!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 Supported species : Cu Ta random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-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)) = 83.90394300155583 2^p V(r_1,...,r_N) = 83.90394300155586 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 1.66507351e+01 -1.92029441e+01 -4.19462033e+00 | 1.66507351e+01 -1.92029441e+01 -4.19462033e+00 1 -2.21831836e+01 -4.35709499e+00 1.84808416e+01 | -2.21831836e+01 -4.35709499e+00 1.84808416e+01 2 -1.57034836e+01 2.39935583e+01 -1.39673770e+01 | -1.57034836e+01 2.39935583e+01 -1.39673770e+01 3 2.12359321e+01 -4.33519270e-01 -3.18844185e-01 | 2.12359321e+01 -4.33519270e-01 -3.18844185e-01 4 1.66507351e+01 -1.92029441e+01 -4.19462033e+00 | 1.66507351e+01 -1.92029441e+01 -4.19462033e+00 5 -2.21831836e+01 -4.35709499e+00 1.84808416e+01 | -2.21831836e+01 -4.35709499e+00 1.84808416e+01 6 -1.57034836e+01 2.39935583e+01 -1.39673770e+01 | -1.57034836e+01 2.39935583e+01 -1.39673770e+01 7 2.12359321e+01 -4.33519270e-01 -3.18844185e-01 | 2.12359321e+01 -4.33519270e-01 -3.18844185e-01 8 1.66507351e+01 -1.92029441e+01 -4.19462033e+00 | 1.66507351e+01 -1.92029441e+01 -4.19462033e+00 9 -2.21831836e+01 -4.35709499e+00 1.84808416e+01 | -2.21831836e+01 -4.35709499e+00 1.84808416e+01 10 -1.57034836e+01 2.39935583e+01 -1.39673770e+01 | -1.57034836e+01 2.39935583e+01 -1.39673770e+01 11 2.12359321e+01 -4.33519270e-01 -3.18844185e-01 | 2.12359321e+01 -4.33519270e-01 -3.18844185e-01 12 1.66507351e+01 -1.92029441e+01 -4.19462033e+00 | 1.66507351e+01 -1.92029441e+01 -4.19462033e+00 13 -2.21831836e+01 -4.35709499e+00 1.84808416e+01 | -2.21831836e+01 -4.35709499e+00 1.84808416e+01 14 -1.57034836e+01 2.39935583e+01 -1.39673770e+01 | -1.57034836e+01 2.39935583e+01 -1.39673770e+01 15 2.12359321e+01 -4.33519270e-01 -3.18844185e-01 | 2.12359321e+01 -4.33519270e-01 -3.18844185e-01 16 1.66507351e+01 -1.92029441e+01 -4.19462033e+00 | 1.66507351e+01 -1.92029441e+01 -4.19462033e+00 17 -2.21831836e+01 -4.35709499e+00 1.84808416e+01 | -2.21831836e+01 -4.35709499e+00 1.84808416e+01 18 -1.57034836e+01 2.39935583e+01 -1.39673770e+01 | -1.57034836e+01 2.39935583e+01 -1.39673770e+01 19 2.12359321e+01 -4.33519270e-01 -3.18844185e-01 | 2.12359321e+01 -4.33519270e-01 -3.18844185e-01 20 1.66507351e+01 -1.92029441e+01 -4.19462033e+00 | 1.66507351e+01 -1.92029441e+01 -4.19462033e+00 21 -2.21831836e+01 -4.35709499e+00 1.84808416e+01 | -2.21831836e+01 -4.35709499e+00 1.84808416e+01 22 -1.57034836e+01 2.39935583e+01 -1.39673770e+01 | -1.57034836e+01 2.39935583e+01 -1.39673770e+01 23 2.12359321e+01 -4.33519270e-01 -3.18844185e-01 | 2.12359321e+01 -4.33519270e-01 -3.18844185e-01 24 1.66507351e+01 -1.92029441e+01 -4.19462033e+00 | 1.66507351e+01 -1.92029441e+01 -4.19462033e+00 25 -2.21831836e+01 -4.35709499e+00 1.84808416e+01 | -2.21831836e+01 -4.35709499e+00 1.84808416e+01 26 -1.57034836e+01 2.39935583e+01 -1.39673770e+01 | -1.57034836e+01 2.39935583e+01 -1.39673770e+01 27 2.12359321e+01 -4.33519270e-01 -3.18844185e-01 | 2.12359321e+01 -4.33519270e-01 -3.18844185e-01 28 1.66507351e+01 -1.92029441e+01 -4.19462033e+00 | 1.66507351e+01 -1.92029441e+01 -4.19462033e+00 29 -2.21831836e+01 -4.35709499e+00 1.84808416e+01 | -2.21831836e+01 -4.35709499e+00 1.84808416e+01 30 -1.57034836e+01 2.39935583e+01 -1.39673770e+01 | -1.57034836e+01 2.39935583e+01 -1.39673770e+01 31 2.12359321e+01 -4.33519270e-01 -3.18844185e-01 | 2.12359321e+01 -4.33519270e-01 -3.18844185e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-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)) = 29.288232441824324 2^p V(r_1,...,r_N) = 29.288232441824324 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 3.30891911e+01 -6.47458270e+00 -3.24643082e+01 | 3.30891911e+01 -6.47458270e+00 -3.24643082e+01 1 -9.66170822e+00 7.39710406e+00 -1.53956441e+01 | -9.66170822e+00 7.39710406e+00 -1.53956441e+01 2 -1.87371140e+01 -7.89374619e+00 3.60734083e+01 | -1.87371140e+01 -7.89374619e+00 3.60734083e+01 3 -4.69036879e+00 6.97122484e+00 1.17865441e+01 | -4.69036879e+00 6.97122484e+00 1.17865441e+01 4 3.30891911e+01 -6.47458270e+00 -3.24643082e+01 | 3.30891911e+01 -6.47458270e+00 -3.24643082e+01 5 -9.66170822e+00 7.39710406e+00 -1.53956441e+01 | -9.66170822e+00 7.39710406e+00 -1.53956441e+01 6 -1.87371140e+01 -7.89374619e+00 3.60734083e+01 | -1.87371140e+01 -7.89374619e+00 3.60734083e+01 7 -4.69036879e+00 6.97122484e+00 1.17865441e+01 | -4.69036879e+00 6.97122484e+00 1.17865441e+01 8 3.30891911e+01 -6.47458270e+00 -3.24643082e+01 | 3.30891911e+01 -6.47458270e+00 -3.24643082e+01 9 -9.66170822e+00 7.39710406e+00 -1.53956441e+01 | -9.66170822e+00 7.39710406e+00 -1.53956441e+01 10 -1.87371140e+01 -7.89374619e+00 3.60734083e+01 | -1.87371140e+01 -7.89374619e+00 3.60734083e+01 11 -4.69036879e+00 6.97122484e+00 1.17865441e+01 | -4.69036879e+00 6.97122484e+00 1.17865441e+01 12 3.30891911e+01 -6.47458270e+00 -3.24643082e+01 | 3.30891911e+01 -6.47458270e+00 -3.24643082e+01 13 -9.66170822e+00 7.39710406e+00 -1.53956441e+01 | -9.66170822e+00 7.39710406e+00 -1.53956441e+01 14 -1.87371140e+01 -7.89374619e+00 3.60734083e+01 | -1.87371140e+01 -7.89374619e+00 3.60734083e+01 15 -4.69036879e+00 6.97122484e+00 1.17865441e+01 | -4.69036879e+00 6.97122484e+00 1.17865441e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.6174446451125142 2^p V(r_1,...,r_N) = -0.6174446451125261 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 -7.88700824e+00 -2.19283900e+01 -1.41899278e+01 | -7.88700824e+00 -2.19283900e+01 -1.41899278e+01 1 1.13165411e+01 1.37197166e+01 -2.22095838e+00 | 1.13165411e+01 1.37197166e+01 -2.22095838e+00 2 1.83811694e+00 -8.91693123e+00 6.44058618e+00 | 1.83811694e+00 -8.91693123e+00 6.44058618e+00 3 -5.26764985e+00 1.71256046e+01 9.97030001e+00 | -5.26764985e+00 1.71256046e+01 9.97030001e+00 4 -7.88700824e+00 -2.19283900e+01 -1.41899278e+01 | -7.88700824e+00 -2.19283900e+01 -1.41899278e+01 5 1.13165411e+01 1.37197166e+01 -2.22095838e+00 | 1.13165411e+01 1.37197166e+01 -2.22095838e+00 6 1.83811694e+00 -8.91693123e+00 6.44058618e+00 | 1.83811694e+00 -8.91693123e+00 6.44058618e+00 7 -5.26764985e+00 1.71256046e+01 9.97030001e+00 | -5.26764985e+00 1.71256046e+01 9.97030001e+00 8 -7.88700824e+00 -2.19283900e+01 -1.41899278e+01 | -7.88700824e+00 -2.19283900e+01 -1.41899278e+01 9 1.13165411e+01 1.37197166e+01 -2.22095838e+00 | 1.13165411e+01 1.37197166e+01 -2.22095838e+00 10 1.83811694e+00 -8.91693123e+00 6.44058618e+00 | 1.83811694e+00 -8.91693123e+00 6.44058618e+00 11 -5.26764985e+00 1.71256046e+01 9.97030001e+00 | -5.26764985e+00 1.71256046e+01 9.97030001e+00 12 -7.88700824e+00 -2.19283900e+01 -1.41899278e+01 | -7.88700824e+00 -2.19283900e+01 -1.41899278e+01 13 1.13165411e+01 1.37197166e+01 -2.22095838e+00 | 1.13165411e+01 1.37197166e+01 -2.22095838e+00 14 1.83811694e+00 -8.91693123e+00 6.44058618e+00 | 1.83811694e+00 -8.91693123e+00 6.44058618e+00 15 -5.26764985e+00 1.71256046e+01 9.97030001e+00 | -5.26764985e+00 1.71256046e+01 9.97030001e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11.34071520405944 2^p V(r_1,...,r_N) = 11.340715204059471 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 -3.75643121e+00 -1.83396330e+01 -1.93186864e+01 | -3.75643121e+00 -1.83396330e+01 -1.93186864e+01 1 4.45926860e+00 9.62666823e+00 -1.26947743e+01 | 4.45926860e+00 9.62666823e+00 -1.26947743e+01 2 1.96543857e+01 -2.33813028e+01 1.33553746e+01 | 1.96543857e+01 -2.33813028e+01 1.33553746e+01 3 -2.03572231e+01 3.20942676e+01 1.86580861e+01 | -2.03572231e+01 3.20942676e+01 1.86580861e+01 4 -3.75643121e+00 -1.83396330e+01 -1.93186864e+01 | -3.75643121e+00 -1.83396330e+01 -1.93186864e+01 5 4.45926860e+00 9.62666823e+00 -1.26947743e+01 | 4.45926860e+00 9.62666823e+00 -1.26947743e+01 6 1.96543857e+01 -2.33813028e+01 1.33553746e+01 | 1.96543857e+01 -2.33813028e+01 1.33553746e+01 7 -2.03572231e+01 3.20942676e+01 1.86580861e+01 | -2.03572231e+01 3.20942676e+01 1.86580861e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-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)) = 26.60764627699587 2^p V(r_1,...,r_N) = 26.60764627699582 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 -1.42402841e+01 -5.51437044e-01 -5.31091691e+00 | -1.42402841e+01 -5.51437044e-01 -5.31091691e+00 1 1.34459112e+01 -1.98028346e+01 1.51304644e+01 | 1.34459112e+01 -1.98028346e+01 1.51304644e+01 2 1.69217046e+01 2.25800357e+01 -2.05856807e+01 | 1.69217046e+01 2.25800357e+01 -2.05856807e+01 3 -1.61273317e+01 -2.22576405e+00 1.07661332e+01 | -1.61273317e+01 -2.22576405e+00 1.07661332e+01 4 -1.42402841e+01 -5.51437044e-01 -5.31091691e+00 | -1.42402841e+01 -5.51437044e-01 -5.31091691e+00 5 1.34459112e+01 -1.98028346e+01 1.51304644e+01 | 1.34459112e+01 -1.98028346e+01 1.51304644e+01 6 1.69217046e+01 2.25800357e+01 -2.05856807e+01 | 1.69217046e+01 2.25800357e+01 -2.05856807e+01 7 -1.61273317e+01 -2.22576405e+00 1.07661332e+01 | -1.61273317e+01 -2.22576405e+00 1.07661332e+01 8 -1.42402841e+01 -5.51437044e-01 -5.31091691e+00 | -1.42402841e+01 -5.51437044e-01 -5.31091691e+00 9 1.34459112e+01 -1.98028346e+01 1.51304644e+01 | 1.34459112e+01 -1.98028346e+01 1.51304644e+01 10 1.69217046e+01 2.25800357e+01 -2.05856807e+01 | 1.69217046e+01 2.25800357e+01 -2.05856807e+01 11 -1.61273317e+01 -2.22576405e+00 1.07661332e+01 | -1.61273317e+01 -2.22576405e+00 1.07661332e+01 12 -1.42402841e+01 -5.51437044e-01 -5.31091691e+00 | -1.42402841e+01 -5.51437044e-01 -5.31091691e+00 13 1.34459112e+01 -1.98028346e+01 1.51304644e+01 | 1.34459112e+01 -1.98028346e+01 1.51304644e+01 14 1.69217046e+01 2.25800357e+01 -2.05856807e+01 | 1.69217046e+01 2.25800357e+01 -2.05856807e+01 15 -1.61273317e+01 -2.22576405e+00 1.07661332e+01 | -1.61273317e+01 -2.22576405e+00 1.07661332e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-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)) = 23.55837540587025 2^p V(r_1,...,r_N) = 23.558375405870304 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 -4.22106446e+01 -1.80835190e+01 -2.06262036e+01 | -4.22106446e+01 -1.80835190e+01 -2.06262036e+01 1 3.49870338e+01 2.46080056e+01 -1.85159352e+01 | 3.49870338e+01 2.46080056e+01 -1.85159352e+01 2 2.24620535e+01 -6.99301666e+00 2.23244267e+01 | 2.24620535e+01 -6.99301666e+00 2.23244267e+01 3 -1.52384428e+01 4.68530004e-01 1.68177121e+01 | -1.52384428e+01 4.68530004e-01 1.68177121e+01 4 -4.22106446e+01 -1.80835190e+01 -2.06262036e+01 | -4.22106446e+01 -1.80835190e+01 -2.06262036e+01 5 3.49870338e+01 2.46080056e+01 -1.85159352e+01 | 3.49870338e+01 2.46080056e+01 -1.85159352e+01 6 2.24620535e+01 -6.99301666e+00 2.23244267e+01 | 2.24620535e+01 -6.99301666e+00 2.23244267e+01 7 -1.52384428e+01 4.68530004e-01 1.68177121e+01 | -1.52384428e+01 4.68530004e-01 1.68177121e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.012093107232386 2^p V(r_1,...,r_N) = -4.012093107232374 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 -9.82320774e+00 -1.16092614e+01 5.65495049e+00 | -9.82320774e+00 -1.16092614e+01 5.65495049e+00 1 9.38787207e+00 1.47341024e+01 -8.44869558e+00 | 9.38787207e+00 1.47341024e+01 -8.44869558e+00 2 7.53415443e+00 -1.29204593e+01 5.07846392e+00 | 7.53415443e+00 -1.29204593e+01 5.07846392e+00 3 -7.09881875e+00 9.79561826e+00 -2.28471883e+00 | -7.09881875e+00 9.79561826e+00 -2.28471883e+00 4 -9.82320774e+00 -1.16092614e+01 5.65495049e+00 | -9.82320774e+00 -1.16092614e+01 5.65495049e+00 5 9.38787207e+00 1.47341024e+01 -8.44869558e+00 | 9.38787207e+00 1.47341024e+01 -8.44869558e+00 6 7.53415443e+00 -1.29204593e+01 5.07846392e+00 | 7.53415443e+00 -1.29204593e+01 5.07846392e+00 7 -7.09881875e+00 9.79561826e+00 -2.28471883e+00 | -7.09881875e+00 9.79561826e+00 -2.28471883e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTT (Configuration in file "config-Ta-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)) = 356.55545271199856 2^p V(r_1,...,r_N) = 356.55545271200157 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 1.02107157e+00 -4.72247489e+00 -1.35103104e+01 | 1.02107157e+00 -4.72247489e+00 -1.35103104e+01 1 -2.73502505e+00 -5.53377779e+00 3.75529105e+00 | -2.73502505e+00 -5.53377779e+00 3.75529105e+00 2 2.47194800e+00 2.57310658e+00 -4.82410729e-01 | 2.47194800e+00 2.57310658e+00 -4.82410729e-01 3 -7.57994518e-01 7.68314609e+00 1.02374301e+01 | -7.57994518e-01 7.68314609e+00 1.02374301e+01 4 1.02107157e+00 -4.72247489e+00 -1.35103104e+01 | 1.02107157e+00 -4.72247489e+00 -1.35103104e+01 5 -2.73502505e+00 -5.53377779e+00 3.75529105e+00 | -2.73502505e+00 -5.53377779e+00 3.75529105e+00 6 2.47194800e+00 2.57310658e+00 -4.82410729e-01 | 2.47194800e+00 2.57310658e+00 -4.82410729e-01 7 -7.57994518e-01 7.68314609e+00 1.02374301e+01 | -7.57994518e-01 7.68314609e+00 1.02374301e+01 8 1.02107157e+00 -4.72247489e+00 -1.35103104e+01 | 1.02107157e+00 -4.72247489e+00 -1.35103104e+01 9 -2.73502505e+00 -5.53377779e+00 3.75529105e+00 | -2.73502505e+00 -5.53377779e+00 3.75529105e+00 10 2.47194800e+00 2.57310658e+00 -4.82410729e-01 | 2.47194800e+00 2.57310658e+00 -4.82410729e-01 11 -7.57994518e-01 7.68314609e+00 1.02374301e+01 | -7.57994518e-01 7.68314609e+00 1.02374301e+01 12 1.02107157e+00 -4.72247489e+00 -1.35103104e+01 | 1.02107157e+00 -4.72247489e+00 -1.35103104e+01 13 -2.73502505e+00 -5.53377779e+00 3.75529105e+00 | -2.73502505e+00 -5.53377779e+00 3.75529105e+00 14 2.47194800e+00 2.57310658e+00 -4.82410729e-01 | 2.47194800e+00 2.57310658e+00 -4.82410729e-01 15 -7.57994518e-01 7.68314609e+00 1.02374301e+01 | -7.57994518e-01 7.68314609e+00 1.02374301e+01 16 1.02107157e+00 -4.72247489e+00 -1.35103104e+01 | 1.02107157e+00 -4.72247489e+00 -1.35103104e+01 17 -2.73502505e+00 -5.53377779e+00 3.75529105e+00 | -2.73502505e+00 -5.53377779e+00 3.75529105e+00 18 2.47194800e+00 2.57310658e+00 -4.82410729e-01 | 2.47194800e+00 2.57310658e+00 -4.82410729e-01 19 -7.57994518e-01 7.68314609e+00 1.02374301e+01 | -7.57994518e-01 7.68314609e+00 1.02374301e+01 20 1.02107157e+00 -4.72247489e+00 -1.35103104e+01 | 1.02107157e+00 -4.72247489e+00 -1.35103104e+01 21 -2.73502505e+00 -5.53377779e+00 3.75529105e+00 | -2.73502505e+00 -5.53377779e+00 3.75529105e+00 22 2.47194800e+00 2.57310658e+00 -4.82410729e-01 | 2.47194800e+00 2.57310658e+00 -4.82410729e-01 23 -7.57994518e-01 7.68314609e+00 1.02374301e+01 | -7.57994518e-01 7.68314609e+00 1.02374301e+01 24 1.02107157e+00 -4.72247489e+00 -1.35103104e+01 | 1.02107157e+00 -4.72247489e+00 -1.35103104e+01 25 -2.73502505e+00 -5.53377779e+00 3.75529105e+00 | -2.73502505e+00 -5.53377779e+00 3.75529105e+00 26 2.47194800e+00 2.57310658e+00 -4.82410729e-01 | 2.47194800e+00 2.57310658e+00 -4.82410729e-01 27 -7.57994518e-01 7.68314609e+00 1.02374301e+01 | -7.57994518e-01 7.68314609e+00 1.02374301e+01 28 1.02107157e+00 -4.72247489e+00 -1.35103104e+01 | 1.02107157e+00 -4.72247489e+00 -1.35103104e+01 29 -2.73502505e+00 -5.53377779e+00 3.75529105e+00 | -2.73502505e+00 -5.53377779e+00 3.75529105e+00 30 2.47194800e+00 2.57310658e+00 -4.82410729e-01 | 2.47194800e+00 2.57310658e+00 -4.82410729e-01 31 -7.57994518e-01 7.68314609e+00 1.02374301e+01 | -7.57994518e-01 7.68314609e+00 1.02374301e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTF (Configuration in file "config-Ta-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)) = 14.020318890573048 2^p V(r_1,...,r_N) = 14.020318890573023 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 -2.73003413e+00 1.92694245e+00 -1.54086938e+01 | -2.73003413e+00 1.92694245e+00 -1.54086938e+01 1 5.04487038e+00 -3.42943152e+00 -2.08497652e+01 | 5.04487038e+00 -3.42943152e+00 -2.08497652e+01 2 -1.89815649e+00 -3.19014629e+00 1.66647214e+01 | -1.89815649e+00 -3.19014629e+00 1.66647214e+01 3 -4.16679761e-01 4.69263535e+00 1.95937376e+01 | -4.16679761e-01 4.69263535e+00 1.95937376e+01 4 -2.73003413e+00 1.92694245e+00 -1.54086938e+01 | -2.73003413e+00 1.92694245e+00 -1.54086938e+01 5 5.04487038e+00 -3.42943152e+00 -2.08497652e+01 | 5.04487038e+00 -3.42943152e+00 -2.08497652e+01 6 -1.89815649e+00 -3.19014629e+00 1.66647214e+01 | -1.89815649e+00 -3.19014629e+00 1.66647214e+01 7 -4.16679761e-01 4.69263535e+00 1.95937376e+01 | -4.16679761e-01 4.69263535e+00 1.95937376e+01 8 -2.73003413e+00 1.92694245e+00 -1.54086938e+01 | -2.73003413e+00 1.92694245e+00 -1.54086938e+01 9 5.04487038e+00 -3.42943152e+00 -2.08497652e+01 | 5.04487038e+00 -3.42943152e+00 -2.08497652e+01 10 -1.89815649e+00 -3.19014629e+00 1.66647214e+01 | -1.89815649e+00 -3.19014629e+00 1.66647214e+01 11 -4.16679761e-01 4.69263535e+00 1.95937376e+01 | -4.16679761e-01 4.69263535e+00 1.95937376e+01 12 -2.73003413e+00 1.92694245e+00 -1.54086938e+01 | -2.73003413e+00 1.92694245e+00 -1.54086938e+01 13 5.04487038e+00 -3.42943152e+00 -2.08497652e+01 | 5.04487038e+00 -3.42943152e+00 -2.08497652e+01 14 -1.89815649e+00 -3.19014629e+00 1.66647214e+01 | -1.89815649e+00 -3.19014629e+00 1.66647214e+01 15 -4.16679761e-01 4.69263535e+00 1.95937376e+01 | -4.16679761e-01 4.69263535e+00 1.95937376e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFT (Configuration in file "config-Ta-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.6988737347124855 2^p V(r_1,...,r_N) = -0.6988737347124677 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 -2.21196645e+00 -1.59664131e+01 4.43828608e+00 | -2.21196645e+00 -1.59664131e+01 4.43828608e+00 1 -1.78558388e+00 1.31921426e+01 4.28533185e-01 | -1.78558388e+00 1.31921426e+01 4.28533185e-01 2 1.26817163e+00 -1.34660631e+01 -3.88119817e+00 | 1.26817163e+00 -1.34660631e+01 -3.88119817e+00 3 2.72937870e+00 1.62403336e+01 -9.85621092e-01 | 2.72937870e+00 1.62403336e+01 -9.85621092e-01 4 -2.21196645e+00 -1.59664131e+01 4.43828608e+00 | -2.21196645e+00 -1.59664131e+01 4.43828608e+00 5 -1.78558388e+00 1.31921426e+01 4.28533185e-01 | -1.78558388e+00 1.31921426e+01 4.28533185e-01 6 1.26817163e+00 -1.34660631e+01 -3.88119817e+00 | 1.26817163e+00 -1.34660631e+01 -3.88119817e+00 7 2.72937870e+00 1.62403336e+01 -9.85621092e-01 | 2.72937870e+00 1.62403336e+01 -9.85621092e-01 8 -2.21196645e+00 -1.59664131e+01 4.43828608e+00 | -2.21196645e+00 -1.59664131e+01 4.43828608e+00 9 -1.78558388e+00 1.31921426e+01 4.28533185e-01 | -1.78558388e+00 1.31921426e+01 4.28533185e-01 10 1.26817163e+00 -1.34660631e+01 -3.88119817e+00 | 1.26817163e+00 -1.34660631e+01 -3.88119817e+00 11 2.72937870e+00 1.62403336e+01 -9.85621092e-01 | 2.72937870e+00 1.62403336e+01 -9.85621092e-01 12 -2.21196645e+00 -1.59664131e+01 4.43828608e+00 | -2.21196645e+00 -1.59664131e+01 4.43828608e+00 13 -1.78558388e+00 1.31921426e+01 4.28533185e-01 | -1.78558388e+00 1.31921426e+01 4.28533185e-01 14 1.26817163e+00 -1.34660631e+01 -3.88119817e+00 | 1.26817163e+00 -1.34660631e+01 -3.88119817e+00 15 2.72937870e+00 1.62403336e+01 -9.85621092e-01 | 2.72937870e+00 1.62403336e+01 -9.85621092e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFF (Configuration in file "config-Ta-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)) = 5.2757238143106155 2^p V(r_1,...,r_N) = 5.275723814310614 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 -5.22451204e+00 -1.17437536e+01 -1.33634855e+01 | -5.22451204e+00 -1.17437536e+01 -1.33634855e+01 1 5.40983613e+00 1.29119741e+01 -1.20459451e+01 | 5.40983613e+00 1.29119741e+01 -1.20459451e+01 2 4.83490511e+00 -1.50421497e+01 1.28604831e+01 | 4.83490511e+00 -1.50421497e+01 1.28604831e+01 3 -5.02022920e+00 1.38739291e+01 1.25489475e+01 | -5.02022920e+00 1.38739291e+01 1.25489475e+01 4 -5.22451204e+00 -1.17437536e+01 -1.33634855e+01 | -5.22451204e+00 -1.17437536e+01 -1.33634855e+01 5 5.40983613e+00 1.29119741e+01 -1.20459451e+01 | 5.40983613e+00 1.29119741e+01 -1.20459451e+01 6 4.83490511e+00 -1.50421497e+01 1.28604831e+01 | 4.83490511e+00 -1.50421497e+01 1.28604831e+01 7 -5.02022920e+00 1.38739291e+01 1.25489475e+01 | -5.02022920e+00 1.38739291e+01 1.25489475e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTT (Configuration in file "config-Ta-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)) = -28.69389656561513 2^p V(r_1,...,r_N) = -28.693896565615113 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 -9.03814243e+00 -1.33418469e+00 -1.87499029e-01 | -9.03814243e+00 -1.33418469e+00 -1.87499029e-01 1 9.01827536e+00 1.84464630e+00 -6.34443993e-01 | 9.01827536e+00 1.84464630e+00 -6.34443993e-01 2 9.78979501e+00 -2.74858318e+00 -1.33310939e-01 | 9.78979501e+00 -2.74858318e+00 -1.33310939e-01 3 -9.76992794e+00 2.23812157e+00 9.55253961e-01 | -9.76992794e+00 2.23812157e+00 9.55253961e-01 4 -9.03814243e+00 -1.33418469e+00 -1.87499029e-01 | -9.03814243e+00 -1.33418469e+00 -1.87499029e-01 5 9.01827536e+00 1.84464630e+00 -6.34443993e-01 | 9.01827536e+00 1.84464630e+00 -6.34443993e-01 6 9.78979501e+00 -2.74858318e+00 -1.33310939e-01 | 9.78979501e+00 -2.74858318e+00 -1.33310939e-01 7 -9.76992794e+00 2.23812157e+00 9.55253961e-01 | -9.76992794e+00 2.23812157e+00 9.55253961e-01 8 -9.03814243e+00 -1.33418469e+00 -1.87499029e-01 | -9.03814243e+00 -1.33418469e+00 -1.87499029e-01 9 9.01827536e+00 1.84464630e+00 -6.34443993e-01 | 9.01827536e+00 1.84464630e+00 -6.34443993e-01 10 9.78979501e+00 -2.74858318e+00 -1.33310939e-01 | 9.78979501e+00 -2.74858318e+00 -1.33310939e-01 11 -9.76992794e+00 2.23812157e+00 9.55253961e-01 | -9.76992794e+00 2.23812157e+00 9.55253961e-01 12 -9.03814243e+00 -1.33418469e+00 -1.87499029e-01 | -9.03814243e+00 -1.33418469e+00 -1.87499029e-01 13 9.01827536e+00 1.84464630e+00 -6.34443993e-01 | 9.01827536e+00 1.84464630e+00 -6.34443993e-01 14 9.78979501e+00 -2.74858318e+00 -1.33310939e-01 | 9.78979501e+00 -2.74858318e+00 -1.33310939e-01 15 -9.76992794e+00 2.23812157e+00 9.55253961e-01 | -9.76992794e+00 2.23812157e+00 9.55253961e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTF (Configuration in file "config-Ta-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)) = 21.703027313651884 2^p V(r_1,...,r_N) = 21.70302731365189 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 -1.59447527e+01 4.86060133e+00 -1.44180806e+01 | -1.59447527e+01 4.86060133e+00 -1.44180806e+01 1 1.70080054e+01 -5.10404515e+00 -1.55727889e+01 | 1.70080054e+01 -5.10404515e+00 -1.55727889e+01 2 1.48491952e+01 3.54838044e+00 1.70190290e+01 | 1.48491952e+01 3.54838044e+00 1.70190290e+01 3 -1.59124480e+01 -3.30493662e+00 1.29718406e+01 | -1.59124480e+01 -3.30493662e+00 1.29718406e+01 4 -1.59447527e+01 4.86060133e+00 -1.44180806e+01 | -1.59447527e+01 4.86060133e+00 -1.44180806e+01 5 1.70080054e+01 -5.10404515e+00 -1.55727889e+01 | 1.70080054e+01 -5.10404515e+00 -1.55727889e+01 6 1.48491952e+01 3.54838044e+00 1.70190290e+01 | 1.48491952e+01 3.54838044e+00 1.70190290e+01 7 -1.59124480e+01 -3.30493662e+00 1.29718406e+01 | -1.59124480e+01 -3.30493662e+00 1.29718406e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FFT (Configuration in file "config-Ta-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)) = 9.182364953354943 2^p V(r_1,...,r_N) = 9.182364953354947 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 -1.20281208e+01 -1.18762313e+01 2.99873239e+00 | -1.20281208e+01 -1.18762313e+01 2.99873239e+00 1 1.30506967e+01 1.29489114e+01 6.39878533e+00 | 1.30506967e+01 1.29489114e+01 6.39878533e+00 2 1.27583605e+01 -1.08072404e+01 -7.84108771e+00 | 1.27583605e+01 -1.08072404e+01 -7.84108771e+00 3 -1.37809364e+01 9.73456027e+00 -1.55643002e+00 | -1.37809364e+01 9.73456027e+00 -1.55643002e+00 4 -1.20281208e+01 -1.18762313e+01 2.99873239e+00 | -1.20281208e+01 -1.18762313e+01 2.99873239e+00 5 1.30506967e+01 1.29489114e+01 6.39878533e+00 | 1.30506967e+01 1.29489114e+01 6.39878533e+00 6 1.27583605e+01 -1.08072404e+01 -7.84108771e+00 | 1.27583605e+01 -1.08072404e+01 -7.84108771e+00 7 -1.37809364e+01 9.73456027e+00 -1.55643002e+00 | -1.37809364e+01 9.73456027e+00 -1.55643002e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ta, PBC = TTT (Configuration in file "config-CuTa-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)) = 2525.636033475955 2^p V(r_1,...,r_N) = 2525.6360334759715 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 -4.79966483e+02 1.12994005e+02 4.24525093e+02 | -4.79966483e+02 1.12994005e+02 4.24525093e+02 1 -1.14112401e+02 -3.61057305e+01 -1.25712682e+02 | -1.14112401e+02 -3.61057305e+01 -1.25712682e+02 2 5.05547295e+02 5.41344865e+01 -6.19296699e+02 | 5.05547295e+02 5.41344865e+01 -6.19296699e+02 3 8.85315885e+01 -1.31022761e+02 3.20484288e+02 | 8.85315885e+01 -1.31022761e+02 3.20484288e+02 4 -4.79966483e+02 1.12994005e+02 4.24525093e+02 | -4.79966483e+02 1.12994005e+02 4.24525093e+02 5 -1.14112401e+02 -3.61057305e+01 -1.25712682e+02 | -1.14112401e+02 -3.61057305e+01 -1.25712682e+02 6 5.05547295e+02 5.41344865e+01 -6.19296699e+02 | 5.05547295e+02 5.41344865e+01 -6.19296699e+02 7 8.85315885e+01 -1.31022761e+02 3.20484288e+02 | 8.85315885e+01 -1.31022761e+02 3.20484288e+02 8 -4.79966483e+02 1.12994005e+02 4.24525093e+02 | -4.79966483e+02 1.12994005e+02 4.24525093e+02 9 -1.14112401e+02 -3.61057305e+01 -1.25712682e+02 | -1.14112401e+02 -3.61057305e+01 -1.25712682e+02 10 5.05547295e+02 5.41344865e+01 -6.19296699e+02 | 5.05547295e+02 5.41344865e+01 -6.19296699e+02 11 8.85315885e+01 -1.31022761e+02 3.20484288e+02 | 8.85315885e+01 -1.31022761e+02 3.20484288e+02 12 -4.79966483e+02 1.12994005e+02 4.24525093e+02 | -4.79966483e+02 1.12994005e+02 4.24525093e+02 13 -1.14112401e+02 -3.61057305e+01 -1.25712682e+02 | -1.14112401e+02 -3.61057305e+01 -1.25712682e+02 14 5.05547295e+02 5.41344865e+01 -6.19296699e+02 | 5.05547295e+02 5.41344865e+01 -6.19296699e+02 15 8.85315885e+01 -1.31022761e+02 3.20484288e+02 | 8.85315885e+01 -1.31022761e+02 3.20484288e+02 16 -4.79966483e+02 1.12994005e+02 4.24525093e+02 | -4.79966483e+02 1.12994005e+02 4.24525093e+02 17 -1.14112401e+02 -3.61057305e+01 -1.25712682e+02 | -1.14112401e+02 -3.61057305e+01 -1.25712682e+02 18 5.05547295e+02 5.41344865e+01 -6.19296699e+02 | 5.05547295e+02 5.41344865e+01 -6.19296699e+02 19 8.85315885e+01 -1.31022761e+02 3.20484288e+02 | 8.85315885e+01 -1.31022761e+02 3.20484288e+02 20 -4.79966483e+02 1.12994005e+02 4.24525093e+02 | -4.79966483e+02 1.12994005e+02 4.24525093e+02 21 -1.14112401e+02 -3.61057305e+01 -1.25712682e+02 | -1.14112401e+02 -3.61057305e+01 -1.25712682e+02 22 5.05547295e+02 5.41344865e+01 -6.19296699e+02 | 5.05547295e+02 5.41344865e+01 -6.19296699e+02 23 8.85315885e+01 -1.31022761e+02 3.20484288e+02 | 8.85315885e+01 -1.31022761e+02 3.20484288e+02 24 -4.79966483e+02 1.12994005e+02 4.24525093e+02 | -4.79966483e+02 1.12994005e+02 4.24525093e+02 25 -1.14112401e+02 -3.61057305e+01 -1.25712682e+02 | -1.14112401e+02 -3.61057305e+01 -1.25712682e+02 26 5.05547295e+02 5.41344865e+01 -6.19296699e+02 | 5.05547295e+02 5.41344865e+01 -6.19296699e+02 27 8.85315885e+01 -1.31022761e+02 3.20484288e+02 | 8.85315885e+01 -1.31022761e+02 3.20484288e+02 28 -4.79966483e+02 1.12994005e+02 4.24525093e+02 | -4.79966483e+02 1.12994005e+02 4.24525093e+02 29 -1.14112401e+02 -3.61057305e+01 -1.25712682e+02 | -1.14112401e+02 -3.61057305e+01 -1.25712682e+02 30 5.05547295e+02 5.41344865e+01 -6.19296699e+02 | 5.05547295e+02 5.41344865e+01 -6.19296699e+02 31 8.85315885e+01 -1.31022761e+02 3.20484288e+02 | 8.85315885e+01 -1.31022761e+02 3.20484288e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ta, PBC = TTF (Configuration in file "config-CuTa-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)) = 741.2771111409376 2^p V(r_1,...,r_N) = 741.2771111409378 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 -3.11081875e+02 1.06361194e+02 -2.89717023e+02 | -3.11081875e+02 1.06361194e+02 -2.89717023e+02 1 8.22484328e+01 8.35165143e+00 -1.96698108e+02 | 8.22484328e+01 8.35165143e+00 -1.96698108e+02 2 3.24505976e+02 1.97281830e+01 3.00509188e+02 | 3.24505976e+02 1.97281830e+01 3.00509188e+02 3 -9.56725337e+01 -1.34441029e+02 1.85905943e+02 | -9.56725337e+01 -1.34441029e+02 1.85905943e+02 4 -3.11081875e+02 1.06361194e+02 -2.89717023e+02 | -3.11081875e+02 1.06361194e+02 -2.89717023e+02 5 8.22484328e+01 8.35165143e+00 -1.96698108e+02 | 8.22484328e+01 8.35165143e+00 -1.96698108e+02 6 3.24505976e+02 1.97281830e+01 3.00509188e+02 | 3.24505976e+02 1.97281830e+01 3.00509188e+02 7 -9.56725337e+01 -1.34441029e+02 1.85905943e+02 | -9.56725337e+01 -1.34441029e+02 1.85905943e+02 8 -3.11081875e+02 1.06361194e+02 -2.89717023e+02 | -3.11081875e+02 1.06361194e+02 -2.89717023e+02 9 8.22484328e+01 8.35165143e+00 -1.96698108e+02 | 8.22484328e+01 8.35165143e+00 -1.96698108e+02 10 3.24505976e+02 1.97281830e+01 3.00509188e+02 | 3.24505976e+02 1.97281830e+01 3.00509188e+02 11 -9.56725337e+01 -1.34441029e+02 1.85905943e+02 | -9.56725337e+01 -1.34441029e+02 1.85905943e+02 12 -3.11081875e+02 1.06361194e+02 -2.89717023e+02 | -3.11081875e+02 1.06361194e+02 -2.89717023e+02 13 8.22484328e+01 8.35165143e+00 -1.96698108e+02 | 8.22484328e+01 8.35165143e+00 -1.96698108e+02 14 3.24505976e+02 1.97281830e+01 3.00509188e+02 | 3.24505976e+02 1.97281830e+01 3.00509188e+02 15 -9.56725337e+01 -1.34441029e+02 1.85905943e+02 | -9.56725337e+01 -1.34441029e+02 1.85905943e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ta, PBC = TFT (Configuration in file "config-CuTa-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)) = 657.5168107791761 2^p V(r_1,...,r_N) = 657.5168107791765 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 -3.15797262e+01 -4.52092700e+02 3.33413197e+02 | -3.15797262e+01 -4.52092700e+02 3.33413197e+02 1 5.52443694e+01 1.24036297e+02 -2.64842827e+01 | 5.52443694e+01 1.24036297e+02 -2.64842827e+01 2 2.73606375e+02 -3.95715956e+02 8.18773084e+01 | 2.73606375e+02 -3.95715956e+02 8.18773084e+01 3 -2.97271018e+02 7.23772359e+02 -3.88806222e+02 | -2.97271018e+02 7.23772359e+02 -3.88806222e+02 4 -3.15797262e+01 -4.52092700e+02 3.33413197e+02 | -3.15797262e+01 -4.52092700e+02 3.33413197e+02 5 5.52443694e+01 1.24036297e+02 -2.64842827e+01 | 5.52443694e+01 1.24036297e+02 -2.64842827e+01 6 2.73606375e+02 -3.95715956e+02 8.18773084e+01 | 2.73606375e+02 -3.95715956e+02 8.18773084e+01 7 -2.97271018e+02 7.23772359e+02 -3.88806222e+02 | -2.97271018e+02 7.23772359e+02 -3.88806222e+02 8 -3.15797262e+01 -4.52092700e+02 3.33413197e+02 | -3.15797262e+01 -4.52092700e+02 3.33413197e+02 9 5.52443694e+01 1.24036297e+02 -2.64842827e+01 | 5.52443694e+01 1.24036297e+02 -2.64842827e+01 10 2.73606375e+02 -3.95715956e+02 8.18773084e+01 | 2.73606375e+02 -3.95715956e+02 8.18773084e+01 11 -2.97271018e+02 7.23772359e+02 -3.88806222e+02 | -2.97271018e+02 7.23772359e+02 -3.88806222e+02 12 -3.15797262e+01 -4.52092700e+02 3.33413197e+02 | -3.15797262e+01 -4.52092700e+02 3.33413197e+02 13 5.52443694e+01 1.24036297e+02 -2.64842827e+01 | 5.52443694e+01 1.24036297e+02 -2.64842827e+01 14 2.73606375e+02 -3.95715956e+02 8.18773084e+01 | 2.73606375e+02 -3.95715956e+02 8.18773084e+01 15 -2.97271018e+02 7.23772359e+02 -3.88806222e+02 | -2.97271018e+02 7.23772359e+02 -3.88806222e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ta, PBC = TFF (Configuration in file "config-CuTa-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)) = 142.674633655634 2^p V(r_1,...,r_N) = 142.67463365563404 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 -1.72546956e+02 -3.06832711e+02 -3.25737300e+01 | -1.72546956e+02 -3.06832711e+02 -3.25737300e+01 1 1.58262139e+02 2.64805750e+02 -6.78273232e+01 | 1.58262139e+02 2.64805750e+02 -6.78273232e+01 2 -4.92500785e+00 -4.92515312e+01 3.69098340e+01 | -4.92500785e+00 -4.92515312e+01 3.69098340e+01 3 1.92098254e+01 9.12784921e+01 6.34912191e+01 | 1.92098254e+01 9.12784921e+01 6.34912191e+01 4 -1.72546956e+02 -3.06832711e+02 -3.25737300e+01 | -1.72546956e+02 -3.06832711e+02 -3.25737300e+01 5 1.58262139e+02 2.64805750e+02 -6.78273232e+01 | 1.58262139e+02 2.64805750e+02 -6.78273232e+01 6 -4.92500785e+00 -4.92515312e+01 3.69098340e+01 | -4.92500785e+00 -4.92515312e+01 3.69098340e+01 7 1.92098254e+01 9.12784921e+01 6.34912191e+01 | 1.92098254e+01 9.12784921e+01 6.34912191e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ta, PBC = FTT (Configuration in file "config-CuTa-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)) = 1871.9809027607873 2^p V(r_1,...,r_N) = 1871.9809027607942 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 -1.04248557e+02 -1.17292708e+02 -1.65605938e+02 | -1.04248557e+02 -1.17292708e+02 -1.65605938e+02 1 1.01027118e+03 -6.63843130e+02 2.04053266e+03 | 1.01027118e+03 -6.63843130e+02 2.04053266e+03 2 2.83850356e+02 9.53077605e+02 -8.50082458e+02 | 2.83850356e+02 9.53077605e+02 -8.50082458e+02 3 -1.18987298e+03 -1.71941767e+02 -1.02484427e+03 | -1.18987298e+03 -1.71941767e+02 -1.02484427e+03 4 -1.04248557e+02 -1.17292708e+02 -1.65605938e+02 | -1.04248557e+02 -1.17292708e+02 -1.65605938e+02 5 1.01027118e+03 -6.63843130e+02 2.04053266e+03 | 1.01027118e+03 -6.63843130e+02 2.04053266e+03 6 2.83850356e+02 9.53077605e+02 -8.50082458e+02 | 2.83850356e+02 9.53077605e+02 -8.50082458e+02 7 -1.18987298e+03 -1.71941767e+02 -1.02484427e+03 | -1.18987298e+03 -1.71941767e+02 -1.02484427e+03 8 -1.04248557e+02 -1.17292708e+02 -1.65605938e+02 | -1.04248557e+02 -1.17292708e+02 -1.65605938e+02 9 1.01027118e+03 -6.63843130e+02 2.04053266e+03 | 1.01027118e+03 -6.63843130e+02 2.04053266e+03 10 2.83850356e+02 9.53077605e+02 -8.50082458e+02 | 2.83850356e+02 9.53077605e+02 -8.50082458e+02 11 -1.18987298e+03 -1.71941767e+02 -1.02484427e+03 | -1.18987298e+03 -1.71941767e+02 -1.02484427e+03 12 -1.04248557e+02 -1.17292708e+02 -1.65605938e+02 | -1.04248557e+02 -1.17292708e+02 -1.65605938e+02 13 1.01027118e+03 -6.63843130e+02 2.04053266e+03 | 1.01027118e+03 -6.63843130e+02 2.04053266e+03 14 2.83850356e+02 9.53077605e+02 -8.50082458e+02 | 2.83850356e+02 9.53077605e+02 -8.50082458e+02 15 -1.18987298e+03 -1.71941767e+02 -1.02484427e+03 | -1.18987298e+03 -1.71941767e+02 -1.02484427e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ta, PBC = FTF (Configuration in file "config-CuTa-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)) = 266.970826329455 2^p V(r_1,...,r_N) = 266.9708263294551 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 -8.72810618e+01 5.95492713e+01 -1.56647326e+02 | -8.72810618e+01 5.95492713e+01 -1.56647326e+02 1 8.90235512e+01 -3.31889643e+02 -3.43873928e+02 | 8.90235512e+01 -3.31889643e+02 -3.43873928e+02 2 8.64152513e+01 2.47474787e+02 3.44547740e+02 | 8.64152513e+01 2.47474787e+02 3.44547740e+02 3 -8.81577407e+01 2.48655853e+01 1.55973513e+02 | -8.81577407e+01 2.48655853e+01 1.55973513e+02 4 -8.72810618e+01 5.95492713e+01 -1.56647326e+02 | -8.72810618e+01 5.95492713e+01 -1.56647326e+02 5 8.90235512e+01 -3.31889643e+02 -3.43873928e+02 | 8.90235512e+01 -3.31889643e+02 -3.43873928e+02 6 8.64152513e+01 2.47474787e+02 3.44547740e+02 | 8.64152513e+01 2.47474787e+02 3.44547740e+02 7 -8.81577407e+01 2.48655853e+01 1.55973513e+02 | -8.81577407e+01 2.48655853e+01 1.55973513e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ta, PBC = FFT (Configuration in file "config-CuTa-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)) = 1550.5649106452454 2^p V(r_1,...,r_N) = 1550.5649106452463 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 -7.69066995e+02 -1.51805582e+03 -4.90728127e+02 | -7.69066995e+02 -1.51805582e+03 -4.90728127e+02 1 6.94597437e+02 1.00398480e+03 -3.11072122e+02 | 6.94597437e+02 1.00398480e+03 -3.11072122e+02 2 2.83005594e+03 -2.53022039e+03 -5.82302297e+02 | 2.83005594e+03 -2.53022039e+03 -5.82302297e+02 3 -2.75558639e+03 3.04429141e+03 1.38410255e+03 | -2.75558639e+03 3.04429141e+03 1.38410255e+03 4 -7.69066995e+02 -1.51805582e+03 -4.90728127e+02 | -7.69066995e+02 -1.51805582e+03 -4.90728127e+02 5 6.94597437e+02 1.00398480e+03 -3.11072122e+02 | 6.94597437e+02 1.00398480e+03 -3.11072122e+02 6 2.83005594e+03 -2.53022039e+03 -5.82302297e+02 | 2.83005594e+03 -2.53022039e+03 -5.82302297e+02 7 -2.75558639e+03 3.04429141e+03 1.38410255e+03 | -2.75558639e+03 3.04429141e+03 1.38410255e+03 ------------------------------------------------------------------------------------------------------------------------ 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.