.65173674e+01 -4.27966077e+01 2 5.72475414e+01 -5.16995123e+01 5.03352039e+01 | 5.72475414e+01 -5.16995123e+01 5.03352039e+01 3 -5.34154866e+01 4.48885783e+01 3.67572784e+01 | -5.34154866e+01 4.48885783e+01 3.67572784e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 76.9275609509 2^p V(r_1,...,r_N) = 76.9275609509 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 -3.02092751e+01 -2.89373099e+01 -2.59008165e+01 | -3.02092751e+01 -2.89373099e+01 -2.59008165e+01 1 3.44993212e+01 2.72448395e+01 -4.82774645e+01 | 3.44993212e+01 2.72448395e+01 -4.82774645e+01 2 3.13430077e+01 -3.95278757e+01 4.88368833e+01 | 3.13430077e+01 -3.95278757e+01 4.88368833e+01 3 -3.56330538e+01 4.12203462e+01 2.53413976e+01 | -3.56330538e+01 4.12203462e+01 2.53413976e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TFF (Configuration in file "config-Cl-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 78.9252430244 2^p V(r_1,...,r_N) = 78.9252430244 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 -3.28087885e+01 -4.68603548e+01 -3.97130695e+01 | -3.28087885e+01 -4.68603548e+01 -3.97130695e+01 1 3.33756422e+01 3.01369758e+01 -3.53646482e+01 | 3.33756422e+01 3.01369758e+01 -3.53646482e+01 2 2.77396572e+01 -3.23866121e+01 2.96673829e+01 | 2.77396572e+01 -3.23866121e+01 2.96673829e+01 3 -2.83065109e+01 4.91099910e+01 4.54103348e+01 | -2.83065109e+01 4.91099910e+01 4.54103348e+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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 56.8369970719 2^p V(r_1,...,r_N) = 56.8369970719 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 -2.58573950e+01 -2.51480122e+01 -2.46571264e+01 | -2.58573950e+01 -2.51480122e+01 -2.46571264e+01 1 3.66467234e+01 3.01698549e+01 -2.79175841e+01 | 3.66467234e+01 3.01698549e+01 -2.79175841e+01 2 1.74080069e+01 -2.73567300e+01 2.52859980e+01 | 1.74080069e+01 -2.73567300e+01 2.52859980e+01 3 -2.81973353e+01 2.23348872e+01 2.72887126e+01 | -2.81973353e+01 2.23348872e+01 2.72887126e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = FTF (Configuration in file "config-Cl-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 70.9863153859 2^p V(r_1,...,r_N) = 70.9863153859 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 -2.67975429e+01 -4.32114160e+01 -3.86386028e+01 | -2.67975429e+01 -4.32114160e+01 -3.86386028e+01 1 2.70463633e+01 3.08008113e+01 -2.98763704e+01 | 2.70463633e+01 3.08008113e+01 -2.98763704e+01 2 3.35001912e+01 -2.26999294e+01 2.09939314e+01 | 3.35001912e+01 -2.26999294e+01 2.09939314e+01 3 -3.37490115e+01 3.51105341e+01 4.75210417e+01 | -3.37490115e+01 3.51105341e+01 4.75210417e+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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 125.528368983 2^p V(r_1,...,r_N) = 125.528368983 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 -5.78691478e+01 -4.81881138e+01 -4.94040010e+01 | -5.78691478e+01 -4.81881138e+01 -4.94040010e+01 1 5.40650733e+01 3.36105839e+01 -5.70212347e+01 | 5.40650733e+01 3.36105839e+01 -5.70212347e+01 2 5.55099896e+01 -6.55476423e+01 6.96484366e+01 | 5.55099896e+01 -6.55476423e+01 6.96484366e+01 3 -5.17059152e+01 8.01251722e+01 3.67767992e+01 | -5.17059152e+01 8.01251722e+01 3.67767992e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TTT (Configuration in file "config-Cs-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 564.160729817 2^p V(r_1,...,r_N) = 564.160729817 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 -3.82561150e+02 -2.50225566e+02 -2.26430515e+02 | -3.82561150e+02 -2.50225566e+02 -2.26430515e+02 1 1.94539224e+02 4.07814535e+02 -5.39128217e+02 | 1.94539224e+02 4.07814535e+02 -5.39128217e+02 2 5.52211299e+02 -5.60542886e+02 4.07872939e+02 | 5.52211299e+02 -5.60542886e+02 4.07872939e+02 3 -3.64189373e+02 4.02953916e+02 3.57685793e+02 | -3.64189373e+02 4.02953916e+02 3.57685793e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TTF (Configuration in file "config-Cs-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 489.556024912 2^p V(r_1,...,r_N) = 489.556024912 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 -3.95965194e+02 -3.48546411e+02 -3.42961575e+02 | -3.95965194e+02 -3.48546411e+02 -3.42961575e+02 1 4.85591474e+02 4.20344174e+02 -3.24220635e+02 | 4.85591474e+02 4.20344174e+02 -3.24220635e+02 2 2.15794982e+02 -3.17143038e+02 2.42482408e+02 | 2.15794982e+02 -3.17143038e+02 2.42482408e+02 3 -3.05421262e+02 2.45345275e+02 4.24699802e+02 | -3.05421262e+02 2.45345275e+02 4.24699802e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TFT (Configuration in file "config-Cs-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 489.780668552 2^p V(r_1,...,r_N) = 489.780668552 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 -8.20278728e+02 -5.79670608e+02 -6.75358662e+01 | -8.20278728e+02 -5.79670608e+02 -6.75358662e+01 1 8.11455176e+02 5.48709053e+02 -2.76817030e+02 | 8.11455176e+02 5.48709053e+02 -2.76817030e+02 2 1.15425947e+02 -1.48878426e+02 1.26608872e+02 | 1.15425947e+02 -1.48878426e+02 1.26608872e+02 3 -1.06602396e+02 1.79839981e+02 2.17744024e+02 | -1.06602396e+02 1.79839981e+02 2.17744024e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TFF (Configuration in file "config-Cs-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 653.998657708 2^p V(r_1,...,r_N) = 653.998657708 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 -5.60438282e+02 -5.71227352e+02 -5.36157701e+02 | -5.60438282e+02 -5.71227352e+02 -5.36157701e+02 1 3.54839909e+02 4.07665690e+02 -3.55989002e+02 | 3.54839909e+02 4.07665690e+02 -3.55989002e+02 2 5.85724617e+02 -3.15114011e+02 5.29169209e+02 | 5.85724617e+02 -3.15114011e+02 5.29169209e+02 3 -3.80126244e+02 4.78675673e+02 3.62977493e+02 | -3.80126244e+02 4.78675673e+02 3.62977493e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = FTT (Configuration in file "config-Cs-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 360.777320682 2^p V(r_1,...,r_N) = 360.777320682 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 -9.49826536e+01 -9.86414743e+01 -7.60612866e+01 | -9.49826536e+01 -9.86414743e+01 -7.60612866e+01 1 2.24240925e+02 1.83181939e+02 -4.45597790e+02 | 2.24240925e+02 1.83181939e+02 -4.45597790e+02 2 3.10843717e+02 -3.54994058e+02 1.56178482e+02 | 3.10843717e+02 -3.54994058e+02 1.56178482e+02 3 -4.40101988e+02 2.70453593e+02 3.65480595e+02 | -4.40101988e+02 2.70453593e+02 3.65480595e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = FTF (Configuration in file "config-Cs-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 423.416225081 2^p V(r_1,...,r_N) = 423.416225081 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 -3.72265128e+02 -4.08811996e+02 -3.19794740e+02 | -3.72265128e+02 -4.08811996e+02 -3.19794740e+02 1 2.99566974e+02 2.53482458e+02 -2.71547200e+02 | 2.99566974e+02 2.53482458e+02 -2.71547200e+02 2 2.59346322e+02 -2.05053468e+02 3.26889777e+02 | 2.59346322e+02 -2.05053468e+02 3.26889777e+02 3 -1.86648168e+02 3.60383007e+02 2.64452164e+02 | -1.86648168e+02 3.60383007e+02 2.64452164e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = FFT (Configuration in file "config-Cs-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 222.789797183 2^p V(r_1,...,r_N) = 222.789797183 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 -1.39487260e+02 -1.25801619e+02 -1.40667288e+02 | -1.39487260e+02 -1.25801619e+02 -1.40667288e+02 1 1.57694600e+02 1.58966284e+02 -1.72154828e+02 | 1.57694600e+02 1.58966284e+02 -1.72154828e+02 2 1.49854458e+02 -2.13461208e+02 1.26055395e+02 | 1.49854458e+02 -2.13461208e+02 1.26055395e+02 3 -1.68061799e+02 1.80296543e+02 1.86766720e+02 | -1.68061799e+02 1.80296543e+02 1.86766720e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TTT (Configuration in file "config-F-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 13.5340685648 2^p V(r_1,...,r_N) = 13.5340685648 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 -6.96678849e+00 -6.01511768e+00 -6.66286178e+00 | -6.96678849e+00 -6.01511768e+00 -6.66286178e+00 1 6.96753584e+00 6.02784153e+00 -9.30177460e+00 | 6.96753584e+00 6.02784153e+00 -9.30177460e+00 2 7.09247355e+00 -9.14380737e+00 9.11437105e+00 | 7.09247355e+00 -9.14380737e+00 9.11437105e+00 3 -7.09322090e+00 9.13108353e+00 6.85026533e+00 | -7.09322090e+00 9.13108353e+00 6.85026533e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TTF (Configuration in file "config-F-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 16.1237142617 2^p V(r_1,...,r_N) = 16.1237142617 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 -7.52597508e+00 -7.02671124e+00 -7.68849265e+00 | -7.52597508e+00 -7.02671124e+00 -7.68849265e+00 1 8.34799645e+00 5.08171572e+00 -9.52000499e+00 | 8.34799645e+00 5.08171572e+00 -9.52000499e+00 2 9.27813596e+00 -1.05150609e+01 1.14455556e+01 | 9.27813596e+00 -1.05150609e+01 1.14455556e+01 3 -1.01001573e+01 1.24600564e+01 5.76294206e+00 | -1.01001573e+01 1.24600564e+01 5.76294206e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TFT (Configuration in file "config-F-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 16.9713027215 2^p V(r_1,...,r_N) = 16.9713027215 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 -1.20709448e+01 -8.89746773e+00 -1.19152660e+01 | -1.20709448e+01 -8.89746773e+00 -1.19152660e+01 1 8.43779649e+00 1.10144602e+01 -6.78482289e+00 | 8.43779649e+00 1.10144602e+01 -6.78482289e+00 2 1.01618026e+01 -9.14439271e+00 1.15438717e+01 | 1.01618026e+01 -9.14439271e+00 1.15438717e+01 3 -6.52865435e+00 7.02740029e+00 7.15621721e+00 | -6.52865435e+00 7.02740029e+00 7.15621721e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TFF (Configuration in file "config-F-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14.8509759061 2^p V(r_1,...,r_N) = 14.8509759061 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 -6.58693654e+00 -5.36883277e+00 -6.87717817e+00 | -6.58693654e+00 -5.36883277e+00 -6.87717817e+00 1 6.53920924e+00 8.78218809e+00 -8.97709583e+00 | 6.53920924e+00 8.78218809e+00 -8.97709583e+00 2 9.80545898e+00 -1.18861770e+01 6.91978012e+00 | 9.80545898e+00 -1.18861770e+01 6.91978012e+00 3 -9.75773169e+00 8.47282164e+00 8.93449388e+00 | -9.75773169e+00 8.47282164e+00 8.93449388e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = FTT (Configuration in file "config-F-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 9.09691771085 2^p V(r_1,...,r_N) = 9.09691771085 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 -6.43851773e+00 -4.60581967e+00 -6.98339325e+00 | -6.43851773e+00 -4.60581967e+00 -6.98339325e+00 1 6.61070366e+00 5.58192910e+00 -4.00013404e+00 | 6.61070366e+00 5.58192910e+00 -4.00013404e+00 2 4.53499086e+00 -5.71940972e+00 4.72626143e+00 | 4.53499086e+00 -5.71940972e+00 4.72626143e+00 3 -4.70717679e+00 4.74330030e+00 6.25726587e+00 | -4.70717679e+00 4.74330030e+00 6.25726587e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = FTF (Configuration in file "config-F-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 12.3582843836 2^p V(r_1,...,r_N) = 12.3582843836 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 -9.24232902e+00 -6.50462784e+00 -1.06713957e+01 | -9.24232902e+00 -6.50462784e+00 -1.06713957e+01 1 6.53530364e+00 6.36098278e+00 -4.94066750e+00 | 6.53530364e+00 6.36098278e+00 -4.94066750e+00 2 7.81810026e+00 -5.21876778e+00 1.07438264e+01 | 7.81810026e+00 -5.21876778e+00 1.07438264e+01 3 -5.11107488e+00 5.36241285e+00 4.86823681e+00 | -5.11107488e+00 5.36241285e+00 4.86823681e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = FFT (Configuration in file "config-F-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14.3482712977 2^p V(r_1,...,r_N) = 14.3482712977 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 -8.00202571e+00 -8.45641378e+00 -1.18345225e+01 | -8.00202571e+00 -8.45641378e+00 -1.18345225e+01 1 7.99213141e+00 6.79009852e+00 -4.66346456e+00 | 7.99213141e+00 6.79009852e+00 -4.66346456e+00 2 7.50250074e+00 -7.09277353e+00 1.06882045e+01 | 7.50250074e+00 -7.09277353e+00 1.06882045e+01 3 -7.49260645e+00 8.75908878e+00 5.80978259e+00 | -7.49260645e+00 8.75908878e+00 5.80978259e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = TTT (Configuration in file "config-I-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 288.060059317 2^p V(r_1,...,r_N) = 288.060059317 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 -6.27795765e+01 -1.13812008e+02 -1.04654432e+02 | -6.27795765e+01 -1.13812008e+02 -1.04654432e+02 1 1.38620642e+02 1.23489600e+02 -1.40783003e+02 | 1.38620642e+02 1.23489600e+02 -1.40783003e+02 2 1.33861998e+02 -1.22206261e+02 1.17976070e+02 | 1.33861998e+02 -1.22206261e+02 1.17976070e+02 3 -2.09703064e+02 1.12528669e+02 1.27461365e+02 | -2.09703064e+02 1.12528669e+02 1.27461365e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = TTF (Configuration in file "config-I-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 307.054404882 2^p V(r_1,...,r_N) = 307.054404882 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 -1.58323390e+02 -1.14094853e+02 -1.47760252e+02 | -1.58323390e+02 -1.14094853e+02 -1.47760252e+02 1 1.42256981e+02 1.62592934e+02 -1.30844030e+02 | 1.42256981e+02 1.62592934e+02 -1.30844030e+02 2 1.20678410e+02 -1.59564563e+02 1.78614520e+02 | 1.20678410e+02 -1.59564563e+02 1.78614520e+02 3 -1.04612001e+02 1.11066482e+02 9.99897618e+01 | -1.04612001e+02 1.11066482e+02 9.99897618e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = TFT (Configuration in file "config-I-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 373.599790988 2^p V(r_1,...,r_N) = 373.599790988 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 -1.36322572e+02 -2.06554302e+02 -1.36949951e+02 | -1.36322572e+02 -2.06554302e+02 -1.36949951e+02 1 9.95032721e+01 1.62842132e+02 -1.86951299e+02 | 9.95032721e+01 1.62842132e+02 -1.86951299e+02 2 2.24552623e+02 -1.13483526e+02 1.40495355e+02 | 2.24552623e+02 -1.13483526e+02 1.40495355e+02 3 -1.87733323e+02 1.57195696e+02 1.83405895e+02 | -1.87733323e+02 1.57195696e+02 1.83405895e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = TFF (Configuration in file "config-I-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 176.343860298 2^p V(r_1,...,r_N) = 176.343860298 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 -7.39399456e+01 -6.01161231e+01 -8.34341927e+01 | -7.39399456e+01 -6.01161231e+01 -8.34341927e+01 1 6.66369942e+01 9.08393878e+01 -7.37555950e+01 | 6.66369942e+01 9.08393878e+01 -7.37555950e+01 2 9.11216499e+01 -1.01838772e+02 6.40225507e+01 | 9.11216499e+01 -1.01838772e+02 6.40225507e+01 3 -8.38186986e+01 7.11155074e+01 9.31672369e+01 | -8.38186986e+01 7.11155074e+01 9.31672369e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = FTT (Configuration in file "config-I-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 202.404241334 2^p V(r_1,...,r_N) = 202.404241334 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 -1.08000791e+02 -7.47127385e+01 -1.19135705e+02 | -1.08000791e+02 -7.47127385e+01 -1.19135705e+02 1 6.33301042e+01 6.58759196e+01 -6.39367618e+01 | 6.33301042e+01 6.58759196e+01 -6.39367618e+01 2 1.22938800e+02 -1.02596920e+02 9.32391538e+01 | 1.22938800e+02 -1.02596920e+02 9.32391538e+01 3 -7.82681134e+01 1.11433739e+02 8.98333131e+01 | -7.82681134e+01 1.11433739e+02 8.98333131e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = FTF (Configuration in file "config-I-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 245.558163205 2^p V(r_1,...,r_N) = 245.558163205 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 -9.57692531e+01 -8.23461548e+01 -7.49745144e+01 | -9.57692531e+01 -8.23461548e+01 -7.49745144e+01 1 1.11025689e+02 8.31175181e+01 -1.46675187e+02 | 1.11025689e+02 8.31175181e+01 -1.46675187e+02 2 1.01870160e+02 -1.37651478e+02 1.23120102e+02 | 1.01870160e+02 -1.37651478e+02 1.23120102e+02 3 -1.17126595e+02 1.36880114e+02 9.85295995e+01 | -1.17126595e+02 1.36880114e+02 9.85295995e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = FFT (Configuration in file "config-I-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 234.887413919 2^p V(r_1,...,r_N) = 234.887413919 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 -1.23376161e+02 -1.37108273e+02 -1.10563617e+02 | -1.23376161e+02 -1.37108273e+02 -1.10563617e+02 1 9.16712190e+01 9.03386572e+01 -9.93477513e+01 | 9.16712190e+01 9.03386572e+01 -9.93477513e+01 2 1.10723109e+02 -7.85958239e+01 9.99397984e+01 | 1.10723109e+02 -7.85958239e+01 9.99397984e+01 3 -7.90181669e+01 1.25365440e+02 1.09971570e+02 | -7.90181669e+01 1.25365440e+02 1.09971570e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = TTT (Configuration in file "config-K-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 129.842499693 2^p V(r_1,...,r_N) = 129.842499693 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 -6.39441048e+01 -6.82507295e+01 -6.03185024e+01 | -6.39441048e+01 -6.82507295e+01 -6.03185024e+01 1 6.94857999e+01 6.25382029e+01 -6.87283148e+01 | 6.94857999e+01 6.25382029e+01 -6.87283148e+01 2 6.52930694e+01 -6.63675476e+01 6.69306503e+01 | 6.52930694e+01 -6.63675476e+01 6.69306503e+01 3 -7.08347645e+01 7.20800742e+01 6.21161669e+01 | -7.08347645e+01 7.20800742e+01 6.21161669e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = TTF (Configuration in file "config-K-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 111.581884585 2^p V(r_1,...,r_N) = 111.581884585 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 -4.22636300e+01 -3.79035787e+01 -4.58089028e+01 | -4.22636300e+01 -3.79035787e+01 -4.58089028e+01 1 2.65649793e+01 3.51254251e+01 -4.14933474e+01 | 2.65649793e+01 3.51254251e+01 -4.14933474e+01 2 1.01520476e+02 -8.67323320e+01 3.06953049e+01 | 1.01520476e+02 -8.67323320e+01 3.06953049e+01 3 -8.58218248e+01 8.95104856e+01 5.66069452e+01 | -8.58218248e+01 8.95104856e+01 5.66069452e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = TFT (Configuration in file "config-K-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 112.290405701 2^p V(r_1,...,r_N) = 112.290405701 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 -5.15556761e+01 -3.74815605e+01 -5.23898610e+01 | -5.15556761e+01 -3.74815605e+01 -5.23898610e+01 1 5.53563372e+01 7.29035652e+01 -6.16429974e+01 | 5.53563372e+01 7.29035652e+01 -6.16429974e+01 2 5.97558078e+01 -7.57413361e+01 4.49814670e+01 | 5.97558078e+01 -7.57413361e+01 4.49814670e+01 3 -6.35564689e+01 4.03193314e+01 6.90513914e+01 | -6.35564689e+01 4.03193314e+01 6.90513914e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = TFF (Configuration in file "config-K-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 111.001866815 2^p V(r_1,...,r_N) = 111.001866815 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 -5.75471954e+01 -6.90581877e+01 -5.09273930e+01 | -5.75471954e+01 -6.90581877e+01 -5.09273930e+01 1 3.88021539e+01 4.74803604e+01 -6.40615048e+01 | 3.88021539e+01 4.74803604e+01 -6.40615048e+01 2 7.10528218e+01 -4.25107610e+01 3.83950951e+01 | 7.10528218e+01 -4.25107610e+01 3.83950951e+01 3 -5.23077802e+01 6.40885884e+01 7.65938027e+01 | -5.23077802e+01 6.40885884e+01 7.65938027e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = FTT (Configuration in file "config-K-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 123.876001239 2^p V(r_1,...,r_N) = 123.876001239 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 -6.79777340e+01 -8.15637831e+01 -4.58440476e+01 | -6.79777340e+01 -8.15637831e+01 -4.58440476e+01 1 6.53539439e+01 6.44391340e+01 -8.39597840e+01 | 6.53539439e+01 6.44391340e+01 -8.39597840e+01 2 4.74628326e+01 -4.81317796e+01 6.81609100e+01 | 4.74628326e+01 -4.81317796e+01 6.81609100e+01 3 -4.48390426e+01 6.52564288e+01 6.16429216e+01 | -4.48390426e+01 6.52564288e+01 6.16429216e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = FTF (Configuration in file "config-K-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 186.32764093 2^p V(r_1,...,r_N) = 186.32764093 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 -1.28403998e+02 -7.41606429e+01 -1.19900656e+02 | -1.28403998e+02 -7.41606429e+01 -1.19900656e+02 1 7.47800695e+01 7.72854998e+01 -8.85657881e+01 | 7.47800695e+01 7.72854998e+01 -8.85657881e+01 2 1.23654237e+02 -7.60508177e+01 1.26880811e+02 | 1.23654237e+02 -7.60508177e+01 1.26880811e+02 3 -7.00303084e+01 7.29259609e+01 8.15856337e+01 | -7.00303084e+01 7.29259609e+01 8.15856337e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = FFT (Configuration in file "config-K-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 230.712519286 2^p V(r_1,...,r_N) = 230.712519286 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 -9.30852925e+01 -9.21228956e+01 -1.22410992e+02 | -9.30852925e+01 -9.21228956e+01 -1.22410992e+02 1 1.27858322e+02 1.10001474e+02 -1.04848418e+02 | 1.27858322e+02 1.10001474e+02 -1.04848418e+02 2 9.92192799e+01 -1.41222911e+02 1.19763164e+02 | 9.92192799e+01 -1.41222911e+02 1.19763164e+02 3 -1.33992310e+02 1.23344332e+02 1.07496247e+02 | -1.33992310e+02 1.23344332e+02 1.07496247e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TTT (Configuration in file "config-Li-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20.158578049 2^p V(r_1,...,r_N) = 20.158578049 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 -1.37394713e+01 -1.59826477e+01 -2.14268400e+01 | -1.37394713e+01 -1.59826477e+01 -2.14268400e+01 1 5.84255029e+00 8.75033493e+00 -6.85026203e+00 | 5.84255029e+00 8.75033493e+00 -6.85026203e+00 2 1.87383259e+01 -8.72380244e+00 1.24402808e+01 | 1.87383259e+01 -8.72380244e+00 1.24402808e+01 3 -1.08414049e+01 1.59561152e+01 1.58368213e+01 | -1.08414049e+01 1.59561152e+01 1.58368213e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TTF (Configuration in file "config-Li-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 28.2164345304 2^p V(r_1,...,r_N) = 28.2164345304 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 -2.18626281e+01 -1.77904218e+01 -2.22042561e+01 | -2.18626281e+01 -1.77904218e+01 -2.22042561e+01 1 1.41759360e+01 2.10793381e+01 -1.30079220e+01 | 1.41759360e+01 2.10793381e+01 -1.30079220e+01 2 2.17563001e+01 -1.57814119e+01 2.07072475e+01 | 2.17563001e+01 -1.57814119e+01 2.07072475e+01 3 -1.40696080e+01 1.24924956e+01 1.45049305e+01 | -1.40696080e+01 1.24924956e+01 1.45049305e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TFT (Configuration in file "config-Li-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 7.48958533793 2^p V(r_1,...,r_N) = 7.48958533793 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 -6.04040494e+00 -4.94663869e+00 -6.03273970e+00 | -6.04040494e+00 -4.94663869e+00 -6.03273970e+00 1 4.46636566e+00 7.10415003e+00 -6.31209348e+00 | 4.46636566e+00 7.10415003e+00 -6.31209348e+00 2 7.06581184e+00 -7.70087933e+00 6.13399876e+00 | 7.06581184e+00 -7.70087933e+00 6.13399876e+00 3 -5.49177256e+00 5.54336799e+00 6.21083442e+00 | -5.49177256e+00 5.54336799e+00 6.21083442e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TFF (Configuration in file "config-Li-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 15.1491315814 2^p V(r_1,...,r_N) = 15.1491315814 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 -1.37715339e+01 -1.06675766e+01 -1.07092898e+01 | -1.37715339e+01 -1.06675766e+01 -1.07092898e+01 1 6.93554715e+00 1.05676054e+01 -1.15889948e+01 | 6.93554715e+00 1.05676054e+01 -1.15889948e+01 2 1.41413143e+01 -7.41423454e+00 1.70067658e+01 | 1.41413143e+01 -7.41423454e+00 1.70067658e+01 3 -7.30532752e+00 7.51420578e+00 5.29151883e+00 | -7.30532752e+00 7.51420578e+00 5.29151883e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FTT (Configuration in file "config-Li-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 13.3763498507 2^p V(r_1,...,r_N) = 13.3763498507 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 -8.53879832e+00 -7.45582011e+00 -7.07145003e+00 | -8.53879832e+00 -7.45582011e+00 -7.07145003e+00 1 1.30561719e+01 9.54272838e+00 -1.25113159e+01 | 1.30561719e+01 9.54272838e+00 -1.25113159e+01 2 6.36342391e+00 -9.13954052e+00 4.53041212e+00 | 6.36342391e+00 -9.13954052e+00 4.53041212e+00 3 -1.08807974e+01 7.05263226e+00 1.50523538e+01 | -1.08807974e+01 7.05263226e+00 1.50523538e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FTF (Configuration in file "config-Li-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 15.7486957024 2^p V(r_1,...,r_N) = 15.7486957024 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 -1.16729073e+01 -1.27876446e+01 -9.01850994e+00 | -1.16729073e+01 -1.27876446e+01 -9.01850994e+00 1 8.98170447e+00 9.57479853e+00 -1.10907998e+01 | 8.98170447e+00 9.57479853e+00 -1.10907998e+01 2 1.25750671e+01 -9.66937864e+00 7.22708614e+00 | 1.25750671e+01 -9.66937864e+00 7.22708614e+00 3 -9.88386420e+00 1.28822247e+01 1.28822236e+01 | -9.88386420e+00 1.28822247e+01 1.28822236e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FFT (Configuration in file "config-Li-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 9.37105953299 2^p V(r_1,...,r_N) = 9.37105953299 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 -6.53017641e+00 -7.18119696e+00 -7.23926773e+00 | -6.53017641e+00 -7.18119696e+00 -7.23926773e+00 1 7.00336094e+00 8.60016166e+00 -7.74192505e+00 | 7.00336094e+00 8.60016166e+00 -7.74192505e+00 2 6.13515362e+00 -7.80211229e+00 6.76553664e+00 | 6.13515362e+00 -7.80211229e+00 6.76553664e+00 3 -6.60833815e+00 6.38314759e+00 8.21565615e+00 | -6.60833815e+00 6.38314759e+00 8.21565615e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 32.4003866922 2^p V(r_1,...,r_N) = 32.4003866922 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 -2.39701383e+01 -1.65101615e+01 -2.04113433e+01 | -2.39701383e+01 -1.65101615e+01 -2.04113433e+01 1 1.14046549e+01 1.51283979e+01 -1.57073665e+01 | 1.14046549e+01 1.51283979e+01 -1.57073665e+01 2 2.70016360e+01 -1.79090912e+01 2.12613300e+01 | 2.70016360e+01 -1.79090912e+01 2.12613300e+01 3 -1.44361527e+01 1.92908548e+01 1.48573798e+01 | -1.44361527e+01 1.92908548e+01 1.48573798e+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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 42.5966767653 2^p V(r_1,...,r_N) = 42.5966767653 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 -1.85514928e+01 -1.26844781e+01 -1.37920596e+01 | -1.85514928e+01 -1.26844781e+01 -1.37920596e+01 1 1.99409512e+01 2.79312453e+01 -3.07076341e+01 | 1.99409512e+01 2.79312453e+01 -3.07076341e+01 2 2.69506651e+01 -3.26842606e+01 1.62296847e+01 | 2.69506651e+01 -3.26842606e+01 1.62296847e+01 3 -2.83401235e+01 1.74374935e+01 2.82700090e+01 | -2.83401235e+01 1.74374935e+01 2.82700090e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = TFT (Configuration in file "config-Na-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 17.6204871217 2^p V(r_1,...,r_N) = 17.6204871217 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 -1.03727970e+01 -1.18513895e+01 -8.43691829e+00 | -1.03727970e+01 -1.18513895e+01 -8.43691829e+00 1 8.88715096e+00 1.07767132e+01 -1.31245690e+01 | 8.88715096e+00 1.07767132e+01 -1.31245690e+01 2 1.07143678e+01 -1.06471005e+01 1.25635982e+01 | 1.07143678e+01 -1.06471005e+01 1.25635982e+01 3 -9.22872173e+00 1.17217769e+01 8.99788908e+00 | -9.22872173e+00 1.17217769e+01 8.99788908e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 45.7120824646 2^p V(r_1,...,r_N) = 45.7120824646 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 -2.79254991e+01 -1.73452095e+01 -2.26571806e+01 | -2.79254991e+01 -1.73452095e+01 -2.26571806e+01 1 2.56251806e+01 1.39766171e+01 -2.46377435e+01 | 2.56251806e+01 1.39766171e+01 -2.46377435e+01 2 2.91873419e+01 -2.68601840e+01 2.74866350e+01 | 2.91873419e+01 -2.68601840e+01 2.74866350e+01 3 -2.68870234e+01 3.02287764e+01 1.98082892e+01 | -2.68870234e+01 3.02287764e+01 1.98082892e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = FTT (Configuration in file "config-Na-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 21.4933156174 2^p V(r_1,...,r_N) = 21.4933156174 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 -1.37539680e+01 -1.18486546e+01 -1.36376581e+01 | -1.37539680e+01 -1.18486546e+01 -1.36376581e+01 1 1.64931618e+01 1.14382994e+01 -1.27775167e+01 | 1.64931618e+01 1.14382994e+01 -1.27775167e+01 2 1.02553609e+01 -1.16385763e+01 1.46293700e+01 | 1.02553609e+01 -1.16385763e+01 1.46293700e+01 3 -1.29945548e+01 1.20489315e+01 1.17858047e+01 | -1.29945548e+01 1.20489315e+01 1.17858047e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 34.0802064487 2^p V(r_1,...,r_N) = 34.0802064487 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 -2.22393927e+01 -2.25169267e+01 -1.74906216e+01 | -2.22393927e+01 -2.25169267e+01 -1.74906216e+01 1 1.58758958e+01 2.55152887e+01 -1.85358606e+01 | 1.58758958e+01 2.55152887e+01 -1.85358606e+01 2 2.30299239e+01 -1.70994900e+01 2.09760075e+01 | 2.30299239e+01 -1.70994900e+01 2.09760075e+01 3 -1.66664270e+01 1.41011280e+01 1.50504747e+01 | -1.66664270e+01 1.41011280e+01 1.50504747e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 48.8847112905 2^p V(r_1,...,r_N) = 48.8847112905 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 -2.11236202e+01 -3.31523453e+01 -3.26069434e+01 | -2.11236202e+01 -3.31523453e+01 -3.26069434e+01 1 2.84531855e+01 2.64838767e+01 -1.90980681e+01 | 2.84531855e+01 2.64838767e+01 -1.90980681e+01 2 2.31813895e+01 -2.17337034e+01 2.64289075e+01 | 2.31813895e+01 -2.17337034e+01 2.64289075e+01 3 -3.05109548e+01 2.84021720e+01 2.52761041e+01 | -3.05109548e+01 2.84021720e+01 2.52761041e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = TTT (Configuration in file "config-Rb-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 323.552308883 2^p V(r_1,...,r_N) = 323.552308883 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 -1.46125792e+02 -1.86600019e+02 -1.90643325e+02 | -1.46125792e+02 -1.86600019e+02 -1.90643325e+02 1 1.22569872e+02 1.14665806e+02 -1.32953716e+02 | 1.22569872e+02 1.14665806e+02 -1.32953716e+02 2 1.92700032e+02 -1.39612959e+02 1.46902291e+02 | 1.92700032e+02 -1.39612959e+02 1.46902291e+02 3 -1.69144113e+02 2.11547172e+02 1.76694750e+02 | -1.69144113e+02 2.11547172e+02 1.76694750e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = TTF (Configuration in file "config-Rb-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 464.470195076 2^p V(r_1,...,r_N) = 464.470195076 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 -2.48267879e+02 -2.20909354e+02 -2.92101716e+02 | -2.48267879e+02 -2.20909354e+02 -2.92101716e+02 1 2.44537456e+02 1.88589254e+02 -1.85265151e+02 | 2.44537456e+02 1.88589254e+02 -1.85265151e+02 2 1.99936366e+02 -2.18472209e+02 3.16106782e+02 | 1.99936366e+02 -2.18472209e+02 3.16106782e+02 3 -1.96205942e+02 2.50792310e+02 1.61260084e+02 | -1.96205942e+02 2.50792310e+02 1.61260084e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = TFT (Configuration in file "config-Rb-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 275.00393297 2^p V(r_1,...,r_N) = 275.00393297 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 -1.30249877e+02 -1.75285227e+02 -1.48956065e+02 | -1.30249877e+02 -1.75285227e+02 -1.48956065e+02 1 1.50868754e+02 1.16327270e+02 -1.04358224e+02 | 1.50868754e+02 1.16327270e+02 -1.04358224e+02 2 1.31361410e+02 -1.07084031e+02 1.20510151e+02 | 1.31361410e+02 -1.07084031e+02 1.20510151e+02 3 -1.51980287e+02 1.66041988e+02 1.32804138e+02 | -1.51980287e+02 1.66041988e+02 1.32804138e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = TFF (Configuration in file "config-Rb-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 222.097287916 2^p V(r_1,...,r_N) = 222.097287916 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 -1.17759694e+02 -1.53286773e+02 -8.77760563e+01 | -1.17759694e+02 -1.53286773e+02 -8.77760563e+01 1 1.30265160e+02 1.40270714e+02 -8.87173753e+01 | 1.30265160e+02 1.40270714e+02 -8.87173753e+01 2 1.10262979e+02 -9.33752267e+01 1.11866303e+02 | 1.10262979e+02 -9.33752267e+01 1.11866303e+02 3 -1.22768446e+02 1.06391286e+02 6.46271283e+01 | -1.22768446e+02 1.06391286e+02 6.46271283e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = FTT (Configuration in file "config-Rb-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 213.600835164 2^p V(r_1,...,r_N) = 213.600835164 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 -1.20447235e+02 -7.86679470e+01 -1.18656721e+02 | -1.20447235e+02 -7.86679470e+01 -1.18656721e+02 1 7.32735060e+01 9.75541801e+01 -9.13181653e+01 | 7.32735060e+01 9.75541801e+01 -9.13181653e+01 2 1.47624777e+02 -1.33263151e+02 1.08566855e+02 | 1.47624777e+02 -1.33263151e+02 1.08566855e+02 3 -1.00451048e+02 1.14376918e+02 1.01408032e+02 | -1.00451048e+02 1.14376918e+02 1.01408032e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = FTF (Configuration in file "config-Rb-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 194.522966543 2^p V(r_1,...,r_N) = 194.522966543 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 -5.84602269e+01 -8.14944412e+01 -8.75525362e+01 | -5.84602269e+01 -8.14944412e+01 -8.75525362e+01 1 1.20794079e+02 1.17211117e+02 -1.19462130e+02 | 1.20794079e+02 1.17211117e+02 -1.19462130e+02 2 7.99599703e+01 -8.94192915e+01 5.54939764e+01 | 7.99599703e+01 -8.94192915e+01 5.54939764e+01 3 -1.42293822e+02 5.37026155e+01 1.51520690e+02 | -1.42293822e+02 5.37026155e+01 1.51520690e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = FFT (Configuration in file "config-Rb-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 236.606797571 2^p V(r_1,...,r_N) = 236.606797571 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 -1.18166220e+02 -1.36331854e+02 -1.11401789e+02 | -1.18166220e+02 -1.36331854e+02 -1.11401789e+02 1 1.56438065e+02 1.15770865e+02 -1.24758265e+02 | 1.56438065e+02 1.15770865e+02 -1.24758265e+02 2 8.84512175e+01 -9.58536656e+01 1.13746152e+02 | 8.84512175e+01 -9.58536656e+01 1.13746152e+02 3 -1.26723062e+02 1.16414654e+02 1.22413902e+02 | -1.26723062e+02 1.16414654e+02 1.22413902e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb, PBC = TTT (Configuration in file "config-BrClCsFIKLiNaRb-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 255009.704985 2^p V(r_1,...,r_N) = 255009.704985 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 -3.03528133e+03 -2.47665792e+03 -5.23866423e+03 | -3.03528133e+03 -2.47665792e+03 -5.23866423e+03 1 -7.14741902e+02 1.32804295e+03 -1.65122151e+03 | -7.14741902e+02 1.32804295e+03 -1.65122151e+03 2 9.27603331e+03 -1.39256478e+04 -7.37295159e+03 | 9.27603331e+03 -1.39256478e+04 -7.37295159e+03 3 -1.39963417e+02 3.23199518e+03 2.47147822e+03 | -1.39963417e+02 3.23199518e+03 2.47147822e+03 4 -3.92812522e+03 -3.82331959e+03 -1.58180044e+03 | -3.92812522e+03 -3.82331959e+03 -1.58180044e+03 5 7.08331879e+03 1.60751145e+03 2.12813853e+03 | 7.08331879e+03 1.60751145e+03 2.12813853e+03 6 1.97362945e+02 -8.19806140e+02 1.36380060e+02 | 1.97362945e+02 -8.19806140e+02 1.36380060e+02 7 -4.03640878e+02 8.00857102e+02 -8.29569419e+02 | -4.03640878e+02 8.00857102e+02 -8.29569419e+02 8 -1.15789732e+01 1.13460897e+01 -1.61033564e+01 | -1.15789732e+01 1.13460897e+01 -1.61033564e+01 9 -6.61238932e+04 3.86134318e+03 -7.34831862e+04 | -6.61238932e+04 3.86134318e+03 -7.34831862e+04 10 -3.79395663e+02 -3.34154915e+02 7.26110488e+01 | -3.79395663e+02 -3.34154915e+02 7.26110488e+01 11 4.97885768e+02 3.84304900e+04 -3.45698476e+04 | 4.97885768e+02 3.84304900e+04 -3.45698476e+04 12 -5.88521831e+03 -4.85664583e+03 -8.73906437e+03 | -5.88521831e+03 -4.85664583e+03 -8.73906437e+03 13 1.37875769e+03 9.36519617e+02 -2.53851428e+01 | 1.37875769e+03 9.36519617e+02 -2.53851428e+01 14 2.50037640e+03 -4.24068008e+03 -6.43068436e+03 | 2.50037640e+03 -4.24068008e+03 -6.43068436e+03 15 7.03557416e+04 3.95019100e+03 7.64845230e+04 | 7.03557416e+04 3.95019100e+03 7.64845230e+04 16 -1.03649289e+04 -1.02023047e+03 1.97038830e+03 | -1.03649289e+04 -1.02023047e+03 1.97038830e+03 17 5.56128544e+01 1.14046128e+04 6.97159260e+03 | 5.56128544e+01 1.14046128e+04 6.97159260e+03 18 -1.66457524e+03 -1.03045455e+04 2.83401880e+03 | -1.66457524e+03 -1.03045455e+04 2.83401880e+03 19 -2.13754171e+01 -3.74248220e+00 1.99691915e+01 | -2.13754171e+01 -3.74248220e+00 1.99691915e+01 20 -5.27183652e+04 -4.43293155e+04 -3.46881455e+04 | -5.27183652e+04 -4.43293155e+04 -3.46881455e+04 21 5.64164552e+04 4.28776700e+04 2.16239937e+04 | 5.64164552e+04 4.28776700e+04 2.16239937e+04 22 6.61215283e+02 -1.19461617e+04 7.08090182e+03 | 6.61215283e+02 -1.19461617e+04 7.08090182e+03 23 -9.54265654e+03 1.24571612e+03 2.28663700e+02 | -9.54265654e+03 1.24571612e+03 2.28663700e+02 24 -1.71583030e+03 -3.79446466e+04 3.39487947e+04 | -1.71583030e+03 -3.79446466e+04 3.39487947e+04 25 -3.46131616e+03 4.93707440e+02 1.73443574e+03 | -3.46131616e+03 4.93707440e+02 1.73443574e+03 26 5.58494520e+05 -6.69895386e+05 1.10778157e+05 | 5.58494520e+05 -6.69895386e+05 1.10778157e+05 27 -5.58388054e+05 6.69399388e+05 -1.09502200e+05 | -5.58388054e+05 6.69399388e+05 -1.09502200e+05 28 -1.45421910e+02 2.17570082e+01 -1.16169922e+02 | -1.45421910e+02 2.17570082e+01 -1.16169922e+02 29 2.09373376e+04 1.11114124e+03 -2.34248173e+04 | 2.09373376e+04 1.11114124e+03 -2.34248173e+04 30 8.05509973e+05 -6.76083341e+05 2.71837293e+04 | 8.05509973e+05 -6.76083341e+05 2.71837293e+04 31 -8.14720228e+05 7.01291992e+05 1.20020352e+04 | -8.14720228e+05 7.01291992e+05 1.20020352e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb, PBC = TTF (Configuration in file "config-BrClCsFIKLiNaRb-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 178405.833079 2^p V(r_1,...,r_N) = 178405.833079 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 -3.63940008e+01 -1.76539565e+01 -2.83156171e+01 | -3.63940008e+01 -1.76539565e+01 -2.83156171e+01 1 8.41908708e+04 -1.17428145e+05 -8.09367691e+03 | 8.41908708e+04 -1.17428145e+05 -8.09367691e+03 2 -1.70576156e+04 -8.96954469e+03 -1.50360693e+04 | -1.70576156e+04 -8.96954469e+03 -1.50360693e+04 3 -1.42965415e+04 1.47445663e+04 -7.69988194e+03 | -1.42965415e+04 1.47445663e+04 -7.69988194e+03 4 -5.62976181e+04 -3.96104847e+04 -4.20571293e+03 | -5.62976181e+04 -3.96104847e+04 -4.20571293e+03 5 5.69213041e+04 3.93975420e+04 3.36673995e+03 | 5.69213041e+04 3.93975420e+04 3.36673995e+03 6 2.66632011e+02 -9.63028653e+03 -1.08489125e+04 | 2.66632011e+02 -9.63028653e+03 -1.08489125e+04 7 9.84201415e+01 2.39624777e+02 2.80564085e+01 | 9.84201415e+01 2.39624777e+02 2.80564085e+01 8 -8.48957421e+04 1.17581058e+05 7.78267275e+03 | -8.48957421e+04 1.17581058e+05 7.78267275e+03 9 -5.10862832e+03 4.20023271e+03 -1.12570410e+03 | -5.10862832e+03 4.20023271e+03 -1.12570410e+03 10 -9.58331605e+02 4.00073736e+01 7.46744754e+02 | -9.58331605e+02 4.00073736e+01 7.46744754e+02 11 -3.75291975e+03 4.16377167e+04 -4.70442937e+04 | -3.75291975e+03 4.16377167e+04 -4.70442937e+04 12 -2.94084496e+04 -2.44963224e+05 -2.22797201e+05 | -2.94084496e+04 -2.44963224e+05 -2.22797201e+05 13 1.11393339e+04 -3.45259148e+02 -1.11832891e+04 | 1.11393339e+04 -3.45259148e+02 -1.11832891e+04 14 2.05488069e+03 -2.52369323e+03 -3.41027952e+02 | 2.05488069e+03 -2.52369323e+03 -3.41027952e+02 15 1.45336224e+04 2.44436628e+05 2.26654872e+05 | 1.45336224e+04 2.44436628e+05 2.26654872e+05 16 -3.93706952e+02 -7.94784842e+02 -5.93974353e+02 | -3.93706952e+02 -7.94784842e+02 -5.93974353e+02 17 8.80748386e+04 2.73222814e+04 -1.08619627e+05 | 8.80748386e+04 2.73222814e+04 -1.08619627e+05 18 1.89806298e+05 -2.01326477e+05 5.76835962e+04 | 1.89806298e+05 -2.01326477e+05 5.76835962e+04 19 -3.09852481e+05 1.79131201e+05 8.81361590e+04 | -3.09852481e+05 1.79131201e+05 8.81361590e+04 20 6.25384531e+04 -1.50911007e+04 -1.42097617e+04 | 6.25384531e+04 -1.50911007e+04 -1.42097617e+04 21 1.47541543e+04 4.72681830e+04 -1.30196894e+04 | 1.47541543e+04 4.72681830e+04 -1.30196894e+04 22 -1.30265398e+04 -3.78194095e+04 2.45001940e+04 | -1.30265398e+04 -3.78194095e+04 2.45001940e+04 23 -3.29921886e+02 6.27698124e+01 2.55260788e+02 | -3.29921886e+02 6.27698124e+01 2.55260788e+02 24 -2.69473282e+04 -1.79163207e+05 -9.07771175e+04 | -2.69473282e+04 -1.79163207e+05 -9.07771175e+04 25 1.40237514e+04 -2.47542680e+03 8.31719134e+03 | 1.40237514e+04 -2.47542680e+03 8.31719134e+03 26 8.88711359e+01 -8.00867601e-01 6.10022784e+01 | 8.88711359e+01 -8.00867601e-01 6.10022784e+01 27 1.56770130e+04 1.44366834e+05 1.30309021e+05 | 1.56770130e+04 1.44366834e+05 1.30309021e+05 28 -5.33148077e+02 -4.30291540e+02 7.06394353e+01 | -5.33148077e+02 -4.30291540e+02 7.06394353e+01 29 8.66384927e+03 7.13558692e+01 7.63354350e+03 | 8.66384927e+03 7.13558692e+01 7.63354350e+03 30 6.99879657e+01 8.07971316e+01 7.33733595e+01 | 6.99879657e+01 8.07971316e+01 7.33733595e+01 31 -6.91477627e+00 8.99174935e+00 5.18946874e+00 | -6.91477627e+00 8.99174935e+00 5.18946874e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb, PBC = TFT (Configuration in file "config-BrClCsFIKLiNaRb-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 234839.737153 2^p V(r_1,...,r_N) = 234839.737153 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 -4.51050539e+01 -3.34248452e+01 -9.95079360e+00 | -4.51050539e+01 -3.34248452e+01 -9.95079360e+00 1 -4.84922541e+02 5.34599705e+02 -2.56383478e+02 | -4.84922541e+02 5.34599705e+02 -2.56383478e+02 2 1.77687147e+01 -2.66220665e+02 2.86388130e+02 | 1.77687147e+01 -2.66220665e+02 2.86388130e+02 3 -1.96639076e+01 -7.66487961e+00 1.38934337e+01 | -1.96639076e+01 -7.66487961e+00 1.38934337e+01 4 4.64430633e+02 -3.21896245e+02 -7.02091877e+01 | 4.64430633e+02 -3.21896245e+02 -7.02091877e+01 5 8.45609278e+02 3.16378478e+02 -1.25135341e+03 | 8.45609278e+02 3.16378478e+02 -1.25135341e+03 6 2.09439930e+04 -3.07633070e+04 -1.35620275e+04 | 2.09439930e+04 -3.07633070e+04 -1.35620275e+04 7 -2.11861610e+04 1.58526254e+04 2.68266410e+03 | -2.11861610e+04 1.58526254e+04 2.68266410e+03 8 -2.37678378e+03 -2.04145549e+03 4.97428770e+01 | -2.37678378e+03 -2.04145549e+03 4.97428770e+01 9 -2.23081127e+05 1.84436315e+04 -3.10762390e+05 | -2.23081127e+05 1.84436315e+04 -3.10762390e+05 10 -2.67665189e+02 -1.36308533e+03 -1.25318340e+03 | -2.67665189e+02 -1.36308533e+03 -1.25318340e+03 11 -3.17186851e+04 1.26685516e+05 -1.40666564e+05 | -3.17186851e+04 1.26685516e+05 -1.40666564e+05 12 1.17422482e+02 -3.45523676e+02 -2.79185223e+01 | 1.17422482e+02 -3.45523676e+02 -2.79185223e+01 13 9.96620282e+02 2.49830742e+02 -1.19587765e+03 | 9.96620282e+02 2.49830742e+02 -1.19587765e+03 14 1.21821239e+02 -4.61525253e+01 -9.28096770e+01 | 1.21821239e+02 -4.61525253e+01 -9.28096770e+01 15 1.73239763e+05 7.72486627e+03 2.70294364e+05 | 1.73239763e+05 7.72486627e+03 2.70294364e+05 16 -2.53309194e+02 -5.79263759e+02 -8.26033196e+02 | -2.53309194e+02 -5.79263759e+02 -8.26033196e+02 17 -3.10690892e+03 -2.99702055e+03 -3.78202400e+02 | -3.10690892e+03 -2.99702055e+03 -3.78202400e+02 18 -1.50079132e+03 -1.12749019e+03 1.63594976e+03 | -1.50079132e+03 -1.12749019e+03 1.63594976e+03 19 -1.08138443e+04 -9.07827144e+03 -1.77347818e+03 | -1.08138443e+04 -9.07827144e+03 -1.77347818e+03 20 -2.93823881e+03 -1.94926456e+03 -4.08750465e+03 | -2.93823881e+03 -1.94926456e+03 -4.08750465e+03 21 -6.74583131e+01 1.44945063e+04 1.15319779e+04 | -6.74583131e+01 1.44945063e+04 1.15319779e+04 22 6.25453484e+03 -6.27901642e+02 3.59881322e+03 | 6.25453484e+03 -6.27901642e+02 3.59881322e+03 23 -1.67987145e+03 2.67411162e+03 3.00823117e+02 | -1.67987145e+03 2.67411162e+03 3.00823117e+02 24 -1.78200270e+05 -9.35819980e+05 -6.97745556e+05 | -1.78200270e+05 -9.35819980e+05 -6.97745556e+05 25 8.04923349e+04 7.34983737e+04 -4.67602033e+03 | 8.04923349e+04 7.34983737e+04 -4.67602033e+03 26 2.63486129e+05 9.18052579e+03 2.95182894e+05 | 2.63486129e+05 9.18052579e+03 2.95182894e+05 27 -1.29425273e+05 7.40702136e+05 5.52502440e+05 | -1.29425273e+05 7.40702136e+05 5.52502440e+05 28 1.40327579e+04 -1.74387916e+04 1.16098642e+04 | 1.40327579e+04 -1.74387916e+04 1.16098642e+04 29 4.62613387e+04 -6.07531337e+03 2.80949322e+04 | 4.62613387e+04 -6.07531337e+03 2.80949322e+04 30 1.75404138e+03 -1.01657742e+03 -5.90456395e+01 | 1.75404138e+03 -1.01657742e+03 -5.90456395e+01 31 -1.86248609e+03 1.54150257e+03 9.09761188e+02 | -1.86248609e+03 1.54150257e+03 9.09761188e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb, PBC = TFF (Configuration in file "config-BrClCsFIKLiNaRb-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 46062.1009639 2^p V(r_1,...,r_N) = 46062.1009639 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 -3.80195461e+02 -1.14385121e+02 -2.73534224e+02 | -3.80195461e+02 -1.14385121e+02 -2.73534224e+02 1 -1.94234404e+03 1.63512779e+04 -2.16868114e+04 | -1.94234404e+03 1.63512779e+04 -2.16868114e+04 2 1.10556442e+02 -1.82250350e+04 2.17913579e+04 | 1.10556442e+02 -1.82250350e+04 2.17913579e+04 3 3.98832967e+00 -9.70424356e+02 8.72621226e+02 | 3.98832967e+00 -9.70424356e+02 8.72621226e+02 4 4.76351303e+02 -1.72839785e+02 -1.11005963e+03 | 4.76351303e+02 -1.72839785e+02 -1.11005963e+03 5 3.11435199e+04 -1.92350181e+04 2.60638090e+03 | 3.11435199e+04 -1.92350181e+04 2.60638090e+03 6 3.58219940e+03 -1.43006172e+04 5.90341027e+03 | 3.58219940e+03 -1.43006172e+04 5.90341027e+03 7 1.80774816e+03 -1.25555023e+04 2.12867767e+04 | 1.80774816e+03 -1.25555023e+04 2.12867767e+04 8 -1.08238485e+04 9.80108818e+01 -1.14533274e+04 | -1.08238485e+04 9.80108818e+01 -1.14533274e+04 9 -4.25722138e+02 3.17177578e+03 -3.06090199e+03 | -4.25722138e+02 3.17177578e+03 -3.06090199e+03 10 -4.91740347e+04 -2.52569575e+04 -5.26613038e+04 | -4.91740347e+04 -2.52569575e+04 -5.26613038e+04 11 -1.26623849e+02 1.35565887e+02 -1.41058356e+01 | -1.26623849e+02 1.35565887e+02 -1.41058356e+01 12 -3.20349148e+04 4.32751110e+04 -3.18493333e+04 | -3.20349148e+04 4.32751110e+04 -3.18493333e+04 13 2.46763832e+01 1.68373878e+01 -3.34158000e+01 | 2.46763832e+01 1.68373878e+01 -3.34158000e+01 14 8.78520841e+02 -3.69336651e+02 -4.05992674e+02 | 8.78520841e+02 -3.69336651e+02 -4.05992674e+02 15 2.34787998e+04 2.68758339e+04 -7.09660596e+03 | 2.34787998e+04 2.68758339e+04 -7.09660596e+03 16 -1.10405342e+02 -9.29027792e+01 -4.48963069e+01 | -1.10405342e+02 -9.29027792e+01 -4.48963069e+01 17 -2.04013954e+02 -4.69274005e+02 -3.62585893e+01 | -2.04013954e+02 -4.69274005e+02 -3.62585893e+01 18 -3.49644713e+01 -1.86595045e+02 1.26581567e+02 | -3.49644713e+01 -1.86595045e+02 1.26581567e+02 19 -7.62259291e+01 -2.94694987e+02 4.01970629e+02 | -7.62259291e+01 -2.94694987e+02 4.01970629e+02 20 2.92632995e+01 -3.22289666e+01 -2.83992380e+01 | 2.92632995e+01 -3.22289666e+01 -2.83992380e+01 21 1.29040831e+03 4.71794842e+03 -4.50999377e+03 | 1.29040831e+03 4.71794842e+03 -4.50999377e+03 22 -8.78552933e+02 -4.87762708e+03 4.33953741e+03 | -8.78552933e+02 -4.87762708e+03 4.33953741e+03 23 -1.03078290e+03 -9.47284286e+03 1.20790844e+04 | -1.03078290e+03 -9.47284286e+03 1.20790844e+04 24 -1.71600540e+04 -1.42889035e+03 1.10341101e+04 | -1.71600540e+04 -1.42889035e+03 1.10341101e+04 25 -3.66767032e+03 1.01191891e+04 9.97359566e+03 | -3.66767032e+03 1.01191891e+04 9.97359566e+03 26 -4.45990536e+02 -2.21848890e+02 6.37965143e+02 | -4.45990536e+02 -2.21848890e+02 6.37965143e+02 27 -7.83769916e+01 -1.24713738e-01 1.26741358e+02 | -7.83769916e+01 -1.24713738e-01 1.26741358e+02 28 5.14311985e+04 1.51934340e+03 3.77792611e+04 | 5.14311985e+04 1.51934340e+03 3.77792611e+04 29 6.82715031e+02 1.18775355e+03 1.33018333e+03 | 6.82715031e+02 1.18775355e+03 1.33018333e+03 30 1.40001702e+03 -8.61542499e+01 1.44903704e+03 | 1.40001702e+03 -8.61542499e+01 1.44903704e+03 31 2.25475806e+03 8.94652928e+02 2.52632526e+03 | 2.25475806e+03 8.94652928e+02 2.52632526e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb, PBC = FTT (Configuration in file "config-BrClCsFIKLiNaRb-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 63559.1740174 2^p V(r_1,...,r_N) = 63559.1740174 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 -7.03601990e+02 -4.43688449e+02 -5.73505943e+00 | -7.03601990e+02 -4.43688449e+02 -5.73505943e+00 1 -5.09231201e+03 6.26396885e+04 -9.22083133e+04 | -5.09231201e+03 6.26396885e+04 -9.22083133e+04 2 -6.69718253e+02 -6.65014264e+04 9.30756904e+04 | -6.69718253e+02 -6.65014264e+04 9.30756904e+04 3 -7.83076524e+03 5.26606054e+04 -4.53914678e+04 | -7.83076524e+03 5.26606054e+04 -4.53914678e+04 4 6.00638437e+03 -1.13266519e+03 -6.12088405e+03 | 6.00638437e+03 -1.13266519e+03 -6.12088405e+03 5 2.86503080e+01 -4.87781198e-01 -3.39493511e+01 | 2.86503080e+01 -4.87781198e-01 -3.39493511e+01 6 5.18585863e+04 -4.64417055e+03 -4.60456070e+04 | 5.18585863e+04 -4.64417055e+03 -4.60456070e+04 7 -2.15782187e+03 2.35896250e+03 5.27101565e+02 | -2.15782187e+03 2.35896250e+03 5.27101565e+02 8 3.13615298e+02 -1.31257302e+04 -1.10798373e+04 | 3.13615298e+02 -1.31257302e+04 -1.10798373e+04 9 -2.55181568e+03 1.87978239e+04 -5.49827088e+03 | -2.55181568e+03 1.87978239e+04 -5.49827088e+03 10 -5.77548872e+03 -4.48996436e+03 -3.07720802e+03 | -5.77548872e+03 -4.48996436e+03 -3.07720802e+03 11 -1.21116577e+04 1.50058652e+04 1.70733959e+04 | -1.21116577e+04 1.50058652e+04 1.70733959e+04 12 2.82891516e+04 -1.67892935e+04 -2.29935363e+04 | 2.82891516e+04 -1.67892935e+04 -2.29935363e+04 13 1.73867842e+01 1.79745795e+01 -8.57898697e+00 | 1.73867842e+01 1.79745795e+01 -8.57898697e+00 14 6.76754446e+01 9.25142995e+01 -3.99855395e+01 | 6.76754446e+01 9.25142995e+01 -3.99855395e+01 15 6.41946008e+02 5.12371824e+02 -9.86564941e+02 | 6.41946008e+02 5.12371824e+02 -9.86564941e+02 16 -4.93017911e+03 -5.54268625e+04 4.10707094e+04 | -4.93017911e+03 -5.54268625e+04 4.10707094e+04 17 -1.70814426e+04 -6.05236833e+03 -1.17053395e+04 | -1.70814426e+04 -6.05236833e+03 -1.17053395e+04 18 6.96621585e+03 -4.65065833e+02 8.20702288e+03 | 6.96621585e+03 -4.65065833e+02 8.20702288e+03 19 5.13861728e+01 4.75351066e+02 8.13967768e+02 | 5.13861728e+01 4.75351066e+02 8.13967768e+02 20 -5.70455539e+04 -4.52184069e+03 4.43116298e+04 | -5.70455539e+04 -4.52184069e+03 4.43116298e+04 21 9.40575662e+03 6.35294687e+03 2.10420782e+03 | 9.40575662e+03 6.35294687e+03 2.10420782e+03 22 7.03710176e+01 -1.52891547e+02 1.04235949e+02 | 7.03710176e+01 -1.52891547e+02 1.04235949e+02 23 1.23828983e+04 -2.27895395e+03 1.64398904e+04 | 1.23828983e+04 -2.27895395e+03 1.64398904e+04 24 -2.24434141e+03 -6.94731767e+02 2.17872565e+03 | -2.24434141e+03 -6.94731767e+02 2.17872565e+03 25 -3.95856085e+03 1.17053099e+04 1.99818474e+04 | -3.95856085e+03 1.17053099e+04 1.99818474e+04 26 -4.02122385e+02 3.31531601e+02 1.51627340e+02 | -4.02122385e+02 3.31531601e+02 1.51627340e+02 27 -8.61799030e+01 5.49680632e+01 6.46358075e+01 | -8.61799030e+01 5.49680632e+01 6.46358075e+01 28 6.15124441e+03 5.48254664e+03 -1.10865427e+03 | 6.15124441e+03 5.48254664e+03 -1.10865427e+03 29 6.36847342e+03 2.20022776e+04 -2.58547621e+04 | 6.36847342e+03 2.20022776e+04 -2.58547621e+04 30 -6.20285286e+03 -2.19047429e+04 2.59007383e+04 | -6.20285286e+03 -2.19047429e+04 2.59007383e+04 31 2.24672533e+02 1.34146230e+02 1.53268205e+02 | 2.24672533e+02 1.34146230e+02 1.53268205e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb, PBC = FTF (Configuration in file "config-BrClCsFIKLiNaRb-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 77518.0103106 2^p V(r_1,...,r_N) = 77518.0103106 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 -1.63549624e+01 -3.15332104e+01 -4.91356653e+01 | -1.63549624e+01 -3.15332104e+01 -4.91356653e+01 1 -3.83221590e+00 -3.27121427e+00 -8.25418847e+01 | -3.83221590e+00 -3.27121427e+00 -8.25418847e+01 2 -3.73486959e+02 -2.99551852e+03 -7.78558850e+03 | -3.73486959e+02 -2.99551852e+03 -7.78558850e+03 3 -3.69543936e+03 3.00059682e+04 -3.23241643e+04 | -3.69543936e+03 3.00059682e+04 -3.23241643e+04 4 -4.44046065e+03 -1.33925913e+04 -1.98581456e+04 | -4.44046065e+03 -1.33925913e+04 -1.98581456e+04 5 2.48684966e+04 -7.75423208e+03 -3.13104907e+04 | 2.48684966e+04 -7.75423208e+03 -3.13104907e+04 6 1.39403072e+04 -3.86706519e+03 7.03455819e+02 | 1.39403072e+04 -3.86706519e+03 7.03455819e+02 7 -2.14487035e+04 1.85763787e+04 2.50606788e+04 | -2.14487035e+04 1.85763787e+04 2.50606788e+04 8 -4.33849532e+04 -2.49088266e+04 -1.15163203e+04 | -4.33849532e+04 -2.49088266e+04 -1.15163203e+04 9 2.50847345e+04 3.41876737e+04 -1.52486203e+03 | 2.50847345e+04 3.41876737e+04 -1.52486203e+03 10 1.06730522e+04 -3.10549878e+03 3.75002740e+03 | 1.06730522e+04 -3.10549878e+03 3.75002740e+03 11 -4.00098915e+01 4.41848067e+01 -3.05260417e+01 | -4.00098915e+01 4.41848067e+01 -3.05260417e+01 12 -5.22929242e+01 5.39988640e+01 -8.68121674e+01 | -5.22929242e+01 5.39988640e+01 -8.68121674e+01 13 1.58266100e+01 2.37319174e+01 -2.23242775e+01 | 1.58266100e+01 2.37319174e+01 -2.23242775e+01 14 -1.80060028e+02 7.66199484e+03 1.27018378e+04 | -1.80060028e+02 7.66199484e+03 1.27018378e+04 15 5.25895637e+03 3.33621480e+03 3.05945512e+03 | 5.25895637e+03 3.33621480e+03 3.05945512e+03 16 5.29202961e+01 -3.69201929e+04 2.93872698e+04 | 5.29202961e+01 -3.69201929e+04 2.93872698e+04 17 1.12222916e+05 -2.00751592e+04 -1.02645293e+05 | 1.12222916e+05 -2.00751592e+04 -1.02645293e+05 18 1.54209172e+03 -1.67376682e+04 1.98950040e+04 | 1.54209172e+03 -1.67376682e+04 1.98950040e+04 19 -1.17470537e+05 2.94323179e+04 9.78037161e+04 | -1.17470537e+05 2.94323179e+04 9.78037161e+04 20 -7.87427625e+03 -5.42493218e+03 1.26970176e+04 | -7.87427625e+03 -5.42493218e+03 1.26970176e+04 21 1.68180843e+02 -9.28702150e+01 1.05899857e+02 | 1.68180843e+02 -9.28702150e+01 1.05899857e+02 22 1.10240322e+02 -8.49723418e+01 1.05782710e+02 | 1.10240322e+02 -8.49723418e+01 1.05782710e+02 23 2.87785429e+04 -3.83271922e+04 7.12010833e+03 | 2.87785429e+04 -3.83271922e+04 7.12010833e+03 24 -3.78116497e+03 3.00884065e+03 -8.56487159e+02 | -3.78116497e+03 3.00884065e+03 -8.56487159e+02 25 -4.87820340e+01 1.73424965e+02 -1.77139125e+02 | -4.87820340e+01 1.73424965e+02 -1.77139125e+02 26 -5.65178018e+04 -2.73969130e+04 1.55362779e+04 | -5.65178018e+04 -2.73969130e+04 1.55362779e+04 27 -8.58077727e+03 9.16591667e+03 -1.67725143e+03 | -8.58077727e+03 9.16591667e+03 -1.67725143e+03 28 -3.67192441e+03 4.39906730e+03 -1.67737562e+04 | -3.67192441e+03 4.39906730e+03 -1.67737562e+04 29 7.12020661e+03 8.18880643e+03 -1.06684377e+04 | 7.12020661e+03 8.18880643e+03 -1.06684377e+04 30 6.26331126e+03 -6.34284043e+03 1.75232927e+04 | 6.26331126e+03 -6.34284043e+03 1.75232927e+04 31 3.54810737e+04 5.92027579e+04 -8.06054791e+03 | 3.54810737e+04 5.92027579e+04 -8.06054791e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb, PBC = FFT (Configuration in file "config-BrClCsFIKLiNaRb-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 754503.465773 2^p V(r_1,...,r_N) = 754503.465773 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 -1.38437354e+04 -1.13614372e+04 2.11145273e+03 | -1.38437354e+04 -1.13614372e+04 2.11145273e+03 1 -9.99215294e+05 2.18190890e+06 -1.74545405e+06 | -9.99215294e+05 2.18190890e+06 -1.74545405e+06 2 4.38776115e+05 -2.08840212e+06 1.19006979e+06 | 4.38776115e+05 -2.08840212e+06 1.19006979e+06 3 -3.97229965e+04 1.69924686e+04 -3.47148651e+04 | -3.97229965e+04 1.69924686e+04 -3.47148651e+04 4 1.23941728e+04 -4.20512965e+04 -4.61139566e+04 | 1.23941728e+04 -4.20512965e+04 -4.61139566e+04 5 -1.73518593e+04 1.00837363e+05 -1.00818925e+05 | -1.73518593e+04 1.00837363e+05 -1.00818925e+05 6 2.51723139e+04 -1.00143398e+05 9.58387357e+04 | 2.51723139e+04 -1.00143398e+05 9.58387357e+04 7 5.62494028e+05 -4.36423894e+04 5.91176903e+05 | 5.62494028e+05 -4.36423894e+04 5.91176903e+05 8 -1.61142275e+02 3.10877636e+02 -4.95089779e+02 | -1.61142275e+02 3.10877636e+02 -4.95089779e+02 9 -1.41712570e+01 1.55572976e+01 -5.69097748e+01 | -1.41712570e+01 1.55572976e+01 -5.69097748e+01 10 1.68408120e+03 1.52286412e+03 -1.12295107e+03 | 1.68408120e+03 1.52286412e+03 -1.12295107e+03 11 -1.04929589e+02 1.03508291e+02 -2.53174377e+01 | -1.04929589e+02 1.03508291e+02 -2.53174377e+01 12 4.61553747e+02 1.11221832e+03 -8.65360830e+02 | 4.61553747e+02 1.11221832e+03 -8.65360830e+02 13 3.45964051e+02 1.99044981e+03 -1.05085881e+03 | 3.45964051e+02 1.99044981e+03 -1.05085881e+03 14 3.80652678e+01 -1.52457448e+03 9.53900495e+02 | 3.80652678e+01 -1.52457448e+03 9.53900495e+02 15 4.41666485e+01 3.05069657e+01 -1.69977272e+01 | 4.41666485e+01 3.05069657e+01 -1.69977272e+01 16 -3.50395314e+03 -8.04903282e+02 -3.26822786e+03 | -3.50395314e+03 -8.04903282e+02 -3.26822786e+03 17 -1.42456790e+05 1.94992987e+06 -1.60025346e+06 | -1.42456790e+05 1.94992987e+06 -1.60025346e+06 18 1.73333259e+05 -1.98067119e+06 1.64388699e+06 | 1.73333259e+05 -1.98067119e+06 1.64388699e+06 19 -1.24593105e+04 -6.57040967e+05 6.23400270e+05 | -1.24593105e+04 -6.57040967e+05 6.23400270e+05 20 8.84310411e+01 -1.10796488e+02 -4.54740925e+01 | 8.84310411e+01 -1.10796488e+02 -4.54740925e+01 21 5.73764242e+01 -1.04770670e+00 -2.89533187e+01 | 5.73764242e+01 -1.04770670e+00 -2.89533187e+01 22 3.28826995e+03 -3.63808362e+03 3.67916570e+02 | 3.28826995e+03 -3.63808362e+03 3.67916570e+02 23 8.60566378e+04 -1.47848009e+05 3.88634572e+03 | 8.60566378e+04 -1.47848009e+05 3.88634572e+03 24 -1.76859585e+03 6.62107928e+05 -6.24396542e+05 | -1.76859585e+03 6.62107928e+05 -6.24396542e+05 25 -2.40978559e+04 3.27950431e+04 9.06819623e+02 | -2.40978559e+04 3.27950431e+04 9.06819623e+02 26 -1.13646685e+05 1.29766991e+05 2.84344722e+04 | -1.13646685e+05 1.29766991e+05 2.84344722e+04 27 -1.09690892e+02 3.21750146e+03 2.83663271e+03 | -1.09690892e+02 3.21750146e+03 2.83663271e+03 28 4.06025042e+04 -3.27212461e+04 -2.57111126e+04 | 4.06025042e+04 -3.27212461e+04 -2.57111126e+04 29 8.91056853e+02 2.05245126e+03 -2.86417711e+03 | 8.91056853e+02 2.05245126e+03 -2.86417711e+03 30 2.27951934e+04 2.45380017e+04 2.75886698e+03 | 2.27951934e+04 2.45380017e+04 2.75886698e+03 31 -6.61803589e+01 7.28954591e+02 6.74143457e+02 | -6.61803589e+01 7.28954591e+02 6.74143457e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.