Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-29 18:21:01) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 Supported species : N U random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ 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)) = -96.99374598115422 2^p V(r_1,...,r_N) = -96.99374598115412 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 2.04893999e+01 -2.69834736e+01 -9.11999931e+00 | 2.04893999e+01 -2.69834736e+01 -9.11999931e+00 1 -3.44500228e+01 2.47073213e+01 -1.67803628e+01 | -3.44500228e+01 2.47073213e+01 -1.67803628e+01 2 -3.26119887e+00 -7.78570666e+00 -5.25932652e+00 | -3.26119887e+00 -7.78570666e+00 -5.25932652e+00 3 1.72218218e+01 1.00618589e+01 3.11596886e+01 | 1.72218218e+01 1.00618589e+01 3.11596886e+01 4 2.04893999e+01 -2.69834736e+01 -9.11999931e+00 | 2.04893999e+01 -2.69834736e+01 -9.11999931e+00 5 -3.44500228e+01 2.47073213e+01 -1.67803628e+01 | -3.44500228e+01 2.47073213e+01 -1.67803628e+01 6 -3.26119887e+00 -7.78570666e+00 -5.25932652e+00 | -3.26119887e+00 -7.78570666e+00 -5.25932652e+00 7 1.72218218e+01 1.00618589e+01 3.11596886e+01 | 1.72218218e+01 1.00618589e+01 3.11596886e+01 8 2.04893999e+01 -2.69834736e+01 -9.11999931e+00 | 2.04893999e+01 -2.69834736e+01 -9.11999931e+00 9 -3.44500228e+01 2.47073213e+01 -1.67803628e+01 | -3.44500228e+01 2.47073213e+01 -1.67803628e+01 10 -3.26119887e+00 -7.78570666e+00 -5.25932652e+00 | -3.26119887e+00 -7.78570666e+00 -5.25932652e+00 11 1.72218218e+01 1.00618589e+01 3.11596886e+01 | 1.72218218e+01 1.00618589e+01 3.11596886e+01 12 2.04893999e+01 -2.69834736e+01 -9.11999931e+00 | 2.04893999e+01 -2.69834736e+01 -9.11999931e+00 13 -3.44500228e+01 2.47073213e+01 -1.67803628e+01 | -3.44500228e+01 2.47073213e+01 -1.67803628e+01 14 -3.26119887e+00 -7.78570666e+00 -5.25932652e+00 | -3.26119887e+00 -7.78570666e+00 -5.25932652e+00 15 1.72218218e+01 1.00618589e+01 3.11596886e+01 | 1.72218218e+01 1.00618589e+01 3.11596886e+01 16 2.04893999e+01 -2.69834736e+01 -9.11999931e+00 | 2.04893999e+01 -2.69834736e+01 -9.11999931e+00 17 -3.44500228e+01 2.47073213e+01 -1.67803628e+01 | -3.44500228e+01 2.47073213e+01 -1.67803628e+01 18 -3.26119887e+00 -7.78570666e+00 -5.25932652e+00 | -3.26119887e+00 -7.78570666e+00 -5.25932652e+00 19 1.72218218e+01 1.00618589e+01 3.11596886e+01 | 1.72218218e+01 1.00618589e+01 3.11596886e+01 20 2.04893999e+01 -2.69834736e+01 -9.11999931e+00 | 2.04893999e+01 -2.69834736e+01 -9.11999931e+00 21 -3.44500228e+01 2.47073213e+01 -1.67803628e+01 | -3.44500228e+01 2.47073213e+01 -1.67803628e+01 22 -3.26119887e+00 -7.78570666e+00 -5.25932652e+00 | -3.26119887e+00 -7.78570666e+00 -5.25932652e+00 23 1.72218218e+01 1.00618589e+01 3.11596886e+01 | 1.72218218e+01 1.00618589e+01 3.11596886e+01 24 2.04893999e+01 -2.69834736e+01 -9.11999931e+00 | 2.04893999e+01 -2.69834736e+01 -9.11999931e+00 25 -3.44500228e+01 2.47073213e+01 -1.67803628e+01 | -3.44500228e+01 2.47073213e+01 -1.67803628e+01 26 -3.26119887e+00 -7.78570666e+00 -5.25932652e+00 | -3.26119887e+00 -7.78570666e+00 -5.25932652e+00 27 1.72218218e+01 1.00618589e+01 3.11596886e+01 | 1.72218218e+01 1.00618589e+01 3.11596886e+01 28 2.04893999e+01 -2.69834736e+01 -9.11999931e+00 | 2.04893999e+01 -2.69834736e+01 -9.11999931e+00 29 -3.44500228e+01 2.47073213e+01 -1.67803628e+01 | -3.44500228e+01 2.47073213e+01 -1.67803628e+01 30 -3.26119887e+00 -7.78570666e+00 -5.25932652e+00 | -3.26119887e+00 -7.78570666e+00 -5.25932652e+00 31 1.72218218e+01 1.00618589e+01 3.11596886e+01 | 1.72218218e+01 1.00618589e+01 3.11596886e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -47.942276130152216 2^p V(r_1,...,r_N) = -47.94227613015251 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 -1.57832072e+01 -5.83892363e+00 -2.70856567e+01 | -1.57832072e+01 -5.83892363e+00 -2.70856567e+01 1 5.85428827e+00 -2.48665104e+00 -1.23604365e+01 | 5.85428827e+00 -2.48665104e+00 -1.23604365e+01 2 1.88364817e+01 -8.28511648e+00 2.28584935e+01 | 1.88364817e+01 -8.28511648e+00 2.28584935e+01 3 -8.90756278e+00 1.66106911e+01 1.65875998e+01 | -8.90756278e+00 1.66106911e+01 1.65875998e+01 4 -1.57832072e+01 -5.83892363e+00 -2.70856567e+01 | -1.57832072e+01 -5.83892363e+00 -2.70856567e+01 5 5.85428827e+00 -2.48665104e+00 -1.23604365e+01 | 5.85428827e+00 -2.48665104e+00 -1.23604365e+01 6 1.88364817e+01 -8.28511648e+00 2.28584935e+01 | 1.88364817e+01 -8.28511648e+00 2.28584935e+01 7 -8.90756278e+00 1.66106911e+01 1.65875998e+01 | -8.90756278e+00 1.66106911e+01 1.65875998e+01 8 -1.57832072e+01 -5.83892363e+00 -2.70856567e+01 | -1.57832072e+01 -5.83892363e+00 -2.70856567e+01 9 5.85428827e+00 -2.48665104e+00 -1.23604365e+01 | 5.85428827e+00 -2.48665104e+00 -1.23604365e+01 10 1.88364817e+01 -8.28511648e+00 2.28584935e+01 | 1.88364817e+01 -8.28511648e+00 2.28584935e+01 11 -8.90756278e+00 1.66106911e+01 1.65875998e+01 | -8.90756278e+00 1.66106911e+01 1.65875998e+01 12 -1.57832072e+01 -5.83892363e+00 -2.70856567e+01 | -1.57832072e+01 -5.83892363e+00 -2.70856567e+01 13 5.85428827e+00 -2.48665104e+00 -1.23604365e+01 | 5.85428827e+00 -2.48665104e+00 -1.23604365e+01 14 1.88364817e+01 -8.28511648e+00 2.28584935e+01 | 1.88364817e+01 -8.28511648e+00 2.28584935e+01 15 -8.90756278e+00 1.66106911e+01 1.65875998e+01 | -8.90756278e+00 1.66106911e+01 1.65875998e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -34.696712944847064 2^p V(r_1,...,r_N) = -34.69671294484717 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 1.59658989e+01 -2.45598113e+01 -2.06948041e+01 | 1.59658989e+01 -2.45598113e+01 -2.06948041e+01 1 -1.23370883e+01 1.76569268e+01 -4.02067055e+00 | -1.23370883e+01 1.76569268e+01 -4.02067055e+00 2 -2.36768439e+01 -2.23524003e+01 8.76164256e+00 | -2.36768439e+01 -2.23524003e+01 8.76164256e+00 3 2.00480333e+01 2.92552848e+01 1.59538321e+01 | 2.00480333e+01 2.92552848e+01 1.59538321e+01 4 1.59658989e+01 -2.45598113e+01 -2.06948041e+01 | 1.59658989e+01 -2.45598113e+01 -2.06948041e+01 5 -1.23370883e+01 1.76569268e+01 -4.02067055e+00 | -1.23370883e+01 1.76569268e+01 -4.02067055e+00 6 -2.36768439e+01 -2.23524003e+01 8.76164256e+00 | -2.36768439e+01 -2.23524003e+01 8.76164256e+00 7 2.00480333e+01 2.92552848e+01 1.59538321e+01 | 2.00480333e+01 2.92552848e+01 1.59538321e+01 8 1.59658989e+01 -2.45598113e+01 -2.06948041e+01 | 1.59658989e+01 -2.45598113e+01 -2.06948041e+01 9 -1.23370883e+01 1.76569268e+01 -4.02067055e+00 | -1.23370883e+01 1.76569268e+01 -4.02067055e+00 10 -2.36768439e+01 -2.23524003e+01 8.76164256e+00 | -2.36768439e+01 -2.23524003e+01 8.76164256e+00 11 2.00480333e+01 2.92552848e+01 1.59538321e+01 | 2.00480333e+01 2.92552848e+01 1.59538321e+01 12 1.59658989e+01 -2.45598113e+01 -2.06948041e+01 | 1.59658989e+01 -2.45598113e+01 -2.06948041e+01 13 -1.23370883e+01 1.76569268e+01 -4.02067055e+00 | -1.23370883e+01 1.76569268e+01 -4.02067055e+00 14 -2.36768439e+01 -2.23524003e+01 8.76164256e+00 | -2.36768439e+01 -2.23524003e+01 8.76164256e+00 15 2.00480333e+01 2.92552848e+01 1.59538321e+01 | 2.00480333e+01 2.92552848e+01 1.59538321e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -22.71164381837351 2^p V(r_1,...,r_N) = -22.711643818373563 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 9.20386003e+00 -1.54215472e+01 -1.52246438e+01 | 9.20386003e+00 -1.54215472e+01 -1.52246438e+01 1 -1.92332677e+01 2.46101524e+01 -1.86904156e+01 | -1.92332677e+01 2.46101524e+01 -1.86904156e+01 2 -1.68755615e+01 -2.02449205e+01 2.13755315e+01 | -1.68755615e+01 -2.02449205e+01 2.13755315e+01 3 2.69049691e+01 1.10563154e+01 1.25395279e+01 | 2.69049691e+01 1.10563154e+01 1.25395279e+01 4 9.20386003e+00 -1.54215472e+01 -1.52246438e+01 | 9.20386003e+00 -1.54215472e+01 -1.52246438e+01 5 -1.92332677e+01 2.46101524e+01 -1.86904156e+01 | -1.92332677e+01 2.46101524e+01 -1.86904156e+01 6 -1.68755615e+01 -2.02449205e+01 2.13755315e+01 | -1.68755615e+01 -2.02449205e+01 2.13755315e+01 7 2.69049691e+01 1.10563154e+01 1.25395279e+01 | 2.69049691e+01 1.10563154e+01 1.25395279e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -33.51379901972692 2^p V(r_1,...,r_N) = -33.51379901972681 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 -2.85124399e+01 3.23992526e+01 -5.43996074e+00 | -2.85124399e+01 3.23992526e+01 -5.43996074e+00 1 2.74380661e+01 -2.62622500e+01 -2.15082315e+01 | 2.74380661e+01 -2.62622500e+01 -2.15082315e+01 2 1.37853616e+01 5.16359893e+00 1.48740002e+01 | 1.37853616e+01 5.16359893e+00 1.48740002e+01 3 -1.27109879e+01 -1.13006015e+01 1.20741921e+01 | -1.27109879e+01 -1.13006015e+01 1.20741921e+01 4 -2.85124399e+01 3.23992526e+01 -5.43996074e+00 | -2.85124399e+01 3.23992526e+01 -5.43996074e+00 5 2.74380661e+01 -2.62622500e+01 -2.15082315e+01 | 2.74380661e+01 -2.62622500e+01 -2.15082315e+01 6 1.37853616e+01 5.16359893e+00 1.48740002e+01 | 1.37853616e+01 5.16359893e+00 1.48740002e+01 7 -1.27109879e+01 -1.13006015e+01 1.20741921e+01 | -1.27109879e+01 -1.13006015e+01 1.20741921e+01 8 -2.85124399e+01 3.23992526e+01 -5.43996074e+00 | -2.85124399e+01 3.23992526e+01 -5.43996074e+00 9 2.74380661e+01 -2.62622500e+01 -2.15082315e+01 | 2.74380661e+01 -2.62622500e+01 -2.15082315e+01 10 1.37853616e+01 5.16359893e+00 1.48740002e+01 | 1.37853616e+01 5.16359893e+00 1.48740002e+01 11 -1.27109879e+01 -1.13006015e+01 1.20741921e+01 | -1.27109879e+01 -1.13006015e+01 1.20741921e+01 12 -2.85124399e+01 3.23992526e+01 -5.43996074e+00 | -2.85124399e+01 3.23992526e+01 -5.43996074e+00 13 2.74380661e+01 -2.62622500e+01 -2.15082315e+01 | 2.74380661e+01 -2.62622500e+01 -2.15082315e+01 14 1.37853616e+01 5.16359893e+00 1.48740002e+01 | 1.37853616e+01 5.16359893e+00 1.48740002e+01 15 -1.27109879e+01 -1.13006015e+01 1.20741921e+01 | -1.27109879e+01 -1.13006015e+01 1.20741921e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -23.785425758123047 2^p V(r_1,...,r_N) = -23.78542575812305 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 -1.21059033e+01 -1.41553733e+01 -2.15170381e+01 | -1.21059033e+01 -1.41553733e+01 -2.15170381e+01 1 1.29506956e+01 -8.96229460e+00 -1.18342259e+01 | 1.29506956e+01 -8.96229460e+00 -1.18342259e+01 2 1.46699086e+01 4.80619712e+00 1.89260835e+01 | 1.46699086e+01 4.80619712e+00 1.89260835e+01 3 -1.55147009e+01 1.83114708e+01 1.44251805e+01 | -1.55147009e+01 1.83114708e+01 1.44251805e+01 4 -1.21059033e+01 -1.41553733e+01 -2.15170381e+01 | -1.21059033e+01 -1.41553733e+01 -2.15170381e+01 5 1.29506956e+01 -8.96229460e+00 -1.18342259e+01 | 1.29506956e+01 -8.96229460e+00 -1.18342259e+01 6 1.46699086e+01 4.80619712e+00 1.89260835e+01 | 1.46699086e+01 4.80619712e+00 1.89260835e+01 7 -1.55147009e+01 1.83114708e+01 1.44251805e+01 | -1.55147009e+01 1.83114708e+01 1.44251805e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -21.933460408161462 2^p V(r_1,...,r_N) = -21.933460408161498 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 -1.35964280e+01 -6.90614638e+00 1.41199222e+01 | -1.35964280e+01 -6.90614638e+00 1.41199222e+01 1 7.92644363e+00 2.80516730e+01 1.79451932e+01 | 7.92644363e+00 2.80516730e+01 1.79451932e+01 2 1.57663014e+00 -1.67864060e+01 -3.22561787e+01 | 1.57663014e+00 -1.67864060e+01 -3.22561787e+01 3 4.09335421e+00 -4.35912056e+00 1.91063201e-01 | 4.09335421e+00 -4.35912056e+00 1.91063201e-01 4 -1.35964280e+01 -6.90614638e+00 1.41199222e+01 | -1.35964280e+01 -6.90614638e+00 1.41199222e+01 5 7.92644363e+00 2.80516730e+01 1.79451932e+01 | 7.92644363e+00 2.80516730e+01 1.79451932e+01 6 1.57663014e+00 -1.67864060e+01 -3.22561787e+01 | 1.57663014e+00 -1.67864060e+01 -3.22561787e+01 7 4.09335421e+00 -4.35912056e+00 1.91063201e-01 | 4.09335421e+00 -4.35912056e+00 1.91063201e-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)) = 1503.6312884917406 2^p V(r_1,...,r_N) = 1503.6312884917438 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 5.36289148e+02 9.63050457e+01 5.64686973e+02 | 5.36289148e+02 9.63050457e+01 5.64686973e+02 1 -1.77194622e+01 7.14715477e+01 2.30948988e+01 | -1.77194622e+01 7.14715477e+01 2.30948988e+01 2 -7.62037831e+02 1.33875253e+02 -4.46586632e+02 | -7.62037831e+02 1.33875253e+02 -4.46586632e+02 3 2.43468146e+02 -3.01651847e+02 -1.41195239e+02 | 2.43468146e+02 -3.01651847e+02 -1.41195239e+02 4 5.36289148e+02 9.63050457e+01 5.64686973e+02 | 5.36289148e+02 9.63050457e+01 5.64686973e+02 5 -1.77194622e+01 7.14715477e+01 2.30948988e+01 | -1.77194622e+01 7.14715477e+01 2.30948988e+01 6 -7.62037831e+02 1.33875253e+02 -4.46586632e+02 | -7.62037831e+02 1.33875253e+02 -4.46586632e+02 7 2.43468146e+02 -3.01651847e+02 -1.41195239e+02 | 2.43468146e+02 -3.01651847e+02 -1.41195239e+02 8 5.36289148e+02 9.63050457e+01 5.64686973e+02 | 5.36289148e+02 9.63050457e+01 5.64686973e+02 9 -1.77194622e+01 7.14715477e+01 2.30948988e+01 | -1.77194622e+01 7.14715477e+01 2.30948988e+01 10 -7.62037831e+02 1.33875253e+02 -4.46586632e+02 | -7.62037831e+02 1.33875253e+02 -4.46586632e+02 11 2.43468146e+02 -3.01651847e+02 -1.41195239e+02 | 2.43468146e+02 -3.01651847e+02 -1.41195239e+02 12 5.36289148e+02 9.63050457e+01 5.64686973e+02 | 5.36289148e+02 9.63050457e+01 5.64686973e+02 13 -1.77194622e+01 7.14715477e+01 2.30948988e+01 | -1.77194622e+01 7.14715477e+01 2.30948988e+01 14 -7.62037831e+02 1.33875253e+02 -4.46586632e+02 | -7.62037831e+02 1.33875253e+02 -4.46586632e+02 15 2.43468146e+02 -3.01651847e+02 -1.41195239e+02 | 2.43468146e+02 -3.01651847e+02 -1.41195239e+02 16 5.36289148e+02 9.63050457e+01 5.64686973e+02 | 5.36289148e+02 9.63050457e+01 5.64686973e+02 17 -1.77194622e+01 7.14715477e+01 2.30948988e+01 | -1.77194622e+01 7.14715477e+01 2.30948988e+01 18 -7.62037831e+02 1.33875253e+02 -4.46586632e+02 | -7.62037831e+02 1.33875253e+02 -4.46586632e+02 19 2.43468146e+02 -3.01651847e+02 -1.41195239e+02 | 2.43468146e+02 -3.01651847e+02 -1.41195239e+02 20 5.36289148e+02 9.63050457e+01 5.64686973e+02 | 5.36289148e+02 9.63050457e+01 5.64686973e+02 21 -1.77194622e+01 7.14715477e+01 2.30948988e+01 | -1.77194622e+01 7.14715477e+01 2.30948988e+01 22 -7.62037831e+02 1.33875253e+02 -4.46586632e+02 | -7.62037831e+02 1.33875253e+02 -4.46586632e+02 23 2.43468146e+02 -3.01651847e+02 -1.41195239e+02 | 2.43468146e+02 -3.01651847e+02 -1.41195239e+02 24 5.36289148e+02 9.63050457e+01 5.64686973e+02 | 5.36289148e+02 9.63050457e+01 5.64686973e+02 25 -1.77194622e+01 7.14715477e+01 2.30948988e+01 | -1.77194622e+01 7.14715477e+01 2.30948988e+01 26 -7.62037831e+02 1.33875253e+02 -4.46586632e+02 | -7.62037831e+02 1.33875253e+02 -4.46586632e+02 27 2.43468146e+02 -3.01651847e+02 -1.41195239e+02 | 2.43468146e+02 -3.01651847e+02 -1.41195239e+02 28 5.36289148e+02 9.63050457e+01 5.64686973e+02 | 5.36289148e+02 9.63050457e+01 5.64686973e+02 29 -1.77194622e+01 7.14715477e+01 2.30948988e+01 | -1.77194622e+01 7.14715477e+01 2.30948988e+01 30 -7.62037831e+02 1.33875253e+02 -4.46586632e+02 | -7.62037831e+02 1.33875253e+02 -4.46586632e+02 31 2.43468146e+02 -3.01651847e+02 -1.41195239e+02 | 2.43468146e+02 -3.01651847e+02 -1.41195239e+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)) = 5524.1502945184775 2^p V(r_1,...,r_N) = 5524.1502945184875 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 -4.53293060e+03 -3.72307198e+03 -1.44814979e+03 | -4.53293060e+03 -3.72307198e+03 -1.44814979e+03 1 5.27008809e+03 3.34611113e+03 5.46914015e+02 | 5.27008809e+03 3.34611113e+03 5.46914015e+02 2 -2.19033679e+03 2.17800321e+03 9.47577424e+02 | -2.19033679e+03 2.17800321e+03 9.47577424e+02 3 1.45317931e+03 -1.80104236e+03 -4.63416532e+01 | 1.45317931e+03 -1.80104236e+03 -4.63416532e+01 4 -4.53293060e+03 -3.72307198e+03 -1.44814979e+03 | -4.53293060e+03 -3.72307198e+03 -1.44814979e+03 5 5.27008809e+03 3.34611113e+03 5.46914015e+02 | 5.27008809e+03 3.34611113e+03 5.46914015e+02 6 -2.19033679e+03 2.17800321e+03 9.47577424e+02 | -2.19033679e+03 2.17800321e+03 9.47577424e+02 7 1.45317931e+03 -1.80104236e+03 -4.63416532e+01 | 1.45317931e+03 -1.80104236e+03 -4.63416532e+01 8 -4.53293060e+03 -3.72307198e+03 -1.44814979e+03 | -4.53293060e+03 -3.72307198e+03 -1.44814979e+03 9 5.27008809e+03 3.34611113e+03 5.46914015e+02 | 5.27008809e+03 3.34611113e+03 5.46914015e+02 10 -2.19033679e+03 2.17800321e+03 9.47577424e+02 | -2.19033679e+03 2.17800321e+03 9.47577424e+02 11 1.45317931e+03 -1.80104236e+03 -4.63416532e+01 | 1.45317931e+03 -1.80104236e+03 -4.63416532e+01 12 -4.53293060e+03 -3.72307198e+03 -1.44814979e+03 | -4.53293060e+03 -3.72307198e+03 -1.44814979e+03 13 5.27008809e+03 3.34611113e+03 5.46914015e+02 | 5.27008809e+03 3.34611113e+03 5.46914015e+02 14 -2.19033679e+03 2.17800321e+03 9.47577424e+02 | -2.19033679e+03 2.17800321e+03 9.47577424e+02 15 1.45317931e+03 -1.80104236e+03 -4.63416532e+01 | 1.45317931e+03 -1.80104236e+03 -4.63416532e+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)) = 700.3298434138687 2^p V(r_1,...,r_N) = 700.3298434138692 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 -3.17897652e+02 -3.01962606e+02 3.81409312e+02 | -3.17897652e+02 -3.01962606e+02 3.81409312e+02 1 1.20094516e+02 2.60523357e+02 -1.43081618e+02 | 1.20094516e+02 2.60523357e+02 -1.43081618e+02 2 3.88142079e+02 -3.02428091e+02 -1.46102794e+02 | 3.88142079e+02 -3.02428091e+02 -1.46102794e+02 3 -1.90338942e+02 3.43867340e+02 -9.22248992e+01 | -1.90338942e+02 3.43867340e+02 -9.22248992e+01 4 -3.17897652e+02 -3.01962606e+02 3.81409312e+02 | -3.17897652e+02 -3.01962606e+02 3.81409312e+02 5 1.20094516e+02 2.60523357e+02 -1.43081618e+02 | 1.20094516e+02 2.60523357e+02 -1.43081618e+02 6 3.88142079e+02 -3.02428091e+02 -1.46102794e+02 | 3.88142079e+02 -3.02428091e+02 -1.46102794e+02 7 -1.90338942e+02 3.43867340e+02 -9.22248992e+01 | -1.90338942e+02 3.43867340e+02 -9.22248992e+01 8 -3.17897652e+02 -3.01962606e+02 3.81409312e+02 | -3.17897652e+02 -3.01962606e+02 3.81409312e+02 9 1.20094516e+02 2.60523357e+02 -1.43081618e+02 | 1.20094516e+02 2.60523357e+02 -1.43081618e+02 10 3.88142079e+02 -3.02428091e+02 -1.46102794e+02 | 3.88142079e+02 -3.02428091e+02 -1.46102794e+02 11 -1.90338942e+02 3.43867340e+02 -9.22248992e+01 | -1.90338942e+02 3.43867340e+02 -9.22248992e+01 12 -3.17897652e+02 -3.01962606e+02 3.81409312e+02 | -3.17897652e+02 -3.01962606e+02 3.81409312e+02 13 1.20094516e+02 2.60523357e+02 -1.43081618e+02 | 1.20094516e+02 2.60523357e+02 -1.43081618e+02 14 3.88142079e+02 -3.02428091e+02 -1.46102794e+02 | 3.88142079e+02 -3.02428091e+02 -1.46102794e+02 15 -1.90338942e+02 3.43867340e+02 -9.22248992e+01 | -1.90338942e+02 3.43867340e+02 -9.22248992e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 306.9614590475863 2^p V(r_1,...,r_N) = 306.9614590475863 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 -4.32258341e+02 -3.61365533e+02 -1.60851279e+02 | -4.32258341e+02 -3.61365533e+02 -1.60851279e+02 1 5.00082823e+02 2.87366217e+02 -3.45399144e+02 | 5.00082823e+02 2.87366217e+02 -3.45399144e+02 2 2.06923467e+02 -1.60658466e+02 2.65789909e+02 | 2.06923467e+02 -1.60658466e+02 2.65789909e+02 3 -2.74747949e+02 2.34657781e+02 2.40460513e+02 | -2.74747949e+02 2.34657781e+02 2.40460513e+02 4 -4.32258341e+02 -3.61365533e+02 -1.60851279e+02 | -4.32258341e+02 -3.61365533e+02 -1.60851279e+02 5 5.00082823e+02 2.87366217e+02 -3.45399144e+02 | 5.00082823e+02 2.87366217e+02 -3.45399144e+02 6 2.06923467e+02 -1.60658466e+02 2.65789909e+02 | 2.06923467e+02 -1.60658466e+02 2.65789909e+02 7 -2.74747949e+02 2.34657781e+02 2.40460513e+02 | -2.74747949e+02 2.34657781e+02 2.40460513e+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)) = 1220.7635450995824 2^p V(r_1,...,r_N) = 1220.7635450995822 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 -3.21443215e+02 -5.45099701e+02 -6.22286604e+02 | -3.21443215e+02 -5.45099701e+02 -6.22286604e+02 1 4.77200201e+02 1.60985236e+02 -4.62397393e+02 | 4.77200201e+02 1.60985236e+02 -4.62397393e+02 2 6.16537186e+02 -4.37938717e+02 2.96292169e+02 | 6.16537186e+02 -4.37938717e+02 2.96292169e+02 3 -7.72294171e+02 8.22053182e+02 7.88391827e+02 | -7.72294171e+02 8.22053182e+02 7.88391827e+02 4 -3.21443215e+02 -5.45099701e+02 -6.22286604e+02 | -3.21443215e+02 -5.45099701e+02 -6.22286604e+02 5 4.77200201e+02 1.60985236e+02 -4.62397393e+02 | 4.77200201e+02 1.60985236e+02 -4.62397393e+02 6 6.16537186e+02 -4.37938717e+02 2.96292169e+02 | 6.16537186e+02 -4.37938717e+02 2.96292169e+02 7 -7.72294171e+02 8.22053182e+02 7.88391827e+02 | -7.72294171e+02 8.22053182e+02 7.88391827e+02 8 -3.21443215e+02 -5.45099701e+02 -6.22286604e+02 | -3.21443215e+02 -5.45099701e+02 -6.22286604e+02 9 4.77200201e+02 1.60985236e+02 -4.62397393e+02 | 4.77200201e+02 1.60985236e+02 -4.62397393e+02 10 6.16537186e+02 -4.37938717e+02 2.96292169e+02 | 6.16537186e+02 -4.37938717e+02 2.96292169e+02 11 -7.72294171e+02 8.22053182e+02 7.88391827e+02 | -7.72294171e+02 8.22053182e+02 7.88391827e+02 12 -3.21443215e+02 -5.45099701e+02 -6.22286604e+02 | -3.21443215e+02 -5.45099701e+02 -6.22286604e+02 13 4.77200201e+02 1.60985236e+02 -4.62397393e+02 | 4.77200201e+02 1.60985236e+02 -4.62397393e+02 14 6.16537186e+02 -4.37938717e+02 2.96292169e+02 | 6.16537186e+02 -4.37938717e+02 2.96292169e+02 15 -7.72294171e+02 8.22053182e+02 7.88391827e+02 | -7.72294171e+02 8.22053182e+02 7.88391827e+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)) = 274.1303197428326 2^p V(r_1,...,r_N) = 274.13031974283274 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 -2.37844276e+02 -2.20395751e+02 -5.10591954e+02 | -2.37844276e+02 -2.20395751e+02 -5.10591954e+02 1 9.60704492e+01 -1.33152848e+02 -2.01550072e+02 | 9.60704492e+01 -1.33152848e+02 -2.01550072e+02 2 2.12517264e+02 1.13792556e+02 3.69370250e+02 | 2.12517264e+02 1.13792556e+02 3.69370250e+02 3 -7.07434369e+01 2.39756043e+02 3.42771775e+02 | -7.07434369e+01 2.39756043e+02 3.42771775e+02 4 -2.37844276e+02 -2.20395751e+02 -5.10591954e+02 | -2.37844276e+02 -2.20395751e+02 -5.10591954e+02 5 9.60704492e+01 -1.33152848e+02 -2.01550072e+02 | 9.60704492e+01 -1.33152848e+02 -2.01550072e+02 6 2.12517264e+02 1.13792556e+02 3.69370250e+02 | 2.12517264e+02 1.13792556e+02 3.69370250e+02 7 -7.07434369e+01 2.39756043e+02 3.42771775e+02 | -7.07434369e+01 2.39756043e+02 3.42771775e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 400.8725677404745 2^p V(r_1,...,r_N) = 400.8725677404737 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 -1.72360139e+02 -5.93832536e+02 6.69427652e+02 | -1.72360139e+02 -5.93832536e+02 6.69427652e+02 1 3.01440751e+02 1.42502491e+02 2.45956009e+02 | 3.01440751e+02 1.42502491e+02 2.45956009e+02 2 1.61317663e+02 -1.26394994e+02 -2.30693766e+01 | 1.61317663e+02 -1.26394994e+02 -2.30693766e+01 3 -2.90398275e+02 5.77725039e+02 -8.92314284e+02 | -2.90398275e+02 5.77725039e+02 -8.92314284e+02 4 -1.72360139e+02 -5.93832536e+02 6.69427652e+02 | -1.72360139e+02 -5.93832536e+02 6.69427652e+02 5 3.01440751e+02 1.42502491e+02 2.45956009e+02 | 3.01440751e+02 1.42502491e+02 2.45956009e+02 6 1.61317663e+02 -1.26394994e+02 -2.30693766e+01 | 1.61317663e+02 -1.26394994e+02 -2.30693766e+01 7 -2.90398275e+02 5.77725039e+02 -8.92314284e+02 | -2.90398275e+02 5.77725039e+02 -8.92314284e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = N U, PBC = TTT (Configuration in file "config-NU-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)) = 192.1918103981895 2^p V(r_1,...,r_N) = 192.1918103981895 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 -3.77345793e+01 -3.77923496e+01 -3.89274165e+01 | -3.77345793e+01 -3.77923496e+01 -3.89274165e+01 1 2.69034101e+01 3.86469031e+01 -3.10459319e+01 | 2.69034101e+01 3.86469031e+01 -3.10459319e+01 2 1.01219802e+02 -8.92550535e+01 4.49098251e+01 | 1.01219802e+02 -8.92550535e+01 4.49098251e+01 3 -9.03886326e+01 8.84005000e+01 2.50635233e+01 | -9.03886326e+01 8.84005000e+01 2.50635233e+01 4 -3.77345793e+01 -3.77923496e+01 -3.89274165e+01 | -3.77345793e+01 -3.77923496e+01 -3.89274165e+01 5 2.69034101e+01 3.86469031e+01 -3.10459319e+01 | 2.69034101e+01 3.86469031e+01 -3.10459319e+01 6 1.01219802e+02 -8.92550535e+01 4.49098251e+01 | 1.01219802e+02 -8.92550535e+01 4.49098251e+01 7 -9.03886326e+01 8.84005000e+01 2.50635233e+01 | -9.03886326e+01 8.84005000e+01 2.50635233e+01 8 -3.77345793e+01 -3.77923496e+01 -3.89274165e+01 | -3.77345793e+01 -3.77923496e+01 -3.89274165e+01 9 2.69034101e+01 3.86469031e+01 -3.10459319e+01 | 2.69034101e+01 3.86469031e+01 -3.10459319e+01 10 1.01219802e+02 -8.92550535e+01 4.49098251e+01 | 1.01219802e+02 -8.92550535e+01 4.49098251e+01 11 -9.03886326e+01 8.84005000e+01 2.50635233e+01 | -9.03886326e+01 8.84005000e+01 2.50635233e+01 12 -3.77345793e+01 -3.77923496e+01 -3.89274165e+01 | -3.77345793e+01 -3.77923496e+01 -3.89274165e+01 13 2.69034101e+01 3.86469031e+01 -3.10459319e+01 | 2.69034101e+01 3.86469031e+01 -3.10459319e+01 14 1.01219802e+02 -8.92550535e+01 4.49098251e+01 | 1.01219802e+02 -8.92550535e+01 4.49098251e+01 15 -9.03886326e+01 8.84005000e+01 2.50635233e+01 | -9.03886326e+01 8.84005000e+01 2.50635233e+01 16 -3.77345793e+01 -3.77923496e+01 -3.89274165e+01 | -3.77345793e+01 -3.77923496e+01 -3.89274165e+01 17 2.69034101e+01 3.86469031e+01 -3.10459319e+01 | 2.69034101e+01 3.86469031e+01 -3.10459319e+01 18 1.01219802e+02 -8.92550535e+01 4.49098251e+01 | 1.01219802e+02 -8.92550535e+01 4.49098251e+01 19 -9.03886326e+01 8.84005000e+01 2.50635233e+01 | -9.03886326e+01 8.84005000e+01 2.50635233e+01 20 -3.77345793e+01 -3.77923496e+01 -3.89274165e+01 | -3.77345793e+01 -3.77923496e+01 -3.89274165e+01 21 2.69034101e+01 3.86469031e+01 -3.10459319e+01 | 2.69034101e+01 3.86469031e+01 -3.10459319e+01 22 1.01219802e+02 -8.92550535e+01 4.49098251e+01 | 1.01219802e+02 -8.92550535e+01 4.49098251e+01 23 -9.03886326e+01 8.84005000e+01 2.50635233e+01 | -9.03886326e+01 8.84005000e+01 2.50635233e+01 24 -3.77345793e+01 -3.77923496e+01 -3.89274165e+01 | -3.77345793e+01 -3.77923496e+01 -3.89274165e+01 25 2.69034101e+01 3.86469031e+01 -3.10459319e+01 | 2.69034101e+01 3.86469031e+01 -3.10459319e+01 26 1.01219802e+02 -8.92550535e+01 4.49098251e+01 | 1.01219802e+02 -8.92550535e+01 4.49098251e+01 27 -9.03886326e+01 8.84005000e+01 2.50635233e+01 | -9.03886326e+01 8.84005000e+01 2.50635233e+01 28 -3.77345793e+01 -3.77923496e+01 -3.89274165e+01 | -3.77345793e+01 -3.77923496e+01 -3.89274165e+01 29 2.69034101e+01 3.86469031e+01 -3.10459319e+01 | 2.69034101e+01 3.86469031e+01 -3.10459319e+01 30 1.01219802e+02 -8.92550535e+01 4.49098251e+01 | 1.01219802e+02 -8.92550535e+01 4.49098251e+01 31 -9.03886326e+01 8.84005000e+01 2.50635233e+01 | -9.03886326e+01 8.84005000e+01 2.50635233e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = N U, PBC = TTF (Configuration in file "config-NU-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)) = 82.28473239864655 2^p V(r_1,...,r_N) = 82.28473239864657 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 -2.75317070e+01 -2.73525191e+01 -4.09150649e+01 | -2.75317070e+01 -2.73525191e+01 -4.09150649e+01 1 2.99603550e+01 1.22043586e+02 -1.41105581e+02 | 2.99603550e+01 1.22043586e+02 -1.41105581e+02 2 6.53049855e+00 -1.13285758e+02 1.54328600e+02 | 6.53049855e+00 -1.13285758e+02 1.54328600e+02 3 -8.95914655e+00 1.85946909e+01 2.76920462e+01 | -8.95914655e+00 1.85946909e+01 2.76920462e+01 4 -2.75317070e+01 -2.73525191e+01 -4.09150649e+01 | -2.75317070e+01 -2.73525191e+01 -4.09150649e+01 5 2.99603550e+01 1.22043586e+02 -1.41105581e+02 | 2.99603550e+01 1.22043586e+02 -1.41105581e+02 6 6.53049855e+00 -1.13285758e+02 1.54328600e+02 | 6.53049855e+00 -1.13285758e+02 1.54328600e+02 7 -8.95914655e+00 1.85946909e+01 2.76920462e+01 | -8.95914655e+00 1.85946909e+01 2.76920462e+01 8 -2.75317070e+01 -2.73525191e+01 -4.09150649e+01 | -2.75317070e+01 -2.73525191e+01 -4.09150649e+01 9 2.99603550e+01 1.22043586e+02 -1.41105581e+02 | 2.99603550e+01 1.22043586e+02 -1.41105581e+02 10 6.53049855e+00 -1.13285758e+02 1.54328600e+02 | 6.53049855e+00 -1.13285758e+02 1.54328600e+02 11 -8.95914655e+00 1.85946909e+01 2.76920462e+01 | -8.95914655e+00 1.85946909e+01 2.76920462e+01 12 -2.75317070e+01 -2.73525191e+01 -4.09150649e+01 | -2.75317070e+01 -2.73525191e+01 -4.09150649e+01 13 2.99603550e+01 1.22043586e+02 -1.41105581e+02 | 2.99603550e+01 1.22043586e+02 -1.41105581e+02 14 6.53049855e+00 -1.13285758e+02 1.54328600e+02 | 6.53049855e+00 -1.13285758e+02 1.54328600e+02 15 -8.95914655e+00 1.85946909e+01 2.76920462e+01 | -8.95914655e+00 1.85946909e+01 2.76920462e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = N U, PBC = TFT (Configuration in file "config-NU-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)) = 8.572896236621805 2^p V(r_1,...,r_N) = 8.572896236621904 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 2.30997270e+00 -1.36835082e+01 -6.30395265e+00 | 2.30997270e+00 -1.36835082e+01 -6.30395265e+00 1 1.61250410e+01 1.04515946e+02 7.91701771e+01 | 1.61250410e+01 1.04515946e+02 7.91701771e+01 2 7.15350269e+00 -1.15916278e+02 -6.66591802e+01 | 7.15350269e+00 -1.15916278e+02 -6.66591802e+01 3 -2.55885164e+01 2.50838399e+01 -6.20704418e+00 | -2.55885164e+01 2.50838399e+01 -6.20704418e+00 4 2.30997270e+00 -1.36835082e+01 -6.30395265e+00 | 2.30997270e+00 -1.36835082e+01 -6.30395265e+00 5 1.61250410e+01 1.04515946e+02 7.91701771e+01 | 1.61250410e+01 1.04515946e+02 7.91701771e+01 6 7.15350269e+00 -1.15916278e+02 -6.66591802e+01 | 7.15350269e+00 -1.15916278e+02 -6.66591802e+01 7 -2.55885164e+01 2.50838399e+01 -6.20704418e+00 | -2.55885164e+01 2.50838399e+01 -6.20704418e+00 8 2.30997270e+00 -1.36835082e+01 -6.30395265e+00 | 2.30997270e+00 -1.36835082e+01 -6.30395265e+00 9 1.61250410e+01 1.04515946e+02 7.91701771e+01 | 1.61250410e+01 1.04515946e+02 7.91701771e+01 10 7.15350269e+00 -1.15916278e+02 -6.66591802e+01 | 7.15350269e+00 -1.15916278e+02 -6.66591802e+01 11 -2.55885164e+01 2.50838399e+01 -6.20704418e+00 | -2.55885164e+01 2.50838399e+01 -6.20704418e+00 12 2.30997270e+00 -1.36835082e+01 -6.30395265e+00 | 2.30997270e+00 -1.36835082e+01 -6.30395265e+00 13 1.61250410e+01 1.04515946e+02 7.91701771e+01 | 1.61250410e+01 1.04515946e+02 7.91701771e+01 14 7.15350269e+00 -1.15916278e+02 -6.66591802e+01 | 7.15350269e+00 -1.15916278e+02 -6.66591802e+01 15 -2.55885164e+01 2.50838399e+01 -6.20704418e+00 | -2.55885164e+01 2.50838399e+01 -6.20704418e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = N U, PBC = TFF (Configuration in file "config-NU-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)) = -47.72507612421533 2^p V(r_1,...,r_N) = -47.72507612421534 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 9.95207493e-01 -4.74219606e+00 -4.50633615e+00 | 9.95207493e-01 -4.74219606e+00 -4.50633615e+00 1 -5.19810734e+00 4.16148600e+00 -8.61969477e+00 | -5.19810734e+00 4.16148600e+00 -8.61969477e+00 2 -1.06244417e+00 -4.59487047e+00 3.96949938e+00 | -1.06244417e+00 -4.59487047e+00 3.96949938e+00 3 5.26534402e+00 5.17558054e+00 9.15653154e+00 | 5.26534402e+00 5.17558054e+00 9.15653154e+00 4 9.95207493e-01 -4.74219606e+00 -4.50633615e+00 | 9.95207493e-01 -4.74219606e+00 -4.50633615e+00 5 -5.19810734e+00 4.16148600e+00 -8.61969477e+00 | -5.19810734e+00 4.16148600e+00 -8.61969477e+00 6 -1.06244417e+00 -4.59487047e+00 3.96949938e+00 | -1.06244417e+00 -4.59487047e+00 3.96949938e+00 7 5.26534402e+00 5.17558054e+00 9.15653154e+00 | 5.26534402e+00 5.17558054e+00 9.15653154e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = N U, PBC = FTT (Configuration in file "config-NU-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)) = 674.7706415373218 2^p V(r_1,...,r_N) = 674.7706415373224 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 -1.47801163e+01 -3.71290431e+00 -8.19057333e+00 | -1.47801163e+01 -3.71290431e+00 -8.19057333e+00 1 -1.64686207e+02 -9.85327802e+02 9.16658415e+02 | -1.64686207e+02 -9.85327802e+02 9.16658415e+02 2 2.16928848e+02 9.87077777e+02 -8.96569065e+02 | 2.16928848e+02 9.87077777e+02 -8.96569065e+02 3 -3.74625241e+01 1.96292963e+00 -1.18987763e+01 | -3.74625241e+01 1.96292963e+00 -1.18987763e+01 4 -1.47801163e+01 -3.71290431e+00 -8.19057333e+00 | -1.47801163e+01 -3.71290431e+00 -8.19057333e+00 5 -1.64686207e+02 -9.85327802e+02 9.16658415e+02 | -1.64686207e+02 -9.85327802e+02 9.16658415e+02 6 2.16928848e+02 9.87077777e+02 -8.96569065e+02 | 2.16928848e+02 9.87077777e+02 -8.96569065e+02 7 -3.74625241e+01 1.96292963e+00 -1.18987763e+01 | -3.74625241e+01 1.96292963e+00 -1.18987763e+01 8 -1.47801163e+01 -3.71290431e+00 -8.19057333e+00 | -1.47801163e+01 -3.71290431e+00 -8.19057333e+00 9 -1.64686207e+02 -9.85327802e+02 9.16658415e+02 | -1.64686207e+02 -9.85327802e+02 9.16658415e+02 10 2.16928848e+02 9.87077777e+02 -8.96569065e+02 | 2.16928848e+02 9.87077777e+02 -8.96569065e+02 11 -3.74625241e+01 1.96292963e+00 -1.18987763e+01 | -3.74625241e+01 1.96292963e+00 -1.18987763e+01 12 -1.47801163e+01 -3.71290431e+00 -8.19057333e+00 | -1.47801163e+01 -3.71290431e+00 -8.19057333e+00 13 -1.64686207e+02 -9.85327802e+02 9.16658415e+02 | -1.64686207e+02 -9.85327802e+02 9.16658415e+02 14 2.16928848e+02 9.87077777e+02 -8.96569065e+02 | 2.16928848e+02 9.87077777e+02 -8.96569065e+02 15 -3.74625241e+01 1.96292963e+00 -1.18987763e+01 | -3.74625241e+01 1.96292963e+00 -1.18987763e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = N U, PBC = FTF (Configuration in file "config-NU-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)) = -12.37159120115869 2^p V(r_1,...,r_N) = -12.371591201158719 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 -2.26218758e+01 -5.48539579e+01 -7.96304565e+01 | -2.26218758e+01 -5.48539579e+01 -7.96304565e+01 1 2.97762090e+01 1.68266758e+01 -1.31553124e+01 | 2.97762090e+01 1.68266758e+01 -1.31553124e+01 2 1.70528044e+01 -9.30727770e+00 1.26946661e+01 | 1.70528044e+01 -9.30727770e+00 1.26946661e+01 3 -2.42071376e+01 4.73345599e+01 8.00911029e+01 | -2.42071376e+01 4.73345599e+01 8.00911029e+01 4 -2.26218758e+01 -5.48539579e+01 -7.96304565e+01 | -2.26218758e+01 -5.48539579e+01 -7.96304565e+01 5 2.97762090e+01 1.68266758e+01 -1.31553124e+01 | 2.97762090e+01 1.68266758e+01 -1.31553124e+01 6 1.70528044e+01 -9.30727770e+00 1.26946661e+01 | 1.70528044e+01 -9.30727770e+00 1.26946661e+01 7 -2.42071376e+01 4.73345599e+01 8.00911029e+01 | -2.42071376e+01 4.73345599e+01 8.00911029e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = N U, PBC = FFT (Configuration in file "config-NU-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)) = -25.880031584296564 2^p V(r_1,...,r_N) = -25.88003158429659 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 -5.27374753e+00 -5.22841382e+01 1.02229769e+01 | -5.27374753e+00 -5.22841382e+01 1.02229769e+01 1 7.53903384e+00 1.53499907e+01 -6.42431997e+00 | 7.53903384e+00 1.53499907e+01 -6.42431997e+00 2 1.15050195e+01 -1.39213823e+01 9.36097154e+00 | 1.15050195e+01 -1.39213823e+01 9.36097154e+00 3 -1.37703059e+01 5.08555297e+01 -1.31596285e+01 | -1.37703059e+01 5.08555297e+01 -1.31596285e+01 4 -5.27374753e+00 -5.22841382e+01 1.02229769e+01 | -5.27374753e+00 -5.22841382e+01 1.02229769e+01 5 7.53903384e+00 1.53499907e+01 -6.42431997e+00 | 7.53903384e+00 1.53499907e+01 -6.42431997e+00 6 1.15050195e+01 -1.39213823e+01 9.36097154e+00 | 1.15050195e+01 -1.39213823e+01 9.36097154e+00 7 -1.37703059e+01 5.08555297e+01 -1.31596285e+01 | -1.37703059e+01 5.08555297e+01 -1.31596285e+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. === Verification check vc-periodicity-support end (2022-11-29 18:21:20) ===