Model Extended KIM ID = === Verification check vc-permutation-symmetry start (2019-07-11 07:56:58) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-permutation-symmetry !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check whether a model is invariant with respect to atom permutations that preserve species, i.e. swapping any two atoms with the same species must not change the energy or forces. This must be true for all models. The check is performed for a randomly distorted non-periodic diamond 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. The energy and forces of each configuration are compared with one where each atom is randomly swapped with another atom of the same species. The energy and forces must remain unchanged. The verification check will pass if these conditions are satisfied for all configurations that the model is able to compute. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 Supported species : Al Co Ni random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Al (Configuration in file "config-Al.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [52, 5, 63, 59, 33, 1, 40, 24, 30, 36, 60, 18, 27, 39, 46, 20, 57, 54, 11, 32, 15, 61, 62, 56, 7, 47, 45, 12, 50, 58, 8, 48, 19, 4, 55, 37, 9, 35, 44, 13, 6, 42, 41, 49, 38, 26, 14, 25, 31, 43, 28, 53, 0, 51, 17, 34, 23, 16, 29, 3, 10, 21, 22, 2] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 158.3156084975908 V(r_1,...,r_N) = 158.31560849759052 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.35260458e+00 -2.76748414e+00 -3.48131166e+00 | -4.35260458e+00 -2.76748414e+00 -3.48131166e+00 1 -1.42994576e+01 -2.21911042e+01 1.22987091e+01 | -1.42994576e+01 -2.21911042e+01 1.22987091e+01 2 -1.83175870e+00 1.06668556e+01 -3.82043846e+01 | -1.83175870e+00 1.06668556e+01 -3.82043846e+01 3 1.60167931e+01 2.11959448e+01 1.76039698e+01 | 1.60167931e+01 2.11959448e+01 1.76039698e+01 4 3.28629510e+00 -8.25428817e+00 9.34612909e+00 | 3.28629510e+00 -8.25428817e+00 9.34612909e+00 5 1.81815419e+00 2.21477472e+00 1.08832023e+00 | 1.81815419e+00 2.21477472e+00 1.08832023e+00 6 -1.25052941e+01 -1.10202926e+01 -1.47121186e+01 | -1.25052941e+01 -1.10202926e+01 -1.47121186e+01 7 8.73839023e+00 5.17498950e+01 -3.42687537e+01 | 8.73839023e+00 5.17498950e+01 -3.42687537e+01 8 -1.90449177e+00 -3.51405075e-01 -1.40047761e+00 | -1.90449177e+00 -3.51405075e-01 -1.40047761e+00 9 -1.30653313e+01 9.36004251e+00 -1.50638338e+01 | -1.30653313e+01 9.36004251e+00 -1.50638338e+01 10 -9.30973075e+00 -7.99294055e+00 -9.42298285e+00 | -9.30973075e+00 -7.99294055e+00 -9.42298285e+00 11 9.79824549e+00 8.74570735e+00 7.55851527e+00 | 9.79824549e+00 8.74570735e+00 7.55851527e+00 12 -2.05560266e+01 -3.00600216e+01 -7.69580549e+00 | -2.05560266e+01 -3.00600216e+01 -7.69580549e+00 13 3.93095557e+01 1.39355354e+01 2.16097499e+01 | 3.93095557e+01 1.39355354e+01 2.16097499e+01 14 -1.81030979e+01 -1.00197032e+01 -1.58341320e+01 | -1.81030979e+01 -1.00197032e+01 -1.58341320e+01 15 1.46236952e+01 1.21842499e+01 1.80808349e+01 | 1.46236952e+01 1.21842499e+01 1.80808349e+01 16 -2.56065144e+00 -2.52888833e+00 -2.57296852e+00 | -2.56065144e+00 -2.52888833e+00 -2.57296852e+00 17 -4.13363711e+00 4.58128110e+00 -1.05758360e+00 | -4.13363711e+00 4.58128110e+00 -1.05758360e+00 18 -3.14405625e+00 -3.41237713e+00 -5.74841321e+00 | -3.14405625e+00 -3.41237713e+00 -5.74841321e+00 19 -3.97197779e+01 3.02539546e+01 -2.44357211e+01 | -3.97197779e+01 3.02539546e+01 -2.44357211e+01 20 -8.87184168e+00 -1.61188476e+01 -8.38473851e+00 | -8.87184168e+00 -1.61188476e+01 -8.38473851e+00 21 2.26074542e+01 1.33560948e+01 1.05423034e+01 | 2.26074542e+01 1.33560948e+01 1.05423034e+01 22 -7.55233111e+00 -8.80664989e+00 -1.66648732e+01 | -7.55233111e+00 -8.80664989e+00 -1.66648732e+01 23 6.64260720e+00 1.13236156e+01 1.63738110e+01 | 6.64260720e+00 1.13236156e+01 1.63738110e+01 24 -1.42114207e+00 -1.39488976e+00 -9.05516450e-01 | -1.42114207e+00 -1.39488976e+00 -9.05516450e-01 25 -1.64072252e+01 1.80872077e+01 -1.39840697e+01 | -1.64072252e+01 1.80872077e+01 -1.39840697e+01 26 -2.01789273e+00 -2.96322429e-01 -1.34360040e+00 | -2.01789273e+00 -2.96322429e-01 -1.34360040e+00 27 1.40004542e+00 -1.80110225e-01 1.68276751e+00 | 1.40004542e+00 -1.80110225e-01 1.68276751e+00 28 1.59375440e+01 -1.75254766e+01 1.60463199e+01 | 1.59375440e+01 -1.75254766e+01 1.60463199e+01 29 1.76691243e+00 -5.59692303e-01 1.30653541e+00 | 1.76691243e+00 -5.59692303e-01 1.30653541e+00 30 4.19884191e+01 -2.56710713e+01 2.75580409e+01 | 4.19884191e+01 -2.56710713e+01 2.75580409e+01 31 -2.46952866e+01 9.53247506e+00 -1.29785232e+01 | -2.46952866e+01 9.53247506e+00 -1.29785232e+01 32 -1.29207896e+00 -5.62778346e-01 -2.25012242e+00 | -1.29207896e+00 -5.62778346e-01 -2.25012242e+00 33 -3.92429457e+01 6.60525914e+01 -6.07102393e+01 | -3.92429457e+01 6.60525914e+01 -6.07102393e+01 34 2.67740516e+01 -5.94230508e+01 3.29912324e+01 | 2.67740516e+01 -5.94230508e+01 3.29912324e+01 35 -4.67939354e+00 -7.14388111e+00 4.73173563e+00 | -4.67939354e+00 -7.14388111e+00 4.73173563e+00 36 4.24376980e+01 -6.61123904e+01 6.14709217e+01 | 4.24376980e+01 -6.61123904e+01 6.14709217e+01 37 -1.18032688e+01 -1.40846541e+01 9.10062347e+00 | -1.18032688e+01 -1.40846541e+01 9.10062347e+00 38 -1.11597019e+01 -6.96000073e+00 -8.89008690e+00 | -1.11597019e+01 -6.96000073e+00 -8.89008690e+00 39 -1.01483481e+01 -1.06525534e+01 2.16358467e+01 | -1.01483481e+01 -1.06525534e+01 2.16358467e+01 40 -8.42170385e+00 -4.85899739e+00 -2.77627922e+00 | -8.42170385e+00 -4.85899739e+00 -2.77627922e+00 41 -1.61455034e+01 4.25748158e+01 -1.96169994e+01 | -1.61455034e+01 4.25748158e+01 -1.96169994e+01 42 -9.87696540e+00 -2.84209930e+00 -5.57326379e+00 | -9.87696540e+00 -2.84209930e+00 -5.57326379e+00 43 6.63752322e+00 9.41457520e+00 8.06246140e+00 | 6.63752322e+00 9.41457520e+00 8.06246140e+00 44 2.40765601e+01 -4.01702086e+01 1.96353119e+01 | 2.40765601e+01 -4.01702086e+01 1.96353119e+01 45 9.44656832e-01 9.83331353e-01 9.94284973e-01 | 9.44656832e-01 9.83331353e-01 9.94284973e-01 46 -2.85145777e-01 2.24870361e+00 -1.84321022e+01 | -2.85145777e-01 2.24870361e+00 -1.84321022e+01 47 9.09638990e+00 1.42938768e+01 1.10838763e+01 | 9.09638990e+00 1.42938768e+01 1.10838763e+01 48 -2.55638356e+01 1.54567066e+01 1.83185866e+01 | -2.55638356e+01 1.54567066e+01 1.83185866e+01 49 -2.23551792e-01 -1.29516195e+00 1.66189685e-01 | -2.23551792e-01 -1.29516195e+00 1.66189685e-01 50 -1.10009177e+01 -1.71542080e+01 -1.60699739e+01 | -1.10009177e+01 -1.71542080e+01 -1.60699739e+01 51 1.18531497e+01 1.69771910e+01 1.56168531e+01 | 1.18531497e+01 1.69771910e+01 1.56168531e+01 52 2.02567842e+01 2.01663597e+01 -1.26348930e+01 | 2.02567842e+01 2.01663597e+01 -1.26348930e+01 53 -8.09900330e+00 -1.23338169e+01 1.43677667e+01 | -8.09900330e+00 -1.23338169e+01 1.43677667e+01 54 -2.13763919e+00 -1.13019930e-01 2.69880819e-01 | -2.13763919e+00 -1.13019930e-01 2.69880819e-01 55 2.57287617e+00 3.19127560e-01 6.76944929e-01 | 2.57287617e+00 3.19127560e-01 6.76944929e-01 56 3.12074953e+00 1.12597769e+00 -6.54642697e+00 | 3.12074953e+00 1.12597769e+00 -6.54642697e+00 57 2.19748178e+01 -3.14207674e+01 -3.96291889e+01 | 2.19748178e+01 -3.14207674e+01 -3.96291889e+01 58 2.42811230e+01 -8.47538369e+00 1.41702051e+01 | 2.42811230e+01 -8.47538369e+00 1.41702051e+01 59 1.55468469e-01 -1.17365850e-01 -7.26492309e-02 | 1.55468469e-01 -1.17365850e-01 -7.26492309e-02 60 -1.25490922e+00 -2.61464795e-01 -2.60907066e-01 | -1.25490922e+00 -2.61464795e-01 -2.60907066e-01 61 9.84049727e-01 8.03347648e-01 9.21334679e-01 | 9.84049727e-01 8.03347648e-01 9.21334679e-01 62 -1.09922481e+01 4.55546203e+01 2.62210976e+01 | -1.09922481e+01 4.55546203e+01 2.62210976e+01 63 -3.21213893e-01 -2.54909764e-02 9.17805249e-02 | -3.21213893e-01 -2.54909764e-02 9.17805249e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Co (Configuration in file "config-Co.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [22, 17, 21, 56, 51, 32, 40, 46, 12, 50, 23, 16, 8, 42, 43, 47, 11, 1, 55, 58, 54, 2, 0, 10, 44, 38, 31, 30, 37, 57, 27, 26, 5, 36, 59, 63, 33, 28, 25, 48, 6, 45, 13, 14, 24, 41, 7, 15, 39, 62, 9, 4, 61, 60, 20, 18, 3, 29, 19, 34, 53, 52, 49, 35] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -30.88957994462938 V(r_1,...,r_N) = -30.889579944629375 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.39552321e+01 -1.91695614e+01 -1.43370123e+01 | -1.39552321e+01 -1.91695614e+01 -1.43370123e+01 1 1.38641196e+01 1.91442751e+01 1.41815178e+01 | 1.38641196e+01 1.91442751e+01 1.41815178e+01 2 -2.74521853e-01 -2.37253284e-01 4.71966786e-01 | -2.74521853e-01 -2.37253284e-01 4.71966786e-01 3 -2.86475821e+00 4.26807839e+00 4.34460462e+00 | -2.86475821e+00 4.26807839e+00 4.34460462e+00 4 -1.49410441e+01 -2.18092042e+01 -5.15349478e+00 | -1.49410441e+01 -2.18092042e+01 -5.15349478e+00 5 1.53110490e+01 2.09939222e+01 6.00490751e+00 | 1.53110490e+01 2.09939222e+01 6.00490751e+00 6 -4.96217367e-01 1.63681193e-01 -1.75777235e+00 | -4.96217367e-01 1.63681193e-01 -1.75777235e+00 7 -1.17629483e+02 -8.17062012e+01 3.16033492e+01 | -1.17629483e+02 -8.17062012e+01 3.16033492e+01 8 -9.21914508e-01 4.27633147e-01 -6.76465136e-01 | -9.21914508e-01 4.27633147e-01 -6.76465136e-01 9 -5.05830231e+00 -2.20523016e+00 -4.76403052e+00 | -5.05830231e+00 -2.20523016e+00 -4.76403052e+00 10 7.77036248e-01 -2.12269081e-01 2.75527166e-01 | 7.77036248e-01 -2.12269081e-01 2.75527166e-01 11 -4.17205250e-01 -3.11878043e-02 3.97321076e-01 | -4.17205250e-01 -3.11878043e-02 3.97321076e-01 12 5.65895241e+00 2.82177146e+00 5.09012737e+00 | 5.65895241e+00 2.82177146e+00 5.09012737e+00 13 6.68343926e-01 8.91764099e-03 2.04855222e-01 | 6.68343926e-01 8.91764099e-03 2.04855222e-01 14 -3.17354750e+00 -9.88818149e+00 -2.75078473e+00 | -3.17354750e+00 -9.88818149e+00 -2.75078473e+00 15 8.24283054e+00 3.24152365e+00 4.14035423e+00 | 8.24283054e+00 3.24152365e+00 4.14035423e+00 16 -5.04251654e-02 -1.30158973e+00 -6.61084058e-01 | -5.04251654e-02 -1.30158973e+00 -6.61084058e-01 17 1.78708810e+01 -3.57601299e+01 -2.05255172e+01 | 1.78708810e+01 -3.57601299e+01 -2.05255172e+01 18 1.88326088e-01 7.36739958e-01 -9.80110510e-01 | 1.88326088e-01 7.36739958e-01 -9.80110510e-01 19 -8.21493902e-01 -8.10026535e-01 1.31467467e+00 | -8.21493902e-01 -8.10026535e-01 1.31467467e+00 20 1.16615352e+02 8.43733572e+01 -3.35147036e+01 | 1.16615352e+02 8.43733572e+01 -3.35147036e+01 21 4.07235552e+00 3.43827405e+00 4.36282344e-01 | 4.07235552e+00 3.43827405e+00 4.36282344e-01 22 -1.71257188e+01 3.70141049e+01 2.30883634e+01 | -1.71257188e+01 3.70141049e+01 2.30883634e+01 23 -4.16575428e+00 5.42500996e+00 -3.67106118e+00 | -4.16575428e+00 5.42500996e+00 -3.67106118e+00 24 7.53402314e-01 2.81701329e-01 -8.54047659e+00 | 7.53402314e-01 2.81701329e-01 -8.54047659e+00 25 -1.39319630e+00 2.87726758e+00 -1.69047668e+00 | -1.39319630e+00 2.87726758e+00 -1.69047668e+00 26 -3.55224550e-01 3.16052355e-01 -4.12041375e-01 | -3.55224550e-01 3.16052355e-01 -4.12041375e-01 27 -1.07539414e+00 -1.47918296e+00 9.26423085e-01 | -1.07539414e+00 -1.47918296e+00 9.26423085e-01 28 -3.50766552e+01 -5.51154738e+01 -8.04564688e+01 | -3.50766552e+01 -5.51154738e+01 -8.04564688e+01 29 3.86330230e+01 5.30322539e+01 8.19361560e+01 | 3.86330230e+01 5.30322539e+01 8.19361560e+01 30 3.49045284e-01 -5.94931557e-01 -8.27587473e-02 | 3.49045284e-01 -5.94931557e-01 -8.27587473e-02 31 -3.11260814e+01 3.02937040e+01 -1.32675573e+01 | -3.11260814e+01 3.02937040e+01 -1.32675573e+01 32 1.15381647e+00 1.06381413e+00 1.18970100e+00 | 1.15381647e+00 1.06381413e+00 1.18970100e+00 33 2.88311558e+00 -1.31761768e+00 1.90919604e+00 | 2.88311558e+00 -1.31761768e+00 1.90919604e+00 34 7.77128205e-01 -2.07808882e+00 -9.62614575e-01 | 7.77128205e-01 -2.07808882e+00 -9.62614575e-01 35 -9.56801399e-01 2.96647778e+00 -2.39015634e+00 | -9.56801399e-01 2.96647778e+00 -2.39015634e+00 36 -1.09462697e-01 4.29860043e-01 -2.07993393e-01 | -1.09462697e-01 4.29860043e-01 -2.07993393e-01 37 -9.60397459e-03 8.08827813e-02 -9.32280652e-01 | -9.60397459e-03 8.08827813e-02 -9.32280652e-01 38 -2.95548541e+00 1.37868109e-01 1.61952587e+00 | -2.95548541e+00 1.37868109e-01 1.61952587e+00 39 2.94008733e-01 1.77531998e-01 -1.22247967e+00 | 2.94008733e-01 1.77531998e-01 -1.22247967e+00 40 -3.43174030e+00 -2.13891828e+00 -1.47551025e+00 | -3.43174030e+00 -2.13891828e+00 -1.47551025e+00 41 2.38458706e-01 5.58497159e-01 1.61836520e+00 | 2.38458706e-01 5.58497159e-01 1.61836520e+00 42 -1.14554224e+00 -5.49578335e+00 -3.81157923e+00 | -1.14554224e+00 -5.49578335e+00 -3.81157923e+00 43 5.17605181e+00 4.57066802e+00 1.75824339e+00 | 5.17605181e+00 4.57066802e+00 1.75824339e+00 44 3.79822768e-01 -6.50161778e-02 7.68687110e-01 | 3.79822768e-01 -6.50161778e-02 7.68687110e-01 45 -8.31667372e-01 -7.52720200e-01 -7.26059967e-02 | -8.31667372e-01 -7.52720200e-01 -7.26059967e-02 46 3.43437886e-01 -7.82884253e+00 6.20773736e+00 | 3.43437886e-01 -7.82884253e+00 6.20773736e+00 47 2.76520505e+00 1.44886142e+00 2.30774011e-01 | 2.76520505e+00 1.44886142e+00 2.30774011e-01 48 -6.78984007e+00 -8.46253647e+00 -4.56066246e+00 | -6.78984007e+00 -8.46253647e+00 -4.56066246e+00 49 6.10576498e+00 9.22423746e+00 3.51248667e+00 | 6.10576498e+00 9.22423746e+00 3.51248667e+00 50 -4.05113732e-01 -8.80112641e-01 2.18127705e+00 | -4.05113732e-01 -8.80112641e-01 2.18127705e+00 51 -5.22530917e+00 7.84136218e+00 -9.57106075e+00 | -5.22530917e+00 7.84136218e+00 -9.57106075e+00 52 -7.49657269e-01 1.02161069e+00 1.32032636e+00 | -7.49657269e-01 1.02161069e+00 1.32032636e+00 53 -6.45007233e-01 4.97231722e-01 -7.46168757e-01 | -6.45007233e-01 4.97231722e-01 -7.46168757e-01 54 -2.12818220e-01 5.07260187e-01 4.32878275e-01 | -2.12818220e-01 5.07260187e-01 4.32878275e-01 55 7.72405156e-01 -1.67713515e+00 -3.30858939e-01 | 7.72405156e-01 -1.67713515e+00 -3.30858939e-01 56 -1.51366441e+00 -3.87479076e+00 -3.30074338e+00 | -1.51366441e+00 -3.87479076e+00 -3.30074338e+00 57 -1.10273491e+01 9.54044403e+00 -2.68583108e+01 | -1.10273491e+01 9.54044403e+00 -2.68583108e+01 58 3.12612311e+01 -2.85768575e+01 1.43060372e+01 | 3.12612311e+01 -2.85768575e+01 1.43060372e+01 59 -2.81486000e-01 -1.01787537e-01 -8.65715753e-01 | -2.81486000e-01 -1.01787537e-01 -8.65715753e-01 60 6.80000021e+00 -7.17761868e+00 2.76484753e+01 | 6.80000021e+00 -7.17761868e+00 2.76484753e+01 61 1.40547764e+00 2.71981329e-01 7.44153887e-01 | 1.40547764e+00 2.71981329e-01 7.44153887e-01 62 3.92592563e+00 -8.09083964e+00 9.95417191e+00 | 3.92592563e+00 -8.09083964e+00 9.95417191e+00 63 -7.38490371e-02 -3.57768611e-01 7.32089591e-01 | -7.38490371e-02 -3.57768611e-01 7.32089591e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ni (Configuration in file "config-Ni.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [12, 30, 47, 9, 36, 50, 15, 34, 49, 3, 14, 46, 0, 59, 10, 6, 54, 37, 19, 18, 39, 42, 23, 22, 45, 61, 52, 53, 43, 41, 1, 51, 56, 63, 7, 48, 4, 17, 62, 20, 44, 29, 21, 28, 40, 24, 11, 2, 35, 8, 5, 31, 26, 27, 16, 58, 32, 60, 55, 13, 57, 25, 38, 33] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 60.863617939034214 V(r_1,...,r_N) = 60.863617939034235 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.71529303e+00 7.31233253e-02 4.47800254e-01 | 1.71529303e+00 7.31233253e-02 4.47800254e-01 1 -1.61606804e+00 -1.94399642e+00 -1.78216334e+00 | -1.61606804e+00 -1.94399642e+00 -1.78216334e+00 2 -2.48714104e-01 -6.11055210e-01 7.74988786e-01 | -2.48714104e-01 -6.11055210e-01 7.74988786e-01 3 1.71824566e+01 -1.77402185e+01 -8.38551350e+00 | 1.71824566e+01 -1.77402185e+01 -8.38551350e+00 4 9.55039783e-01 1.42541343e+00 7.56880778e-01 | 9.55039783e-01 1.42541343e+00 7.56880778e-01 5 3.36803524e-01 -1.58487501e+00 -9.26216670e-01 | 3.36803524e-01 -1.58487501e+00 -9.26216670e-01 6 -5.32612791e-01 -1.82138000e+00 -6.97650790e-01 | -5.32612791e-01 -1.82138000e+00 -6.97650790e-01 7 1.13427177e+00 5.23720536e-01 -1.99626583e+00 | 1.13427177e+00 5.23720536e-01 -1.99626583e+00 8 1.64554088e+00 9.76060387e-01 -3.69486052e-02 | 1.64554088e+00 9.76060387e-01 -3.69486052e-02 9 -3.12782162e-01 -3.19897980e+00 -2.71746759e+00 | -3.12782162e-01 -3.19897980e+00 -2.71746759e+00 10 2.43345048e+00 -1.52578576e-01 -1.29033199e+00 | 2.43345048e+00 -1.52578576e-01 -1.29033199e+00 11 2.02665912e-01 -8.57559555e-01 -1.80365809e+00 | 2.02665912e-01 -8.57559555e-01 -1.80365809e+00 12 -2.89084939e-01 3.31841896e-01 1.96701870e+00 | -2.89084939e-01 3.31841896e-01 1.96701870e+00 13 1.75795206e-01 7.98247798e-01 1.86683954e+00 | 1.75795206e-01 7.98247798e-01 1.86683954e+00 14 -1.93564448e+00 -1.77649255e+00 3.70781433e+00 | -1.93564448e+00 -1.77649255e+00 3.70781433e+00 15 2.15639880e+00 1.86063154e+00 1.27158909e+00 | 2.15639880e+00 1.86063154e+00 1.27158909e+00 16 1.10550731e-01 -8.11767827e-01 6.00923312e-01 | 1.10550731e-01 -8.11767827e-01 6.00923312e-01 17 -3.42225955e+00 6.36115244e+00 -4.28033617e+00 | -3.42225955e+00 6.36115244e+00 -4.28033617e+00 18 3.43396167e-02 -3.38830358e-01 -4.82133615e-02 | 3.43396167e-02 -3.38830358e-01 -4.82133615e-02 19 -9.29582796e-01 2.35137296e-01 -2.01462803e+00 | -9.29582796e-01 2.35137296e-01 -2.01462803e+00 20 -1.57545935e+01 1.48149660e+01 7.49757123e+00 | -1.57545935e+01 1.48149660e+01 7.49757123e+00 21 -5.56558580e+00 -1.29391254e+01 5.72340020e+00 | -5.56558580e+00 -1.29391254e+01 5.72340020e+00 22 -8.43830131e-01 2.47190298e+00 1.70354500e+00 | -8.43830131e-01 2.47190298e+00 1.70354500e+00 23 -7.51887241e-02 -1.64639790e-01 8.59688796e-01 | -7.51887241e-02 -1.64639790e-01 8.59688796e-01 24 -7.97183483e-01 2.86453929e-01 -3.08062677e+00 | -7.97183483e-01 2.86453929e-01 -3.08062677e+00 25 -2.53982059e+01 1.23372436e+01 2.17204221e+01 | -2.53982059e+01 1.23372436e+01 2.17204221e+01 26 3.02173967e+01 -1.31717642e+01 -3.12443013e+01 | 3.02173967e+01 -1.31717642e+01 -3.12443013e+01 27 1.45072533e+00 6.30506549e-01 -1.28677165e+00 | 1.45072533e+00 6.30506549e-01 -1.28677165e+00 28 1.95176027e+00 4.12191529e-01 -3.68641146e-01 | 1.95176027e+00 4.12191529e-01 -3.68641146e-01 29 -1.82838831e+00 -3.61501480e-01 -1.47956590e+00 | -1.82838831e+00 -3.61501480e-01 -1.47956590e+00 30 7.19229026e+00 1.60894390e+01 5.64305807e-01 | 7.19229026e+00 1.60894390e+01 5.64305807e-01 31 -1.69271428e+00 2.32841148e+00 -4.97342527e-01 | -1.69271428e+00 2.32841148e+00 -4.97342527e-01 32 8.93900076e-01 1.92469408e+00 1.94641751e+00 | 8.93900076e-01 1.92469408e+00 1.94641751e+00 33 -1.81765269e+00 -1.05703255e+00 -4.52650547e-01 | -1.81765269e+00 -1.05703255e+00 -4.52650547e-01 34 3.96136616e-01 -6.35691003e+00 1.15239650e-01 | 3.96136616e-01 -6.35691003e+00 1.15239650e-01 35 -6.20029243e+00 -8.02542273e+00 1.14858866e+01 | -6.20029243e+00 -8.02542273e+00 1.14858866e+01 36 -8.69234907e-01 -1.21002867e+00 2.50799484e-01 | -8.69234907e-01 -1.21002867e+00 2.50799484e-01 37 -1.11826858e+01 -8.36457587e+00 1.93245375e+01 | -1.11826858e+01 -8.36457587e+00 1.93245375e+01 38 -1.60748800e-01 -1.38961089e+00 5.34350397e-01 | -1.60748800e-01 -1.38961089e+00 5.34350397e-01 39 -5.41929645e-01 1.31577723e+00 1.98702282e+00 | -5.41929645e-01 1.31577723e+00 1.98702282e+00 40 -2.88479478e+00 -5.37323256e-01 -1.62073978e+00 | -2.88479478e+00 -5.37323256e-01 -1.62073978e+00 41 -1.09231226e+01 2.11590942e+01 -2.25953960e+01 | -1.09231226e+01 2.11590942e+01 -2.25953960e+01 42 4.32373566e+00 -1.32123448e-01 -2.13267623e-01 | 4.32373566e+00 -1.32123448e-01 -2.13267623e-01 43 -1.01898299e+00 -4.41503367e-01 4.51008783e-01 | -1.01898299e+00 -4.41503367e-01 4.51008783e-01 44 1.32737027e+01 -2.35669684e+01 2.40857271e+01 | 1.32737027e+01 -2.35669684e+01 2.40857271e+01 45 4.43107786e-01 -5.20923944e-01 -1.04691394e+00 | 4.43107786e-01 -5.20923944e-01 -1.04691394e+00 46 -4.99721372e+01 -5.98711124e+01 -4.69319980e+01 | -4.99721372e+01 -5.98711124e+01 -4.69319980e+01 47 6.00719203e+01 6.84081517e+01 3.15571500e+01 | 6.00719203e+01 6.84081517e+01 3.15571500e+01 48 -5.50976810e+00 4.96620234e+00 8.85994249e-01 | -5.50976810e+00 4.96620234e+00 8.85994249e-01 49 1.26176103e+00 4.75022339e-01 1.41175145e-01 | 1.26176103e+00 4.75022339e-01 1.41175145e-01 50 -2.52593720e+00 4.35436603e+00 4.62267187e+00 | -2.52593720e+00 4.35436603e+00 4.62267187e+00 51 -5.48133753e-01 -4.79692588e-01 -9.30960148e-01 | -5.48133753e-01 -4.79692588e-01 -9.30960148e-01 52 1.75296289e+00 -2.19413574e+00 9.06702765e-01 | 1.75296289e+00 -2.19413574e+00 9.06702765e-01 53 -4.82517019e+00 -1.52657051e+00 1.43901541e+00 | -4.82517019e+00 -1.52657051e+00 1.43901541e+00 54 -2.97174768e+01 -3.58634406e+01 -3.24557573e+01 | -2.97174768e+01 -3.58634406e+01 -3.24557573e+01 55 2.75899423e+01 3.75188456e+01 3.45667729e+01 | 2.75899423e+01 3.75188456e+01 3.45667729e+01 56 4.72170133e+00 5.99481036e+00 -1.40262122e+01 | 4.72170133e+00 5.99481036e+00 -1.40262122e+01 57 1.68337082e+00 -1.60658896e+00 -8.52625422e-01 | 1.68337082e+00 -1.60658896e+00 -8.52625422e-01 58 -1.87095202e+01 -2.13334879e+01 -1.03804255e+01 | -1.87095202e+01 -2.13334879e+01 -1.03804255e+01 59 2.18692430e+01 2.11821414e+01 1.23786729e+01 | 2.18692430e+01 2.11821414e+01 1.23786729e+01 60 -1.03015329e-01 -5.02678509e-02 1.06503308e+00 | -1.03015329e-01 -5.02678509e-02 1.06503308e+00 61 -3.67323825e-01 -1.23917796e+00 -1.91739020e+00 | -3.67323825e-01 -1.23917796e+00 -1.91739020e+00 62 1.75918386e+00 4.76198903e-01 -2.62946584e+00 | 1.75918386e+00 4.76198903e-01 -2.62946584e+00 63 1.84918856e-01 3.50991457e+00 2.78347968e+00 | 1.84918856e-01 3.50991457e+00 2.78347968e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Al Co Ni (Configuration in file "config-AlCoNi.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [48, 8, 14, 47, 53, 29, 50, 22, 1, 61, 21, 55, 17, 51, 2, 46, 34, 12, 59, 56, 41, 10, 7, 35, 33, 36, 31, 43, 40, 5, 57, 26, 54, 24, 16, 23, 25, 44, 60, 49, 28, 20, 63, 27, 37, 62, 15, 3, 0, 39, 6, 13, 52, 4, 32, 11, 19, 30, 58, 18, 38, 9, 45, 42] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -76.12719963087413 V(r_1,...,r_N) = -76.12719963087432 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.48641804e-01 -3.46841601e-02 4.51515213e-01 | -2.48641804e-01 -3.46841601e-02 4.51515213e-01 1 5.14817967e+00 -6.57590412e+00 -5.63553791e+00 | 5.14817967e+00 -6.57590412e+00 -5.63553791e+00 2 1.03622495e+00 6.99630109e-01 -2.59696064e-01 | 1.03622495e+00 6.99630109e-01 -2.59696064e-01 3 -8.00794879e+00 6.05682002e+00 -5.46822308e-01 | -8.00794879e+00 6.05682002e+00 -5.46822308e-01 4 2.55447708e+00 -2.82795519e+00 7.36406189e-01 | 2.55447708e+00 -2.82795519e+00 7.36406189e-01 5 3.27322201e+00 1.01707797e+00 2.12836715e-01 | 3.27322201e+00 1.01707797e+00 2.12836715e-01 6 -6.76678157e+00 9.25773875e+00 4.95785818e+00 | -6.76678157e+00 9.25773875e+00 4.95785818e+00 7 5.38535203e+00 -7.22396099e+00 -7.06124104e+00 | 5.38535203e+00 -7.22396099e+00 -7.06124104e+00 8 -1.23982185e-01 7.68151014e-01 3.71899596e-01 | -1.23982185e-01 7.68151014e-01 3.71899596e-01 9 1.45177505e+00 -2.89496364e-01 -5.33700093e-01 | 1.45177505e+00 -2.89496364e-01 -5.33700093e-01 10 -4.05653925e-01 -6.79211899e-01 5.38229323e-01 | -4.05653925e-01 -6.79211899e-01 5.38229323e-01 11 -7.78291455e-01 1.38567403e+00 1.82794021e-02 | -7.78291455e-01 1.38567403e+00 1.82794021e-02 12 -3.36682280e+00 -3.68190404e+00 -4.19418261e+00 | -3.36682280e+00 -3.68190404e+00 -4.19418261e+00 13 2.90627839e+00 4.87547289e+00 4.47774539e+00 | 2.90627839e+00 4.87547289e+00 4.47774539e+00 14 7.00177977e+00 -1.08360129e+01 7.45751240e+00 | 7.00177977e+00 -1.08360129e+01 7.45751240e+00 15 -1.15512666e+00 -5.97155097e-01 8.58849642e-02 | -1.15512666e+00 -5.97155097e-01 8.58849642e-02 16 7.07464615e-01 3.66624885e-01 7.15697793e-01 | 7.07464615e-01 3.66624885e-01 7.15697793e-01 17 -9.73507909e+00 1.13242218e+01 5.42762422e+00 | -9.73507909e+00 1.13242218e+01 5.42762422e+00 18 7.15077946e+00 3.47748144e+00 -1.09384652e+01 | 7.15077946e+00 3.47748144e+00 -1.09384652e+01 19 9.01027984e-01 -7.55332093e-01 2.27469198e-01 | 9.01027984e-01 -7.55332093e-01 2.27469198e-01 20 4.36743549e+00 -1.32419990e+01 7.96869879e+00 | 4.36743549e+00 -1.32419990e+01 7.96869879e+00 21 5.86986701e+00 -5.01392292e+00 -9.41407435e+00 | 5.86986701e+00 -5.01392292e+00 -9.41407435e+00 22 1.57230905e+00 -1.36936179e-01 -3.14314575e-01 | 1.57230905e+00 -1.36936179e-01 -3.14314575e-01 23 -7.16938509e+00 6.62851882e+00 -2.08465815e+00 | -7.16938509e+00 6.62851882e+00 -2.08465815e+00 24 1.37884047e+00 4.72141249e+00 -5.13269818e+00 | 1.37884047e+00 4.72141249e+00 -5.13269818e+00 25 -9.05846167e+00 3.78889718e+00 -7.61472053e+00 | -9.05846167e+00 3.78889718e+00 -7.61472053e+00 26 -1.00981148e+01 -3.33494943e+00 -4.37391841e+00 | -1.00981148e+01 -3.33494943e+00 -4.37391841e+00 27 8.38441266e+00 1.94084200e+00 5.81503924e+00 | 8.38441266e+00 1.94084200e+00 5.81503924e+00 28 -1.23624644e+00 -7.20571309e+00 1.41502820e+00 | -1.23624644e+00 -7.20571309e+00 1.41502820e+00 29 9.38496542e+00 1.02423800e+00 5.77218509e+00 | 9.38496542e+00 1.02423800e+00 5.77218509e+00 30 -1.29509449e+00 -3.63436205e-01 1.87614929e+00 | -1.29509449e+00 -3.63436205e-01 1.87614929e+00 31 1.14613934e+00 -2.68554307e+00 1.80507773e-01 | 1.14613934e+00 -2.68554307e+00 1.80507773e-01 32 3.96613376e-01 3.64191071e-01 7.49211395e-01 | 3.96613376e-01 3.64191071e-01 7.49211395e-01 33 4.85402311e-01 3.20075763e+00 -4.57844947e+00 | 4.85402311e-01 3.20075763e+00 -4.57844947e+00 34 -2.42083822e+00 3.62218322e+00 1.27455161e+00 | -2.42083822e+00 3.62218322e+00 1.27455161e+00 35 -2.43676413e+00 7.95296600e+00 -3.51315544e+00 | -2.43676413e+00 7.95296600e+00 -3.51315544e+00 36 1.33102817e+00 -1.76749818e+00 3.46939346e+00 | 1.33102817e+00 -1.76749818e+00 3.46939346e+00 37 -5.90340795e-01 3.23454904e-01 -4.72108506e-01 | -5.90340795e-01 3.23454904e-01 -4.72108506e-01 38 -6.01926325e+00 -1.28972192e+01 -9.35115958e+00 | -6.01926325e+00 -1.28972192e+01 -9.35115958e+00 39 5.66719643e+00 1.26296533e+01 9.81283271e+00 | 5.66719643e+00 1.26296533e+01 9.81283271e+00 40 -9.69046210e-01 -1.01808893e+00 -8.90751479e-02 | -9.69046210e-01 -1.01808893e+00 -8.90751479e-02 41 4.81254921e+00 -1.24613677e+01 -4.12127772e+00 | 4.81254921e+00 -1.24613677e+01 -4.12127772e+00 42 3.55578160e+00 4.30508839e+00 -3.76581428e+00 | 3.55578160e+00 4.30508839e+00 -3.76581428e+00 43 6.07726436e+00 -5.90559980e+00 -5.73752793e+00 | 6.07726436e+00 -5.90559980e+00 -5.73752793e+00 44 2.40648628e-01 1.45235639e+00 4.16348949e-01 | 2.40648628e-01 1.45235639e+00 4.16348949e-01 45 -7.84997999e-01 -1.26792208e+00 -1.26396469e+00 | -7.84997999e-01 -1.26792208e+00 -1.26396469e+00 46 -3.30865163e+00 4.50430543e+00 9.29894670e+00 | -3.30865163e+00 4.50430543e+00 9.29894670e+00 47 3.03876209e+00 1.10265496e+00 -1.26183410e+00 | 3.03876209e+00 1.10265496e+00 -1.26183410e+00 48 -5.82862916e+00 6.30430078e+00 5.94464306e+00 | -5.82862916e+00 6.30430078e+00 5.94464306e+00 49 2.73191911e+00 -1.42230688e+00 1.02935438e+00 | 2.73191911e+00 -1.42230688e+00 1.02935438e+00 50 5.02365139e-01 -3.40818717e+00 9.44752381e+00 | 5.02365139e-01 -3.40818717e+00 9.44752381e+00 51 -7.67565033e-01 1.46453963e-01 -1.09229312e+00 | -7.67565033e-01 1.46453963e-01 -1.09229312e+00 52 -1.15851926e+01 -3.88768337e+00 -8.70120417e+00 | -1.15851926e+01 -3.88768337e+00 -8.70120417e+00 53 1.01227125e+01 4.41508522e+00 6.40878588e+00 | 1.01227125e+01 4.41508522e+00 6.40878588e+00 54 9.60759072e-01 -1.04278165e+00 -4.89699383e-01 | 9.60759072e-01 -1.04278165e+00 -4.89699383e-01 55 3.61755714e-02 -5.09652911e-01 -4.88601873e-01 | 3.61755714e-02 -5.09652911e-01 -4.88601873e-01 56 -1.62816098e+00 1.73053252e+00 2.90576880e-01 | -1.62816098e+00 1.73053252e+00 2.90576880e-01 57 1.22086699e+00 -4.22317566e-01 1.42130251e+00 | 1.22086699e+00 -4.22317566e-01 1.42130251e+00 58 -8.36797848e+00 -1.03944931e+00 -9.30935573e+00 | -8.36797848e+00 -1.03944931e+00 -9.30935573e+00 59 4.21004842e+00 -7.06420584e-01 6.87223723e+00 | 4.21004842e+00 -7.06420584e-01 6.87223723e+00 60 -9.74745299e+00 6.55728571e+00 6.55703469e+00 | -9.74745299e+00 6.55728571e+00 6.55703469e+00 61 -2.27109565e+00 -1.48397770e+00 -1.16348337e+00 | -2.27109565e+00 -1.48397770e+00 -1.16348337e+00 62 -7.43425713e+00 -1.12293692e+01 -3.74118579e+00 | -7.43425713e+00 -1.12293692e+01 -3.74118579e+00 63 8.59524155e+00 1.00098882e+01 5.54490947e+00 | 8.59524155e+00 1.00098882e+01 5.54490947e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- ========================================================================================================================= To pass this verification check the model must be invariant with respect to perumutation symmetry for all configurations it was able to compute. Grade: P Comment: Model energy has permutation symmetry for all configurations the model was able to compute. === Verification check vc-permutation-symmetry end (2019-07-11 07:57:01) ===