!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ErhartAlbe_2005_SiC__MO_903987585848_005 Supported species : C Si 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)) = -83.03554518205235 2^p V(r_1,...,r_N) = -83.03554518205233 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 1.48718445e+00 -4.20142231e+00 5.30640121e+00 | 1.48718445e+00 -4.20142231e+00 5.30640121e+00 1 2.35242836e+00 -1.69589545e+00 -1.10500602e+01 | 2.35242836e+00 -1.69589545e+00 -1.10500602e+01 2 -3.70374643e+00 -3.51204587e+00 8.89145425e+00 | -3.70374643e+00 -3.51204587e+00 8.89145425e+00 3 -1.35866381e-01 9.40936364e+00 -3.14779528e+00 | -1.35866381e-01 9.40936364e+00 -3.14779528e+00 4 1.48718445e+00 -4.20142231e+00 5.30640121e+00 | 1.48718445e+00 -4.20142231e+00 5.30640121e+00 5 2.35242836e+00 -1.69589545e+00 -1.10500602e+01 | 2.35242836e+00 -1.69589545e+00 -1.10500602e+01 6 -3.70374643e+00 -3.51204587e+00 8.89145425e+00 | -3.70374643e+00 -3.51204587e+00 8.89145425e+00 7 -1.35866381e-01 9.40936364e+00 -3.14779528e+00 | -1.35866381e-01 9.40936364e+00 -3.14779528e+00 8 1.48718445e+00 -4.20142231e+00 5.30640121e+00 | 1.48718445e+00 -4.20142231e+00 5.30640121e+00 9 2.35242836e+00 -1.69589545e+00 -1.10500602e+01 | 2.35242836e+00 -1.69589545e+00 -1.10500602e+01 10 -3.70374643e+00 -3.51204587e+00 8.89145425e+00 | -3.70374643e+00 -3.51204587e+00 8.89145425e+00 11 -1.35866381e-01 9.40936364e+00 -3.14779528e+00 | -1.35866381e-01 9.40936364e+00 -3.14779528e+00 12 1.48718445e+00 -4.20142231e+00 5.30640121e+00 | 1.48718445e+00 -4.20142231e+00 5.30640121e+00 13 2.35242836e+00 -1.69589545e+00 -1.10500602e+01 | 2.35242836e+00 -1.69589545e+00 -1.10500602e+01 14 -3.70374643e+00 -3.51204587e+00 8.89145425e+00 | -3.70374643e+00 -3.51204587e+00 8.89145425e+00 15 -1.35866381e-01 9.40936364e+00 -3.14779528e+00 | -1.35866381e-01 9.40936364e+00 -3.14779528e+00 16 1.48718445e+00 -4.20142231e+00 5.30640121e+00 | 1.48718445e+00 -4.20142231e+00 5.30640121e+00 17 2.35242836e+00 -1.69589545e+00 -1.10500602e+01 | 2.35242836e+00 -1.69589545e+00 -1.10500602e+01 18 -3.70374643e+00 -3.51204587e+00 8.89145425e+00 | -3.70374643e+00 -3.51204587e+00 8.89145425e+00 19 -1.35866381e-01 9.40936364e+00 -3.14779528e+00 | -1.35866381e-01 9.40936364e+00 -3.14779528e+00 20 1.48718445e+00 -4.20142231e+00 5.30640121e+00 | 1.48718445e+00 -4.20142231e+00 5.30640121e+00 21 2.35242836e+00 -1.69589545e+00 -1.10500602e+01 | 2.35242836e+00 -1.69589545e+00 -1.10500602e+01 22 -3.70374643e+00 -3.51204587e+00 8.89145425e+00 | -3.70374643e+00 -3.51204587e+00 8.89145425e+00 23 -1.35866381e-01 9.40936364e+00 -3.14779528e+00 | -1.35866381e-01 9.40936364e+00 -3.14779528e+00 24 1.48718445e+00 -4.20142231e+00 5.30640121e+00 | 1.48718445e+00 -4.20142231e+00 5.30640121e+00 25 2.35242836e+00 -1.69589545e+00 -1.10500602e+01 | 2.35242836e+00 -1.69589545e+00 -1.10500602e+01 26 -3.70374643e+00 -3.51204587e+00 8.89145425e+00 | -3.70374643e+00 -3.51204587e+00 8.89145425e+00 27 -1.35866381e-01 9.40936364e+00 -3.14779528e+00 | -1.35866381e-01 9.40936364e+00 -3.14779528e+00 28 1.48718445e+00 -4.20142231e+00 5.30640121e+00 | 1.48718445e+00 -4.20142231e+00 5.30640121e+00 29 2.35242836e+00 -1.69589545e+00 -1.10500602e+01 | 2.35242836e+00 -1.69589545e+00 -1.10500602e+01 30 -3.70374643e+00 -3.51204587e+00 8.89145425e+00 | -3.70374643e+00 -3.51204587e+00 8.89145425e+00 31 -1.35866381e-01 9.40936364e+00 -3.14779528e+00 | -1.35866381e-01 9.40936364e+00 -3.14779528e+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)) = -34.841959045089396 2^p V(r_1,...,r_N) = -34.84195904508941 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 -6.11430024e+00 -3.31288632e+00 -1.03893660e+01 | -6.11430024e+00 -3.31288632e+00 -1.03893660e+01 1 -5.82353548e-01 -4.86599857e+00 9.00324912e+00 | -5.82353548e-01 -4.86599857e+00 9.00324912e+00 2 1.20896322e+01 -4.32732873e+00 1.75617378e+00 | 1.20896322e+01 -4.32732873e+00 1.75617378e+00 3 -5.39297842e+00 1.25062136e+01 -3.70056890e-01 | -5.39297842e+00 1.25062136e+01 -3.70056890e-01 4 -6.11430024e+00 -3.31288632e+00 -1.03893660e+01 | -6.11430024e+00 -3.31288632e+00 -1.03893660e+01 5 -5.82353548e-01 -4.86599857e+00 9.00324912e+00 | -5.82353548e-01 -4.86599857e+00 9.00324912e+00 6 1.20896322e+01 -4.32732873e+00 1.75617378e+00 | 1.20896322e+01 -4.32732873e+00 1.75617378e+00 7 -5.39297842e+00 1.25062136e+01 -3.70056890e-01 | -5.39297842e+00 1.25062136e+01 -3.70056890e-01 8 -6.11430024e+00 -3.31288632e+00 -1.03893660e+01 | -6.11430024e+00 -3.31288632e+00 -1.03893660e+01 9 -5.82353548e-01 -4.86599857e+00 9.00324912e+00 | -5.82353548e-01 -4.86599857e+00 9.00324912e+00 10 1.20896322e+01 -4.32732873e+00 1.75617378e+00 | 1.20896322e+01 -4.32732873e+00 1.75617378e+00 11 -5.39297842e+00 1.25062136e+01 -3.70056890e-01 | -5.39297842e+00 1.25062136e+01 -3.70056890e-01 12 -6.11430024e+00 -3.31288632e+00 -1.03893660e+01 | -6.11430024e+00 -3.31288632e+00 -1.03893660e+01 13 -5.82353548e-01 -4.86599857e+00 9.00324912e+00 | -5.82353548e-01 -4.86599857e+00 9.00324912e+00 14 1.20896322e+01 -4.32732873e+00 1.75617378e+00 | 1.20896322e+01 -4.32732873e+00 1.75617378e+00 15 -5.39297842e+00 1.25062136e+01 -3.70056890e-01 | -5.39297842e+00 1.25062136e+01 -3.70056890e-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)) = -32.9900593094803 2^p V(r_1,...,r_N) = -32.99005930948029 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 3.84763902e+00 -5.13937657e-01 3.14805916e+00 | 3.84763902e+00 -5.13937657e-01 3.14805916e+00 1 2.06493212e+00 2.76632169e+00 -3.16676330e+00 | 2.06493212e+00 2.76632169e+00 -3.16676330e+00 2 -4.58530971e+00 -3.50036233e+00 -3.17697414e+00 | -4.58530971e+00 -3.50036233e+00 -3.17697414e+00 3 -1.32726143e+00 1.24797830e+00 3.19567829e+00 | -1.32726143e+00 1.24797830e+00 3.19567829e+00 4 3.84763902e+00 -5.13937657e-01 3.14805916e+00 | 3.84763902e+00 -5.13937657e-01 3.14805916e+00 5 2.06493212e+00 2.76632169e+00 -3.16676330e+00 | 2.06493212e+00 2.76632169e+00 -3.16676330e+00 6 -4.58530971e+00 -3.50036233e+00 -3.17697414e+00 | -4.58530971e+00 -3.50036233e+00 -3.17697414e+00 7 -1.32726143e+00 1.24797830e+00 3.19567829e+00 | -1.32726143e+00 1.24797830e+00 3.19567829e+00 8 3.84763902e+00 -5.13937657e-01 3.14805916e+00 | 3.84763902e+00 -5.13937657e-01 3.14805916e+00 9 2.06493212e+00 2.76632169e+00 -3.16676330e+00 | 2.06493212e+00 2.76632169e+00 -3.16676330e+00 10 -4.58530971e+00 -3.50036233e+00 -3.17697414e+00 | -4.58530971e+00 -3.50036233e+00 -3.17697414e+00 11 -1.32726143e+00 1.24797830e+00 3.19567829e+00 | -1.32726143e+00 1.24797830e+00 3.19567829e+00 12 3.84763902e+00 -5.13937657e-01 3.14805916e+00 | 3.84763902e+00 -5.13937657e-01 3.14805916e+00 13 2.06493212e+00 2.76632169e+00 -3.16676330e+00 | 2.06493212e+00 2.76632169e+00 -3.16676330e+00 14 -4.58530971e+00 -3.50036233e+00 -3.17697414e+00 | -4.58530971e+00 -3.50036233e+00 -3.17697414e+00 15 -1.32726143e+00 1.24797830e+00 3.19567829e+00 | -1.32726143e+00 1.24797830e+00 3.19567829e+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)) = -17.495850050635067 2^p V(r_1,...,r_N) = -17.495850050635067 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 3.04659783e+00 7.87580814e+00 -1.84477903e+00 | 3.04659783e+00 7.87580814e+00 -1.84477903e+00 1 -4.32156567e+00 -4.07388952e+00 -5.20987634e+00 | -4.32156567e+00 -4.07388952e+00 -5.20987634e+00 2 -4.91892381e+00 1.55087519e+00 5.18031275e+00 | -4.91892381e+00 1.55087519e+00 5.18031275e+00 3 6.19389164e+00 -5.35279381e+00 1.87434262e+00 | 6.19389164e+00 -5.35279381e+00 1.87434262e+00 4 3.04659783e+00 7.87580814e+00 -1.84477903e+00 | 3.04659783e+00 7.87580814e+00 -1.84477903e+00 5 -4.32156567e+00 -4.07388952e+00 -5.20987634e+00 | -4.32156567e+00 -4.07388952e+00 -5.20987634e+00 6 -4.91892381e+00 1.55087519e+00 5.18031275e+00 | -4.91892381e+00 1.55087519e+00 5.18031275e+00 7 6.19389164e+00 -5.35279381e+00 1.87434262e+00 | 6.19389164e+00 -5.35279381e+00 1.87434262e+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)) = -43.891372733014784 2^p V(r_1,...,r_N) = -43.89137273301475 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 3.25228069e+00 1.67211346e+00 6.61803609e+00 | 3.25228069e+00 1.67211346e+00 6.61803609e+00 1 -2.86444721e+00 1.81276344e+00 -6.36160771e+00 | -2.86444721e+00 1.81276344e+00 -6.36160771e+00 2 9.33406094e+00 5.17655552e+00 5.54384483e-01 | 9.33406094e+00 5.17655552e+00 5.54384483e-01 3 -9.72189442e+00 -8.66143242e+00 -8.10812863e-01 | -9.72189442e+00 -8.66143242e+00 -8.10812863e-01 4 3.25228069e+00 1.67211346e+00 6.61803609e+00 | 3.25228069e+00 1.67211346e+00 6.61803609e+00 5 -2.86444721e+00 1.81276344e+00 -6.36160771e+00 | -2.86444721e+00 1.81276344e+00 -6.36160771e+00 6 9.33406094e+00 5.17655552e+00 5.54384483e-01 | 9.33406094e+00 5.17655552e+00 5.54384483e-01 7 -9.72189442e+00 -8.66143242e+00 -8.10812863e-01 | -9.72189442e+00 -8.66143242e+00 -8.10812863e-01 8 3.25228069e+00 1.67211346e+00 6.61803609e+00 | 3.25228069e+00 1.67211346e+00 6.61803609e+00 9 -2.86444721e+00 1.81276344e+00 -6.36160771e+00 | -2.86444721e+00 1.81276344e+00 -6.36160771e+00 10 9.33406094e+00 5.17655552e+00 5.54384483e-01 | 9.33406094e+00 5.17655552e+00 5.54384483e-01 11 -9.72189442e+00 -8.66143242e+00 -8.10812863e-01 | -9.72189442e+00 -8.66143242e+00 -8.10812863e-01 12 3.25228069e+00 1.67211346e+00 6.61803609e+00 | 3.25228069e+00 1.67211346e+00 6.61803609e+00 13 -2.86444721e+00 1.81276344e+00 -6.36160771e+00 | -2.86444721e+00 1.81276344e+00 -6.36160771e+00 14 9.33406094e+00 5.17655552e+00 5.54384483e-01 | 9.33406094e+00 5.17655552e+00 5.54384483e-01 15 -9.72189442e+00 -8.66143242e+00 -8.10812863e-01 | -9.72189442e+00 -8.66143242e+00 -8.10812863e-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)) = -15.235376684778789 2^p V(r_1,...,r_N) = -15.235376684778792 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 -1.85839703e-01 -3.16554413e+00 -3.77950565e+00 | -1.85839703e-01 -3.16554413e+00 -3.77950565e+00 1 -3.30501610e-01 3.64486254e+00 -1.51764528e+00 | -3.30501610e-01 3.64486254e+00 -1.51764528e+00 2 1.47298093e+00 -1.91350465e+00 2.04683390e+00 | 1.47298093e+00 -1.91350465e+00 2.04683390e+00 3 -9.56639622e-01 1.43418624e+00 3.25031703e+00 | -9.56639622e-01 1.43418624e+00 3.25031703e+00 4 -1.85839703e-01 -3.16554413e+00 -3.77950565e+00 | -1.85839703e-01 -3.16554413e+00 -3.77950565e+00 5 -3.30501610e-01 3.64486254e+00 -1.51764528e+00 | -3.30501610e-01 3.64486254e+00 -1.51764528e+00 6 1.47298093e+00 -1.91350465e+00 2.04683390e+00 | 1.47298093e+00 -1.91350465e+00 2.04683390e+00 7 -9.56639622e-01 1.43418624e+00 3.25031703e+00 | -9.56639622e-01 1.43418624e+00 3.25031703e+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)) = -11.240316281650022 2^p V(r_1,...,r_N) = -11.24031628165002 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 -8.01003671e-01 -2.27982840e+00 -3.49728478e+00 | -8.01003671e-01 -2.27982840e+00 -3.49728478e+00 1 4.32788976e+00 1.15622777e+00 -3.67290559e+00 | 4.32788976e+00 1.15622777e+00 -3.67290559e+00 2 9.27813914e-01 -1.07406851e+00 2.63786507e+00 | 9.27813914e-01 -1.07406851e+00 2.63786507e+00 3 -4.45470000e+00 2.19766914e+00 4.53232530e+00 | -4.45470000e+00 2.19766914e+00 4.53232530e+00 4 -8.01003671e-01 -2.27982840e+00 -3.49728478e+00 | -8.01003671e-01 -2.27982840e+00 -3.49728478e+00 5 4.32788976e+00 1.15622777e+00 -3.67290559e+00 | 4.32788976e+00 1.15622777e+00 -3.67290559e+00 6 9.27813914e-01 -1.07406851e+00 2.63786507e+00 | 9.27813914e-01 -1.07406851e+00 2.63786507e+00 7 -4.45470000e+00 2.19766914e+00 4.53232530e+00 | -4.45470000e+00 2.19766914e+00 4.53232530e+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)) = 360.69918017665594 2^p V(r_1,...,r_N) = 360.69918017665566 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 -1.75194546e+00 -3.87864189e+00 -1.05146573e+01 | -1.75194546e+00 -3.87864189e+00 -1.05146573e+01 1 1.20714045e+01 5.64078708e+00 8.64164676e+00 | 1.20714045e+01 5.64078708e+00 8.64164676e+00 2 3.48831845e+01 3.31982273e+01 -3.14153508e-01 | 3.48831845e+01 3.31982273e+01 -3.14153508e-01 3 -4.52026435e+01 -3.49603725e+01 2.18716402e+00 | -4.52026435e+01 -3.49603725e+01 2.18716402e+00 4 -1.75194546e+00 -3.87864189e+00 -1.05146573e+01 | -1.75194546e+00 -3.87864189e+00 -1.05146573e+01 5 1.20714045e+01 5.64078708e+00 8.64164676e+00 | 1.20714045e+01 5.64078708e+00 8.64164676e+00 6 3.48831845e+01 3.31982273e+01 -3.14153508e-01 | 3.48831845e+01 3.31982273e+01 -3.14153508e-01 7 -4.52026435e+01 -3.49603725e+01 2.18716402e+00 | -4.52026435e+01 -3.49603725e+01 2.18716402e+00 8 -1.75194546e+00 -3.87864189e+00 -1.05146573e+01 | -1.75194546e+00 -3.87864189e+00 -1.05146573e+01 9 1.20714045e+01 5.64078708e+00 8.64164676e+00 | 1.20714045e+01 5.64078708e+00 8.64164676e+00 10 3.48831845e+01 3.31982273e+01 -3.14153508e-01 | 3.48831845e+01 3.31982273e+01 -3.14153508e-01 11 -4.52026435e+01 -3.49603725e+01 2.18716402e+00 | -4.52026435e+01 -3.49603725e+01 2.18716402e+00 12 -1.75194546e+00 -3.87864189e+00 -1.05146573e+01 | -1.75194546e+00 -3.87864189e+00 -1.05146573e+01 13 1.20714045e+01 5.64078708e+00 8.64164676e+00 | 1.20714045e+01 5.64078708e+00 8.64164676e+00 14 3.48831845e+01 3.31982273e+01 -3.14153508e-01 | 3.48831845e+01 3.31982273e+01 -3.14153508e-01 15 -4.52026435e+01 -3.49603725e+01 2.18716402e+00 | -4.52026435e+01 -3.49603725e+01 2.18716402e+00 16 -1.75194546e+00 -3.87864189e+00 -1.05146573e+01 | -1.75194546e+00 -3.87864189e+00 -1.05146573e+01 17 1.20714045e+01 5.64078708e+00 8.64164676e+00 | 1.20714045e+01 5.64078708e+00 8.64164676e+00 18 3.48831845e+01 3.31982273e+01 -3.14153508e-01 | 3.48831845e+01 3.31982273e+01 -3.14153508e-01 19 -4.52026435e+01 -3.49603725e+01 2.18716402e+00 | -4.52026435e+01 -3.49603725e+01 2.18716402e+00 20 -1.75194546e+00 -3.87864189e+00 -1.05146573e+01 | -1.75194546e+00 -3.87864189e+00 -1.05146573e+01 21 1.20714045e+01 5.64078708e+00 8.64164676e+00 | 1.20714045e+01 5.64078708e+00 8.64164676e+00 22 3.48831845e+01 3.31982273e+01 -3.14153508e-01 | 3.48831845e+01 3.31982273e+01 -3.14153508e-01 23 -4.52026435e+01 -3.49603725e+01 2.18716402e+00 | -4.52026435e+01 -3.49603725e+01 2.18716402e+00 24 -1.75194546e+00 -3.87864189e+00 -1.05146573e+01 | -1.75194546e+00 -3.87864189e+00 -1.05146573e+01 25 1.20714045e+01 5.64078708e+00 8.64164676e+00 | 1.20714045e+01 5.64078708e+00 8.64164676e+00 26 3.48831845e+01 3.31982273e+01 -3.14153508e-01 | 3.48831845e+01 3.31982273e+01 -3.14153508e-01 27 -4.52026435e+01 -3.49603725e+01 2.18716402e+00 | -4.52026435e+01 -3.49603725e+01 2.18716402e+00 28 -1.75194546e+00 -3.87864189e+00 -1.05146573e+01 | -1.75194546e+00 -3.87864189e+00 -1.05146573e+01 29 1.20714045e+01 5.64078708e+00 8.64164676e+00 | 1.20714045e+01 5.64078708e+00 8.64164676e+00 30 3.48831845e+01 3.31982273e+01 -3.14153508e-01 | 3.48831845e+01 3.31982273e+01 -3.14153508e-01 31 -4.52026435e+01 -3.49603725e+01 2.18716402e+00 | -4.52026435e+01 -3.49603725e+01 2.18716402e+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)) = 134.39796833657726 2^p V(r_1,...,r_N) = 134.39796833657732 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 -1.74498271e+01 -3.01550678e+01 -3.76640092e+01 | -1.74498271e+01 -3.01550678e+01 -3.76640092e+01 1 2.18819725e+01 3.74008147e+01 -4.22806268e+01 | 2.18819725e+01 3.74008147e+01 -4.22806268e+01 2 1.07209440e+01 -1.15177838e+01 4.31446567e+01 | 1.07209440e+01 -1.15177838e+01 4.31446567e+01 3 -1.51530895e+01 4.27203681e+00 3.67999793e+01 | -1.51530895e+01 4.27203681e+00 3.67999793e+01 4 -1.74498271e+01 -3.01550678e+01 -3.76640092e+01 | -1.74498271e+01 -3.01550678e+01 -3.76640092e+01 5 2.18819725e+01 3.74008147e+01 -4.22806268e+01 | 2.18819725e+01 3.74008147e+01 -4.22806268e+01 6 1.07209440e+01 -1.15177838e+01 4.31446567e+01 | 1.07209440e+01 -1.15177838e+01 4.31446567e+01 7 -1.51530895e+01 4.27203681e+00 3.67999793e+01 | -1.51530895e+01 4.27203681e+00 3.67999793e+01 8 -1.74498271e+01 -3.01550678e+01 -3.76640092e+01 | -1.74498271e+01 -3.01550678e+01 -3.76640092e+01 9 2.18819725e+01 3.74008147e+01 -4.22806268e+01 | 2.18819725e+01 3.74008147e+01 -4.22806268e+01 10 1.07209440e+01 -1.15177838e+01 4.31446567e+01 | 1.07209440e+01 -1.15177838e+01 4.31446567e+01 11 -1.51530895e+01 4.27203681e+00 3.67999793e+01 | -1.51530895e+01 4.27203681e+00 3.67999793e+01 12 -1.74498271e+01 -3.01550678e+01 -3.76640092e+01 | -1.74498271e+01 -3.01550678e+01 -3.76640092e+01 13 2.18819725e+01 3.74008147e+01 -4.22806268e+01 | 2.18819725e+01 3.74008147e+01 -4.22806268e+01 14 1.07209440e+01 -1.15177838e+01 4.31446567e+01 | 1.07209440e+01 -1.15177838e+01 4.31446567e+01 15 -1.51530895e+01 4.27203681e+00 3.67999793e+01 | -1.51530895e+01 4.27203681e+00 3.67999793e+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)) = 94.03946734796232 2^p V(r_1,...,r_N) = 94.0394673479623 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 9.90625377e+00 -3.46620101e+01 -8.96868065e+00 | 9.90625377e+00 -3.46620101e+01 -8.96868065e+00 1 -1.95057648e+01 4.10174475e+01 3.36067082e+00 | -1.95057648e+01 4.10174475e+01 3.36067082e+00 2 -7.16103086e+00 -3.62729135e+01 -8.33587628e+00 | -7.16103086e+00 -3.62729135e+01 -8.33587628e+00 3 1.67605419e+01 2.99174761e+01 1.39438861e+01 | 1.67605419e+01 2.99174761e+01 1.39438861e+01 4 9.90625377e+00 -3.46620101e+01 -8.96868065e+00 | 9.90625377e+00 -3.46620101e+01 -8.96868065e+00 5 -1.95057648e+01 4.10174475e+01 3.36067082e+00 | -1.95057648e+01 4.10174475e+01 3.36067082e+00 6 -7.16103086e+00 -3.62729135e+01 -8.33587628e+00 | -7.16103086e+00 -3.62729135e+01 -8.33587628e+00 7 1.67605419e+01 2.99174761e+01 1.39438861e+01 | 1.67605419e+01 2.99174761e+01 1.39438861e+01 8 9.90625377e+00 -3.46620101e+01 -8.96868065e+00 | 9.90625377e+00 -3.46620101e+01 -8.96868065e+00 9 -1.95057648e+01 4.10174475e+01 3.36067082e+00 | -1.95057648e+01 4.10174475e+01 3.36067082e+00 10 -7.16103086e+00 -3.62729135e+01 -8.33587628e+00 | -7.16103086e+00 -3.62729135e+01 -8.33587628e+00 11 1.67605419e+01 2.99174761e+01 1.39438861e+01 | 1.67605419e+01 2.99174761e+01 1.39438861e+01 12 9.90625377e+00 -3.46620101e+01 -8.96868065e+00 | 9.90625377e+00 -3.46620101e+01 -8.96868065e+00 13 -1.95057648e+01 4.10174475e+01 3.36067082e+00 | -1.95057648e+01 4.10174475e+01 3.36067082e+00 14 -7.16103086e+00 -3.62729135e+01 -8.33587628e+00 | -7.16103086e+00 -3.62729135e+01 -8.33587628e+00 15 1.67605419e+01 2.99174761e+01 1.39438861e+01 | 1.67605419e+01 2.99174761e+01 1.39438861e+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)) = 1.598333657216073 2^p V(r_1,...,r_N) = 1.5983336572160702 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 8.81931303e+00 -1.68088052e+01 -1.71583771e+01 | 8.81931303e+00 -1.68088052e+01 -1.71583771e+01 1 -8.53774945e+00 1.48401859e+01 -9.30024889e+00 | -8.53774945e+00 1.48401859e+01 -9.30024889e+00 2 3.02355539e+00 -1.89806150e+01 1.09626129e+01 | 3.02355539e+00 -1.89806150e+01 1.09626129e+01 3 -3.30511897e+00 2.09492343e+01 1.54960131e+01 | -3.30511897e+00 2.09492343e+01 1.54960131e+01 4 8.81931303e+00 -1.68088052e+01 -1.71583771e+01 | 8.81931303e+00 -1.68088052e+01 -1.71583771e+01 5 -8.53774945e+00 1.48401859e+01 -9.30024889e+00 | -8.53774945e+00 1.48401859e+01 -9.30024889e+00 6 3.02355539e+00 -1.89806150e+01 1.09626129e+01 | 3.02355539e+00 -1.89806150e+01 1.09626129e+01 7 -3.30511897e+00 2.09492343e+01 1.54960131e+01 | -3.30511897e+00 2.09492343e+01 1.54960131e+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)) = 184.2884854336171 2^p V(r_1,...,r_N) = 184.28848543361698 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 -4.41650274e+01 -1.93342347e+01 2.68222702e+01 | -4.41650274e+01 -1.93342347e+01 2.68222702e+01 1 4.85820718e+01 1.52060853e+01 2.56164493e+01 | 4.85820718e+01 1.52060853e+01 2.56164493e+01 2 6.19150405e+01 -3.86038936e+01 -2.84113551e+01 | 6.19150405e+01 -3.86038936e+01 -2.84113551e+01 3 -6.63320848e+01 4.27320430e+01 -2.40273644e+01 | -6.63320848e+01 4.27320430e+01 -2.40273644e+01 4 -4.41650274e+01 -1.93342347e+01 2.68222702e+01 | -4.41650274e+01 -1.93342347e+01 2.68222702e+01 5 4.85820718e+01 1.52060853e+01 2.56164493e+01 | 4.85820718e+01 1.52060853e+01 2.56164493e+01 6 6.19150405e+01 -3.86038936e+01 -2.84113551e+01 | 6.19150405e+01 -3.86038936e+01 -2.84113551e+01 7 -6.63320848e+01 4.27320430e+01 -2.40273644e+01 | -6.63320848e+01 4.27320430e+01 -2.40273644e+01 8 -4.41650274e+01 -1.93342347e+01 2.68222702e+01 | -4.41650274e+01 -1.93342347e+01 2.68222702e+01 9 4.85820718e+01 1.52060853e+01 2.56164493e+01 | 4.85820718e+01 1.52060853e+01 2.56164493e+01 10 6.19150405e+01 -3.86038936e+01 -2.84113551e+01 | 6.19150405e+01 -3.86038936e+01 -2.84113551e+01 11 -6.63320848e+01 4.27320430e+01 -2.40273644e+01 | -6.63320848e+01 4.27320430e+01 -2.40273644e+01 12 -4.41650274e+01 -1.93342347e+01 2.68222702e+01 | -4.41650274e+01 -1.93342347e+01 2.68222702e+01 13 4.85820718e+01 1.52060853e+01 2.56164493e+01 | 4.85820718e+01 1.52060853e+01 2.56164493e+01 14 6.19150405e+01 -3.86038936e+01 -2.84113551e+01 | 6.19150405e+01 -3.86038936e+01 -2.84113551e+01 15 -6.63320848e+01 4.27320430e+01 -2.40273644e+01 | -6.63320848e+01 4.27320430e+01 -2.40273644e+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)) = 50.93477077382751 2^p V(r_1,...,r_N) = 50.93477077382753 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 -5.51848976e+01 -1.79478177e+01 -5.00142766e+01 | -5.51848976e+01 -1.79478177e+01 -5.00142766e+01 1 2.23965274e+01 2.35654811e+01 -2.89212178e+01 | 2.23965274e+01 2.35654811e+01 -2.89212178e+01 2 5.85980191e+01 -2.53298122e+01 5.76225390e+01 | 5.85980191e+01 -2.53298122e+01 5.76225390e+01 3 -2.58096490e+01 1.97121488e+01 2.13129554e+01 | -2.58096490e+01 1.97121488e+01 2.13129554e+01 4 -5.51848976e+01 -1.79478177e+01 -5.00142766e+01 | -5.51848976e+01 -1.79478177e+01 -5.00142766e+01 5 2.23965274e+01 2.35654811e+01 -2.89212178e+01 | 2.23965274e+01 2.35654811e+01 -2.89212178e+01 6 5.85980191e+01 -2.53298122e+01 5.76225390e+01 | 5.85980191e+01 -2.53298122e+01 5.76225390e+01 7 -2.58096490e+01 1.97121488e+01 2.13129554e+01 | -2.58096490e+01 1.97121488e+01 2.13129554e+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)) = 13.406820139160875 2^p V(r_1,...,r_N) = 13.40682013916085 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 -1.27851334e+01 -2.61483666e+01 -8.49840682e+00 | -1.27851334e+01 -2.61483666e+01 -8.49840682e+00 1 1.53442327e+01 1.95515824e+01 -1.18528248e+01 | 1.53442327e+01 1.95515824e+01 -1.18528248e+01 2 1.84463349e+01 -2.19670812e+01 7.31219169e+00 | 1.84463349e+01 -2.19670812e+01 7.31219169e+00 3 -2.10054342e+01 2.85638654e+01 1.30390399e+01 | -2.10054342e+01 2.85638654e+01 1.30390399e+01 4 -1.27851334e+01 -2.61483666e+01 -8.49840682e+00 | -1.27851334e+01 -2.61483666e+01 -8.49840682e+00 5 1.53442327e+01 1.95515824e+01 -1.18528248e+01 | 1.53442327e+01 1.95515824e+01 -1.18528248e+01 6 1.84463349e+01 -2.19670812e+01 7.31219169e+00 | 1.84463349e+01 -2.19670812e+01 7.31219169e+00 7 -2.10054342e+01 2.85638654e+01 1.30390399e+01 | -2.10054342e+01 2.85638654e+01 1.30390399e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTT (Configuration in file "config-CSi-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)) = 32.391991150258896 2^p V(r_1,...,r_N) = 32.391991150258974 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 1.30030607e+01 7.04702495e+00 8.41191054e+00 | 1.30030607e+01 7.04702495e+00 8.41191054e+00 1 -1.10015915e+01 -3.53687488e+00 -1.14420978e+01 | -1.10015915e+01 -3.53687488e+00 -1.14420978e+01 2 -6.67682139e+00 1.01557103e+00 3.53983618e+00 | -6.67682139e+00 1.01557103e+00 3.53983618e+00 3 4.67535222e+00 -4.52572109e+00 -5.09648905e-01 | 4.67535222e+00 -4.52572109e+00 -5.09648905e-01 4 1.30030607e+01 7.04702495e+00 8.41191054e+00 | 1.30030607e+01 7.04702495e+00 8.41191054e+00 5 -1.10015915e+01 -3.53687488e+00 -1.14420978e+01 | -1.10015915e+01 -3.53687488e+00 -1.14420978e+01 6 -6.67682139e+00 1.01557103e+00 3.53983618e+00 | -6.67682139e+00 1.01557103e+00 3.53983618e+00 7 4.67535222e+00 -4.52572109e+00 -5.09648905e-01 | 4.67535222e+00 -4.52572109e+00 -5.09648905e-01 8 1.30030607e+01 7.04702495e+00 8.41191054e+00 | 1.30030607e+01 7.04702495e+00 8.41191054e+00 9 -1.10015915e+01 -3.53687488e+00 -1.14420978e+01 | -1.10015915e+01 -3.53687488e+00 -1.14420978e+01 10 -6.67682139e+00 1.01557103e+00 3.53983618e+00 | -6.67682139e+00 1.01557103e+00 3.53983618e+00 11 4.67535222e+00 -4.52572109e+00 -5.09648905e-01 | 4.67535222e+00 -4.52572109e+00 -5.09648905e-01 12 1.30030607e+01 7.04702495e+00 8.41191054e+00 | 1.30030607e+01 7.04702495e+00 8.41191054e+00 13 -1.10015915e+01 -3.53687488e+00 -1.14420978e+01 | -1.10015915e+01 -3.53687488e+00 -1.14420978e+01 14 -6.67682139e+00 1.01557103e+00 3.53983618e+00 | -6.67682139e+00 1.01557103e+00 3.53983618e+00 15 4.67535222e+00 -4.52572109e+00 -5.09648905e-01 | 4.67535222e+00 -4.52572109e+00 -5.09648905e-01 16 1.30030607e+01 7.04702495e+00 8.41191054e+00 | 1.30030607e+01 7.04702495e+00 8.41191054e+00 17 -1.10015915e+01 -3.53687488e+00 -1.14420978e+01 | -1.10015915e+01 -3.53687488e+00 -1.14420978e+01 18 -6.67682139e+00 1.01557103e+00 3.53983618e+00 | -6.67682139e+00 1.01557103e+00 3.53983618e+00 19 4.67535222e+00 -4.52572109e+00 -5.09648905e-01 | 4.67535222e+00 -4.52572109e+00 -5.09648905e-01 20 1.30030607e+01 7.04702495e+00 8.41191054e+00 | 1.30030607e+01 7.04702495e+00 8.41191054e+00 21 -1.10015915e+01 -3.53687488e+00 -1.14420978e+01 | -1.10015915e+01 -3.53687488e+00 -1.14420978e+01 22 -6.67682139e+00 1.01557103e+00 3.53983618e+00 | -6.67682139e+00 1.01557103e+00 3.53983618e+00 23 4.67535222e+00 -4.52572109e+00 -5.09648905e-01 | 4.67535222e+00 -4.52572109e+00 -5.09648905e-01 24 1.30030607e+01 7.04702495e+00 8.41191054e+00 | 1.30030607e+01 7.04702495e+00 8.41191054e+00 25 -1.10015915e+01 -3.53687488e+00 -1.14420978e+01 | -1.10015915e+01 -3.53687488e+00 -1.14420978e+01 26 -6.67682139e+00 1.01557103e+00 3.53983618e+00 | -6.67682139e+00 1.01557103e+00 3.53983618e+00 27 4.67535222e+00 -4.52572109e+00 -5.09648905e-01 | 4.67535222e+00 -4.52572109e+00 -5.09648905e-01 28 1.30030607e+01 7.04702495e+00 8.41191054e+00 | 1.30030607e+01 7.04702495e+00 8.41191054e+00 29 -1.10015915e+01 -3.53687488e+00 -1.14420978e+01 | -1.10015915e+01 -3.53687488e+00 -1.14420978e+01 30 -6.67682139e+00 1.01557103e+00 3.53983618e+00 | -6.67682139e+00 1.01557103e+00 3.53983618e+00 31 4.67535222e+00 -4.52572109e+00 -5.09648905e-01 | 4.67535222e+00 -4.52572109e+00 -5.09648905e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTF (Configuration in file "config-CSi-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)) = -31.98045354444509 2^p V(r_1,...,r_N) = -31.980453544445094 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 -3.68023560e+00 2.55384431e+00 -1.68790389e+01 | -3.68023560e+00 2.55384431e+00 -1.68790389e+01 1 4.92226387e+00 2.75137098e+00 -3.21512585e+00 | 4.92226387e+00 2.75137098e+00 -3.21512585e+00 2 1.53254844e+00 -3.52912030e+00 1.20888862e+01 | 1.53254844e+00 -3.52912030e+00 1.20888862e+01 3 -2.77457671e+00 -1.77609499e+00 8.00527855e+00 | -2.77457671e+00 -1.77609499e+00 8.00527855e+00 4 -3.68023560e+00 2.55384431e+00 -1.68790389e+01 | -3.68023560e+00 2.55384431e+00 -1.68790389e+01 5 4.92226387e+00 2.75137098e+00 -3.21512585e+00 | 4.92226387e+00 2.75137098e+00 -3.21512585e+00 6 1.53254844e+00 -3.52912030e+00 1.20888862e+01 | 1.53254844e+00 -3.52912030e+00 1.20888862e+01 7 -2.77457671e+00 -1.77609499e+00 8.00527855e+00 | -2.77457671e+00 -1.77609499e+00 8.00527855e+00 8 -3.68023560e+00 2.55384431e+00 -1.68790389e+01 | -3.68023560e+00 2.55384431e+00 -1.68790389e+01 9 4.92226387e+00 2.75137098e+00 -3.21512585e+00 | 4.92226387e+00 2.75137098e+00 -3.21512585e+00 10 1.53254844e+00 -3.52912030e+00 1.20888862e+01 | 1.53254844e+00 -3.52912030e+00 1.20888862e+01 11 -2.77457671e+00 -1.77609499e+00 8.00527855e+00 | -2.77457671e+00 -1.77609499e+00 8.00527855e+00 12 -3.68023560e+00 2.55384431e+00 -1.68790389e+01 | -3.68023560e+00 2.55384431e+00 -1.68790389e+01 13 4.92226387e+00 2.75137098e+00 -3.21512585e+00 | 4.92226387e+00 2.75137098e+00 -3.21512585e+00 14 1.53254844e+00 -3.52912030e+00 1.20888862e+01 | 1.53254844e+00 -3.52912030e+00 1.20888862e+01 15 -2.77457671e+00 -1.77609499e+00 8.00527855e+00 | -2.77457671e+00 -1.77609499e+00 8.00527855e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFT (Configuration in file "config-CSi-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)) = 29.837005799420368 2^p V(r_1,...,r_N) = 29.837005799420286 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 -2.74706305e+01 -1.04275997e+01 2.13302261e+01 | -2.74706305e+01 -1.04275997e+01 2.13302261e+01 1 2.16611019e+00 8.85963731e+00 2.37981537e+00 | 2.16611019e+00 8.85963731e+00 2.37981537e+00 2 3.26781722e+01 -1.29912507e+01 -1.99097485e+01 | 3.26781722e+01 -1.29912507e+01 -1.99097485e+01 3 -7.37365187e+00 1.45592130e+01 -3.80029299e+00 | -7.37365187e+00 1.45592130e+01 -3.80029299e+00 4 -2.74706305e+01 -1.04275997e+01 2.13302261e+01 | -2.74706305e+01 -1.04275997e+01 2.13302261e+01 5 2.16611019e+00 8.85963731e+00 2.37981537e+00 | 2.16611019e+00 8.85963731e+00 2.37981537e+00 6 3.26781722e+01 -1.29912507e+01 -1.99097485e+01 | 3.26781722e+01 -1.29912507e+01 -1.99097485e+01 7 -7.37365187e+00 1.45592130e+01 -3.80029299e+00 | -7.37365187e+00 1.45592130e+01 -3.80029299e+00 8 -2.74706305e+01 -1.04275997e+01 2.13302261e+01 | -2.74706305e+01 -1.04275997e+01 2.13302261e+01 9 2.16611019e+00 8.85963731e+00 2.37981537e+00 | 2.16611019e+00 8.85963731e+00 2.37981537e+00 10 3.26781722e+01 -1.29912507e+01 -1.99097485e+01 | 3.26781722e+01 -1.29912507e+01 -1.99097485e+01 11 -7.37365187e+00 1.45592130e+01 -3.80029299e+00 | -7.37365187e+00 1.45592130e+01 -3.80029299e+00 12 -2.74706305e+01 -1.04275997e+01 2.13302261e+01 | -2.74706305e+01 -1.04275997e+01 2.13302261e+01 13 2.16611019e+00 8.85963731e+00 2.37981537e+00 | 2.16611019e+00 8.85963731e+00 2.37981537e+00 14 3.26781722e+01 -1.29912507e+01 -1.99097485e+01 | 3.26781722e+01 -1.29912507e+01 -1.99097485e+01 15 -7.37365187e+00 1.45592130e+01 -3.80029299e+00 | -7.37365187e+00 1.45592130e+01 -3.80029299e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFF (Configuration in file "config-CSi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -12.843435466906431 2^p V(r_1,...,r_N) = -12.843435466906426 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 -6.20127054e+00 -1.16755281e+01 -9.11932064e+00 | -6.20127054e+00 -1.16755281e+01 -9.11932064e+00 1 4.90030607e+00 1.66456155e+01 -1.62217247e+01 | 4.90030607e+00 1.66456155e+01 -1.62217247e+01 2 3.61469016e+00 -1.36497138e+01 1.37709016e+01 | 3.61469016e+00 -1.36497138e+01 1.37709016e+01 3 -2.31372570e+00 8.67962642e+00 1.15701438e+01 | -2.31372570e+00 8.67962642e+00 1.15701438e+01 4 -6.20127054e+00 -1.16755281e+01 -9.11932064e+00 | -6.20127054e+00 -1.16755281e+01 -9.11932064e+00 5 4.90030607e+00 1.66456155e+01 -1.62217247e+01 | 4.90030607e+00 1.66456155e+01 -1.62217247e+01 6 3.61469016e+00 -1.36497138e+01 1.37709016e+01 | 3.61469016e+00 -1.36497138e+01 1.37709016e+01 7 -2.31372570e+00 8.67962642e+00 1.15701438e+01 | -2.31372570e+00 8.67962642e+00 1.15701438e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTT (Configuration in file "config-CSi-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)) = 2.0105070889331884 2^p V(r_1,...,r_N) = 2.0105070889332195 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 -1.15299490e+01 2.73976529e+00 -7.59064691e+00 | -1.15299490e+01 2.73976529e+00 -7.59064691e+00 1 1.24515837e+01 5.54234362e-03 -4.08913660e+00 | 1.24515837e+01 5.54234362e-03 -4.08913660e+00 2 9.50110266e+00 1.32923732e+00 4.32991886e+00 | 9.50110266e+00 1.32923732e+00 4.32991886e+00 3 -1.04227374e+01 -4.07454495e+00 7.34986465e+00 | -1.04227374e+01 -4.07454495e+00 7.34986465e+00 4 -1.15299490e+01 2.73976529e+00 -7.59064691e+00 | -1.15299490e+01 2.73976529e+00 -7.59064691e+00 5 1.24515837e+01 5.54234362e-03 -4.08913660e+00 | 1.24515837e+01 5.54234362e-03 -4.08913660e+00 6 9.50110266e+00 1.32923732e+00 4.32991886e+00 | 9.50110266e+00 1.32923732e+00 4.32991886e+00 7 -1.04227374e+01 -4.07454495e+00 7.34986465e+00 | -1.04227374e+01 -4.07454495e+00 7.34986465e+00 8 -1.15299490e+01 2.73976529e+00 -7.59064691e+00 | -1.15299490e+01 2.73976529e+00 -7.59064691e+00 9 1.24515837e+01 5.54234362e-03 -4.08913660e+00 | 1.24515837e+01 5.54234362e-03 -4.08913660e+00 10 9.50110266e+00 1.32923732e+00 4.32991886e+00 | 9.50110266e+00 1.32923732e+00 4.32991886e+00 11 -1.04227374e+01 -4.07454495e+00 7.34986465e+00 | -1.04227374e+01 -4.07454495e+00 7.34986465e+00 12 -1.15299490e+01 2.73976529e+00 -7.59064691e+00 | -1.15299490e+01 2.73976529e+00 -7.59064691e+00 13 1.24515837e+01 5.54234362e-03 -4.08913660e+00 | 1.24515837e+01 5.54234362e-03 -4.08913660e+00 14 9.50110266e+00 1.32923732e+00 4.32991886e+00 | 9.50110266e+00 1.32923732e+00 4.32991886e+00 15 -1.04227374e+01 -4.07454495e+00 7.34986465e+00 | -1.04227374e+01 -4.07454495e+00 7.34986465e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTF (Configuration in file "config-CSi-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)) = 1.019094523263603 2^p V(r_1,...,r_N) = 1.0190945232636022 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 -2.01090481e+01 -1.44358932e+01 -7.07618726e+00 | -2.01090481e+01 -1.44358932e+01 -7.07618726e+00 1 2.35605157e+01 7.28919685e+00 -1.16022146e+01 | 2.35605157e+01 7.28919685e+00 -1.16022146e+01 2 2.78075442e+00 7.67263180e-01 5.68779804e+00 | 2.78075442e+00 7.67263180e-01 5.68779804e+00 3 -6.23222201e+00 6.37943316e+00 1.29906038e+01 | -6.23222201e+00 6.37943316e+00 1.29906038e+01 4 -2.01090481e+01 -1.44358932e+01 -7.07618726e+00 | -2.01090481e+01 -1.44358932e+01 -7.07618726e+00 5 2.35605157e+01 7.28919685e+00 -1.16022146e+01 | 2.35605157e+01 7.28919685e+00 -1.16022146e+01 6 2.78075442e+00 7.67263180e-01 5.68779804e+00 | 2.78075442e+00 7.67263180e-01 5.68779804e+00 7 -6.23222201e+00 6.37943316e+00 1.29906038e+01 | -6.23222201e+00 6.37943316e+00 1.29906038e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FFT (Configuration in file "config-CSi-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)) = -0.9958186531890932 2^p V(r_1,...,r_N) = -0.9958186531890918 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 -7.12315413e+00 -4.02733836e+00 -2.24153522e+00 | -7.12315413e+00 -4.02733836e+00 -2.24153522e+00 1 1.20139773e+01 1.99405454e+01 -1.35526890e+01 | 1.20139773e+01 1.99405454e+01 -1.35526890e+01 2 1.32108351e+01 -1.96002456e+01 5.87661727e+00 | 1.32108351e+01 -1.96002456e+01 5.87661727e+00 3 -1.81016583e+01 3.68703852e+00 9.91760696e+00 | -1.81016583e+01 3.68703852e+00 9.91760696e+00 4 -7.12315413e+00 -4.02733836e+00 -2.24153522e+00 | -7.12315413e+00 -4.02733836e+00 -2.24153522e+00 5 1.20139773e+01 1.99405454e+01 -1.35526890e+01 | 1.20139773e+01 1.99405454e+01 -1.35526890e+01 6 1.32108351e+01 -1.96002456e+01 5.87661727e+00 | 1.32108351e+01 -1.96002456e+01 5.87661727e+00 7 -1.81016583e+01 3.68703852e+00 9.91760696e+00 | -1.81016583e+01 3.68703852e+00 9.91760696e+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.