!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Polymorphic_NordAlbeErhart_2003_GaN__SM_333071728528_000 Supported species : Ga N random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTT (Configuration in file "config-Ga-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)) = 160.07256801422557 2^p V(r_1,...,r_N) = 160.07256801422568 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 5.00956447e+00 -5.26827499e+00 -6.11460834e-01 | 5.00956447e+00 -5.26827499e+00 -6.11460834e-01 1 -8.57041823e+00 2.89837022e+00 4.00439759e+00 | -8.57041823e+00 2.89837022e+00 4.00439759e+00 2 -2.30139171e+00 1.89927352e+00 -3.57763272e+00 | -2.30139171e+00 1.89927352e+00 -3.57763272e+00 3 5.86224547e+00 4.70631253e-01 1.84695961e-01 | 5.86224547e+00 4.70631253e-01 1.84695961e-01 4 5.00956447e+00 -5.26827499e+00 -6.11460834e-01 | 5.00956447e+00 -5.26827499e+00 -6.11460834e-01 5 -8.57041823e+00 2.89837022e+00 4.00439759e+00 | -8.57041823e+00 2.89837022e+00 4.00439759e+00 6 -2.30139171e+00 1.89927352e+00 -3.57763272e+00 | -2.30139171e+00 1.89927352e+00 -3.57763272e+00 7 5.86224547e+00 4.70631253e-01 1.84695961e-01 | 5.86224547e+00 4.70631253e-01 1.84695961e-01 8 5.00956447e+00 -5.26827499e+00 -6.11460834e-01 | 5.00956447e+00 -5.26827499e+00 -6.11460834e-01 9 -8.57041823e+00 2.89837022e+00 4.00439759e+00 | -8.57041823e+00 2.89837022e+00 4.00439759e+00 10 -2.30139171e+00 1.89927352e+00 -3.57763272e+00 | -2.30139171e+00 1.89927352e+00 -3.57763272e+00 11 5.86224547e+00 4.70631253e-01 1.84695961e-01 | 5.86224547e+00 4.70631253e-01 1.84695961e-01 12 5.00956447e+00 -5.26827499e+00 -6.11460834e-01 | 5.00956447e+00 -5.26827499e+00 -6.11460834e-01 13 -8.57041823e+00 2.89837022e+00 4.00439759e+00 | -8.57041823e+00 2.89837022e+00 4.00439759e+00 14 -2.30139171e+00 1.89927352e+00 -3.57763272e+00 | -2.30139171e+00 1.89927352e+00 -3.57763272e+00 15 5.86224547e+00 4.70631253e-01 1.84695961e-01 | 5.86224547e+00 4.70631253e-01 1.84695961e-01 16 5.00956447e+00 -5.26827499e+00 -6.11460834e-01 | 5.00956447e+00 -5.26827499e+00 -6.11460834e-01 17 -8.57041823e+00 2.89837022e+00 4.00439759e+00 | -8.57041823e+00 2.89837022e+00 4.00439759e+00 18 -2.30139171e+00 1.89927352e+00 -3.57763272e+00 | -2.30139171e+00 1.89927352e+00 -3.57763272e+00 19 5.86224547e+00 4.70631253e-01 1.84695961e-01 | 5.86224547e+00 4.70631253e-01 1.84695961e-01 20 5.00956447e+00 -5.26827499e+00 -6.11460834e-01 | 5.00956447e+00 -5.26827499e+00 -6.11460834e-01 21 -8.57041823e+00 2.89837022e+00 4.00439759e+00 | -8.57041823e+00 2.89837022e+00 4.00439759e+00 22 -2.30139171e+00 1.89927352e+00 -3.57763272e+00 | -2.30139171e+00 1.89927352e+00 -3.57763272e+00 23 5.86224547e+00 4.70631253e-01 1.84695961e-01 | 5.86224547e+00 4.70631253e-01 1.84695961e-01 24 5.00956447e+00 -5.26827499e+00 -6.11460834e-01 | 5.00956447e+00 -5.26827499e+00 -6.11460834e-01 25 -8.57041823e+00 2.89837022e+00 4.00439759e+00 | -8.57041823e+00 2.89837022e+00 4.00439759e+00 26 -2.30139171e+00 1.89927352e+00 -3.57763272e+00 | -2.30139171e+00 1.89927352e+00 -3.57763272e+00 27 5.86224547e+00 4.70631253e-01 1.84695961e-01 | 5.86224547e+00 4.70631253e-01 1.84695961e-01 28 5.00956447e+00 -5.26827499e+00 -6.11460834e-01 | 5.00956447e+00 -5.26827499e+00 -6.11460834e-01 29 -8.57041823e+00 2.89837022e+00 4.00439759e+00 | -8.57041823e+00 2.89837022e+00 4.00439759e+00 30 -2.30139171e+00 1.89927352e+00 -3.57763272e+00 | -2.30139171e+00 1.89927352e+00 -3.57763272e+00 31 5.86224547e+00 4.70631253e-01 1.84695961e-01 | 5.86224547e+00 4.70631253e-01 1.84695961e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTF (Configuration in file "config-Ga-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)) = 21.181456414574743 2^p V(r_1,...,r_N) = 21.181456414574768 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 -2.07483748e+00 2.17333519e+00 -9.33139155e+00 | -2.07483748e+00 2.17333519e+00 -9.33139155e+00 1 -1.08599401e+00 -8.19972719e-01 -1.21104307e+01 | -1.08599401e+00 -8.19972719e-01 -1.21104307e+01 2 -2.77472538e+00 -2.61999876e+00 1.03617070e+01 | -2.77472538e+00 -2.61999876e+00 1.03617070e+01 3 5.93555687e+00 1.26663629e+00 1.10801152e+01 | 5.93555687e+00 1.26663629e+00 1.10801152e+01 4 -2.07483748e+00 2.17333519e+00 -9.33139155e+00 | -2.07483748e+00 2.17333519e+00 -9.33139155e+00 5 -1.08599401e+00 -8.19972719e-01 -1.21104307e+01 | -1.08599401e+00 -8.19972719e-01 -1.21104307e+01 6 -2.77472538e+00 -2.61999876e+00 1.03617070e+01 | -2.77472538e+00 -2.61999876e+00 1.03617070e+01 7 5.93555687e+00 1.26663629e+00 1.10801152e+01 | 5.93555687e+00 1.26663629e+00 1.10801152e+01 8 -2.07483748e+00 2.17333519e+00 -9.33139155e+00 | -2.07483748e+00 2.17333519e+00 -9.33139155e+00 9 -1.08599401e+00 -8.19972719e-01 -1.21104307e+01 | -1.08599401e+00 -8.19972719e-01 -1.21104307e+01 10 -2.77472538e+00 -2.61999876e+00 1.03617070e+01 | -2.77472538e+00 -2.61999876e+00 1.03617070e+01 11 5.93555687e+00 1.26663629e+00 1.10801152e+01 | 5.93555687e+00 1.26663629e+00 1.10801152e+01 12 -2.07483748e+00 2.17333519e+00 -9.33139155e+00 | -2.07483748e+00 2.17333519e+00 -9.33139155e+00 13 -1.08599401e+00 -8.19972719e-01 -1.21104307e+01 | -1.08599401e+00 -8.19972719e-01 -1.21104307e+01 14 -2.77472538e+00 -2.61999876e+00 1.03617070e+01 | -2.77472538e+00 -2.61999876e+00 1.03617070e+01 15 5.93555687e+00 1.26663629e+00 1.10801152e+01 | 5.93555687e+00 1.26663629e+00 1.10801152e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFT (Configuration in file "config-Ga-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)) = 36.37658394050401 2^p V(r_1,...,r_N) = 36.37658394050401 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 7.46611751e+00 -1.33320293e+01 -5.54957387e+00 | 7.46611751e+00 -1.33320293e+01 -5.54957387e+00 1 -8.69760539e+00 1.23780030e+01 -1.46466283e+00 | -8.69760539e+00 1.23780030e+01 -1.46466283e+00 2 -8.54549135e+00 -1.30479538e+01 3.52029084e+00 | -8.54549135e+00 -1.30479538e+01 3.52029084e+00 3 9.77697923e+00 1.40019801e+01 3.49394586e+00 | 9.77697923e+00 1.40019801e+01 3.49394586e+00 4 7.46611751e+00 -1.33320293e+01 -5.54957387e+00 | 7.46611751e+00 -1.33320293e+01 -5.54957387e+00 5 -8.69760539e+00 1.23780030e+01 -1.46466283e+00 | -8.69760539e+00 1.23780030e+01 -1.46466283e+00 6 -8.54549135e+00 -1.30479538e+01 3.52029084e+00 | -8.54549135e+00 -1.30479538e+01 3.52029084e+00 7 9.77697923e+00 1.40019801e+01 3.49394586e+00 | 9.77697923e+00 1.40019801e+01 3.49394586e+00 8 7.46611751e+00 -1.33320293e+01 -5.54957387e+00 | 7.46611751e+00 -1.33320293e+01 -5.54957387e+00 9 -8.69760539e+00 1.23780030e+01 -1.46466283e+00 | -8.69760539e+00 1.23780030e+01 -1.46466283e+00 10 -8.54549135e+00 -1.30479538e+01 3.52029084e+00 | -8.54549135e+00 -1.30479538e+01 3.52029084e+00 11 9.77697923e+00 1.40019801e+01 3.49394586e+00 | 9.77697923e+00 1.40019801e+01 3.49394586e+00 12 7.46611751e+00 -1.33320293e+01 -5.54957387e+00 | 7.46611751e+00 -1.33320293e+01 -5.54957387e+00 13 -8.69760539e+00 1.23780030e+01 -1.46466283e+00 | -8.69760539e+00 1.23780030e+01 -1.46466283e+00 14 -8.54549135e+00 -1.30479538e+01 3.52029084e+00 | -8.54549135e+00 -1.30479538e+01 3.52029084e+00 15 9.77697923e+00 1.40019801e+01 3.49394586e+00 | 9.77697923e+00 1.40019801e+01 3.49394586e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFF (Configuration in file "config-Ga-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)) = 2.8145583731440165 2^p V(r_1,...,r_N) = 2.81455837314403 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 4.78732200e+00 -9.31966104e+00 -7.57090858e+00 | 4.78732200e+00 -9.31966104e+00 -7.57090858e+00 1 -5.60815616e+00 8.11247229e+00 -7.40759882e+00 | -5.60815616e+00 8.11247229e+00 -7.40759882e+00 2 -4.69482794e+00 -7.95144337e+00 7.52358879e+00 | -4.69482794e+00 -7.95144337e+00 7.52358879e+00 3 5.51566210e+00 9.15863212e+00 7.45491860e+00 | 5.51566210e+00 9.15863212e+00 7.45491860e+00 4 4.78732200e+00 -9.31966104e+00 -7.57090858e+00 | 4.78732200e+00 -9.31966104e+00 -7.57090858e+00 5 -5.60815616e+00 8.11247229e+00 -7.40759882e+00 | -5.60815616e+00 8.11247229e+00 -7.40759882e+00 6 -4.69482794e+00 -7.95144337e+00 7.52358879e+00 | -4.69482794e+00 -7.95144337e+00 7.52358879e+00 7 5.51566210e+00 9.15863212e+00 7.45491860e+00 | 5.51566210e+00 9.15863212e+00 7.45491860e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTT (Configuration in file "config-Ga-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)) = 32.61168036689278 2^p V(r_1,...,r_N) = 32.61168036689281 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 -9.92853549e+00 -2.42022496e+00 -2.53745064e+00 | -9.92853549e+00 -2.42022496e+00 -2.53745064e+00 1 1.04904325e+01 -5.54848514e+00 3.56616348e+00 | 1.04904325e+01 -5.54848514e+00 3.56616348e+00 2 1.08794746e+01 7.68877697e+00 -6.28068769e+00 | 1.08794746e+01 7.68877697e+00 -6.28068769e+00 3 -1.14413715e+01 2.79933137e-01 5.25197485e+00 | -1.14413715e+01 2.79933137e-01 5.25197485e+00 4 -9.92853549e+00 -2.42022496e+00 -2.53745064e+00 | -9.92853549e+00 -2.42022496e+00 -2.53745064e+00 5 1.04904325e+01 -5.54848514e+00 3.56616348e+00 | 1.04904325e+01 -5.54848514e+00 3.56616348e+00 6 1.08794746e+01 7.68877697e+00 -6.28068769e+00 | 1.08794746e+01 7.68877697e+00 -6.28068769e+00 7 -1.14413715e+01 2.79933137e-01 5.25197485e+00 | -1.14413715e+01 2.79933137e-01 5.25197485e+00 8 -9.92853549e+00 -2.42022496e+00 -2.53745064e+00 | -9.92853549e+00 -2.42022496e+00 -2.53745064e+00 9 1.04904325e+01 -5.54848514e+00 3.56616348e+00 | 1.04904325e+01 -5.54848514e+00 3.56616348e+00 10 1.08794746e+01 7.68877697e+00 -6.28068769e+00 | 1.08794746e+01 7.68877697e+00 -6.28068769e+00 11 -1.14413715e+01 2.79933137e-01 5.25197485e+00 | -1.14413715e+01 2.79933137e-01 5.25197485e+00 12 -9.92853549e+00 -2.42022496e+00 -2.53745064e+00 | -9.92853549e+00 -2.42022496e+00 -2.53745064e+00 13 1.04904325e+01 -5.54848514e+00 3.56616348e+00 | 1.04904325e+01 -5.54848514e+00 3.56616348e+00 14 1.08794746e+01 7.68877697e+00 -6.28068769e+00 | 1.08794746e+01 7.68877697e+00 -6.28068769e+00 15 -1.14413715e+01 2.79933137e-01 5.25197485e+00 | -1.14413715e+01 2.79933137e-01 5.25197485e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTF (Configuration in file "config-Ga-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)) = 8.788684037992036 2^p V(r_1,...,r_N) = 8.78868403799201 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 -1.19082533e+01 4.15886992e+00 -1.01381901e+01 | -1.19082533e+01 4.15886992e+00 -1.01381901e+01 1 8.70806720e+00 -7.09728609e+00 -1.08852077e+01 | 8.70806720e+00 -7.09728609e+00 -1.08852077e+01 2 1.15420563e+01 6.97823167e+00 1.26734438e+01 | 1.15420563e+01 6.97823167e+00 1.26734438e+01 3 -8.34187024e+00 -4.03981550e+00 8.34995398e+00 | -8.34187024e+00 -4.03981550e+00 8.34995398e+00 4 -1.19082533e+01 4.15886992e+00 -1.01381901e+01 | -1.19082533e+01 4.15886992e+00 -1.01381901e+01 5 8.70806720e+00 -7.09728609e+00 -1.08852077e+01 | 8.70806720e+00 -7.09728609e+00 -1.08852077e+01 6 1.15420563e+01 6.97823167e+00 1.26734438e+01 | 1.15420563e+01 6.97823167e+00 1.26734438e+01 7 -8.34187024e+00 -4.03981550e+00 8.34995398e+00 | -8.34187024e+00 -4.03981550e+00 8.34995398e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FFT (Configuration in file "config-Ga-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)) = -3.3048961875420564 2^p V(r_1,...,r_N) = -3.3048961875420244 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 -5.96475431e+00 -6.43395656e+00 2.32459615e+00 | -5.96475431e+00 -6.43395656e+00 2.32459615e+00 1 5.78671152e+00 7.28420970e+00 -2.91376099e+00 | 5.78671152e+00 7.28420970e+00 -2.91376099e+00 2 4.73228233e+00 -6.51243685e+00 1.70166930e+00 | 4.73228233e+00 -6.51243685e+00 1.70166930e+00 3 -4.55423953e+00 5.66218371e+00 -1.11250446e+00 | -4.55423953e+00 5.66218371e+00 -1.11250446e+00 4 -5.96475431e+00 -6.43395656e+00 2.32459615e+00 | -5.96475431e+00 -6.43395656e+00 2.32459615e+00 5 5.78671152e+00 7.28420970e+00 -2.91376099e+00 | 5.78671152e+00 7.28420970e+00 -2.91376099e+00 6 4.73228233e+00 -6.51243685e+00 1.70166930e+00 | 4.73228233e+00 -6.51243685e+00 1.70166930e+00 7 -4.55423953e+00 5.66218371e+00 -1.11250446e+00 | -4.55423953e+00 5.66218371e+00 -1.11250446e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTT (Configuration in file "config-N-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -36.133684581964225 2^p V(r_1,...,r_N) = -36.1336845819642 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 -2.09251649e+00 -2.22848590e+00 -2.98470680e+00 | -2.09251649e+00 -2.22848590e+00 -2.98470680e+00 1 -1.36612913e+00 2.63399172e-02 -2.64993744e+00 | -1.36612913e+00 2.63399172e-02 -2.64993744e+00 2 -2.46928638e-02 -2.06769003e+00 1.49327384e+00 | -2.46928638e-02 -2.06769003e+00 1.49327384e+00 3 3.48333849e+00 4.26983601e+00 4.14137041e+00 | 3.48333849e+00 4.26983601e+00 4.14137041e+00 4 -2.09251649e+00 -2.22848590e+00 -2.98470680e+00 | -2.09251649e+00 -2.22848590e+00 -2.98470680e+00 5 -1.36612913e+00 2.63399172e-02 -2.64993744e+00 | -1.36612913e+00 2.63399172e-02 -2.64993744e+00 6 -2.46928638e-02 -2.06769003e+00 1.49327384e+00 | -2.46928638e-02 -2.06769003e+00 1.49327384e+00 7 3.48333849e+00 4.26983601e+00 4.14137041e+00 | 3.48333849e+00 4.26983601e+00 4.14137041e+00 8 -2.09251649e+00 -2.22848590e+00 -2.98470680e+00 | -2.09251649e+00 -2.22848590e+00 -2.98470680e+00 9 -1.36612913e+00 2.63399172e-02 -2.64993744e+00 | -1.36612913e+00 2.63399172e-02 -2.64993744e+00 10 -2.46928638e-02 -2.06769003e+00 1.49327384e+00 | -2.46928638e-02 -2.06769003e+00 1.49327384e+00 11 3.48333849e+00 4.26983601e+00 4.14137041e+00 | 3.48333849e+00 4.26983601e+00 4.14137041e+00 12 -2.09251649e+00 -2.22848590e+00 -2.98470680e+00 | -2.09251649e+00 -2.22848590e+00 -2.98470680e+00 13 -1.36612913e+00 2.63399172e-02 -2.64993744e+00 | -1.36612913e+00 2.63399172e-02 -2.64993744e+00 14 -2.46928638e-02 -2.06769003e+00 1.49327384e+00 | -2.46928638e-02 -2.06769003e+00 1.49327384e+00 15 3.48333849e+00 4.26983601e+00 4.14137041e+00 | 3.48333849e+00 4.26983601e+00 4.14137041e+00 16 -2.09251649e+00 -2.22848590e+00 -2.98470680e+00 | -2.09251649e+00 -2.22848590e+00 -2.98470680e+00 17 -1.36612913e+00 2.63399172e-02 -2.64993744e+00 | -1.36612913e+00 2.63399172e-02 -2.64993744e+00 18 -2.46928638e-02 -2.06769003e+00 1.49327384e+00 | -2.46928638e-02 -2.06769003e+00 1.49327384e+00 19 3.48333849e+00 4.26983601e+00 4.14137041e+00 | 3.48333849e+00 4.26983601e+00 4.14137041e+00 20 -2.09251649e+00 -2.22848590e+00 -2.98470680e+00 | -2.09251649e+00 -2.22848590e+00 -2.98470680e+00 21 -1.36612913e+00 2.63399172e-02 -2.64993744e+00 | -1.36612913e+00 2.63399172e-02 -2.64993744e+00 22 -2.46928638e-02 -2.06769003e+00 1.49327384e+00 | -2.46928638e-02 -2.06769003e+00 1.49327384e+00 23 3.48333849e+00 4.26983601e+00 4.14137041e+00 | 3.48333849e+00 4.26983601e+00 4.14137041e+00 24 -2.09251649e+00 -2.22848590e+00 -2.98470680e+00 | -2.09251649e+00 -2.22848590e+00 -2.98470680e+00 25 -1.36612913e+00 2.63399172e-02 -2.64993744e+00 | -1.36612913e+00 2.63399172e-02 -2.64993744e+00 26 -2.46928638e-02 -2.06769003e+00 1.49327384e+00 | -2.46928638e-02 -2.06769003e+00 1.49327384e+00 27 3.48333849e+00 4.26983601e+00 4.14137041e+00 | 3.48333849e+00 4.26983601e+00 4.14137041e+00 28 -2.09251649e+00 -2.22848590e+00 -2.98470680e+00 | -2.09251649e+00 -2.22848590e+00 -2.98470680e+00 29 -1.36612913e+00 2.63399172e-02 -2.64993744e+00 | -1.36612913e+00 2.63399172e-02 -2.64993744e+00 30 -2.46928638e-02 -2.06769003e+00 1.49327384e+00 | -2.46928638e-02 -2.06769003e+00 1.49327384e+00 31 3.48333849e+00 4.26983601e+00 4.14137041e+00 | 3.48333849e+00 4.26983601e+00 4.14137041e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTF (Configuration in file "config-N-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -20.210689708499373 2^p V(r_1,...,r_N) = -20.210689708499377 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 1.69633207e+00 -1.29013322e+00 -2.30341245e+00 | 1.69633207e+00 -1.29013322e+00 -2.30341245e+00 1 1.08724450e-01 3.49131893e+00 -6.76868919e+00 | 1.08724450e-01 3.49131893e+00 -6.76868919e+00 2 -2.15428588e-01 -7.30005217e-01 7.86497281e+00 | -2.15428588e-01 -7.30005217e-01 7.86497281e+00 3 -1.58962793e+00 -1.47118049e+00 1.20712883e+00 | -1.58962793e+00 -1.47118049e+00 1.20712883e+00 4 1.69633207e+00 -1.29013322e+00 -2.30341245e+00 | 1.69633207e+00 -1.29013322e+00 -2.30341245e+00 5 1.08724450e-01 3.49131893e+00 -6.76868919e+00 | 1.08724450e-01 3.49131893e+00 -6.76868919e+00 6 -2.15428588e-01 -7.30005217e-01 7.86497281e+00 | -2.15428588e-01 -7.30005217e-01 7.86497281e+00 7 -1.58962793e+00 -1.47118049e+00 1.20712883e+00 | -1.58962793e+00 -1.47118049e+00 1.20712883e+00 8 1.69633207e+00 -1.29013322e+00 -2.30341245e+00 | 1.69633207e+00 -1.29013322e+00 -2.30341245e+00 9 1.08724450e-01 3.49131893e+00 -6.76868919e+00 | 1.08724450e-01 3.49131893e+00 -6.76868919e+00 10 -2.15428588e-01 -7.30005217e-01 7.86497281e+00 | -2.15428588e-01 -7.30005217e-01 7.86497281e+00 11 -1.58962793e+00 -1.47118049e+00 1.20712883e+00 | -1.58962793e+00 -1.47118049e+00 1.20712883e+00 12 1.69633207e+00 -1.29013322e+00 -2.30341245e+00 | 1.69633207e+00 -1.29013322e+00 -2.30341245e+00 13 1.08724450e-01 3.49131893e+00 -6.76868919e+00 | 1.08724450e-01 3.49131893e+00 -6.76868919e+00 14 -2.15428588e-01 -7.30005217e-01 7.86497281e+00 | -2.15428588e-01 -7.30005217e-01 7.86497281e+00 15 -1.58962793e+00 -1.47118049e+00 1.20712883e+00 | -1.58962793e+00 -1.47118049e+00 1.20712883e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFT (Configuration in file "config-N-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.780631323367379 2^p V(r_1,...,r_N) = -11.780631323367388 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 3.05357524e+00 -8.13799162e+00 -4.51958186e+00 | 3.05357524e+00 -8.13799162e+00 -4.51958186e+00 1 -2.67045431e+00 2.10531904e+00 -2.99080352e+00 | -2.67045431e+00 2.10531904e+00 -2.99080352e+00 2 -4.06827963e+00 -7.37063032e+00 3.10650472e+00 | -4.06827963e+00 -7.37063032e+00 3.10650472e+00 3 3.68515871e+00 1.34033029e+01 4.40388066e+00 | 3.68515871e+00 1.34033029e+01 4.40388066e+00 4 3.05357524e+00 -8.13799162e+00 -4.51958186e+00 | 3.05357524e+00 -8.13799162e+00 -4.51958186e+00 5 -2.67045431e+00 2.10531904e+00 -2.99080352e+00 | -2.67045431e+00 2.10531904e+00 -2.99080352e+00 6 -4.06827963e+00 -7.37063032e+00 3.10650472e+00 | -4.06827963e+00 -7.37063032e+00 3.10650472e+00 7 3.68515871e+00 1.34033029e+01 4.40388066e+00 | 3.68515871e+00 1.34033029e+01 4.40388066e+00 8 3.05357524e+00 -8.13799162e+00 -4.51958186e+00 | 3.05357524e+00 -8.13799162e+00 -4.51958186e+00 9 -2.67045431e+00 2.10531904e+00 -2.99080352e+00 | -2.67045431e+00 2.10531904e+00 -2.99080352e+00 10 -4.06827963e+00 -7.37063032e+00 3.10650472e+00 | -4.06827963e+00 -7.37063032e+00 3.10650472e+00 11 3.68515871e+00 1.34033029e+01 4.40388066e+00 | 3.68515871e+00 1.34033029e+01 4.40388066e+00 12 3.05357524e+00 -8.13799162e+00 -4.51958186e+00 | 3.05357524e+00 -8.13799162e+00 -4.51958186e+00 13 -2.67045431e+00 2.10531904e+00 -2.99080352e+00 | -2.67045431e+00 2.10531904e+00 -2.99080352e+00 14 -4.06827963e+00 -7.37063032e+00 3.10650472e+00 | -4.06827963e+00 -7.37063032e+00 3.10650472e+00 15 3.68515871e+00 1.34033029e+01 4.40388066e+00 | 3.68515871e+00 1.34033029e+01 4.40388066e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFF (Configuration in file "config-N-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -12.290959412906824 2^p V(r_1,...,r_N) = -12.29095941290682 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 2.08695140e+00 9.34854583e-01 2.89920063e+00 | 2.08695140e+00 9.34854583e-01 2.89920063e+00 1 -9.73241776e-01 6.70469993e-01 3.98924397e-01 | -9.73241776e-01 6.70469993e-01 3.98924397e-01 2 -9.54485992e-01 -4.31836307e-01 -1.45668169e+00 | -9.54485992e-01 -4.31836307e-01 -1.45668169e+00 3 -1.59223630e-01 -1.17348827e+00 -1.84144333e+00 | -1.59223630e-01 -1.17348827e+00 -1.84144333e+00 4 2.08695140e+00 9.34854583e-01 2.89920063e+00 | 2.08695140e+00 9.34854583e-01 2.89920063e+00 5 -9.73241776e-01 6.70469993e-01 3.98924397e-01 | -9.73241776e-01 6.70469993e-01 3.98924397e-01 6 -9.54485992e-01 -4.31836307e-01 -1.45668169e+00 | -9.54485992e-01 -4.31836307e-01 -1.45668169e+00 7 -1.59223630e-01 -1.17348827e+00 -1.84144333e+00 | -1.59223630e-01 -1.17348827e+00 -1.84144333e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTT (Configuration in file "config-N-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -21.014112267125384 2^p V(r_1,...,r_N) = -21.014112267125373 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 -3.74773543e+00 5.76051922e+00 -7.23109300e-01 | -3.74773543e+00 5.76051922e+00 -7.23109300e-01 1 2.31092718e+00 -5.13322029e-01 -4.67994899e-01 | 2.31092718e+00 -5.13322029e-01 -4.67994899e-01 2 7.55169308e+00 2.50794247e+00 -7.60832357e-01 | 7.55169308e+00 2.50794247e+00 -7.60832357e-01 3 -6.11488482e+00 -7.75513966e+00 1.95193656e+00 | -6.11488482e+00 -7.75513966e+00 1.95193656e+00 4 -3.74773543e+00 5.76051922e+00 -7.23109300e-01 | -3.74773543e+00 5.76051922e+00 -7.23109300e-01 5 2.31092718e+00 -5.13322029e-01 -4.67994899e-01 | 2.31092718e+00 -5.13322029e-01 -4.67994899e-01 6 7.55169308e+00 2.50794247e+00 -7.60832357e-01 | 7.55169308e+00 2.50794247e+00 -7.60832357e-01 7 -6.11488482e+00 -7.75513966e+00 1.95193656e+00 | -6.11488482e+00 -7.75513966e+00 1.95193656e+00 8 -3.74773543e+00 5.76051922e+00 -7.23109300e-01 | -3.74773543e+00 5.76051922e+00 -7.23109300e-01 9 2.31092718e+00 -5.13322029e-01 -4.67994899e-01 | 2.31092718e+00 -5.13322029e-01 -4.67994899e-01 10 7.55169308e+00 2.50794247e+00 -7.60832357e-01 | 7.55169308e+00 2.50794247e+00 -7.60832357e-01 11 -6.11488482e+00 -7.75513966e+00 1.95193656e+00 | -6.11488482e+00 -7.75513966e+00 1.95193656e+00 12 -3.74773543e+00 5.76051922e+00 -7.23109300e-01 | -3.74773543e+00 5.76051922e+00 -7.23109300e-01 13 2.31092718e+00 -5.13322029e-01 -4.67994899e-01 | 2.31092718e+00 -5.13322029e-01 -4.67994899e-01 14 7.55169308e+00 2.50794247e+00 -7.60832357e-01 | 7.55169308e+00 2.50794247e+00 -7.60832357e-01 15 -6.11488482e+00 -7.75513966e+00 1.95193656e+00 | -6.11488482e+00 -7.75513966e+00 1.95193656e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTF (Configuration in file "config-N-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.73498894453868 2^p V(r_1,...,r_N) = -11.73498894453868 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 -2.57163568e+00 -8.04927791e-01 -2.17621317e+00 | -2.57163568e+00 -8.04927791e-01 -2.17621317e+00 1 3.66990335e-01 -1.54035911e+00 -1.64581721e+00 | 3.66990335e-01 -1.54035911e+00 -1.64581721e+00 2 3.12199156e+00 2.77120134e+00 2.29812471e+00 | 3.12199156e+00 2.77120134e+00 2.29812471e+00 3 -9.17346211e-01 -4.25914438e-01 1.52390566e+00 | -9.17346211e-01 -4.25914438e-01 1.52390566e+00 4 -2.57163568e+00 -8.04927791e-01 -2.17621317e+00 | -2.57163568e+00 -8.04927791e-01 -2.17621317e+00 5 3.66990335e-01 -1.54035911e+00 -1.64581721e+00 | 3.66990335e-01 -1.54035911e+00 -1.64581721e+00 6 3.12199156e+00 2.77120134e+00 2.29812471e+00 | 3.12199156e+00 2.77120134e+00 2.29812471e+00 7 -9.17346211e-01 -4.25914438e-01 1.52390566e+00 | -9.17346211e-01 -4.25914438e-01 1.52390566e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FFT (Configuration in file "config-N-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.835718236067823 2^p V(r_1,...,r_N) = -11.835718236067825 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 -3.55544826e+00 -3.07263359e+00 -7.98901415e-01 | -3.55544826e+00 -3.07263359e+00 -7.98901415e-01 1 2.53420485e+00 2.72026289e+00 1.34931197e+00 | 2.53420485e+00 2.72026289e+00 1.34931197e+00 2 3.08356745e+00 -2.65005853e+00 -2.80986282e+00 | 3.08356745e+00 -2.65005853e+00 -2.80986282e+00 3 -2.06232404e+00 3.00242923e+00 2.25945227e+00 | -2.06232404e+00 3.00242923e+00 2.25945227e+00 4 -3.55544826e+00 -3.07263359e+00 -7.98901415e-01 | -3.55544826e+00 -3.07263359e+00 -7.98901415e-01 5 2.53420485e+00 2.72026289e+00 1.34931197e+00 | 2.53420485e+00 2.72026289e+00 1.34931197e+00 6 3.08356745e+00 -2.65005853e+00 -2.80986282e+00 | 3.08356745e+00 -2.65005853e+00 -2.80986282e+00 7 -2.06232404e+00 3.00242923e+00 2.25945227e+00 | -2.06232404e+00 3.00242923e+00 2.25945227e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = TTT (Configuration in file "config-GaN-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)) = 476.17529179748965 2^p V(r_1,...,r_N) = 476.1752917974901 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 -3.90546379e+01 -1.61214521e+01 5.91537439e+01 | -3.90546379e+01 -1.61214521e+01 5.91537439e+01 1 6.08637694e+00 -6.49604300e+00 -4.68786951e+00 | 6.08637694e+00 -6.49604300e+00 -4.68786951e+00 2 1.06939157e+01 -7.81912416e+00 -3.47206980e+01 | 1.06939157e+01 -7.81912416e+00 -3.47206980e+01 3 2.22743452e+01 3.04366193e+01 -1.97451764e+01 | 2.22743452e+01 3.04366193e+01 -1.97451764e+01 4 -3.90546379e+01 -1.61214521e+01 5.91537439e+01 | -3.90546379e+01 -1.61214521e+01 5.91537439e+01 5 6.08637694e+00 -6.49604300e+00 -4.68786951e+00 | 6.08637694e+00 -6.49604300e+00 -4.68786951e+00 6 1.06939157e+01 -7.81912416e+00 -3.47206980e+01 | 1.06939157e+01 -7.81912416e+00 -3.47206980e+01 7 2.22743452e+01 3.04366193e+01 -1.97451764e+01 | 2.22743452e+01 3.04366193e+01 -1.97451764e+01 8 -3.90546379e+01 -1.61214521e+01 5.91537439e+01 | -3.90546379e+01 -1.61214521e+01 5.91537439e+01 9 6.08637694e+00 -6.49604300e+00 -4.68786951e+00 | 6.08637694e+00 -6.49604300e+00 -4.68786951e+00 10 1.06939157e+01 -7.81912416e+00 -3.47206980e+01 | 1.06939157e+01 -7.81912416e+00 -3.47206980e+01 11 2.22743452e+01 3.04366193e+01 -1.97451764e+01 | 2.22743452e+01 3.04366193e+01 -1.97451764e+01 12 -3.90546379e+01 -1.61214521e+01 5.91537439e+01 | -3.90546379e+01 -1.61214521e+01 5.91537439e+01 13 6.08637694e+00 -6.49604300e+00 -4.68786951e+00 | 6.08637694e+00 -6.49604300e+00 -4.68786951e+00 14 1.06939157e+01 -7.81912416e+00 -3.47206980e+01 | 1.06939157e+01 -7.81912416e+00 -3.47206980e+01 15 2.22743452e+01 3.04366193e+01 -1.97451764e+01 | 2.22743452e+01 3.04366193e+01 -1.97451764e+01 16 -3.90546379e+01 -1.61214521e+01 5.91537439e+01 | -3.90546379e+01 -1.61214521e+01 5.91537439e+01 17 6.08637694e+00 -6.49604300e+00 -4.68786951e+00 | 6.08637694e+00 -6.49604300e+00 -4.68786951e+00 18 1.06939157e+01 -7.81912416e+00 -3.47206980e+01 | 1.06939157e+01 -7.81912416e+00 -3.47206980e+01 19 2.22743452e+01 3.04366193e+01 -1.97451764e+01 | 2.22743452e+01 3.04366193e+01 -1.97451764e+01 20 -3.90546379e+01 -1.61214521e+01 5.91537439e+01 | -3.90546379e+01 -1.61214521e+01 5.91537439e+01 21 6.08637694e+00 -6.49604300e+00 -4.68786951e+00 | 6.08637694e+00 -6.49604300e+00 -4.68786951e+00 22 1.06939157e+01 -7.81912416e+00 -3.47206980e+01 | 1.06939157e+01 -7.81912416e+00 -3.47206980e+01 23 2.22743452e+01 3.04366193e+01 -1.97451764e+01 | 2.22743452e+01 3.04366193e+01 -1.97451764e+01 24 -3.90546379e+01 -1.61214521e+01 5.91537439e+01 | -3.90546379e+01 -1.61214521e+01 5.91537439e+01 25 6.08637694e+00 -6.49604300e+00 -4.68786951e+00 | 6.08637694e+00 -6.49604300e+00 -4.68786951e+00 26 1.06939157e+01 -7.81912416e+00 -3.47206980e+01 | 1.06939157e+01 -7.81912416e+00 -3.47206980e+01 27 2.22743452e+01 3.04366193e+01 -1.97451764e+01 | 2.22743452e+01 3.04366193e+01 -1.97451764e+01 28 -3.90546379e+01 -1.61214521e+01 5.91537439e+01 | -3.90546379e+01 -1.61214521e+01 5.91537439e+01 29 6.08637694e+00 -6.49604300e+00 -4.68786951e+00 | 6.08637694e+00 -6.49604300e+00 -4.68786951e+00 30 1.06939157e+01 -7.81912416e+00 -3.47206980e+01 | 1.06939157e+01 -7.81912416e+00 -3.47206980e+01 31 2.22743452e+01 3.04366193e+01 -1.97451764e+01 | 2.22743452e+01 3.04366193e+01 -1.97451764e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = TTF (Configuration in file "config-GaN-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)) = 172.7053540538909 2^p V(r_1,...,r_N) = 172.7053540538907 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 4.41756137e+01 3.57197742e+01 -3.40925888e+01 | 4.41756137e+01 3.57197742e+01 -3.40925888e+01 1 -2.61354209e+01 -7.74474977e+00 -2.88730175e+01 | -2.61354209e+01 -7.74474977e+00 -2.88730175e+01 2 5.27040855e+00 -3.44746815e+01 3.48761011e+01 | 5.27040855e+00 -3.44746815e+01 3.48761011e+01 3 -2.33106013e+01 6.49965703e+00 2.80895052e+01 | -2.33106013e+01 6.49965703e+00 2.80895052e+01 4 4.41756137e+01 3.57197742e+01 -3.40925888e+01 | 4.41756137e+01 3.57197742e+01 -3.40925888e+01 5 -2.61354209e+01 -7.74474977e+00 -2.88730175e+01 | -2.61354209e+01 -7.74474977e+00 -2.88730175e+01 6 5.27040855e+00 -3.44746815e+01 3.48761011e+01 | 5.27040855e+00 -3.44746815e+01 3.48761011e+01 7 -2.33106013e+01 6.49965703e+00 2.80895052e+01 | -2.33106013e+01 6.49965703e+00 2.80895052e+01 8 4.41756137e+01 3.57197742e+01 -3.40925888e+01 | 4.41756137e+01 3.57197742e+01 -3.40925888e+01 9 -2.61354209e+01 -7.74474977e+00 -2.88730175e+01 | -2.61354209e+01 -7.74474977e+00 -2.88730175e+01 10 5.27040855e+00 -3.44746815e+01 3.48761011e+01 | 5.27040855e+00 -3.44746815e+01 3.48761011e+01 11 -2.33106013e+01 6.49965703e+00 2.80895052e+01 | -2.33106013e+01 6.49965703e+00 2.80895052e+01 12 4.41756137e+01 3.57197742e+01 -3.40925888e+01 | 4.41756137e+01 3.57197742e+01 -3.40925888e+01 13 -2.61354209e+01 -7.74474977e+00 -2.88730175e+01 | -2.61354209e+01 -7.74474977e+00 -2.88730175e+01 14 5.27040855e+00 -3.44746815e+01 3.48761011e+01 | 5.27040855e+00 -3.44746815e+01 3.48761011e+01 15 -2.33106013e+01 6.49965703e+00 2.80895052e+01 | -2.33106013e+01 6.49965703e+00 2.80895052e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = TFT (Configuration in file "config-GaN-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)) = 124.6323454163168 2^p V(r_1,...,r_N) = 124.63234541631667 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 -4.13401050e+00 -2.09876340e+01 -1.13135168e+01 | -4.13401050e+00 -2.09876340e+01 -1.13135168e+01 1 -1.64653901e+01 5.44953701e+01 2.19606346e+01 | -1.64653901e+01 5.44953701e+01 2.19606346e+01 2 -8.88844126e+00 -6.42642888e+01 -1.73102974e+01 | -8.88844126e+00 -6.42642888e+01 -1.73102974e+01 3 2.94878418e+01 3.07565526e+01 6.66317963e+00 | 2.94878418e+01 3.07565526e+01 6.66317963e+00 4 -4.13401050e+00 -2.09876340e+01 -1.13135168e+01 | -4.13401050e+00 -2.09876340e+01 -1.13135168e+01 5 -1.64653901e+01 5.44953701e+01 2.19606346e+01 | -1.64653901e+01 5.44953701e+01 2.19606346e+01 6 -8.88844126e+00 -6.42642888e+01 -1.73102974e+01 | -8.88844126e+00 -6.42642888e+01 -1.73102974e+01 7 2.94878418e+01 3.07565526e+01 6.66317963e+00 | 2.94878418e+01 3.07565526e+01 6.66317963e+00 8 -4.13401050e+00 -2.09876340e+01 -1.13135168e+01 | -4.13401050e+00 -2.09876340e+01 -1.13135168e+01 9 -1.64653901e+01 5.44953701e+01 2.19606346e+01 | -1.64653901e+01 5.44953701e+01 2.19606346e+01 10 -8.88844126e+00 -6.42642888e+01 -1.73102974e+01 | -8.88844126e+00 -6.42642888e+01 -1.73102974e+01 11 2.94878418e+01 3.07565526e+01 6.66317963e+00 | 2.94878418e+01 3.07565526e+01 6.66317963e+00 12 -4.13401050e+00 -2.09876340e+01 -1.13135168e+01 | -4.13401050e+00 -2.09876340e+01 -1.13135168e+01 13 -1.64653901e+01 5.44953701e+01 2.19606346e+01 | -1.64653901e+01 5.44953701e+01 2.19606346e+01 14 -8.88844126e+00 -6.42642888e+01 -1.73102974e+01 | -8.88844126e+00 -6.42642888e+01 -1.73102974e+01 15 2.94878418e+01 3.07565526e+01 6.66317963e+00 | 2.94878418e+01 3.07565526e+01 6.66317963e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = TFF (Configuration in file "config-GaN-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)) = 50.82779328779326 2^p V(r_1,...,r_N) = 50.82779328779335 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 -7.34408284e+00 -2.94549488e+01 -3.24323117e+01 | -7.34408284e+00 -2.94549488e+01 -3.24323117e+01 1 1.70851032e+01 3.93265560e+01 -4.00244532e+01 | 1.70851032e+01 3.93265560e+01 -4.00244532e+01 2 -1.83203365e+01 -2.82732357e+01 4.98279189e+01 | -1.83203365e+01 -2.82732357e+01 4.98279189e+01 3 8.57931611e+00 1.84016285e+01 2.26288459e+01 | 8.57931611e+00 1.84016285e+01 2.26288459e+01 4 -7.34408284e+00 -2.94549488e+01 -3.24323117e+01 | -7.34408284e+00 -2.94549488e+01 -3.24323117e+01 5 1.70851032e+01 3.93265560e+01 -4.00244532e+01 | 1.70851032e+01 3.93265560e+01 -4.00244532e+01 6 -1.83203365e+01 -2.82732357e+01 4.98279189e+01 | -1.83203365e+01 -2.82732357e+01 4.98279189e+01 7 8.57931611e+00 1.84016285e+01 2.26288459e+01 | 8.57931611e+00 1.84016285e+01 2.26288459e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = FTT (Configuration in file "config-GaN-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)) = 320.7618812729048 2^p V(r_1,...,r_N) = 320.761881272905 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 -8.45407202e+01 6.25307395e+00 -9.23332748e+01 | -8.45407202e+01 6.25307395e+00 -9.23332748e+01 1 5.73288551e+01 -1.65841413e+01 -5.50954093e+01 | 5.73288551e+01 -1.65841413e+01 -5.50954093e+01 2 7.18121926e+01 2.82865785e+01 9.70994051e+01 | 7.18121926e+01 2.82865785e+01 9.70994051e+01 3 -4.46003275e+01 -1.79555111e+01 5.03292790e+01 | -4.46003275e+01 -1.79555111e+01 5.03292790e+01 4 -8.45407202e+01 6.25307395e+00 -9.23332748e+01 | -8.45407202e+01 6.25307395e+00 -9.23332748e+01 5 5.73288551e+01 -1.65841413e+01 -5.50954093e+01 | 5.73288551e+01 -1.65841413e+01 -5.50954093e+01 6 7.18121926e+01 2.82865785e+01 9.70994051e+01 | 7.18121926e+01 2.82865785e+01 9.70994051e+01 7 -4.46003275e+01 -1.79555111e+01 5.03292790e+01 | -4.46003275e+01 -1.79555111e+01 5.03292790e+01 8 -8.45407202e+01 6.25307395e+00 -9.23332748e+01 | -8.45407202e+01 6.25307395e+00 -9.23332748e+01 9 5.73288551e+01 -1.65841413e+01 -5.50954093e+01 | 5.73288551e+01 -1.65841413e+01 -5.50954093e+01 10 7.18121926e+01 2.82865785e+01 9.70994051e+01 | 7.18121926e+01 2.82865785e+01 9.70994051e+01 11 -4.46003275e+01 -1.79555111e+01 5.03292790e+01 | -4.46003275e+01 -1.79555111e+01 5.03292790e+01 12 -8.45407202e+01 6.25307395e+00 -9.23332748e+01 | -8.45407202e+01 6.25307395e+00 -9.23332748e+01 13 5.73288551e+01 -1.65841413e+01 -5.50954093e+01 | 5.73288551e+01 -1.65841413e+01 -5.50954093e+01 14 7.18121926e+01 2.82865785e+01 9.70994051e+01 | 7.18121926e+01 2.82865785e+01 9.70994051e+01 15 -4.46003275e+01 -1.79555111e+01 5.03292790e+01 | -4.46003275e+01 -1.79555111e+01 5.03292790e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = FTF (Configuration in file "config-GaN-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)) = 51.55195661983989 2^p V(r_1,...,r_N) = 51.551956619839835 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 -1.39963283e+01 -1.89044131e+01 -1.81566248e+01 | -1.39963283e+01 -1.89044131e+01 -1.81566248e+01 1 2.20144553e+01 9.74441452e+00 -1.83034917e+01 | 2.20144553e+01 9.74441452e+00 -1.83034917e+01 2 2.70827894e+01 -2.81132889e+01 1.56383231e+01 | 2.70827894e+01 -2.81132889e+01 1.56383231e+01 3 -3.51009164e+01 3.72732875e+01 2.08217935e+01 | -3.51009164e+01 3.72732875e+01 2.08217935e+01 4 -1.39963283e+01 -1.89044131e+01 -1.81566248e+01 | -1.39963283e+01 -1.89044131e+01 -1.81566248e+01 5 2.20144553e+01 9.74441452e+00 -1.83034917e+01 | 2.20144553e+01 9.74441452e+00 -1.83034917e+01 6 2.70827894e+01 -2.81132889e+01 1.56383231e+01 | 2.70827894e+01 -2.81132889e+01 1.56383231e+01 7 -3.51009164e+01 3.72732875e+01 2.08217935e+01 | -3.51009164e+01 3.72732875e+01 2.08217935e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = FFT (Configuration in file "config-GaN-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)) = 32.97495325675885 2^p V(r_1,...,r_N) = 32.974953256758866 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 -3.08505918e+01 -1.65833731e+01 -9.27442475e+00 | -3.08505918e+01 -1.65833731e+01 -9.27442475e+00 1 2.27544400e+01 5.85585534e+00 2.92822653e+00 | 2.27544400e+01 5.85585534e+00 2.92822653e+00 2 3.12181557e+01 -9.81522871e+00 7.77572009e+00 | 3.12181557e+01 -9.81522871e+00 7.77572009e+00 3 -2.31220038e+01 2.05427464e+01 -1.42952188e+00 | -2.31220038e+01 2.05427464e+01 -1.42952188e+00 4 -3.08505918e+01 -1.65833731e+01 -9.27442475e+00 | -3.08505918e+01 -1.65833731e+01 -9.27442475e+00 5 2.27544400e+01 5.85585534e+00 2.92822653e+00 | 2.27544400e+01 5.85585534e+00 2.92822653e+00 6 3.12181557e+01 -9.81522871e+00 7.77572009e+00 | 3.12181557e+01 -9.81522871e+00 7.77572009e+00 7 -2.31220038e+01 2.05427464e+01 -1.42952188e+00 | -2.31220038e+01 2.05427464e+01 -1.42952188e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.