!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002 Supported species : Al U random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 310.6119753514027 2^p V(r_1,...,r_N) = 310.6119753514028 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 4.46625250e+01 -4.67019701e+01 -9.00308059e+00 | 4.46625250e+01 -4.67019701e+01 -9.00308059e+00 1 -6.55183842e+01 3.48615472e+01 -2.09118994e+01 | -6.55183842e+01 3.48615472e+01 -2.09118994e+01 2 -1.87165627e+01 -8.84051209e+00 -6.70207163e+00 | -1.87165627e+01 -8.84051209e+00 -6.70207163e+00 3 3.95724219e+01 2.06809350e+01 3.66170516e+01 | 3.95724219e+01 2.06809350e+01 3.66170516e+01 4 4.46625250e+01 -4.67019701e+01 -9.00308059e+00 | 4.46625250e+01 -4.67019701e+01 -9.00308059e+00 5 -6.55183842e+01 3.48615472e+01 -2.09118994e+01 | -6.55183842e+01 3.48615472e+01 -2.09118994e+01 6 -1.87165627e+01 -8.84051209e+00 -6.70207163e+00 | -1.87165627e+01 -8.84051209e+00 -6.70207163e+00 7 3.95724219e+01 2.06809350e+01 3.66170516e+01 | 3.95724219e+01 2.06809350e+01 3.66170516e+01 8 4.46625250e+01 -4.67019701e+01 -9.00308059e+00 | 4.46625250e+01 -4.67019701e+01 -9.00308059e+00 9 -6.55183842e+01 3.48615472e+01 -2.09118994e+01 | -6.55183842e+01 3.48615472e+01 -2.09118994e+01 10 -1.87165627e+01 -8.84051209e+00 -6.70207163e+00 | -1.87165627e+01 -8.84051209e+00 -6.70207163e+00 11 3.95724219e+01 2.06809350e+01 3.66170516e+01 | 3.95724219e+01 2.06809350e+01 3.66170516e+01 12 4.46625250e+01 -4.67019701e+01 -9.00308059e+00 | 4.46625250e+01 -4.67019701e+01 -9.00308059e+00 13 -6.55183842e+01 3.48615472e+01 -2.09118994e+01 | -6.55183842e+01 3.48615472e+01 -2.09118994e+01 14 -1.87165627e+01 -8.84051209e+00 -6.70207163e+00 | -1.87165627e+01 -8.84051209e+00 -6.70207163e+00 15 3.95724219e+01 2.06809350e+01 3.66170516e+01 | 3.95724219e+01 2.06809350e+01 3.66170516e+01 16 4.46625250e+01 -4.67019701e+01 -9.00308059e+00 | 4.46625250e+01 -4.67019701e+01 -9.00308059e+00 17 -6.55183842e+01 3.48615472e+01 -2.09118994e+01 | -6.55183842e+01 3.48615472e+01 -2.09118994e+01 18 -1.87165627e+01 -8.84051209e+00 -6.70207163e+00 | -1.87165627e+01 -8.84051209e+00 -6.70207163e+00 19 3.95724219e+01 2.06809350e+01 3.66170516e+01 | 3.95724219e+01 2.06809350e+01 3.66170516e+01 20 4.46625250e+01 -4.67019701e+01 -9.00308059e+00 | 4.46625250e+01 -4.67019701e+01 -9.00308059e+00 21 -6.55183842e+01 3.48615472e+01 -2.09118994e+01 | -6.55183842e+01 3.48615472e+01 -2.09118994e+01 22 -1.87165627e+01 -8.84051209e+00 -6.70207163e+00 | -1.87165627e+01 -8.84051209e+00 -6.70207163e+00 23 3.95724219e+01 2.06809350e+01 3.66170516e+01 | 3.95724219e+01 2.06809350e+01 3.66170516e+01 24 4.46625250e+01 -4.67019701e+01 -9.00308059e+00 | 4.46625250e+01 -4.67019701e+01 -9.00308059e+00 25 -6.55183842e+01 3.48615472e+01 -2.09118994e+01 | -6.55183842e+01 3.48615472e+01 -2.09118994e+01 26 -1.87165627e+01 -8.84051209e+00 -6.70207163e+00 | -1.87165627e+01 -8.84051209e+00 -6.70207163e+00 27 3.95724219e+01 2.06809350e+01 3.66170516e+01 | 3.95724219e+01 2.06809350e+01 3.66170516e+01 28 4.46625250e+01 -4.67019701e+01 -9.00308059e+00 | 4.46625250e+01 -4.67019701e+01 -9.00308059e+00 29 -6.55183842e+01 3.48615472e+01 -2.09118994e+01 | -6.55183842e+01 3.48615472e+01 -2.09118994e+01 30 -1.87165627e+01 -8.84051209e+00 -6.70207163e+00 | -1.87165627e+01 -8.84051209e+00 -6.70207163e+00 31 3.95724219e+01 2.06809350e+01 3.66170516e+01 | 3.95724219e+01 2.06809350e+01 3.66170516e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 312.1433172032869 2^p V(r_1,...,r_N) = 312.1433172032871 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 4.62722270e+01 6.45678812e+01 -6.40834364e+01 | 4.62722270e+01 6.45678812e+01 -6.40834364e+01 1 -7.36436794e+01 -5.26733802e+01 -8.00573781e+01 | -7.36436794e+01 -5.26733802e+01 -8.00573781e+01 2 -3.53378531e+01 1.93132325e+01 5.91729326e+01 | -3.53378531e+01 1.93132325e+01 5.91729326e+01 3 6.27093055e+01 -3.12077335e+01 8.49678819e+01 | 6.27093055e+01 -3.12077335e+01 8.49678819e+01 4 4.62722270e+01 6.45678812e+01 -6.40834364e+01 | 4.62722270e+01 6.45678812e+01 -6.40834364e+01 5 -7.36436794e+01 -5.26733802e+01 -8.00573781e+01 | -7.36436794e+01 -5.26733802e+01 -8.00573781e+01 6 -3.53378531e+01 1.93132325e+01 5.91729326e+01 | -3.53378531e+01 1.93132325e+01 5.91729326e+01 7 6.27093055e+01 -3.12077335e+01 8.49678819e+01 | 6.27093055e+01 -3.12077335e+01 8.49678819e+01 8 4.62722270e+01 6.45678812e+01 -6.40834364e+01 | 4.62722270e+01 6.45678812e+01 -6.40834364e+01 9 -7.36436794e+01 -5.26733802e+01 -8.00573781e+01 | -7.36436794e+01 -5.26733802e+01 -8.00573781e+01 10 -3.53378531e+01 1.93132325e+01 5.91729326e+01 | -3.53378531e+01 1.93132325e+01 5.91729326e+01 11 6.27093055e+01 -3.12077335e+01 8.49678819e+01 | 6.27093055e+01 -3.12077335e+01 8.49678819e+01 12 4.62722270e+01 6.45678812e+01 -6.40834364e+01 | 4.62722270e+01 6.45678812e+01 -6.40834364e+01 13 -7.36436794e+01 -5.26733802e+01 -8.00573781e+01 | -7.36436794e+01 -5.26733802e+01 -8.00573781e+01 14 -3.53378531e+01 1.93132325e+01 5.91729326e+01 | -3.53378531e+01 1.93132325e+01 5.91729326e+01 15 6.27093055e+01 -3.12077335e+01 8.49678819e+01 | 6.27093055e+01 -3.12077335e+01 8.49678819e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 281.86598847825013 2^p V(r_1,...,r_N) = 281.86598847824996 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 -4.73874224e+01 -6.76872914e+01 4.00687731e+01 | -4.73874224e+01 -6.76872914e+01 4.00687731e+01 1 5.28009750e+01 6.42453653e+01 5.02431420e+01 | 5.28009750e+01 6.42453653e+01 5.02431420e+01 2 4.45959369e+01 -7.45270688e+01 -4.69593154e+01 | 4.45959369e+01 -7.45270688e+01 -4.69593154e+01 3 -5.00094895e+01 7.79689950e+01 -4.33525997e+01 | -5.00094895e+01 7.79689950e+01 -4.33525997e+01 4 -4.73874224e+01 -6.76872914e+01 4.00687731e+01 | -4.73874224e+01 -6.76872914e+01 4.00687731e+01 5 5.28009750e+01 6.42453653e+01 5.02431420e+01 | 5.28009750e+01 6.42453653e+01 5.02431420e+01 6 4.45959369e+01 -7.45270688e+01 -4.69593154e+01 | 4.45959369e+01 -7.45270688e+01 -4.69593154e+01 7 -5.00094895e+01 7.79689950e+01 -4.33525997e+01 | -5.00094895e+01 7.79689950e+01 -4.33525997e+01 8 -4.73874224e+01 -6.76872914e+01 4.00687731e+01 | -4.73874224e+01 -6.76872914e+01 4.00687731e+01 9 5.28009750e+01 6.42453653e+01 5.02431420e+01 | 5.28009750e+01 6.42453653e+01 5.02431420e+01 10 4.45959369e+01 -7.45270688e+01 -4.69593154e+01 | 4.45959369e+01 -7.45270688e+01 -4.69593154e+01 11 -5.00094895e+01 7.79689950e+01 -4.33525997e+01 | -5.00094895e+01 7.79689950e+01 -4.33525997e+01 12 -4.73874224e+01 -6.76872914e+01 4.00687731e+01 | -4.73874224e+01 -6.76872914e+01 4.00687731e+01 13 5.28009750e+01 6.42453653e+01 5.02431420e+01 | 5.28009750e+01 6.42453653e+01 5.02431420e+01 14 4.45959369e+01 -7.45270688e+01 -4.69593154e+01 | 4.45959369e+01 -7.45270688e+01 -4.69593154e+01 15 -5.00094895e+01 7.79689950e+01 -4.33525997e+01 | -5.00094895e+01 7.79689950e+01 -4.33525997e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 47.68270639800446 2^p V(r_1,...,r_N) = 47.68270639800447 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 -2.36860654e+01 -3.69339386e+01 -2.34612945e+01 | -2.36860654e+01 -3.69339386e+01 -2.34612945e+01 1 2.20414733e+01 3.81426101e+01 -2.36318604e+01 | 2.20414733e+01 3.81426101e+01 -2.36318604e+01 2 6.15886779e+00 -2.70479074e+01 2.59729341e+01 | 6.15886779e+00 -2.70479074e+01 2.59729341e+01 3 -4.51427562e+00 2.58392359e+01 2.11202208e+01 | -4.51427562e+00 2.58392359e+01 2.11202208e+01 4 -2.36860654e+01 -3.69339386e+01 -2.34612945e+01 | -2.36860654e+01 -3.69339386e+01 -2.34612945e+01 5 2.20414733e+01 3.81426101e+01 -2.36318604e+01 | 2.20414733e+01 3.81426101e+01 -2.36318604e+01 6 6.15886779e+00 -2.70479074e+01 2.59729341e+01 | 6.15886779e+00 -2.70479074e+01 2.59729341e+01 7 -4.51427562e+00 2.58392359e+01 2.11202208e+01 | -4.51427562e+00 2.58392359e+01 2.11202208e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 280.25323492744525 2^p V(r_1,...,r_N) = 280.253234927445 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 -7.30094233e+01 -6.00048182e+01 -2.48512507e+01 | -7.30094233e+01 -6.00048182e+01 -2.48512507e+01 1 5.95147749e+01 6.95685339e+01 -3.35976838e+01 | 5.95147749e+01 6.95685339e+01 -3.35976838e+01 2 6.86257130e+01 -4.08788792e+01 3.11043977e+01 | 6.86257130e+01 -4.08788792e+01 3.11043977e+01 3 -5.51310645e+01 3.13151635e+01 2.73445369e+01 | -5.51310645e+01 3.13151635e+01 2.73445369e+01 4 -7.30094233e+01 -6.00048182e+01 -2.48512507e+01 | -7.30094233e+01 -6.00048182e+01 -2.48512507e+01 5 5.95147749e+01 6.95685339e+01 -3.35976838e+01 | 5.95147749e+01 6.95685339e+01 -3.35976838e+01 6 6.86257130e+01 -4.08788792e+01 3.11043977e+01 | 6.86257130e+01 -4.08788792e+01 3.11043977e+01 7 -5.51310645e+01 3.13151635e+01 2.73445369e+01 | -5.51310645e+01 3.13151635e+01 2.73445369e+01 8 -7.30094233e+01 -6.00048182e+01 -2.48512507e+01 | -7.30094233e+01 -6.00048182e+01 -2.48512507e+01 9 5.95147749e+01 6.95685339e+01 -3.35976838e+01 | 5.95147749e+01 6.95685339e+01 -3.35976838e+01 10 6.86257130e+01 -4.08788792e+01 3.11043977e+01 | 6.86257130e+01 -4.08788792e+01 3.11043977e+01 11 -5.51310645e+01 3.13151635e+01 2.73445369e+01 | -5.51310645e+01 3.13151635e+01 2.73445369e+01 12 -7.30094233e+01 -6.00048182e+01 -2.48512507e+01 | -7.30094233e+01 -6.00048182e+01 -2.48512507e+01 13 5.95147749e+01 6.95685339e+01 -3.35976838e+01 | 5.95147749e+01 6.95685339e+01 -3.35976838e+01 14 6.86257130e+01 -4.08788792e+01 3.11043977e+01 | 6.86257130e+01 -4.08788792e+01 3.11043977e+01 15 -5.51310645e+01 3.13151635e+01 2.73445369e+01 | -5.51310645e+01 3.13151635e+01 2.73445369e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 129.36485448208654 2^p V(r_1,...,r_N) = 129.36485448208654 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 -3.60371832e+01 -2.84524564e+01 -5.74902936e+01 | -3.60371832e+01 -2.84524564e+01 -5.74902936e+01 1 5.23249229e+01 1.32117012e+01 -6.19882012e+01 | 5.23249229e+01 1.32117012e+01 -6.19882012e+01 2 4.26401518e+01 -9.53302250e+00 5.13359113e+01 | 4.26401518e+01 -9.53302250e+00 5.13359113e+01 3 -5.89278914e+01 2.47737777e+01 6.81425835e+01 | -5.89278914e+01 2.47737777e+01 6.81425835e+01 4 -3.60371832e+01 -2.84524564e+01 -5.74902936e+01 | -3.60371832e+01 -2.84524564e+01 -5.74902936e+01 5 5.23249229e+01 1.32117012e+01 -6.19882012e+01 | 5.23249229e+01 1.32117012e+01 -6.19882012e+01 6 4.26401518e+01 -9.53302250e+00 5.13359113e+01 | 4.26401518e+01 -9.53302250e+00 5.13359113e+01 7 -5.89278914e+01 2.47737777e+01 6.81425835e+01 | -5.89278914e+01 2.47737777e+01 6.81425835e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 207.20622298763516 2^p V(r_1,...,r_N) = 207.20622298763521 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 -6.81387395e+01 -7.71601099e+01 -3.25154875e+01 | -6.81387395e+01 -7.71601099e+01 -3.25154875e+01 1 6.04725555e+01 7.59074872e+01 -1.63805603e+01 | 6.04725555e+01 7.59074872e+01 -1.63805603e+01 2 1.10935437e+02 -7.98863951e+01 2.16542894e+01 | 1.10935437e+02 -7.98863951e+01 2.16542894e+01 3 -1.03269253e+02 8.11390178e+01 2.72417583e+01 | -1.03269253e+02 8.11390178e+01 2.72417583e+01 4 -6.81387395e+01 -7.71601099e+01 -3.25154875e+01 | -6.81387395e+01 -7.71601099e+01 -3.25154875e+01 5 6.04725555e+01 7.59074872e+01 -1.63805603e+01 | 6.04725555e+01 7.59074872e+01 -1.63805603e+01 6 1.10935437e+02 -7.98863951e+01 2.16542894e+01 | 1.10935437e+02 -7.98863951e+01 2.16542894e+01 7 -1.03269253e+02 8.11390178e+01 2.72417583e+01 | -1.03269253e+02 8.11390178e+01 2.72417583e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TTT (Configuration in file "config-U-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1436.025431429727 2^p V(r_1,...,r_N) = 1436.025431429724 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 5.76832850e+01 -2.09797535e+02 2.56846177e+02 | 5.76832850e+01 -2.09797535e+02 2.56846177e+02 1 5.08807678e+01 3.38624798e+01 -7.06066454e+01 | 5.08807678e+01 3.38624798e+01 -7.06066454e+01 2 -8.45800618e+01 -1.02684173e+02 -2.24885438e+01 | -8.45800618e+01 -1.02684173e+02 -2.24885438e+01 3 -2.39839911e+01 2.78619228e+02 -1.63750987e+02 | -2.39839911e+01 2.78619228e+02 -1.63750987e+02 4 5.76832850e+01 -2.09797535e+02 2.56846177e+02 | 5.76832850e+01 -2.09797535e+02 2.56846177e+02 5 5.08807678e+01 3.38624798e+01 -7.06066454e+01 | 5.08807678e+01 3.38624798e+01 -7.06066454e+01 6 -8.45800618e+01 -1.02684173e+02 -2.24885438e+01 | -8.45800618e+01 -1.02684173e+02 -2.24885438e+01 7 -2.39839911e+01 2.78619228e+02 -1.63750987e+02 | -2.39839911e+01 2.78619228e+02 -1.63750987e+02 8 5.76832850e+01 -2.09797535e+02 2.56846177e+02 | 5.76832850e+01 -2.09797535e+02 2.56846177e+02 9 5.08807678e+01 3.38624798e+01 -7.06066454e+01 | 5.08807678e+01 3.38624798e+01 -7.06066454e+01 10 -8.45800618e+01 -1.02684173e+02 -2.24885438e+01 | -8.45800618e+01 -1.02684173e+02 -2.24885438e+01 11 -2.39839911e+01 2.78619228e+02 -1.63750987e+02 | -2.39839911e+01 2.78619228e+02 -1.63750987e+02 12 5.76832850e+01 -2.09797535e+02 2.56846177e+02 | 5.76832850e+01 -2.09797535e+02 2.56846177e+02 13 5.08807678e+01 3.38624798e+01 -7.06066454e+01 | 5.08807678e+01 3.38624798e+01 -7.06066454e+01 14 -8.45800618e+01 -1.02684173e+02 -2.24885438e+01 | -8.45800618e+01 -1.02684173e+02 -2.24885438e+01 15 -2.39839911e+01 2.78619228e+02 -1.63750987e+02 | -2.39839911e+01 2.78619228e+02 -1.63750987e+02 16 5.76832850e+01 -2.09797535e+02 2.56846177e+02 | 5.76832850e+01 -2.09797535e+02 2.56846177e+02 17 5.08807678e+01 3.38624798e+01 -7.06066454e+01 | 5.08807678e+01 3.38624798e+01 -7.06066454e+01 18 -8.45800618e+01 -1.02684173e+02 -2.24885438e+01 | -8.45800618e+01 -1.02684173e+02 -2.24885438e+01 19 -2.39839911e+01 2.78619228e+02 -1.63750987e+02 | -2.39839911e+01 2.78619228e+02 -1.63750987e+02 20 5.76832850e+01 -2.09797535e+02 2.56846177e+02 | 5.76832850e+01 -2.09797535e+02 2.56846177e+02 21 5.08807678e+01 3.38624798e+01 -7.06066454e+01 | 5.08807678e+01 3.38624798e+01 -7.06066454e+01 22 -8.45800618e+01 -1.02684173e+02 -2.24885438e+01 | -8.45800618e+01 -1.02684173e+02 -2.24885438e+01 23 -2.39839911e+01 2.78619228e+02 -1.63750987e+02 | -2.39839911e+01 2.78619228e+02 -1.63750987e+02 24 5.76832850e+01 -2.09797535e+02 2.56846177e+02 | 5.76832850e+01 -2.09797535e+02 2.56846177e+02 25 5.08807678e+01 3.38624798e+01 -7.06066454e+01 | 5.08807678e+01 3.38624798e+01 -7.06066454e+01 26 -8.45800618e+01 -1.02684173e+02 -2.24885438e+01 | -8.45800618e+01 -1.02684173e+02 -2.24885438e+01 27 -2.39839911e+01 2.78619228e+02 -1.63750987e+02 | -2.39839911e+01 2.78619228e+02 -1.63750987e+02 28 5.76832850e+01 -2.09797535e+02 2.56846177e+02 | 5.76832850e+01 -2.09797535e+02 2.56846177e+02 29 5.08807678e+01 3.38624798e+01 -7.06066454e+01 | 5.08807678e+01 3.38624798e+01 -7.06066454e+01 30 -8.45800618e+01 -1.02684173e+02 -2.24885438e+01 | -8.45800618e+01 -1.02684173e+02 -2.24885438e+01 31 -2.39839911e+01 2.78619228e+02 -1.63750987e+02 | -2.39839911e+01 2.78619228e+02 -1.63750987e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TTF (Configuration in file "config-U-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 470.7503963115645 2^p V(r_1,...,r_N) = 470.7503963115647 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 -4.77539930e+01 5.26419911e+01 -8.19084903e+01 | -4.77539930e+01 5.26419911e+01 -8.19084903e+01 1 4.44892501e+01 -6.68992681e+01 -9.81095745e+01 | 4.44892501e+01 -6.68992681e+01 -9.81095745e+01 2 -7.30830783e+01 1.17695684e+02 1.03926261e+02 | -7.30830783e+01 1.17695684e+02 1.03926261e+02 3 7.63478211e+01 -1.03438407e+02 7.60918034e+01 | 7.63478211e+01 -1.03438407e+02 7.60918034e+01 4 -4.77539930e+01 5.26419911e+01 -8.19084903e+01 | -4.77539930e+01 5.26419911e+01 -8.19084903e+01 5 4.44892501e+01 -6.68992681e+01 -9.81095745e+01 | 4.44892501e+01 -6.68992681e+01 -9.81095745e+01 6 -7.30830783e+01 1.17695684e+02 1.03926261e+02 | -7.30830783e+01 1.17695684e+02 1.03926261e+02 7 7.63478211e+01 -1.03438407e+02 7.60918034e+01 | 7.63478211e+01 -1.03438407e+02 7.60918034e+01 8 -4.77539930e+01 5.26419911e+01 -8.19084903e+01 | -4.77539930e+01 5.26419911e+01 -8.19084903e+01 9 4.44892501e+01 -6.68992681e+01 -9.81095745e+01 | 4.44892501e+01 -6.68992681e+01 -9.81095745e+01 10 -7.30830783e+01 1.17695684e+02 1.03926261e+02 | -7.30830783e+01 1.17695684e+02 1.03926261e+02 11 7.63478211e+01 -1.03438407e+02 7.60918034e+01 | 7.63478211e+01 -1.03438407e+02 7.60918034e+01 12 -4.77539930e+01 5.26419911e+01 -8.19084903e+01 | -4.77539930e+01 5.26419911e+01 -8.19084903e+01 13 4.44892501e+01 -6.68992681e+01 -9.81095745e+01 | 4.44892501e+01 -6.68992681e+01 -9.81095745e+01 14 -7.30830783e+01 1.17695684e+02 1.03926261e+02 | -7.30830783e+01 1.17695684e+02 1.03926261e+02 15 7.63478211e+01 -1.03438407e+02 7.60918034e+01 | 7.63478211e+01 -1.03438407e+02 7.60918034e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TFT (Configuration in file "config-U-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1154.6444113602436 2^p V(r_1,...,r_N) = 1154.6444113602424 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 2.63618577e+02 -2.75267091e+02 1.90396510e+02 | 2.63618577e+02 -2.75267091e+02 1.90396510e+02 1 -1.99095015e+02 4.01331484e+02 2.82519680e+02 | -1.99095015e+02 4.01331484e+02 2.82519680e+02 2 -2.21495536e+02 -3.12642988e+02 -3.35011216e+02 | -2.21495536e+02 -3.12642988e+02 -3.35011216e+02 3 1.56971974e+02 1.86578595e+02 -1.37904974e+02 | 1.56971974e+02 1.86578595e+02 -1.37904974e+02 4 2.63618577e+02 -2.75267091e+02 1.90396510e+02 | 2.63618577e+02 -2.75267091e+02 1.90396510e+02 5 -1.99095015e+02 4.01331484e+02 2.82519680e+02 | -1.99095015e+02 4.01331484e+02 2.82519680e+02 6 -2.21495536e+02 -3.12642988e+02 -3.35011216e+02 | -2.21495536e+02 -3.12642988e+02 -3.35011216e+02 7 1.56971974e+02 1.86578595e+02 -1.37904974e+02 | 1.56971974e+02 1.86578595e+02 -1.37904974e+02 8 2.63618577e+02 -2.75267091e+02 1.90396510e+02 | 2.63618577e+02 -2.75267091e+02 1.90396510e+02 9 -1.99095015e+02 4.01331484e+02 2.82519680e+02 | -1.99095015e+02 4.01331484e+02 2.82519680e+02 10 -2.21495536e+02 -3.12642988e+02 -3.35011216e+02 | -2.21495536e+02 -3.12642988e+02 -3.35011216e+02 11 1.56971974e+02 1.86578595e+02 -1.37904974e+02 | 1.56971974e+02 1.86578595e+02 -1.37904974e+02 12 2.63618577e+02 -2.75267091e+02 1.90396510e+02 | 2.63618577e+02 -2.75267091e+02 1.90396510e+02 13 -1.99095015e+02 4.01331484e+02 2.82519680e+02 | -1.99095015e+02 4.01331484e+02 2.82519680e+02 14 -2.21495536e+02 -3.12642988e+02 -3.35011216e+02 | -2.21495536e+02 -3.12642988e+02 -3.35011216e+02 15 1.56971974e+02 1.86578595e+02 -1.37904974e+02 | 1.56971974e+02 1.86578595e+02 -1.37904974e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TFF (Configuration in file "config-U-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 451.34283601136497 2^p V(r_1,...,r_N) = 451.34283601136485 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 -1.19417027e+02 -1.30870014e+02 -1.62799510e+02 | -1.19417027e+02 -1.30870014e+02 -1.62799510e+02 1 9.54335684e+01 3.77526294e+02 -3.37356915e+02 | 9.54335684e+01 3.77526294e+02 -3.37356915e+02 2 7.47701597e+01 -3.44512380e+02 3.95713176e+02 | 7.47701597e+01 -3.44512380e+02 3.95713176e+02 3 -5.07867007e+01 9.78561000e+01 1.04443249e+02 | -5.07867007e+01 9.78561000e+01 1.04443249e+02 4 -1.19417027e+02 -1.30870014e+02 -1.62799510e+02 | -1.19417027e+02 -1.30870014e+02 -1.62799510e+02 5 9.54335684e+01 3.77526294e+02 -3.37356915e+02 | 9.54335684e+01 3.77526294e+02 -3.37356915e+02 6 7.47701597e+01 -3.44512380e+02 3.95713176e+02 | 7.47701597e+01 -3.44512380e+02 3.95713176e+02 7 -5.07867007e+01 9.78561000e+01 1.04443249e+02 | -5.07867007e+01 9.78561000e+01 1.04443249e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FTT (Configuration in file "config-U-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 606.4376542576484 2^p V(r_1,...,r_N) = 606.4376542576485 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 -8.34888732e+01 -3.45744716e+01 -1.18354912e+02 | -8.34888732e+01 -3.45744716e+01 -1.18354912e+02 1 7.67969491e+01 -1.98132033e+02 -2.22261179e+02 | 7.67969491e+01 -1.98132033e+02 -2.22261179e+02 2 1.08030336e+02 2.10131621e+02 1.98844491e+02 | 1.08030336e+02 2.10131621e+02 1.98844491e+02 3 -1.01338412e+02 2.25748840e+01 1.41771600e+02 | -1.01338412e+02 2.25748840e+01 1.41771600e+02 4 -8.34888732e+01 -3.45744716e+01 -1.18354912e+02 | -8.34888732e+01 -3.45744716e+01 -1.18354912e+02 5 7.67969491e+01 -1.98132033e+02 -2.22261179e+02 | 7.67969491e+01 -1.98132033e+02 -2.22261179e+02 6 1.08030336e+02 2.10131621e+02 1.98844491e+02 | 1.08030336e+02 2.10131621e+02 1.98844491e+02 7 -1.01338412e+02 2.25748840e+01 1.41771600e+02 | -1.01338412e+02 2.25748840e+01 1.41771600e+02 8 -8.34888732e+01 -3.45744716e+01 -1.18354912e+02 | -8.34888732e+01 -3.45744716e+01 -1.18354912e+02 9 7.67969491e+01 -1.98132033e+02 -2.22261179e+02 | 7.67969491e+01 -1.98132033e+02 -2.22261179e+02 10 1.08030336e+02 2.10131621e+02 1.98844491e+02 | 1.08030336e+02 2.10131621e+02 1.98844491e+02 11 -1.01338412e+02 2.25748840e+01 1.41771600e+02 | -1.01338412e+02 2.25748840e+01 1.41771600e+02 12 -8.34888732e+01 -3.45744716e+01 -1.18354912e+02 | -8.34888732e+01 -3.45744716e+01 -1.18354912e+02 13 7.67969491e+01 -1.98132033e+02 -2.22261179e+02 | 7.67969491e+01 -1.98132033e+02 -2.22261179e+02 14 1.08030336e+02 2.10131621e+02 1.98844491e+02 | 1.08030336e+02 2.10131621e+02 1.98844491e+02 15 -1.01338412e+02 2.25748840e+01 1.41771600e+02 | -1.01338412e+02 2.25748840e+01 1.41771600e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FTF (Configuration in file "config-U-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 186.08171837608313 2^p V(r_1,...,r_N) = 186.081718376083 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 -1.16233344e+02 4.22265470e+01 -7.53843895e+01 | -1.16233344e+02 4.22265470e+01 -7.53843895e+01 1 1.19133449e+02 -5.85022203e+01 -6.50918528e+01 | 1.19133449e+02 -5.85022203e+01 -6.50918528e+01 2 9.95229149e+01 -1.42944180e+01 8.33689693e+01 | 9.95229149e+01 -1.42944180e+01 8.33689693e+01 3 -1.02423020e+02 3.05700912e+01 5.71072730e+01 | -1.02423020e+02 3.05700912e+01 5.71072730e+01 4 -1.16233344e+02 4.22265470e+01 -7.53843895e+01 | -1.16233344e+02 4.22265470e+01 -7.53843895e+01 5 1.19133449e+02 -5.85022203e+01 -6.50918528e+01 | 1.19133449e+02 -5.85022203e+01 -6.50918528e+01 6 9.95229149e+01 -1.42944180e+01 8.33689693e+01 | 9.95229149e+01 -1.42944180e+01 8.33689693e+01 7 -1.02423020e+02 3.05700912e+01 5.71072730e+01 | -1.02423020e+02 3.05700912e+01 5.71072730e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FFT (Configuration in file "config-U-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 682.6169085428816 2^p V(r_1,...,r_N) = 682.6169085428817 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 -5.61719762e+02 -4.71555271e+02 -8.58152066e+01 | -5.61719762e+02 -4.71555271e+02 -8.58152066e+01 1 3.63401864e+02 4.72585341e+02 -2.26150776e+02 | 3.63401864e+02 4.72585341e+02 -2.26150776e+02 2 3.32632118e+02 -1.88189593e+02 2.73586353e+02 | 3.32632118e+02 -1.88189593e+02 2.73586353e+02 3 -1.34314220e+02 1.87159523e+02 3.83796290e+01 | -1.34314220e+02 1.87159523e+02 3.83796290e+01 4 -5.61719762e+02 -4.71555271e+02 -8.58152066e+01 | -5.61719762e+02 -4.71555271e+02 -8.58152066e+01 5 3.63401864e+02 4.72585341e+02 -2.26150776e+02 | 3.63401864e+02 4.72585341e+02 -2.26150776e+02 6 3.32632118e+02 -1.88189593e+02 2.73586353e+02 | 3.32632118e+02 -1.88189593e+02 2.73586353e+02 7 -1.34314220e+02 1.87159523e+02 3.83796290e+01 | -1.34314220e+02 1.87159523e+02 3.83796290e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al U, PBC = TTT (Configuration in file "config-AlU-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1263.890951967004 2^p V(r_1,...,r_N) = 1263.8909519670044 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 1.27059137e+02 4.15878123e+01 -8.59333913e+01 | 1.27059137e+02 4.15878123e+01 -8.59333913e+01 1 1.98401109e+02 -3.69854260e+01 1.71283333e+02 | 1.98401109e+02 -3.69854260e+01 1.71283333e+02 2 -1.22220086e+02 2.99778200e+01 8.72693633e+01 | -1.22220086e+02 2.99778200e+01 8.72693633e+01 3 -2.03240160e+02 -3.45802062e+01 -1.72619305e+02 | -2.03240160e+02 -3.45802062e+01 -1.72619305e+02 4 1.27059137e+02 4.15878123e+01 -8.59333913e+01 | 1.27059137e+02 4.15878123e+01 -8.59333913e+01 5 1.98401109e+02 -3.69854260e+01 1.71283333e+02 | 1.98401109e+02 -3.69854260e+01 1.71283333e+02 6 -1.22220086e+02 2.99778200e+01 8.72693633e+01 | -1.22220086e+02 2.99778200e+01 8.72693633e+01 7 -2.03240160e+02 -3.45802062e+01 -1.72619305e+02 | -2.03240160e+02 -3.45802062e+01 -1.72619305e+02 8 1.27059137e+02 4.15878123e+01 -8.59333913e+01 | 1.27059137e+02 4.15878123e+01 -8.59333913e+01 9 1.98401109e+02 -3.69854260e+01 1.71283333e+02 | 1.98401109e+02 -3.69854260e+01 1.71283333e+02 10 -1.22220086e+02 2.99778200e+01 8.72693633e+01 | -1.22220086e+02 2.99778200e+01 8.72693633e+01 11 -2.03240160e+02 -3.45802062e+01 -1.72619305e+02 | -2.03240160e+02 -3.45802062e+01 -1.72619305e+02 12 1.27059137e+02 4.15878123e+01 -8.59333913e+01 | 1.27059137e+02 4.15878123e+01 -8.59333913e+01 13 1.98401109e+02 -3.69854260e+01 1.71283333e+02 | 1.98401109e+02 -3.69854260e+01 1.71283333e+02 14 -1.22220086e+02 2.99778200e+01 8.72693633e+01 | -1.22220086e+02 2.99778200e+01 8.72693633e+01 15 -2.03240160e+02 -3.45802062e+01 -1.72619305e+02 | -2.03240160e+02 -3.45802062e+01 -1.72619305e+02 16 1.27059137e+02 4.15878123e+01 -8.59333913e+01 | 1.27059137e+02 4.15878123e+01 -8.59333913e+01 17 1.98401109e+02 -3.69854260e+01 1.71283333e+02 | 1.98401109e+02 -3.69854260e+01 1.71283333e+02 18 -1.22220086e+02 2.99778200e+01 8.72693633e+01 | -1.22220086e+02 2.99778200e+01 8.72693633e+01 19 -2.03240160e+02 -3.45802062e+01 -1.72619305e+02 | -2.03240160e+02 -3.45802062e+01 -1.72619305e+02 20 1.27059137e+02 4.15878123e+01 -8.59333913e+01 | 1.27059137e+02 4.15878123e+01 -8.59333913e+01 21 1.98401109e+02 -3.69854260e+01 1.71283333e+02 | 1.98401109e+02 -3.69854260e+01 1.71283333e+02 22 -1.22220086e+02 2.99778200e+01 8.72693633e+01 | -1.22220086e+02 2.99778200e+01 8.72693633e+01 23 -2.03240160e+02 -3.45802062e+01 -1.72619305e+02 | -2.03240160e+02 -3.45802062e+01 -1.72619305e+02 24 1.27059137e+02 4.15878123e+01 -8.59333913e+01 | 1.27059137e+02 4.15878123e+01 -8.59333913e+01 25 1.98401109e+02 -3.69854260e+01 1.71283333e+02 | 1.98401109e+02 -3.69854260e+01 1.71283333e+02 26 -1.22220086e+02 2.99778200e+01 8.72693633e+01 | -1.22220086e+02 2.99778200e+01 8.72693633e+01 27 -2.03240160e+02 -3.45802062e+01 -1.72619305e+02 | -2.03240160e+02 -3.45802062e+01 -1.72619305e+02 28 1.27059137e+02 4.15878123e+01 -8.59333913e+01 | 1.27059137e+02 4.15878123e+01 -8.59333913e+01 29 1.98401109e+02 -3.69854260e+01 1.71283333e+02 | 1.98401109e+02 -3.69854260e+01 1.71283333e+02 30 -1.22220086e+02 2.99778200e+01 8.72693633e+01 | -1.22220086e+02 2.99778200e+01 8.72693633e+01 31 -2.03240160e+02 -3.45802062e+01 -1.72619305e+02 | -2.03240160e+02 -3.45802062e+01 -1.72619305e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al U, PBC = TTF (Configuration in file "config-AlU-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 637.0379929278938 2^p V(r_1,...,r_N) = 637.0379929278946 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 -1.50927140e+02 -1.68598655e+02 -6.02145336e+01 | -1.50927140e+02 -1.68598655e+02 -6.02145336e+01 1 2.38476717e+02 1.54614684e+02 -2.19690067e+02 | 2.38476717e+02 1.54614684e+02 -2.19690067e+02 2 3.55384663e+01 5.04438500e+00 1.11516677e+02 | 3.55384663e+01 5.04438500e+00 1.11516677e+02 3 -1.23088043e+02 8.93958599e+00 1.68387924e+02 | -1.23088043e+02 8.93958599e+00 1.68387924e+02 4 -1.50927140e+02 -1.68598655e+02 -6.02145336e+01 | -1.50927140e+02 -1.68598655e+02 -6.02145336e+01 5 2.38476717e+02 1.54614684e+02 -2.19690067e+02 | 2.38476717e+02 1.54614684e+02 -2.19690067e+02 6 3.55384663e+01 5.04438500e+00 1.11516677e+02 | 3.55384663e+01 5.04438500e+00 1.11516677e+02 7 -1.23088043e+02 8.93958599e+00 1.68387924e+02 | -1.23088043e+02 8.93958599e+00 1.68387924e+02 8 -1.50927140e+02 -1.68598655e+02 -6.02145336e+01 | -1.50927140e+02 -1.68598655e+02 -6.02145336e+01 9 2.38476717e+02 1.54614684e+02 -2.19690067e+02 | 2.38476717e+02 1.54614684e+02 -2.19690067e+02 10 3.55384663e+01 5.04438500e+00 1.11516677e+02 | 3.55384663e+01 5.04438500e+00 1.11516677e+02 11 -1.23088043e+02 8.93958599e+00 1.68387924e+02 | -1.23088043e+02 8.93958599e+00 1.68387924e+02 12 -1.50927140e+02 -1.68598655e+02 -6.02145336e+01 | -1.50927140e+02 -1.68598655e+02 -6.02145336e+01 13 2.38476717e+02 1.54614684e+02 -2.19690067e+02 | 2.38476717e+02 1.54614684e+02 -2.19690067e+02 14 3.55384663e+01 5.04438500e+00 1.11516677e+02 | 3.55384663e+01 5.04438500e+00 1.11516677e+02 15 -1.23088043e+02 8.93958599e+00 1.68387924e+02 | -1.23088043e+02 8.93958599e+00 1.68387924e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al U, PBC = TFT (Configuration in file "config-AlU-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 745.752600834461 2^p V(r_1,...,r_N) = 745.7526008344593 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 2.55478322e+02 -4.34055885e+01 -2.80573747e+02 | 2.55478322e+02 -4.34055885e+01 -2.80573747e+02 1 5.69955875e+00 1.19024490e+02 -4.24753848e+01 | 5.69955875e+00 1.19024490e+02 -4.24753848e+01 2 -3.55544931e+02 -2.39192752e+02 2.54431171e+02 | -3.55544931e+02 -2.39192752e+02 2.54431171e+02 3 9.43670504e+01 1.63573850e+02 6.86179609e+01 | 9.43670504e+01 1.63573850e+02 6.86179609e+01 4 2.55478322e+02 -4.34055885e+01 -2.80573747e+02 | 2.55478322e+02 -4.34055885e+01 -2.80573747e+02 5 5.69955875e+00 1.19024490e+02 -4.24753848e+01 | 5.69955875e+00 1.19024490e+02 -4.24753848e+01 6 -3.55544931e+02 -2.39192752e+02 2.54431171e+02 | -3.55544931e+02 -2.39192752e+02 2.54431171e+02 7 9.43670504e+01 1.63573850e+02 6.86179609e+01 | 9.43670504e+01 1.63573850e+02 6.86179609e+01 8 2.55478322e+02 -4.34055885e+01 -2.80573747e+02 | 2.55478322e+02 -4.34055885e+01 -2.80573747e+02 9 5.69955875e+00 1.19024490e+02 -4.24753848e+01 | 5.69955875e+00 1.19024490e+02 -4.24753848e+01 10 -3.55544931e+02 -2.39192752e+02 2.54431171e+02 | -3.55544931e+02 -2.39192752e+02 2.54431171e+02 11 9.43670504e+01 1.63573850e+02 6.86179609e+01 | 9.43670504e+01 1.63573850e+02 6.86179609e+01 12 2.55478322e+02 -4.34055885e+01 -2.80573747e+02 | 2.55478322e+02 -4.34055885e+01 -2.80573747e+02 13 5.69955875e+00 1.19024490e+02 -4.24753848e+01 | 5.69955875e+00 1.19024490e+02 -4.24753848e+01 14 -3.55544931e+02 -2.39192752e+02 2.54431171e+02 | -3.55544931e+02 -2.39192752e+02 2.54431171e+02 15 9.43670504e+01 1.63573850e+02 6.86179609e+01 | 9.43670504e+01 1.63573850e+02 6.86179609e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al U, PBC = TFF (Configuration in file "config-AlU-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 162.33722661498504 2^p V(r_1,...,r_N) = 162.33722661498518 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 -5.56570658e+01 -9.58143720e+01 -3.18016795e+01 | -5.56570658e+01 -9.58143720e+01 -3.18016795e+01 1 8.42121925e+01 8.64879548e+01 -9.53641467e+01 | 8.42121925e+01 8.64879548e+01 -9.53641467e+01 2 7.41568968e+00 -4.89250316e+01 3.68895792e+01 | 7.41568968e+00 -4.89250316e+01 3.68895792e+01 3 -3.59708164e+01 5.82514487e+01 9.02762469e+01 | -3.59708164e+01 5.82514487e+01 9.02762469e+01 4 -5.56570658e+01 -9.58143720e+01 -3.18016795e+01 | -5.56570658e+01 -9.58143720e+01 -3.18016795e+01 5 8.42121925e+01 8.64879548e+01 -9.53641467e+01 | 8.42121925e+01 8.64879548e+01 -9.53641467e+01 6 7.41568968e+00 -4.89250316e+01 3.68895792e+01 | 7.41568968e+00 -4.89250316e+01 3.68895792e+01 7 -3.59708164e+01 5.82514487e+01 9.02762469e+01 | -3.59708164e+01 5.82514487e+01 9.02762469e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al U, PBC = FTT (Configuration in file "config-AlU-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 754.0989932470715 2^p V(r_1,...,r_N) = 754.0989932470719 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 -1.98150843e+02 -2.52750312e+02 -2.93582483e+02 | -1.98150843e+02 -2.52750312e+02 -2.93582483e+02 1 4.40452484e+01 -4.82560315e+01 5.23913480e+01 | 4.40452484e+01 -4.82560315e+01 5.23913480e+01 2 1.40957223e+02 3.60490690e+01 -4.66739786e+01 | 1.40957223e+02 3.60490690e+01 -4.66739786e+01 3 1.31483716e+01 2.64957274e+02 2.87865114e+02 | 1.31483716e+01 2.64957274e+02 2.87865114e+02 4 -1.98150843e+02 -2.52750312e+02 -2.93582483e+02 | -1.98150843e+02 -2.52750312e+02 -2.93582483e+02 5 4.40452484e+01 -4.82560315e+01 5.23913480e+01 | 4.40452484e+01 -4.82560315e+01 5.23913480e+01 6 1.40957223e+02 3.60490690e+01 -4.66739786e+01 | 1.40957223e+02 3.60490690e+01 -4.66739786e+01 7 1.31483716e+01 2.64957274e+02 2.87865114e+02 | 1.31483716e+01 2.64957274e+02 2.87865114e+02 8 -1.98150843e+02 -2.52750312e+02 -2.93582483e+02 | -1.98150843e+02 -2.52750312e+02 -2.93582483e+02 9 4.40452484e+01 -4.82560315e+01 5.23913480e+01 | 4.40452484e+01 -4.82560315e+01 5.23913480e+01 10 1.40957223e+02 3.60490690e+01 -4.66739786e+01 | 1.40957223e+02 3.60490690e+01 -4.66739786e+01 11 1.31483716e+01 2.64957274e+02 2.87865114e+02 | 1.31483716e+01 2.64957274e+02 2.87865114e+02 12 -1.98150843e+02 -2.52750312e+02 -2.93582483e+02 | -1.98150843e+02 -2.52750312e+02 -2.93582483e+02 13 4.40452484e+01 -4.82560315e+01 5.23913480e+01 | 4.40452484e+01 -4.82560315e+01 5.23913480e+01 14 1.40957223e+02 3.60490690e+01 -4.66739786e+01 | 1.40957223e+02 3.60490690e+01 -4.66739786e+01 15 1.31483716e+01 2.64957274e+02 2.87865114e+02 | 1.31483716e+01 2.64957274e+02 2.87865114e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al U, PBC = FTF (Configuration in file "config-AlU-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 429.7862060963981 2^p V(r_1,...,r_N) = 429.78620609639813 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 -1.76804817e+02 -5.22140799e+01 -1.11841974e+02 | -1.76804817e+02 -5.22140799e+01 -1.11841974e+02 1 1.98308984e+02 8.66138417e+01 -1.52726081e+02 | 1.98308984e+02 8.66138417e+01 -1.52726081e+02 2 2.71402813e+02 2.36038037e+02 7.46579930e+01 | 2.71402813e+02 2.36038037e+02 7.46579930e+01 3 -2.92906981e+02 -2.70437798e+02 1.89910062e+02 | -2.92906981e+02 -2.70437798e+02 1.89910062e+02 4 -1.76804817e+02 -5.22140799e+01 -1.11841974e+02 | -1.76804817e+02 -5.22140799e+01 -1.11841974e+02 5 1.98308984e+02 8.66138417e+01 -1.52726081e+02 | 1.98308984e+02 8.66138417e+01 -1.52726081e+02 6 2.71402813e+02 2.36038037e+02 7.46579930e+01 | 2.71402813e+02 2.36038037e+02 7.46579930e+01 7 -2.92906981e+02 -2.70437798e+02 1.89910062e+02 | -2.92906981e+02 -2.70437798e+02 1.89910062e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al U, PBC = FFT (Configuration in file "config-AlU-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 277.728294704863 2^p V(r_1,...,r_N) = 277.72829470486295 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 -8.37704294e+01 -5.48515248e+01 -6.65277806e+01 | -8.37704294e+01 -5.48515248e+01 -6.65277806e+01 1 7.74241793e+01 1.40174543e+02 -1.42475036e+02 | 7.74241793e+01 1.40174543e+02 -1.42475036e+02 2 1.36254286e+02 -2.31368390e+02 1.50229583e+02 | 1.36254286e+02 -2.31368390e+02 1.50229583e+02 3 -1.29908036e+02 1.46045371e+02 5.87732334e+01 | -1.29908036e+02 1.46045371e+02 5.87732334e+01 4 -8.37704294e+01 -5.48515248e+01 -6.65277806e+01 | -8.37704294e+01 -5.48515248e+01 -6.65277806e+01 5 7.74241793e+01 1.40174543e+02 -1.42475036e+02 | 7.74241793e+01 1.40174543e+02 -1.42475036e+02 6 1.36254286e+02 -2.31368390e+02 1.50229583e+02 | 1.36254286e+02 -2.31368390e+02 1.50229583e+02 7 -1.29908036e+02 1.46045371e+02 5.87732334e+01 | -1.29908036e+02 1.46045371e+02 5.87732334e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.