!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 Supported species : C Si Ti random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-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)) = -83.03550626681196 2^p V(r_1,...,r_N) = -83.035506266812 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 1.48718505e+00 -4.20142366e+00 5.30639841e+00 | 1.48718505e+00 -4.20142366e+00 5.30639841e+00 1 2.35242318e+00 -1.69589361e+00 -1.10500554e+01 | 2.35242318e+00 -1.69589361e+00 -1.10500554e+01 2 -3.70374583e+00 -3.51204279e+00 8.89144935e+00 | -3.70374583e+00 -3.51204279e+00 8.89144935e+00 3 -1.35862405e-01 9.40936006e+00 -3.14779240e+00 | -1.35862405e-01 9.40936006e+00 -3.14779240e+00 4 1.48718505e+00 -4.20142366e+00 5.30639841e+00 | 1.48718505e+00 -4.20142366e+00 5.30639841e+00 5 2.35242318e+00 -1.69589361e+00 -1.10500554e+01 | 2.35242318e+00 -1.69589361e+00 -1.10500554e+01 6 -3.70374583e+00 -3.51204279e+00 8.89144935e+00 | -3.70374583e+00 -3.51204279e+00 8.89144935e+00 7 -1.35862405e-01 9.40936006e+00 -3.14779240e+00 | -1.35862405e-01 9.40936006e+00 -3.14779240e+00 8 1.48718505e+00 -4.20142366e+00 5.30639841e+00 | 1.48718505e+00 -4.20142366e+00 5.30639841e+00 9 2.35242318e+00 -1.69589361e+00 -1.10500554e+01 | 2.35242318e+00 -1.69589361e+00 -1.10500554e+01 10 -3.70374583e+00 -3.51204279e+00 8.89144935e+00 | -3.70374583e+00 -3.51204279e+00 8.89144935e+00 11 -1.35862405e-01 9.40936006e+00 -3.14779240e+00 | -1.35862405e-01 9.40936006e+00 -3.14779240e+00 12 1.48718505e+00 -4.20142366e+00 5.30639841e+00 | 1.48718505e+00 -4.20142366e+00 5.30639841e+00 13 2.35242318e+00 -1.69589361e+00 -1.10500554e+01 | 2.35242318e+00 -1.69589361e+00 -1.10500554e+01 14 -3.70374583e+00 -3.51204279e+00 8.89144935e+00 | -3.70374583e+00 -3.51204279e+00 8.89144935e+00 15 -1.35862405e-01 9.40936006e+00 -3.14779240e+00 | -1.35862405e-01 9.40936006e+00 -3.14779240e+00 16 1.48718505e+00 -4.20142366e+00 5.30639841e+00 | 1.48718505e+00 -4.20142366e+00 5.30639841e+00 17 2.35242318e+00 -1.69589361e+00 -1.10500554e+01 | 2.35242318e+00 -1.69589361e+00 -1.10500554e+01 18 -3.70374583e+00 -3.51204279e+00 8.89144935e+00 | -3.70374583e+00 -3.51204279e+00 8.89144935e+00 19 -1.35862405e-01 9.40936006e+00 -3.14779240e+00 | -1.35862405e-01 9.40936006e+00 -3.14779240e+00 20 1.48718505e+00 -4.20142366e+00 5.30639841e+00 | 1.48718505e+00 -4.20142366e+00 5.30639841e+00 21 2.35242318e+00 -1.69589361e+00 -1.10500554e+01 | 2.35242318e+00 -1.69589361e+00 -1.10500554e+01 22 -3.70374583e+00 -3.51204279e+00 8.89144935e+00 | -3.70374583e+00 -3.51204279e+00 8.89144935e+00 23 -1.35862405e-01 9.40936006e+00 -3.14779240e+00 | -1.35862405e-01 9.40936006e+00 -3.14779240e+00 24 1.48718505e+00 -4.20142366e+00 5.30639841e+00 | 1.48718505e+00 -4.20142366e+00 5.30639841e+00 25 2.35242318e+00 -1.69589361e+00 -1.10500554e+01 | 2.35242318e+00 -1.69589361e+00 -1.10500554e+01 26 -3.70374583e+00 -3.51204279e+00 8.89144935e+00 | -3.70374583e+00 -3.51204279e+00 8.89144935e+00 27 -1.35862405e-01 9.40936006e+00 -3.14779240e+00 | -1.35862405e-01 9.40936006e+00 -3.14779240e+00 28 1.48718505e+00 -4.20142366e+00 5.30639841e+00 | 1.48718505e+00 -4.20142366e+00 5.30639841e+00 29 2.35242318e+00 -1.69589361e+00 -1.10500554e+01 | 2.35242318e+00 -1.69589361e+00 -1.10500554e+01 30 -3.70374583e+00 -3.51204279e+00 8.89144935e+00 | -3.70374583e+00 -3.51204279e+00 8.89144935e+00 31 -1.35862405e-01 9.40936006e+00 -3.14779240e+00 | -1.35862405e-01 9.40936006e+00 -3.14779240e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-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)) = -34.841942516933585 2^p V(r_1,...,r_N) = -34.84194251693359 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.11430364e+00 -3.31288877e+00 -1.03893672e+01 | -6.11430364e+00 -3.31288877e+00 -1.03893672e+01 1 -5.82348613e-01 -4.86599242e+00 9.00324381e+00 | -5.82348613e-01 -4.86599242e+00 9.00324381e+00 2 1.20896305e+01 -4.32732804e+00 1.75617706e+00 | 1.20896305e+01 -4.32732804e+00 1.75617706e+00 3 -5.39297822e+00 1.25062092e+01 -3.70053696e-01 | -5.39297822e+00 1.25062092e+01 -3.70053696e-01 4 -6.11430364e+00 -3.31288877e+00 -1.03893672e+01 | -6.11430364e+00 -3.31288877e+00 -1.03893672e+01 5 -5.82348613e-01 -4.86599242e+00 9.00324381e+00 | -5.82348613e-01 -4.86599242e+00 9.00324381e+00 6 1.20896305e+01 -4.32732804e+00 1.75617706e+00 | 1.20896305e+01 -4.32732804e+00 1.75617706e+00 7 -5.39297822e+00 1.25062092e+01 -3.70053696e-01 | -5.39297822e+00 1.25062092e+01 -3.70053696e-01 8 -6.11430364e+00 -3.31288877e+00 -1.03893672e+01 | -6.11430364e+00 -3.31288877e+00 -1.03893672e+01 9 -5.82348613e-01 -4.86599242e+00 9.00324381e+00 | -5.82348613e-01 -4.86599242e+00 9.00324381e+00 10 1.20896305e+01 -4.32732804e+00 1.75617706e+00 | 1.20896305e+01 -4.32732804e+00 1.75617706e+00 11 -5.39297822e+00 1.25062092e+01 -3.70053696e-01 | -5.39297822e+00 1.25062092e+01 -3.70053696e-01 12 -6.11430364e+00 -3.31288877e+00 -1.03893672e+01 | -6.11430364e+00 -3.31288877e+00 -1.03893672e+01 13 -5.82348613e-01 -4.86599242e+00 9.00324381e+00 | -5.82348613e-01 -4.86599242e+00 9.00324381e+00 14 1.20896305e+01 -4.32732804e+00 1.75617706e+00 | 1.20896305e+01 -4.32732804e+00 1.75617706e+00 15 -5.39297822e+00 1.25062092e+01 -3.70053696e-01 | -5.39297822e+00 1.25062092e+01 -3.70053696e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-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)) = -32.99003665688368 2^p V(r_1,...,r_N) = -32.99003665688368 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 3.84764232e+00 -5.13942904e-01 3.14805543e+00 | 3.84764232e+00 -5.13942904e-01 3.14805543e+00 1 2.06492730e+00 2.76632516e+00 -3.16676406e+00 | 2.06492730e+00 2.76632516e+00 -3.16676406e+00 2 -4.58531315e+00 -3.50036584e+00 -3.17697011e+00 | -4.58531315e+00 -3.50036584e+00 -3.17697011e+00 3 -1.32725646e+00 1.24798358e+00 3.19567874e+00 | -1.32725646e+00 1.24798358e+00 3.19567874e+00 4 3.84764232e+00 -5.13942904e-01 3.14805543e+00 | 3.84764232e+00 -5.13942904e-01 3.14805543e+00 5 2.06492730e+00 2.76632516e+00 -3.16676406e+00 | 2.06492730e+00 2.76632516e+00 -3.16676406e+00 6 -4.58531315e+00 -3.50036584e+00 -3.17697011e+00 | -4.58531315e+00 -3.50036584e+00 -3.17697011e+00 7 -1.32725646e+00 1.24798358e+00 3.19567874e+00 | -1.32725646e+00 1.24798358e+00 3.19567874e+00 8 3.84764232e+00 -5.13942904e-01 3.14805543e+00 | 3.84764232e+00 -5.13942904e-01 3.14805543e+00 9 2.06492730e+00 2.76632516e+00 -3.16676406e+00 | 2.06492730e+00 2.76632516e+00 -3.16676406e+00 10 -4.58531315e+00 -3.50036584e+00 -3.17697011e+00 | -4.58531315e+00 -3.50036584e+00 -3.17697011e+00 11 -1.32725646e+00 1.24798358e+00 3.19567874e+00 | -1.32725646e+00 1.24798358e+00 3.19567874e+00 12 3.84764232e+00 -5.13942904e-01 3.14805543e+00 | 3.84764232e+00 -5.13942904e-01 3.14805543e+00 13 2.06492730e+00 2.76632516e+00 -3.16676406e+00 | 2.06492730e+00 2.76632516e+00 -3.16676406e+00 14 -4.58531315e+00 -3.50036584e+00 -3.17697011e+00 | -4.58531315e+00 -3.50036584e+00 -3.17697011e+00 15 -1.32725646e+00 1.24798358e+00 3.19567874e+00 | -1.32725646e+00 1.24798358e+00 3.19567874e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-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)) = -17.495840322867178 2^p V(r_1,...,r_N) = -17.49584032286718 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 3.04659923e+00 7.87580164e+00 -1.84478374e+00 | 3.04659923e+00 7.87580164e+00 -1.84478374e+00 1 -4.32156503e+00 -4.07388402e+00 -5.20987803e+00 | -4.32156503e+00 -4.07388402e+00 -5.20987803e+00 2 -4.91892573e+00 1.55086980e+00 5.18031643e+00 | -4.91892573e+00 1.55086980e+00 5.18031643e+00 3 6.19389153e+00 -5.35278742e+00 1.87434534e+00 | 6.19389153e+00 -5.35278742e+00 1.87434534e+00 4 3.04659923e+00 7.87580164e+00 -1.84478374e+00 | 3.04659923e+00 7.87580164e+00 -1.84478374e+00 5 -4.32156503e+00 -4.07388402e+00 -5.20987803e+00 | -4.32156503e+00 -4.07388402e+00 -5.20987803e+00 6 -4.91892573e+00 1.55086980e+00 5.18031643e+00 | -4.91892573e+00 1.55086980e+00 5.18031643e+00 7 6.19389153e+00 -5.35278742e+00 1.87434534e+00 | 6.19389153e+00 -5.35278742e+00 1.87434534e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-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)) = -43.89135084197125 2^p V(r_1,...,r_N) = -43.8913508419712 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 3.25227603e+00 1.67211486e+00 6.61803094e+00 | 3.25227603e+00 1.67211486e+00 6.61803094e+00 1 -2.86444167e+00 1.81276021e+00 -6.36160586e+00 | -2.86444167e+00 1.81276021e+00 -6.36160586e+00 2 9.33406398e+00 5.17655706e+00 5.54384935e-01 | 9.33406398e+00 5.17655706e+00 5.54384935e-01 3 -9.72189834e+00 -8.66143213e+00 -8.10810019e-01 | -9.72189834e+00 -8.66143213e+00 -8.10810019e-01 4 3.25227603e+00 1.67211486e+00 6.61803094e+00 | 3.25227603e+00 1.67211486e+00 6.61803094e+00 5 -2.86444167e+00 1.81276021e+00 -6.36160586e+00 | -2.86444167e+00 1.81276021e+00 -6.36160586e+00 6 9.33406398e+00 5.17655706e+00 5.54384935e-01 | 9.33406398e+00 5.17655706e+00 5.54384935e-01 7 -9.72189834e+00 -8.66143213e+00 -8.10810019e-01 | -9.72189834e+00 -8.66143213e+00 -8.10810019e-01 8 3.25227603e+00 1.67211486e+00 6.61803094e+00 | 3.25227603e+00 1.67211486e+00 6.61803094e+00 9 -2.86444167e+00 1.81276021e+00 -6.36160586e+00 | -2.86444167e+00 1.81276021e+00 -6.36160586e+00 10 9.33406398e+00 5.17655706e+00 5.54384935e-01 | 9.33406398e+00 5.17655706e+00 5.54384935e-01 11 -9.72189834e+00 -8.66143213e+00 -8.10810019e-01 | -9.72189834e+00 -8.66143213e+00 -8.10810019e-01 12 3.25227603e+00 1.67211486e+00 6.61803094e+00 | 3.25227603e+00 1.67211486e+00 6.61803094e+00 13 -2.86444167e+00 1.81276021e+00 -6.36160586e+00 | -2.86444167e+00 1.81276021e+00 -6.36160586e+00 14 9.33406398e+00 5.17655706e+00 5.54384935e-01 | 9.33406398e+00 5.17655706e+00 5.54384935e-01 15 -9.72189834e+00 -8.66143213e+00 -8.10810019e-01 | -9.72189834e+00 -8.66143213e+00 -8.10810019e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-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)) = -15.235361801487215 2^p V(r_1,...,r_N) = -15.235361801487214 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 -1.85846326e-01 -3.16554533e+00 -3.77951127e+00 | -1.85846326e-01 -3.16554533e+00 -3.77951127e+00 1 -3.30495267e-01 3.64486257e+00 -1.51765146e+00 | -3.30495267e-01 3.64486257e+00 -1.51765146e+00 2 1.47298708e+00 -1.91350565e+00 2.04684016e+00 | 1.47298708e+00 -1.91350565e+00 2.04684016e+00 3 -9.56645491e-01 1.43418841e+00 3.25032257e+00 | -9.56645491e-01 1.43418841e+00 3.25032257e+00 4 -1.85846326e-01 -3.16554533e+00 -3.77951127e+00 | -1.85846326e-01 -3.16554533e+00 -3.77951127e+00 5 -3.30495267e-01 3.64486257e+00 -1.51765146e+00 | -3.30495267e-01 3.64486257e+00 -1.51765146e+00 6 1.47298708e+00 -1.91350565e+00 2.04684016e+00 | 1.47298708e+00 -1.91350565e+00 2.04684016e+00 7 -9.56645491e-01 1.43418841e+00 3.25032257e+00 | -9.56645491e-01 1.43418841e+00 3.25032257e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.240302133455572 2^p V(r_1,...,r_N) = -11.24030213345557 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 -8.01007957e-01 -2.27983355e+00 -3.49728941e+00 | -8.01007957e-01 -2.27983355e+00 -3.49728941e+00 1 4.32789589e+00 1.15623178e+00 -3.67291098e+00 | 4.32789589e+00 1.15623178e+00 -3.67291098e+00 2 9.27818509e-01 -1.07407246e+00 2.63786922e+00 | 9.27818509e-01 -1.07407246e+00 2.63786922e+00 3 -4.45470644e+00 2.19767424e+00 4.53233116e+00 | -4.45470644e+00 2.19767424e+00 4.53233116e+00 4 -8.01007957e-01 -2.27983355e+00 -3.49728941e+00 | -8.01007957e-01 -2.27983355e+00 -3.49728941e+00 5 4.32789589e+00 1.15623178e+00 -3.67291098e+00 | 4.32789589e+00 1.15623178e+00 -3.67291098e+00 6 9.27818509e-01 -1.07407246e+00 2.63786922e+00 | 9.27818509e-01 -1.07407246e+00 2.63786922e+00 7 -4.45470644e+00 2.19767424e+00 4.53233116e+00 | -4.45470644e+00 2.19767424e+00 4.53233116e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTT (Configuration in file "config-Si-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)) = 664.7664411515143 2^p V(r_1,...,r_N) = 664.7664411515136 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 -9.56508866e+00 -2.35198596e+01 1.93181948e+00 | -9.56508866e+00 -2.35198596e+01 1.93181948e+00 1 4.15624397e+01 4.99683039e+00 2.13242112e+01 | 4.15624397e+01 4.99683039e+00 2.13242112e+01 2 3.78355368e+01 4.82752830e+01 -1.62672525e+01 | 3.78355368e+01 4.82752830e+01 -1.62672525e+01 3 -6.98328878e+01 -2.97522538e+01 -6.98877814e+00 | -6.98328878e+01 -2.97522538e+01 -6.98877814e+00 4 -9.56508866e+00 -2.35198596e+01 1.93181948e+00 | -9.56508866e+00 -2.35198596e+01 1.93181948e+00 5 4.15624397e+01 4.99683039e+00 2.13242112e+01 | 4.15624397e+01 4.99683039e+00 2.13242112e+01 6 3.78355368e+01 4.82752830e+01 -1.62672525e+01 | 3.78355368e+01 4.82752830e+01 -1.62672525e+01 7 -6.98328878e+01 -2.97522538e+01 -6.98877814e+00 | -6.98328878e+01 -2.97522538e+01 -6.98877814e+00 8 -9.56508866e+00 -2.35198596e+01 1.93181948e+00 | -9.56508866e+00 -2.35198596e+01 1.93181948e+00 9 4.15624397e+01 4.99683039e+00 2.13242112e+01 | 4.15624397e+01 4.99683039e+00 2.13242112e+01 10 3.78355368e+01 4.82752830e+01 -1.62672525e+01 | 3.78355368e+01 4.82752830e+01 -1.62672525e+01 11 -6.98328878e+01 -2.97522538e+01 -6.98877814e+00 | -6.98328878e+01 -2.97522538e+01 -6.98877814e+00 12 -9.56508866e+00 -2.35198596e+01 1.93181948e+00 | -9.56508866e+00 -2.35198596e+01 1.93181948e+00 13 4.15624397e+01 4.99683039e+00 2.13242112e+01 | 4.15624397e+01 4.99683039e+00 2.13242112e+01 14 3.78355368e+01 4.82752830e+01 -1.62672525e+01 | 3.78355368e+01 4.82752830e+01 -1.62672525e+01 15 -6.98328878e+01 -2.97522538e+01 -6.98877814e+00 | -6.98328878e+01 -2.97522538e+01 -6.98877814e+00 16 -9.56508866e+00 -2.35198596e+01 1.93181948e+00 | -9.56508866e+00 -2.35198596e+01 1.93181948e+00 17 4.15624397e+01 4.99683039e+00 2.13242112e+01 | 4.15624397e+01 4.99683039e+00 2.13242112e+01 18 3.78355368e+01 4.82752830e+01 -1.62672525e+01 | 3.78355368e+01 4.82752830e+01 -1.62672525e+01 19 -6.98328878e+01 -2.97522538e+01 -6.98877814e+00 | -6.98328878e+01 -2.97522538e+01 -6.98877814e+00 20 -9.56508866e+00 -2.35198596e+01 1.93181948e+00 | -9.56508866e+00 -2.35198596e+01 1.93181948e+00 21 4.15624397e+01 4.99683039e+00 2.13242112e+01 | 4.15624397e+01 4.99683039e+00 2.13242112e+01 22 3.78355368e+01 4.82752830e+01 -1.62672525e+01 | 3.78355368e+01 4.82752830e+01 -1.62672525e+01 23 -6.98328878e+01 -2.97522538e+01 -6.98877814e+00 | -6.98328878e+01 -2.97522538e+01 -6.98877814e+00 24 -9.56508866e+00 -2.35198596e+01 1.93181948e+00 | -9.56508866e+00 -2.35198596e+01 1.93181948e+00 25 4.15624397e+01 4.99683039e+00 2.13242112e+01 | 4.15624397e+01 4.99683039e+00 2.13242112e+01 26 3.78355368e+01 4.82752830e+01 -1.62672525e+01 | 3.78355368e+01 4.82752830e+01 -1.62672525e+01 27 -6.98328878e+01 -2.97522538e+01 -6.98877814e+00 | -6.98328878e+01 -2.97522538e+01 -6.98877814e+00 28 -9.56508866e+00 -2.35198596e+01 1.93181948e+00 | -9.56508866e+00 -2.35198596e+01 1.93181948e+00 29 4.15624397e+01 4.99683039e+00 2.13242112e+01 | 4.15624397e+01 4.99683039e+00 2.13242112e+01 30 3.78355368e+01 4.82752830e+01 -1.62672525e+01 | 3.78355368e+01 4.82752830e+01 -1.62672525e+01 31 -6.98328878e+01 -2.97522538e+01 -6.98877814e+00 | -6.98328878e+01 -2.97522538e+01 -6.98877814e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTF (Configuration in file "config-Si-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)) = 268.4125310147376 2^p V(r_1,...,r_N) = 268.41253101473734 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 -3.66458688e+01 1.18532316e+01 -7.95232753e+01 | -3.66458688e+01 1.18532316e+01 -7.95232753e+01 1 1.17500079e+01 1.55088243e+01 -5.64482495e+01 | 1.17500079e+01 1.55088243e+01 -5.64482495e+01 2 4.01631177e+01 -3.23764128e+00 7.51887990e+01 | 4.01631177e+01 -3.23764128e+00 7.51887990e+01 3 -1.52672568e+01 -2.41244146e+01 6.07827258e+01 | -1.52672568e+01 -2.41244146e+01 6.07827258e+01 4 -3.66458688e+01 1.18532316e+01 -7.95232753e+01 | -3.66458688e+01 1.18532316e+01 -7.95232753e+01 5 1.17500079e+01 1.55088243e+01 -5.64482495e+01 | 1.17500079e+01 1.55088243e+01 -5.64482495e+01 6 4.01631177e+01 -3.23764128e+00 7.51887990e+01 | 4.01631177e+01 -3.23764128e+00 7.51887990e+01 7 -1.52672568e+01 -2.41244146e+01 6.07827258e+01 | -1.52672568e+01 -2.41244146e+01 6.07827258e+01 8 -3.66458688e+01 1.18532316e+01 -7.95232753e+01 | -3.66458688e+01 1.18532316e+01 -7.95232753e+01 9 1.17500079e+01 1.55088243e+01 -5.64482495e+01 | 1.17500079e+01 1.55088243e+01 -5.64482495e+01 10 4.01631177e+01 -3.23764128e+00 7.51887990e+01 | 4.01631177e+01 -3.23764128e+00 7.51887990e+01 11 -1.52672568e+01 -2.41244146e+01 6.07827258e+01 | -1.52672568e+01 -2.41244146e+01 6.07827258e+01 12 -3.66458688e+01 1.18532316e+01 -7.95232753e+01 | -3.66458688e+01 1.18532316e+01 -7.95232753e+01 13 1.17500079e+01 1.55088243e+01 -5.64482495e+01 | 1.17500079e+01 1.55088243e+01 -5.64482495e+01 14 4.01631177e+01 -3.23764128e+00 7.51887990e+01 | 4.01631177e+01 -3.23764128e+00 7.51887990e+01 15 -1.52672568e+01 -2.41244146e+01 6.07827258e+01 | -1.52672568e+01 -2.41244146e+01 6.07827258e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFT (Configuration in file "config-Si-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)) = 301.91123327662484 2^p V(r_1,...,r_N) = 301.9112332766252 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 -1.79225989e+01 -6.42989107e+01 -2.62157106e+01 | -1.79225989e+01 -6.42989107e+01 -2.62157106e+01 1 1.39466801e+01 7.21139063e+01 -3.41616004e+01 | 1.39466801e+01 7.21139063e+01 -3.41616004e+01 2 -1.72671764e+01 -7.55566577e+01 2.45459643e+01 | -1.72671764e+01 -7.55566577e+01 2.45459643e+01 3 2.12430952e+01 6.77416620e+01 3.58313468e+01 | 2.12430952e+01 6.77416620e+01 3.58313468e+01 4 -1.79225989e+01 -6.42989107e+01 -2.62157106e+01 | -1.79225989e+01 -6.42989107e+01 -2.62157106e+01 5 1.39466801e+01 7.21139063e+01 -3.41616004e+01 | 1.39466801e+01 7.21139063e+01 -3.41616004e+01 6 -1.72671764e+01 -7.55566577e+01 2.45459643e+01 | -1.72671764e+01 -7.55566577e+01 2.45459643e+01 7 2.12430952e+01 6.77416620e+01 3.58313468e+01 | 2.12430952e+01 6.77416620e+01 3.58313468e+01 8 -1.79225989e+01 -6.42989107e+01 -2.62157106e+01 | -1.79225989e+01 -6.42989107e+01 -2.62157106e+01 9 1.39466801e+01 7.21139063e+01 -3.41616004e+01 | 1.39466801e+01 7.21139063e+01 -3.41616004e+01 10 -1.72671764e+01 -7.55566577e+01 2.45459643e+01 | -1.72671764e+01 -7.55566577e+01 2.45459643e+01 11 2.12430952e+01 6.77416620e+01 3.58313468e+01 | 2.12430952e+01 6.77416620e+01 3.58313468e+01 12 -1.79225989e+01 -6.42989107e+01 -2.62157106e+01 | -1.79225989e+01 -6.42989107e+01 -2.62157106e+01 13 1.39466801e+01 7.21139063e+01 -3.41616004e+01 | 1.39466801e+01 7.21139063e+01 -3.41616004e+01 14 -1.72671764e+01 -7.55566577e+01 2.45459643e+01 | -1.72671764e+01 -7.55566577e+01 2.45459643e+01 15 2.12430952e+01 6.77416620e+01 3.58313468e+01 | 2.12430952e+01 6.77416620e+01 3.58313468e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFF (Configuration in file "config-Si-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)) = 72.16187848290956 2^p V(r_1,...,r_N) = 72.16187848290954 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 3.21457472e+01 -4.56191204e+01 -6.70469830e+01 | 3.21457472e+01 -4.56191204e+01 -6.70469830e+01 1 -1.65550796e+01 3.35077729e+01 -2.47619226e+01 | -1.65550796e+01 3.35077729e+01 -2.47619226e+01 2 -3.40615343e+01 -3.35943805e+01 4.94717118e+01 | -3.40615343e+01 -3.35943805e+01 4.94717118e+01 3 1.84708667e+01 4.57057280e+01 4.23371939e+01 | 1.84708667e+01 4.57057280e+01 4.23371939e+01 4 3.21457472e+01 -4.56191204e+01 -6.70469830e+01 | 3.21457472e+01 -4.56191204e+01 -6.70469830e+01 5 -1.65550796e+01 3.35077729e+01 -2.47619226e+01 | -1.65550796e+01 3.35077729e+01 -2.47619226e+01 6 -3.40615343e+01 -3.35943805e+01 4.94717118e+01 | -3.40615343e+01 -3.35943805e+01 4.94717118e+01 7 1.84708667e+01 4.57057280e+01 4.23371939e+01 | 1.84708667e+01 4.57057280e+01 4.23371939e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTT (Configuration in file "config-Si-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)) = 253.02523821974324 2^p V(r_1,...,r_N) = 253.0252382197429 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 -5.90272939e+01 -1.90891292e+01 2.15220312e+01 | -5.90272939e+01 -1.90891292e+01 2.15220312e+01 1 6.33059081e+01 -8.10430680e+00 3.49451934e+01 | 6.33059081e+01 -8.10430680e+00 3.49451934e+01 2 6.16264956e+01 1.18265325e+01 -2.50262632e+01 | 6.16264956e+01 1.18265325e+01 -2.50262632e+01 3 -6.59051097e+01 1.53669034e+01 -3.14409614e+01 | -6.59051097e+01 1.53669034e+01 -3.14409614e+01 4 -5.90272939e+01 -1.90891292e+01 2.15220312e+01 | -5.90272939e+01 -1.90891292e+01 2.15220312e+01 5 6.33059081e+01 -8.10430680e+00 3.49451934e+01 | 6.33059081e+01 -8.10430680e+00 3.49451934e+01 6 6.16264956e+01 1.18265325e+01 -2.50262632e+01 | 6.16264956e+01 1.18265325e+01 -2.50262632e+01 7 -6.59051097e+01 1.53669034e+01 -3.14409614e+01 | -6.59051097e+01 1.53669034e+01 -3.14409614e+01 8 -5.90272939e+01 -1.90891292e+01 2.15220312e+01 | -5.90272939e+01 -1.90891292e+01 2.15220312e+01 9 6.33059081e+01 -8.10430680e+00 3.49451934e+01 | 6.33059081e+01 -8.10430680e+00 3.49451934e+01 10 6.16264956e+01 1.18265325e+01 -2.50262632e+01 | 6.16264956e+01 1.18265325e+01 -2.50262632e+01 11 -6.59051097e+01 1.53669034e+01 -3.14409614e+01 | -6.59051097e+01 1.53669034e+01 -3.14409614e+01 12 -5.90272939e+01 -1.90891292e+01 2.15220312e+01 | -5.90272939e+01 -1.90891292e+01 2.15220312e+01 13 6.33059081e+01 -8.10430680e+00 3.49451934e+01 | 6.33059081e+01 -8.10430680e+00 3.49451934e+01 14 6.16264956e+01 1.18265325e+01 -2.50262632e+01 | 6.16264956e+01 1.18265325e+01 -2.50262632e+01 15 -6.59051097e+01 1.53669034e+01 -3.14409614e+01 | -6.59051097e+01 1.53669034e+01 -3.14409614e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTF (Configuration in file "config-Si-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)) = 35.924189806917916 2^p V(r_1,...,r_N) = 35.924189806917944 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 -3.82370518e+01 -1.03109788e+01 -3.93194827e+01 | -3.82370518e+01 -1.03109788e+01 -3.93194827e+01 1 2.29524045e+01 -1.58592680e+01 -3.08393593e+01 | 2.29524045e+01 -1.58592680e+01 -3.08393593e+01 2 3.57953285e+01 1.23400309e+01 4.52535550e+01 | 3.57953285e+01 1.23400309e+01 4.52535550e+01 3 -2.05106812e+01 1.38302159e+01 2.49052870e+01 | -2.05106812e+01 1.38302159e+01 2.49052870e+01 4 -3.82370518e+01 -1.03109788e+01 -3.93194827e+01 | -3.82370518e+01 -1.03109788e+01 -3.93194827e+01 5 2.29524045e+01 -1.58592680e+01 -3.08393593e+01 | 2.29524045e+01 -1.58592680e+01 -3.08393593e+01 6 3.57953285e+01 1.23400309e+01 4.52535550e+01 | 3.57953285e+01 1.23400309e+01 4.52535550e+01 7 -2.05106812e+01 1.38302159e+01 2.49052870e+01 | -2.05106812e+01 1.38302159e+01 2.49052870e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FFT (Configuration in file "config-Si-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)) = 48.74310655079447 2^p V(r_1,...,r_N) = 48.74310655079452 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 -2.53721139e+01 -4.18451971e+01 2.00461810e+01 | -2.53721139e+01 -4.18451971e+01 2.00461810e+01 1 3.21991216e+01 2.67829507e+01 2.15685335e+01 | 3.21991216e+01 2.67829507e+01 2.15685335e+01 2 3.04384618e+01 -2.62679902e+01 -5.15930018e+00 | 3.04384618e+01 -2.62679902e+01 -5.15930018e+00 3 -3.72654695e+01 4.13302366e+01 -3.64554143e+01 | -3.72654695e+01 4.13302366e+01 -3.64554143e+01 4 -2.53721139e+01 -4.18451971e+01 2.00461810e+01 | -2.53721139e+01 -4.18451971e+01 2.00461810e+01 5 3.21991216e+01 2.67829507e+01 2.15685335e+01 | 3.21991216e+01 2.67829507e+01 2.15685335e+01 6 3.04384618e+01 -2.62679902e+01 -5.15930018e+00 | 3.04384618e+01 -2.62679902e+01 -5.15930018e+00 7 -3.72654695e+01 4.13302366e+01 -3.64554143e+01 | -3.72654695e+01 4.13302366e+01 -3.64554143e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTT (Configuration in file "config-Ti-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)) = 347.537936997705 2^p V(r_1,...,r_N) = 347.53793699770836 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 -7.67517652e+00 -1.15909385e+01 -1.30443598e+01 | -7.67517652e+00 -1.15909385e+01 -1.30443598e+01 1 9.21413915e+00 1.53452913e+01 -2.51345510e+01 | 9.21413915e+00 1.53452913e+01 -2.51345510e+01 2 4.83235959e+00 -1.68856251e+01 1.68768719e+01 | 4.83235959e+00 -1.68856251e+01 1.68768719e+01 3 -6.37132223e+00 1.31312722e+01 2.13020389e+01 | -6.37132223e+00 1.31312722e+01 2.13020389e+01 4 -7.67517652e+00 -1.15909385e+01 -1.30443598e+01 | -7.67517652e+00 -1.15909385e+01 -1.30443598e+01 5 9.21413915e+00 1.53452913e+01 -2.51345510e+01 | 9.21413915e+00 1.53452913e+01 -2.51345510e+01 6 4.83235959e+00 -1.68856251e+01 1.68768719e+01 | 4.83235959e+00 -1.68856251e+01 1.68768719e+01 7 -6.37132223e+00 1.31312722e+01 2.13020389e+01 | -6.37132223e+00 1.31312722e+01 2.13020389e+01 8 -7.67517652e+00 -1.15909385e+01 -1.30443598e+01 | -7.67517652e+00 -1.15909385e+01 -1.30443598e+01 9 9.21413915e+00 1.53452913e+01 -2.51345510e+01 | 9.21413915e+00 1.53452913e+01 -2.51345510e+01 10 4.83235959e+00 -1.68856251e+01 1.68768719e+01 | 4.83235959e+00 -1.68856251e+01 1.68768719e+01 11 -6.37132223e+00 1.31312722e+01 2.13020389e+01 | -6.37132223e+00 1.31312722e+01 2.13020389e+01 12 -7.67517652e+00 -1.15909385e+01 -1.30443598e+01 | -7.67517652e+00 -1.15909385e+01 -1.30443598e+01 13 9.21413915e+00 1.53452913e+01 -2.51345510e+01 | 9.21413915e+00 1.53452913e+01 -2.51345510e+01 14 4.83235959e+00 -1.68856251e+01 1.68768719e+01 | 4.83235959e+00 -1.68856251e+01 1.68768719e+01 15 -6.37132223e+00 1.31312722e+01 2.13020389e+01 | -6.37132223e+00 1.31312722e+01 2.13020389e+01 16 -7.67517652e+00 -1.15909385e+01 -1.30443598e+01 | -7.67517652e+00 -1.15909385e+01 -1.30443598e+01 17 9.21413915e+00 1.53452913e+01 -2.51345510e+01 | 9.21413915e+00 1.53452913e+01 -2.51345510e+01 18 4.83235959e+00 -1.68856251e+01 1.68768719e+01 | 4.83235959e+00 -1.68856251e+01 1.68768719e+01 19 -6.37132223e+00 1.31312722e+01 2.13020389e+01 | -6.37132223e+00 1.31312722e+01 2.13020389e+01 20 -7.67517652e+00 -1.15909385e+01 -1.30443598e+01 | -7.67517652e+00 -1.15909385e+01 -1.30443598e+01 21 9.21413915e+00 1.53452913e+01 -2.51345510e+01 | 9.21413915e+00 1.53452913e+01 -2.51345510e+01 22 4.83235959e+00 -1.68856251e+01 1.68768719e+01 | 4.83235959e+00 -1.68856251e+01 1.68768719e+01 23 -6.37132223e+00 1.31312722e+01 2.13020389e+01 | -6.37132223e+00 1.31312722e+01 2.13020389e+01 24 -7.67517652e+00 -1.15909385e+01 -1.30443598e+01 | -7.67517652e+00 -1.15909385e+01 -1.30443598e+01 25 9.21413915e+00 1.53452913e+01 -2.51345510e+01 | 9.21413915e+00 1.53452913e+01 -2.51345510e+01 26 4.83235959e+00 -1.68856251e+01 1.68768719e+01 | 4.83235959e+00 -1.68856251e+01 1.68768719e+01 27 -6.37132223e+00 1.31312722e+01 2.13020389e+01 | -6.37132223e+00 1.31312722e+01 2.13020389e+01 28 -7.67517652e+00 -1.15909385e+01 -1.30443598e+01 | -7.67517652e+00 -1.15909385e+01 -1.30443598e+01 29 9.21413915e+00 1.53452913e+01 -2.51345510e+01 | 9.21413915e+00 1.53452913e+01 -2.51345510e+01 30 4.83235959e+00 -1.68856251e+01 1.68768719e+01 | 4.83235959e+00 -1.68856251e+01 1.68768719e+01 31 -6.37132223e+00 1.31312722e+01 2.13020389e+01 | -6.37132223e+00 1.31312722e+01 2.13020389e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTF (Configuration in file "config-Ti-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)) = 79.38470458479179 2^p V(r_1,...,r_N) = 79.38470458479182 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 1.09176060e+01 -7.42485031e+00 -2.51002320e+01 | 1.09176060e+01 -7.42485031e+00 -2.51002320e+01 1 -1.17883030e+01 7.54305883e+00 -2.81611564e+01 | -1.17883030e+01 7.54305883e+00 -2.81611564e+01 2 -1.31118730e+01 -8.63567124e+00 2.46721698e+01 | -1.31118730e+01 -8.63567124e+00 2.46721698e+01 3 1.39825699e+01 8.51746272e+00 2.85892186e+01 | 1.39825699e+01 8.51746272e+00 2.85892186e+01 4 1.09176060e+01 -7.42485031e+00 -2.51002320e+01 | 1.09176060e+01 -7.42485031e+00 -2.51002320e+01 5 -1.17883030e+01 7.54305883e+00 -2.81611564e+01 | -1.17883030e+01 7.54305883e+00 -2.81611564e+01 6 -1.31118730e+01 -8.63567124e+00 2.46721698e+01 | -1.31118730e+01 -8.63567124e+00 2.46721698e+01 7 1.39825699e+01 8.51746272e+00 2.85892186e+01 | 1.39825699e+01 8.51746272e+00 2.85892186e+01 8 1.09176060e+01 -7.42485031e+00 -2.51002320e+01 | 1.09176060e+01 -7.42485031e+00 -2.51002320e+01 9 -1.17883030e+01 7.54305883e+00 -2.81611564e+01 | -1.17883030e+01 7.54305883e+00 -2.81611564e+01 10 -1.31118730e+01 -8.63567124e+00 2.46721698e+01 | -1.31118730e+01 -8.63567124e+00 2.46721698e+01 11 1.39825699e+01 8.51746272e+00 2.85892186e+01 | 1.39825699e+01 8.51746272e+00 2.85892186e+01 12 1.09176060e+01 -7.42485031e+00 -2.51002320e+01 | 1.09176060e+01 -7.42485031e+00 -2.51002320e+01 13 -1.17883030e+01 7.54305883e+00 -2.81611564e+01 | -1.17883030e+01 7.54305883e+00 -2.81611564e+01 14 -1.31118730e+01 -8.63567124e+00 2.46721698e+01 | -1.31118730e+01 -8.63567124e+00 2.46721698e+01 15 1.39825699e+01 8.51746272e+00 2.85892186e+01 | 1.39825699e+01 8.51746272e+00 2.85892186e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFT (Configuration in file "config-Ti-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)) = 68.56962136152065 2^p V(r_1,...,r_N) = 68.56962136152084 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 -7.85824685e+00 -2.21929057e+01 4.12113820e+00 | -7.85824685e+00 -2.21929057e+01 4.12113820e+00 1 -6.18949587e+00 1.94668001e+01 -1.17859180e+01 | -6.18949587e+00 1.94668001e+01 -1.17859180e+01 2 1.07170147e+01 -1.80854137e+01 -5.27324664e+00 | 1.07170147e+01 -1.80854137e+01 -5.27324664e+00 3 3.33072801e+00 2.08115194e+01 1.29380265e+01 | 3.33072801e+00 2.08115194e+01 1.29380265e+01 4 -7.85824685e+00 -2.21929057e+01 4.12113820e+00 | -7.85824685e+00 -2.21929057e+01 4.12113820e+00 5 -6.18949587e+00 1.94668001e+01 -1.17859180e+01 | -6.18949587e+00 1.94668001e+01 -1.17859180e+01 6 1.07170147e+01 -1.80854137e+01 -5.27324664e+00 | 1.07170147e+01 -1.80854137e+01 -5.27324664e+00 7 3.33072801e+00 2.08115194e+01 1.29380265e+01 | 3.33072801e+00 2.08115194e+01 1.29380265e+01 8 -7.85824685e+00 -2.21929057e+01 4.12113820e+00 | -7.85824685e+00 -2.21929057e+01 4.12113820e+00 9 -6.18949587e+00 1.94668001e+01 -1.17859180e+01 | -6.18949587e+00 1.94668001e+01 -1.17859180e+01 10 1.07170147e+01 -1.80854137e+01 -5.27324664e+00 | 1.07170147e+01 -1.80854137e+01 -5.27324664e+00 11 3.33072801e+00 2.08115194e+01 1.29380265e+01 | 3.33072801e+00 2.08115194e+01 1.29380265e+01 12 -7.85824685e+00 -2.21929057e+01 4.12113820e+00 | -7.85824685e+00 -2.21929057e+01 4.12113820e+00 13 -6.18949587e+00 1.94668001e+01 -1.17859180e+01 | -6.18949587e+00 1.94668001e+01 -1.17859180e+01 14 1.07170147e+01 -1.80854137e+01 -5.27324664e+00 | 1.07170147e+01 -1.80854137e+01 -5.27324664e+00 15 3.33072801e+00 2.08115194e+01 1.29380265e+01 | 3.33072801e+00 2.08115194e+01 1.29380265e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFF (Configuration in file "config-Ti-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)) = 37.00192263040623 2^p V(r_1,...,r_N) = 37.00192263040628 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 7.26409926e+00 -2.36409857e+01 -2.08338075e+01 | 7.26409926e+00 -2.36409857e+01 -2.08338075e+01 1 3.88278908e-01 2.33125750e+01 -2.38063737e+01 | 3.88278908e-01 2.33125750e+01 -2.38063737e+01 2 7.35014496e+00 -2.72689615e+01 2.31205572e+01 | 7.35014496e+00 -2.72689615e+01 2.31205572e+01 3 -1.50025231e+01 2.75973722e+01 2.15196240e+01 | -1.50025231e+01 2.75973722e+01 2.15196240e+01 4 7.26409926e+00 -2.36409857e+01 -2.08338075e+01 | 7.26409926e+00 -2.36409857e+01 -2.08338075e+01 5 3.88278908e-01 2.33125750e+01 -2.38063737e+01 | 3.88278908e-01 2.33125750e+01 -2.38063737e+01 6 7.35014496e+00 -2.72689615e+01 2.31205572e+01 | 7.35014496e+00 -2.72689615e+01 2.31205572e+01 7 -1.50025231e+01 2.75973722e+01 2.15196240e+01 | -1.50025231e+01 2.75973722e+01 2.15196240e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTT (Configuration in file "config-Ti-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)) = 55.670395044197136 2^p V(r_1,...,r_N) = 55.670395044197036 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 -2.50685972e+01 1.21927583e+01 -4.66822362e+00 | -2.50685972e+01 1.21927583e+01 -4.66822362e+00 1 2.78128118e+01 -7.30380954e+00 -3.12839463e+00 | 2.78128118e+01 -7.30380954e+00 -3.12839463e+00 2 1.87802717e+01 2.07446404e+00 -2.04739570e+00 | 1.87802717e+01 2.07446404e+00 -2.04739570e+00 3 -2.15244863e+01 -6.96341281e+00 9.84401395e+00 | -2.15244863e+01 -6.96341281e+00 9.84401395e+00 4 -2.50685972e+01 1.21927583e+01 -4.66822362e+00 | -2.50685972e+01 1.21927583e+01 -4.66822362e+00 5 2.78128118e+01 -7.30380954e+00 -3.12839463e+00 | 2.78128118e+01 -7.30380954e+00 -3.12839463e+00 6 1.87802717e+01 2.07446404e+00 -2.04739570e+00 | 1.87802717e+01 2.07446404e+00 -2.04739570e+00 7 -2.15244863e+01 -6.96341281e+00 9.84401395e+00 | -2.15244863e+01 -6.96341281e+00 9.84401395e+00 8 -2.50685972e+01 1.21927583e+01 -4.66822362e+00 | -2.50685972e+01 1.21927583e+01 -4.66822362e+00 9 2.78128118e+01 -7.30380954e+00 -3.12839463e+00 | 2.78128118e+01 -7.30380954e+00 -3.12839463e+00 10 1.87802717e+01 2.07446404e+00 -2.04739570e+00 | 1.87802717e+01 2.07446404e+00 -2.04739570e+00 11 -2.15244863e+01 -6.96341281e+00 9.84401395e+00 | -2.15244863e+01 -6.96341281e+00 9.84401395e+00 12 -2.50685972e+01 1.21927583e+01 -4.66822362e+00 | -2.50685972e+01 1.21927583e+01 -4.66822362e+00 13 2.78128118e+01 -7.30380954e+00 -3.12839463e+00 | 2.78128118e+01 -7.30380954e+00 -3.12839463e+00 14 1.87802717e+01 2.07446404e+00 -2.04739570e+00 | 1.87802717e+01 2.07446404e+00 -2.04739570e+00 15 -2.15244863e+01 -6.96341281e+00 9.84401395e+00 | -2.15244863e+01 -6.96341281e+00 9.84401395e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTF (Configuration in file "config-Ti-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)) = 31.139067072898417 2^p V(r_1,...,r_N) = 31.139067072898456 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 -2.26639526e+01 1.00358637e+01 -2.56808633e+01 | -2.26639526e+01 1.00358637e+01 -2.56808633e+01 1 2.27419785e+01 -9.52783135e+00 -1.96274684e+01 | 2.27419785e+01 -9.52783135e+00 -1.96274684e+01 2 2.27037821e+01 1.36894158e+01 2.30137682e+01 | 2.27037821e+01 1.36894158e+01 2.30137682e+01 3 -2.27818079e+01 -1.41974481e+01 2.22945635e+01 | -2.27818079e+01 -1.41974481e+01 2.22945635e+01 4 -2.26639526e+01 1.00358637e+01 -2.56808633e+01 | -2.26639526e+01 1.00358637e+01 -2.56808633e+01 5 2.27419785e+01 -9.52783135e+00 -1.96274684e+01 | 2.27419785e+01 -9.52783135e+00 -1.96274684e+01 6 2.27037821e+01 1.36894158e+01 2.30137682e+01 | 2.27037821e+01 1.36894158e+01 2.30137682e+01 7 -2.27818079e+01 -1.41974481e+01 2.22945635e+01 | -2.27818079e+01 -1.41974481e+01 2.22945635e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FFT (Configuration in file "config-Ti-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)) = 9.894677456525617 2^p V(r_1,...,r_N) = 9.894677456525613 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 -1.82444755e+01 -1.43958472e+01 -9.37018195e+00 | -1.82444755e+01 -1.43958472e+01 -9.37018195e+00 1 1.53154215e+01 1.39404858e+01 -3.67323442e+00 | 1.53154215e+01 1.39404858e+01 -3.67323442e+00 2 1.90765718e+01 -1.46481846e+01 9.14907773e+00 | 1.90765718e+01 -1.46481846e+01 9.14907773e+00 3 -1.61475178e+01 1.51035460e+01 3.89433865e+00 | -1.61475178e+01 1.51035460e+01 3.89433865e+00 4 -1.82444755e+01 -1.43958472e+01 -9.37018195e+00 | -1.82444755e+01 -1.43958472e+01 -9.37018195e+00 5 1.53154215e+01 1.39404858e+01 -3.67323442e+00 | 1.53154215e+01 1.39404858e+01 -3.67323442e+00 6 1.90765718e+01 -1.46481846e+01 9.14907773e+00 | 1.90765718e+01 -1.46481846e+01 9.14907773e+00 7 -1.61475178e+01 1.51035460e+01 3.89433865e+00 | -1.61475178e+01 1.51035460e+01 3.89433865e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si Ti, PBC = TTT (Configuration in file "config-CSiTi-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)) = 140.5281651250216 2^p V(r_1,...,r_N) = 140.5281651250211 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 -3.95981240e+01 -2.33163895e+01 -1.43691214e+01 | -3.95981240e+01 -2.33163895e+01 -1.43691214e+01 1 4.56818306e+01 3.10791525e+01 -1.11931469e+01 | 4.56818306e+01 3.10791525e+01 -1.11931469e+01 2 4.95594522e+01 -1.38748681e+01 1.75676482e+01 | 4.95594522e+01 -1.38748681e+01 1.75676482e+01 3 -5.56431588e+01 6.11210509e+00 7.99462005e+00 | -5.56431588e+01 6.11210509e+00 7.99462005e+00 4 -3.95981240e+01 -2.33163895e+01 -1.43691214e+01 | -3.95981240e+01 -2.33163895e+01 -1.43691214e+01 5 4.56818306e+01 3.10791525e+01 -1.11931469e+01 | 4.56818306e+01 3.10791525e+01 -1.11931469e+01 6 4.95594522e+01 -1.38748681e+01 1.75676482e+01 | 4.95594522e+01 -1.38748681e+01 1.75676482e+01 7 -5.56431588e+01 6.11210509e+00 7.99462005e+00 | -5.56431588e+01 6.11210509e+00 7.99462005e+00 8 -3.95981240e+01 -2.33163895e+01 -1.43691214e+01 | -3.95981240e+01 -2.33163895e+01 -1.43691214e+01 9 4.56818306e+01 3.10791525e+01 -1.11931469e+01 | 4.56818306e+01 3.10791525e+01 -1.11931469e+01 10 4.95594522e+01 -1.38748681e+01 1.75676482e+01 | 4.95594522e+01 -1.38748681e+01 1.75676482e+01 11 -5.56431588e+01 6.11210509e+00 7.99462005e+00 | -5.56431588e+01 6.11210509e+00 7.99462005e+00 12 -3.95981240e+01 -2.33163895e+01 -1.43691214e+01 | -3.95981240e+01 -2.33163895e+01 -1.43691214e+01 13 4.56818306e+01 3.10791525e+01 -1.11931469e+01 | 4.56818306e+01 3.10791525e+01 -1.11931469e+01 14 4.95594522e+01 -1.38748681e+01 1.75676482e+01 | 4.95594522e+01 -1.38748681e+01 1.75676482e+01 15 -5.56431588e+01 6.11210509e+00 7.99462005e+00 | -5.56431588e+01 6.11210509e+00 7.99462005e+00 16 -3.95981240e+01 -2.33163895e+01 -1.43691214e+01 | -3.95981240e+01 -2.33163895e+01 -1.43691214e+01 17 4.56818306e+01 3.10791525e+01 -1.11931469e+01 | 4.56818306e+01 3.10791525e+01 -1.11931469e+01 18 4.95594522e+01 -1.38748681e+01 1.75676482e+01 | 4.95594522e+01 -1.38748681e+01 1.75676482e+01 19 -5.56431588e+01 6.11210509e+00 7.99462005e+00 | -5.56431588e+01 6.11210509e+00 7.99462005e+00 20 -3.95981240e+01 -2.33163895e+01 -1.43691214e+01 | -3.95981240e+01 -2.33163895e+01 -1.43691214e+01 21 4.56818306e+01 3.10791525e+01 -1.11931469e+01 | 4.56818306e+01 3.10791525e+01 -1.11931469e+01 22 4.95594522e+01 -1.38748681e+01 1.75676482e+01 | 4.95594522e+01 -1.38748681e+01 1.75676482e+01 23 -5.56431588e+01 6.11210509e+00 7.99462005e+00 | -5.56431588e+01 6.11210509e+00 7.99462005e+00 24 -3.95981240e+01 -2.33163895e+01 -1.43691214e+01 | -3.95981240e+01 -2.33163895e+01 -1.43691214e+01 25 4.56818306e+01 3.10791525e+01 -1.11931469e+01 | 4.56818306e+01 3.10791525e+01 -1.11931469e+01 26 4.95594522e+01 -1.38748681e+01 1.75676482e+01 | 4.95594522e+01 -1.38748681e+01 1.75676482e+01 27 -5.56431588e+01 6.11210509e+00 7.99462005e+00 | -5.56431588e+01 6.11210509e+00 7.99462005e+00 28 -3.95981240e+01 -2.33163895e+01 -1.43691214e+01 | -3.95981240e+01 -2.33163895e+01 -1.43691214e+01 29 4.56818306e+01 3.10791525e+01 -1.11931469e+01 | 4.56818306e+01 3.10791525e+01 -1.11931469e+01 30 4.95594522e+01 -1.38748681e+01 1.75676482e+01 | 4.95594522e+01 -1.38748681e+01 1.75676482e+01 31 -5.56431588e+01 6.11210509e+00 7.99462005e+00 | -5.56431588e+01 6.11210509e+00 7.99462005e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si Ti, PBC = TTF (Configuration in file "config-CSiTi-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)) = -7.8286086503790155 2^p V(r_1,...,r_N) = -7.828608650379058 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 -2.03360899e+01 2.00778955e+00 -3.35617812e+01 | -2.03360899e+01 2.00778955e+00 -3.35617812e+01 1 3.86392079e+01 2.29522495e+00 -3.52993904e+01 | 3.86392079e+01 2.29522495e+00 -3.52993904e+01 2 1.87886870e+01 -1.80575202e+01 3.05822762e+01 | 1.87886870e+01 -1.80575202e+01 3.05822762e+01 3 -3.70918050e+01 1.37545057e+01 3.82788954e+01 | -3.70918050e+01 1.37545057e+01 3.82788954e+01 4 -2.03360899e+01 2.00778955e+00 -3.35617812e+01 | -2.03360899e+01 2.00778955e+00 -3.35617812e+01 5 3.86392079e+01 2.29522495e+00 -3.52993904e+01 | 3.86392079e+01 2.29522495e+00 -3.52993904e+01 6 1.87886870e+01 -1.80575202e+01 3.05822762e+01 | 1.87886870e+01 -1.80575202e+01 3.05822762e+01 7 -3.70918050e+01 1.37545057e+01 3.82788954e+01 | -3.70918050e+01 1.37545057e+01 3.82788954e+01 8 -2.03360899e+01 2.00778955e+00 -3.35617812e+01 | -2.03360899e+01 2.00778955e+00 -3.35617812e+01 9 3.86392079e+01 2.29522495e+00 -3.52993904e+01 | 3.86392079e+01 2.29522495e+00 -3.52993904e+01 10 1.87886870e+01 -1.80575202e+01 3.05822762e+01 | 1.87886870e+01 -1.80575202e+01 3.05822762e+01 11 -3.70918050e+01 1.37545057e+01 3.82788954e+01 | -3.70918050e+01 1.37545057e+01 3.82788954e+01 12 -2.03360899e+01 2.00778955e+00 -3.35617812e+01 | -2.03360899e+01 2.00778955e+00 -3.35617812e+01 13 3.86392079e+01 2.29522495e+00 -3.52993904e+01 | 3.86392079e+01 2.29522495e+00 -3.52993904e+01 14 1.87886870e+01 -1.80575202e+01 3.05822762e+01 | 1.87886870e+01 -1.80575202e+01 3.05822762e+01 15 -3.70918050e+01 1.37545057e+01 3.82788954e+01 | -3.70918050e+01 1.37545057e+01 3.82788954e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si Ti, PBC = TFT (Configuration in file "config-CSiTi-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)) = 23.36892806682531 2^p V(r_1,...,r_N) = 23.368928066825337 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 2.07720411e+01 -2.97642822e+01 -6.47247058e+00 | 2.07720411e+01 -2.97642822e+01 -6.47247058e+00 1 -2.51791570e+01 4.64240383e+01 1.44884194e+01 | -2.51791570e+01 4.64240383e+01 1.44884194e+01 2 -2.33268841e+01 -4.97289714e+01 2.94276377e+01 | -2.33268841e+01 -4.97289714e+01 2.94276377e+01 3 2.77340000e+01 3.30692152e+01 -3.74435866e+01 | 2.77340000e+01 3.30692152e+01 -3.74435866e+01 4 2.07720411e+01 -2.97642822e+01 -6.47247058e+00 | 2.07720411e+01 -2.97642822e+01 -6.47247058e+00 5 -2.51791570e+01 4.64240383e+01 1.44884194e+01 | -2.51791570e+01 4.64240383e+01 1.44884194e+01 6 -2.33268841e+01 -4.97289714e+01 2.94276377e+01 | -2.33268841e+01 -4.97289714e+01 2.94276377e+01 7 2.77340000e+01 3.30692152e+01 -3.74435866e+01 | 2.77340000e+01 3.30692152e+01 -3.74435866e+01 8 2.07720411e+01 -2.97642822e+01 -6.47247058e+00 | 2.07720411e+01 -2.97642822e+01 -6.47247058e+00 9 -2.51791570e+01 4.64240383e+01 1.44884194e+01 | -2.51791570e+01 4.64240383e+01 1.44884194e+01 10 -2.33268841e+01 -4.97289714e+01 2.94276377e+01 | -2.33268841e+01 -4.97289714e+01 2.94276377e+01 11 2.77340000e+01 3.30692152e+01 -3.74435866e+01 | 2.77340000e+01 3.30692152e+01 -3.74435866e+01 12 2.07720411e+01 -2.97642822e+01 -6.47247058e+00 | 2.07720411e+01 -2.97642822e+01 -6.47247058e+00 13 -2.51791570e+01 4.64240383e+01 1.44884194e+01 | -2.51791570e+01 4.64240383e+01 1.44884194e+01 14 -2.33268841e+01 -4.97289714e+01 2.94276377e+01 | -2.33268841e+01 -4.97289714e+01 2.94276377e+01 15 2.77340000e+01 3.30692152e+01 -3.74435866e+01 | 2.77340000e+01 3.30692152e+01 -3.74435866e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si Ti, PBC = TFF (Configuration in file "config-CSiTi-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)) = -15.346305878239612 2^p V(r_1,...,r_N) = -15.346305878239605 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 7.20286775e+00 -2.49989479e+01 -1.69903068e+01 | 7.20286775e+00 -2.49989479e+01 -1.69903068e+01 1 -8.93459924e+00 1.05849567e+01 -2.48330641e+01 | -8.93459924e+00 1.05849567e+01 -2.48330641e+01 2 -3.80606004e+00 -2.11352593e+01 -1.66873861e+00 | -3.80606004e+00 -2.11352593e+01 -1.66873861e+00 3 5.53779153e+00 3.55492505e+01 4.34921095e+01 | 5.53779153e+00 3.55492505e+01 4.34921095e+01 4 7.20286775e+00 -2.49989479e+01 -1.69903068e+01 | 7.20286775e+00 -2.49989479e+01 -1.69903068e+01 5 -8.93459924e+00 1.05849567e+01 -2.48330641e+01 | -8.93459924e+00 1.05849567e+01 -2.48330641e+01 6 -3.80606004e+00 -2.11352593e+01 -1.66873861e+00 | -3.80606004e+00 -2.11352593e+01 -1.66873861e+00 7 5.53779153e+00 3.55492505e+01 4.34921095e+01 | 5.53779153e+00 3.55492505e+01 4.34921095e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si Ti, PBC = FTT (Configuration in file "config-CSiTi-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)) = 288.3044583299353 2^p V(r_1,...,r_N) = 288.3044583299356 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.73699902e+01 -6.20800375e+01 -3.23713808e+01 | -6.73699902e+01 -6.20800375e+01 -3.23713808e+01 1 4.07823228e+01 -1.05585133e+02 -1.55422145e+02 | 4.07823228e+01 -1.05585133e+02 -1.55422145e+02 2 9.61362583e+01 1.09322928e+02 1.69269227e+02 | 9.61362583e+01 1.09322928e+02 1.69269227e+02 3 -6.95485908e+01 5.83422422e+01 1.85242984e+01 | -6.95485908e+01 5.83422422e+01 1.85242984e+01 4 -6.73699902e+01 -6.20800375e+01 -3.23713808e+01 | -6.73699902e+01 -6.20800375e+01 -3.23713808e+01 5 4.07823228e+01 -1.05585133e+02 -1.55422145e+02 | 4.07823228e+01 -1.05585133e+02 -1.55422145e+02 6 9.61362583e+01 1.09322928e+02 1.69269227e+02 | 9.61362583e+01 1.09322928e+02 1.69269227e+02 7 -6.95485908e+01 5.83422422e+01 1.85242984e+01 | -6.95485908e+01 5.83422422e+01 1.85242984e+01 8 -6.73699902e+01 -6.20800375e+01 -3.23713808e+01 | -6.73699902e+01 -6.20800375e+01 -3.23713808e+01 9 4.07823228e+01 -1.05585133e+02 -1.55422145e+02 | 4.07823228e+01 -1.05585133e+02 -1.55422145e+02 10 9.61362583e+01 1.09322928e+02 1.69269227e+02 | 9.61362583e+01 1.09322928e+02 1.69269227e+02 11 -6.95485908e+01 5.83422422e+01 1.85242984e+01 | -6.95485908e+01 5.83422422e+01 1.85242984e+01 12 -6.73699902e+01 -6.20800375e+01 -3.23713808e+01 | -6.73699902e+01 -6.20800375e+01 -3.23713808e+01 13 4.07823228e+01 -1.05585133e+02 -1.55422145e+02 | 4.07823228e+01 -1.05585133e+02 -1.55422145e+02 14 9.61362583e+01 1.09322928e+02 1.69269227e+02 | 9.61362583e+01 1.09322928e+02 1.69269227e+02 15 -6.95485908e+01 5.83422422e+01 1.85242984e+01 | -6.95485908e+01 5.83422422e+01 1.85242984e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si Ti, PBC = FTF (Configuration in file "config-CSiTi-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)) = -23.730952986835177 2^p V(r_1,...,r_N) = -23.7309529868352 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 -4.33238625e+01 -2.81470422e+01 -8.54627299e+00 | -4.33238625e+01 -2.81470422e+01 -8.54627299e+00 1 8.93575369e+01 2.09657758e+01 -7.00618751e+01 | 8.93575369e+01 2.09657758e+01 -7.00618751e+01 2 1.17216253e+01 -2.52063024e+00 1.26996878e+01 | 1.17216253e+01 -2.52063024e+00 1.26996878e+01 3 -5.77552997e+01 9.70189663e+00 6.59084603e+01 | -5.77552997e+01 9.70189663e+00 6.59084603e+01 4 -4.33238625e+01 -2.81470422e+01 -8.54627299e+00 | -4.33238625e+01 -2.81470422e+01 -8.54627299e+00 5 8.93575369e+01 2.09657758e+01 -7.00618751e+01 | 8.93575369e+01 2.09657758e+01 -7.00618751e+01 6 1.17216253e+01 -2.52063024e+00 1.26996878e+01 | 1.17216253e+01 -2.52063024e+00 1.26996878e+01 7 -5.77552997e+01 9.70189663e+00 6.59084603e+01 | -5.77552997e+01 9.70189663e+00 6.59084603e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si Ti, PBC = FFT (Configuration in file "config-CSiTi-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)) = -17.820700306744868 2^p V(r_1,...,r_N) = -17.820700306744882 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 -5.93970114e+01 -5.05488344e+01 9.06975234e+00 | -5.93970114e+01 -5.05488344e+01 9.06975234e+00 1 4.94491109e+01 5.15312834e+01 2.26379781e+01 | 4.94491109e+01 5.15312834e+01 2.26379781e+01 2 2.26921650e+01 -1.82107700e+01 -2.20157142e+01 | 2.26921650e+01 -1.82107700e+01 -2.20157142e+01 3 -1.27442645e+01 1.72283210e+01 -9.69201623e+00 | -1.27442645e+01 1.72283210e+01 -9.69201623e+00 4 -5.93970114e+01 -5.05488344e+01 9.06975234e+00 | -5.93970114e+01 -5.05488344e+01 9.06975234e+00 5 4.94491109e+01 5.15312834e+01 2.26379781e+01 | 4.94491109e+01 5.15312834e+01 2.26379781e+01 6 2.26921650e+01 -1.82107700e+01 -2.20157142e+01 | 2.26921650e+01 -1.82107700e+01 -2.20157142e+01 7 -1.27442645e+01 1.72283210e+01 -9.69201623e+00 | -1.27442645e+01 1.72283210e+01 -9.69201623e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.