!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 Supported species : B C N random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = B (Configuration in file "config-B.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [38, 55, 35, 16, 32, 44, 25, 21, 56, 14, 19, 63, 24, 20, 9, 62, 3, 50, 39, 10, 13, 7, 36, 30, 12, 6, 33, 60, 40, 31, 23, 29, 4, 26, 37, 2, 22, 34, 0, 18, 28, 49, 51, 58, 5, 47, 59, 45, 61, 41, 17, 42, 57, 54, 53, 1, 8, 52, 43, 46, 27, 48, 15, 11] 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)) = -1.4139992148799803 V(r_1,...,r_N) = -1.4139992148798453 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 1.85487550e+00 5.68326263e-01 -2.46235969e-01 | 1.85487550e+00 5.68326263e-01 -2.46235969e-01 1 -8.54915911e-01 8.36939064e-01 1.33317373e+00 | -8.54915911e-01 8.36939064e-01 1.33317373e+00 2 1.57266552e+00 -3.96655426e+00 -3.99174332e+00 | 1.57266552e+00 -3.96655426e+00 -3.99174332e+00 3 -1.99658314e+00 -4.00519937e+00 8.65847450e-01 | -1.99658314e+00 -4.00519937e+00 8.65847450e-01 4 -8.83077520e+00 3.69453059e+01 1.56931855e+01 | -8.83077520e+00 3.69453059e+01 1.56931855e+01 5 1.69796265e+01 -3.28944944e+01 -2.34691882e+00 | 1.69796265e+01 -3.28944944e+01 -2.34691882e+00 6 -1.26259108e+01 -6.08570865e+00 1.91757596e+00 | -1.26259108e+01 -6.08570865e+00 1.91757596e+00 7 -3.26996896e+00 6.05531523e+00 -1.99263990e+00 | -3.26996896e+00 6.05531523e+00 -1.99263990e+00 8 -1.18938111e+00 -5.52827793e-01 -1.94046765e+00 | -1.18938111e+00 -5.52827793e-01 -1.94046765e+00 9 5.98953208e+00 -1.76193916e-01 -2.85466013e+00 | 5.98953208e+00 -1.76193916e-01 -2.85466013e+00 10 3.44919458e+00 -4.05069449e-01 -2.27623130e-01 | 3.44919458e+00 -4.05069449e-01 -2.27623130e-01 11 -1.54139600e+00 1.77101803e+00 -6.30900942e+00 | -1.54139600e+00 1.77101803e+00 -6.30900942e+00 12 7.64589479e+00 -3.91880377e+00 1.77944978e+00 | 7.64589479e+00 -3.91880377e+00 1.77944978e+00 13 1.65169897e+00 -1.81483515e+00 7.65970760e-01 | 1.65169897e+00 -1.81483515e+00 7.65970760e-01 14 7.41932432e-01 -3.21560480e-01 -8.43796928e+00 | 7.41932432e-01 -3.21560480e-01 -8.43796928e+00 15 -4.05860415e+00 -5.69605259e+00 -3.77517768e+00 | -4.05860415e+00 -5.69605259e+00 -3.77517768e+00 16 -4.63803700e+00 8.02619802e-01 -9.16254706e+00 | -4.63803700e+00 8.02619802e-01 -9.16254706e+00 17 -6.32603877e+00 9.33249443e+00 -6.37583106e+00 | -6.32603877e+00 9.33249443e+00 -6.37583106e+00 18 8.45207436e-01 6.05233916e-01 -2.77127527e+00 | 8.45207436e-01 6.05233916e-01 -2.77127527e+00 19 -2.08505179e+01 8.73190482e+00 -9.14438171e+00 | -2.08505179e+01 8.73190482e+00 -9.14438171e+00 20 -3.58992496e+00 -2.13902859e+01 -6.15195447e+00 | -3.58992496e+00 -2.13902859e+01 -6.15195447e+00 21 8.26736947e+00 -2.39583144e+00 2.13316137e-01 | 8.26736947e+00 -2.39583144e+00 2.13316137e-01 22 -1.13331608e+01 3.88296049e+00 -4.66743785e+00 | -1.13331608e+01 3.88296049e+00 -4.66743785e+00 23 -5.70363372e-01 1.69007800e+00 3.61860118e+00 | -5.70363372e-01 1.69007800e+00 3.61860118e+00 24 2.04060373e+00 -7.67628429e+00 -7.04680352e+00 | 2.04060373e+00 -7.67628429e+00 -7.04680352e+00 25 1.15346666e+01 8.69939234e+00 -5.84992595e+00 | 1.15346666e+01 8.69939234e+00 -5.84992595e+00 26 3.85148927e-01 -5.54522966e-01 4.30991415e-01 | 3.85148927e-01 -5.54522966e-01 4.30991415e-01 27 1.61516343e+00 1.95811095e-01 2.13865342e+00 | 1.61516343e+00 1.95811095e-01 2.13865342e+00 28 4.37292367e+00 -7.68906186e+00 -4.56663945e+00 | 4.37292367e+00 -7.68906186e+00 -4.56663945e+00 29 9.11883382e+00 6.94426359e+00 -1.85245872e+00 | 9.11883382e+00 6.94426359e+00 -1.85245872e+00 30 7.37414927e+00 3.59961451e+00 -9.95387902e-01 | 7.37414927e+00 3.59961451e+00 -9.95387902e-01 31 1.49126970e-01 2.62570492e+00 3.55775633e+00 | 1.49126970e-01 2.62570492e+00 3.55775633e+00 32 -4.22990444e+00 -1.86656565e+00 -1.12261543e+00 | -4.22990444e+00 -1.86656565e+00 -1.12261543e+00 33 -5.74642359e-02 -3.33305245e+00 -1.92976406e+00 | -5.74642359e-02 -3.33305245e+00 -1.92976406e+00 34 -9.34516121e+00 -2.30012159e+01 -1.84435898e+01 | -9.34516121e+00 -2.30012159e+01 -1.84435898e+01 35 -1.74053388e+01 -5.74955724e+00 8.44233460e-01 | -1.74053388e+01 -5.74955724e+00 8.44233460e-01 36 5.58859604e-01 8.64431927e-01 -2.55367876e-01 | 5.58859604e-01 8.64431927e-01 -2.55367876e-01 37 2.68821820e-01 -2.69114661e+00 -9.77453103e-01 | 2.68821820e-01 -2.69114661e+00 -9.77453103e-01 38 1.13605339e+00 -1.80531332e-01 4.16974354e-02 | 1.13605339e+00 -1.80531332e-01 4.16974354e-02 39 5.83171312e+00 8.15126273e+00 2.39001280e+00 | 5.83171312e+00 8.15126273e+00 2.39001280e+00 40 -4.22348822e-01 -6.12071431e+00 9.12153668e+00 | -4.22348822e-01 -6.12071431e+00 9.12153668e+00 41 -2.97939799e+00 -1.03071360e+01 1.49498516e+00 | -2.97939799e+00 -1.03071360e+01 1.49498516e+00 42 -2.36969772e+00 -1.66172191e+00 -5.39438379e+00 | -2.36969772e+00 -1.66172191e+00 -5.39438379e+00 43 6.81425681e+00 1.45874505e+00 1.57687699e-01 | 6.81425681e+00 1.45874505e+00 1.57687699e-01 44 -1.26884576e+00 -3.89186635e-01 3.13415547e+00 | -1.26884576e+00 -3.89186635e-01 3.13415547e+00 45 1.34389207e+00 -7.97878734e-01 2.37586321e+00 | 1.34389207e+00 -7.97878734e-01 2.37586321e+00 46 4.59048472e+00 -1.10766764e+01 7.80576201e+00 | 4.59048472e+00 -1.10766764e+01 7.80576201e+00 47 -2.07189336e+00 1.78363531e+00 9.44926422e+00 | -2.07189336e+00 1.78363531e+00 9.44926422e+00 48 -1.87822283e+00 -1.15710319e+00 1.71227903e-01 | -1.87822283e+00 -1.15710319e+00 1.71227903e-01 49 -1.06992180e+01 1.02588713e+01 -5.99295835e-01 | -1.06992180e+01 1.02588713e+01 -5.99295835e-01 50 -3.86700618e+00 4.46760613e+00 -5.94568729e+00 | -3.86700618e+00 4.46760613e+00 -5.94568729e+00 51 1.63244242e+00 2.53241973e+01 1.34840200e+01 | 1.63244242e+00 2.53241973e+01 1.34840200e+01 52 -1.11492842e+00 -4.88250982e+00 2.34637450e+01 | -1.11492842e+00 -4.88250982e+00 2.34637450e+01 53 5.70086509e+00 -2.09404228e+00 1.09867517e+01 | 5.70086509e+00 -2.09404228e+00 1.09867517e+01 54 -5.98162806e-01 2.30419258e-01 8.30376197e-01 | -5.98162806e-01 2.30419258e-01 8.30376197e-01 55 -1.15956912e+00 2.57810967e+00 2.23072057e+00 | -1.15956912e+00 2.57810967e+00 2.23072057e+00 56 -2.84024458e+00 9.93667967e-02 -5.69121051e+00 | -2.84024458e+00 9.93667967e-02 -5.69121051e+00 57 1.34765199e+01 -1.53034948e+00 2.91110567e-01 | 1.34765199e+01 -1.53034948e+00 2.91110567e-01 58 7.63576157e+00 1.21987190e+01 1.12991330e+01 | 7.63576157e+00 1.21987190e+01 1.12991330e+01 59 -3.07414778e+00 -6.36941334e+00 2.34115375e+00 | -3.07414778e+00 -6.36941334e+00 2.34115375e+00 60 1.40438197e+00 4.17115839e+00 6.03658355e-01 | 1.40438197e+00 4.17115839e+00 6.03658355e-01 61 5.17922427e+00 2.86608868e+00 2.94284682e+00 | 5.17922427e+00 2.86608868e+00 2.94284682e+00 62 6.34580489e+00 1.37007552e+01 -9.08107322e+00 | 6.34580489e+00 1.37007552e+01 -9.08107322e+00 63 -4.50565245e-01 1.31173836e+00 2.37306550e+00 | -4.50565245e-01 1.31173836e+00 2.37306550e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = C (Configuration in file "config-C.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [43, 57, 59, 53, 20, 62, 17, 9, 31, 7, 15, 23, 30, 35, 39, 10, 47, 6, 19, 18, 4, 61, 25, 11, 32, 22, 51, 45, 50, 52, 12, 8, 24, 49, 58, 13, 37, 36, 44, 14, 42, 54, 40, 0, 38, 27, 56, 16, 55, 33, 28, 26, 29, 3, 41, 48, 46, 1, 34, 2, 63, 21, 5, 60] 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)) = 4587.878231593261 V(r_1,...,r_N) = 4587.8782315932585 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 -1.17594933e+02 4.78741437e+00 -1.16727504e+02 | -1.17594933e+02 4.78741437e+00 -1.16727504e+02 1 -7.10172702e+01 -2.82345584e+01 -2.32109017e+02 | -7.10172702e+01 -2.82345584e+01 -2.32109017e+02 2 3.53923001e+01 9.13922584e+00 -1.47431013e+02 | 3.53923001e+01 9.13922584e+00 -1.47431013e+02 3 1.43149515e+02 8.74067762e+01 -3.39088163e+02 | 1.43149515e+02 8.74067762e+01 -3.39088163e+02 4 1.74413346e+02 -2.92611165e+02 1.33271499e+02 | 1.74413346e+02 -2.92611165e+02 1.33271499e+02 5 -4.44884097e+02 -2.94307415e+01 5.75122343e+01 | -4.44884097e+02 -2.94307415e+01 5.75122343e+01 6 -5.84305649e+01 -5.01681471e+01 -5.76589213e+01 | -5.84305649e+01 -5.01681471e+01 -5.76589213e+01 7 -6.47022462e+02 -2.35591586e+02 -1.32887454e+03 | -6.47022462e+02 -2.35591586e+02 -1.32887454e+03 8 2.08467904e+01 -1.06434293e+01 -2.33997330e+01 | 2.08467904e+01 -1.06434293e+01 -2.33997330e+01 9 -1.03347602e+00 -1.77575805e+01 -5.85244281e+01 | -1.03347602e+00 -1.77575805e+01 -5.85244281e+01 10 4.35209785e+00 -9.87884571e+00 -3.63913839e+01 | 4.35209785e+00 -9.87884571e+00 -3.63913839e+01 11 4.53277678e+01 8.38059854e+01 5.92204009e+00 | 4.53277678e+01 8.38059854e+01 5.92204009e+00 12 5.32246266e+00 -2.91258221e+01 1.64313147e+01 | 5.32246266e+00 -2.91258221e+01 1.64313147e+01 13 5.52824733e+01 -1.04521160e+02 -1.02215032e+01 | 5.52824733e+01 -1.04521160e+02 -1.02215032e+01 14 6.16291863e+02 9.41381832e+00 -2.72325887e+02 | 6.16291863e+02 9.41381832e+00 -2.72325887e+02 15 -2.42741908e+02 -2.04139101e+02 -2.92550189e+02 | -2.42741908e+02 -2.04139101e+02 -2.92550189e+02 16 -2.97087188e+01 1.01893294e+00 -3.56164854e+01 | -2.97087188e+01 1.01893294e+00 -3.56164854e+01 17 -6.85598520e+01 2.55705139e+01 -1.65988107e+02 | -6.85598520e+01 2.55705139e+01 -1.65988107e+02 18 -9.08932924e+01 -6.08396865e+01 -1.91335704e+02 | -9.08932924e+01 -6.08396865e+01 -1.91335704e+02 19 8.68474224e+01 1.77116917e+02 1.24033356e+02 | 8.68474224e+01 1.77116917e+02 1.24033356e+02 20 1.25295211e+02 2.91507865e+02 -5.64489947e+01 | 1.25295211e+02 2.91507865e+02 -5.64489947e+01 21 2.34913477e+02 1.16065478e+02 1.26393586e+01 | 2.34913477e+02 1.16065478e+02 1.26393586e+01 22 -9.40014686e+01 1.28535961e+01 -8.78010540e+01 | -9.40014686e+01 1.28535961e+01 -8.78010540e+01 23 -1.32719792e+01 8.80466750e+01 7.38490129e+01 | -1.32719792e+01 8.80466750e+01 7.38490129e+01 24 6.67144706e+01 -1.73581881e+02 -8.35167120e+02 | 6.67144706e+01 -1.73581881e+02 -8.35167120e+02 25 1.43228889e+02 4.18460116e+02 -1.80219770e+02 | 1.43228889e+02 4.18460116e+02 -1.80219770e+02 26 6.10308951e+01 -5.03427118e+01 -7.62731758e+01 | 6.10308951e+01 -5.03427118e+01 -7.62731758e+01 27 2.14827569e+01 7.52862614e+01 2.71421505e+01 | 2.14827569e+01 7.52862614e+01 2.71421505e+01 28 -2.38168629e+02 -3.54541496e+02 7.80700776e+02 | -2.38168629e+02 -3.54541496e+02 7.80700776e+02 29 2.20980657e+02 -1.47791790e+02 -7.05186981e+01 | 2.20980657e+02 -1.47791790e+02 -7.05186981e+01 30 -1.50901438e+01 3.45515158e+01 -1.33020068e+01 | -1.50901438e+01 3.45515158e+01 -1.33020068e+01 31 5.53788067e+02 1.95741465e+03 -9.65559738e+02 | 5.53788067e+02 1.95741465e+03 -9.65559738e+02 32 -2.16116706e+02 -1.14799858e+01 1.34298366e+02 | -2.16116706e+02 -1.14799858e+01 1.34298366e+02 33 -5.58191968e+00 -3.31677828e+02 -6.02142223e+02 | -5.58191968e+00 -3.31677828e+02 -6.02142223e+02 34 1.95625308e+02 9.96200927e+01 1.69684500e+03 | 1.95625308e+02 9.96200927e+01 1.69684500e+03 35 9.26141488e+00 -2.38183550e+01 3.92884008e+00 | 9.26141488e+00 -2.38183550e+01 3.92884008e+00 36 -1.15362962e+01 -2.75996537e+02 7.05708506e+01 | -1.15362962e+01 -2.75996537e+02 7.05708506e+01 37 2.46904411e+02 -7.62439322e+01 4.02543218e+02 | 2.46904411e+02 -7.62439322e+01 4.02543218e+02 38 -5.58747941e+02 3.88548705e+02 1.80161608e+02 | -5.58747941e+02 3.88548705e+02 1.80161608e+02 39 1.11664386e+01 1.21787965e+02 2.22007213e+02 | 1.11664386e+01 1.21787965e+02 2.22007213e+02 40 1.17302687e+02 -3.18890179e+02 3.90488283e+02 | 1.17302687e+02 -3.18890179e+02 3.90488283e+02 41 -7.00728271e+00 -8.53813163e+01 -4.17067672e+01 | -7.00728271e+00 -8.53813163e+01 -4.17067672e+01 42 6.99545214e+02 -5.91641633e+02 3.56597946e+02 | 6.99545214e+02 -5.91641633e+02 3.56597946e+02 43 -8.39583316e+01 3.22921980e+02 -3.30228392e+02 | -8.39583316e+01 3.22921980e+02 -3.30228392e+02 44 4.29187475e+01 -2.73242807e+02 3.76084020e+01 | 4.29187475e+01 -2.73242807e+02 3.76084020e+01 45 4.43018692e+01 1.83530401e+02 7.29196255e+01 | 4.43018692e+01 1.83530401e+02 7.29196255e+01 46 -7.69432847e+00 -1.34289742e+02 5.78973788e+01 | -7.69432847e+00 -1.34289742e+02 5.78973788e+01 47 1.00156399e+02 -1.96583981e+01 1.30959430e+02 | 1.00156399e+02 -1.96583981e+01 1.30959430e+02 48 -9.48520616e+01 -7.50588667e+00 1.81447850e+01 | -9.48520616e+01 -7.50588667e+00 1.81447850e+01 49 -3.97865382e+01 7.09366988e+00 6.09628070e+00 | -3.97865382e+01 7.09366988e+00 6.09628070e+00 50 -1.31047246e+02 1.04574015e+02 1.83267488e+02 | -1.31047246e+02 1.04574015e+02 1.83267488e+02 51 -3.86738001e+02 2.31126483e+02 -7.82375503e+02 | -3.86738001e+02 2.31126483e+02 -7.82375503e+02 52 -1.22151852e+02 -2.65185494e+01 6.84824619e+00 | -1.22151852e+02 -2.65185494e+01 6.84824619e+00 53 -1.92492584e+02 -4.01409927e+01 4.49648610e+02 | -1.92492584e+02 -4.01409927e+01 4.49648610e+02 54 1.05935573e+01 8.42542347e+00 -6.13970810e+01 | 1.05935573e+01 8.42542347e+00 -6.13970810e+01 55 -1.84038859e+01 4.31537707e+01 8.17396723e+01 | -1.84038859e+01 4.31537707e+01 8.17396723e+01 56 -1.15402092e+02 4.89090608e+02 -3.08916162e+01 | -1.15402092e+02 4.89090608e+02 -3.08916162e+01 57 3.07797259e+02 -1.03051508e+02 -2.47368170e+01 | 3.07797259e+02 -1.03051508e+02 -2.47368170e+01 58 -5.91705176e+02 -1.63426923e+03 1.09225425e+03 | -5.91705176e+02 -1.63426923e+03 1.09225425e+03 59 4.23797870e+01 6.34037660e+01 2.72492712e+01 | 4.23797870e+01 6.34037660e+01 2.72492712e+01 60 1.05235049e+01 3.17662876e+01 1.12183257e+02 | 1.05235049e+01 3.17662876e+01 1.12183257e+02 61 3.65953057e+01 -1.46115456e+01 1.90190091e+01 | 3.65953057e+01 -1.46115456e+01 1.90190091e+01 62 1.69529796e+02 1.56143360e+02 3.71548074e+02 | 1.69529796e+02 1.56143360e+02 3.71548074e+02 63 5.63788777e+01 1.23985855e+02 1.10684696e+02 | 5.63788777e+01 1.23985855e+02 1.10684696e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = N (Configuration in file "config-N.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [15, 32, 16, 62, 39, 20, 34, 18, 37, 28, 24, 22, 53, 48, 49, 0, 2, 60, 7, 44, 5, 31, 11, 50, 10, 36, 27, 26, 9, 43, 58, 21, 1, 42, 6, 38, 25, 8, 35, 4, 57, 47, 33, 29, 19, 51, 61, 41, 13, 14, 23, 45, 59, 12, 56, 63, 54, 40, 30, 52, 17, 46, 3, 55] 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)) = -18.40283433135879 V(r_1,...,r_N) = -18.402834331359024 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 -1.39793985e+00 2.81250948e+00 -1.19954740e+01 | -1.39793985e+00 2.81250948e+00 -1.19954740e+01 1 -7.42724739e+00 -8.88626014e+00 -5.26314406e+00 | -7.42724739e+00 -8.88626014e+00 -5.26314406e+00 2 -2.24343193e+00 -1.03333596e-01 -1.04183004e+00 | -2.24343193e+00 -1.03333596e-01 -1.04183004e+00 3 7.01850733e+00 -2.54603721e+01 5.59651696e+00 | 7.01850733e+00 -2.54603721e+01 5.59651696e+00 4 3.16597583e+00 8.92801522e-01 8.34576502e+00 | 3.16597583e+00 8.92801522e-01 8.34576502e+00 5 -5.02003889e-01 -8.36256629e+00 4.42562763e+00 | -5.02003889e-01 -8.36256629e+00 4.42562763e+00 6 -2.72276856e+00 2.27686713e+00 -2.54967519e+00 | -2.72276856e+00 2.27686713e+00 -2.54967519e+00 7 -6.75529657e+00 -6.01742287e+00 1.31666212e+01 | -6.75529657e+00 -6.01742287e+00 1.31666212e+01 8 -5.85407671e+00 -8.98070498e+00 1.91146093e+00 | -5.85407671e+00 -8.98070498e+00 1.91146093e+00 9 -2.10909999e+00 4.76937396e+00 -1.14338084e+01 | -2.10909999e+00 4.76937396e+00 -1.14338084e+01 10 8.22576797e+00 -3.39600237e+00 -3.84252998e+00 | 8.22576797e+00 -3.39600237e+00 -3.84252998e+00 11 7.65438247e+00 -5.24329963e+00 8.17910224e-01 | 7.65438247e+00 -5.24329963e+00 8.17910224e-01 12 -3.05257880e-01 -1.19029753e+00 -2.33005541e+00 | -3.05257880e-01 -1.19029753e+00 -2.33005541e+00 13 7.44070429e-01 -1.01383490e-01 7.13384410e-01 | 7.44070429e-01 -1.01383490e-01 7.13384410e-01 14 9.50890454e+00 6.41897322e-01 -2.93808301e+00 | 9.50890454e+00 6.41897322e-01 -2.93808301e+00 15 9.64882436e+00 3.69159825e+00 -4.69153602e+00 | 9.64882436e+00 3.69159825e+00 -4.69153602e+00 16 -8.76197564e-01 1.04018168e+00 -8.15628440e-01 | -8.76197564e-01 1.04018168e+00 -8.15628440e-01 17 -2.12861493e+00 3.66680395e+00 -3.26267162e+00 | -2.12861493e+00 3.66680395e+00 -3.26267162e+00 18 -9.43392387e-01 5.36501971e+00 -2.78626344e+00 | -9.43392387e-01 5.36501971e+00 -2.78626344e+00 19 1.55275600e+00 3.75642659e+00 -1.58507844e+00 | 1.55275600e+00 3.75642659e+00 -1.58507844e+00 20 -4.66991947e+00 1.25110141e+01 -1.44986021e+01 | -4.66991947e+00 1.25110141e+01 -1.44986021e+01 21 -3.26769887e+00 -1.59840004e+00 -4.73842940e+00 | -3.26769887e+00 -1.59840004e+00 -4.73842940e+00 22 1.40577020e+00 -9.16870662e-02 -1.05810760e+00 | 1.40577020e+00 -9.16870662e-02 -1.05810760e+00 23 -7.17833262e-01 -2.75159306e-01 -1.16237890e+00 | -7.17833262e-01 -2.75159306e-01 -1.16237890e+00 24 -6.78143364e+00 1.97209485e+01 -1.10035459e+01 | -6.78143364e+00 1.97209485e+01 -1.10035459e+01 25 8.45077672e-01 -2.66184738e-01 -2.49098245e-01 | 8.45077672e-01 -2.66184738e-01 -2.49098245e-01 26 -1.14818817e+00 -2.80643838e-01 7.76267306e-01 | -1.14818817e+00 -2.80643838e-01 7.76267306e-01 27 2.00739579e+00 2.55681589e+00 -4.11514705e+00 | 2.00739579e+00 2.55681589e+00 -4.11514705e+00 28 -6.70088749e+00 2.96844687e+00 -8.43158513e+00 | -6.70088749e+00 2.96844687e+00 -8.43158513e+00 29 1.85579909e+00 4.59081517e+00 4.46770525e+00 | 1.85579909e+00 4.59081517e+00 4.46770525e+00 30 4.88149187e-01 -9.19856609e-01 -4.49820602e-01 | 4.88149187e-01 -9.19856609e-01 -4.49820602e-01 31 1.12109779e+00 1.09534356e-01 -7.86417608e-01 | 1.12109779e+00 1.09534356e-01 -7.86417608e-01 32 -2.17828057e+00 -2.59935584e+00 2.39833929e+00 | -2.17828057e+00 -2.59935584e+00 2.39833929e+00 33 1.51785382e+00 -2.37393511e-01 7.71786258e+00 | 1.51785382e+00 -2.37393511e-01 7.71786258e+00 34 1.66835745e+00 -4.45484661e+00 8.26811716e+00 | 1.66835745e+00 -4.45484661e+00 8.26811716e+00 35 -2.82712706e-01 -6.03968076e+00 -2.79953240e+00 | -2.82712706e-01 -6.03968076e+00 -2.79953240e+00 36 -6.18843372e-03 1.18955860e+00 -2.23896632e-01 | -6.18843372e-03 1.18955860e+00 -2.23896632e-01 37 -4.02776336e-01 -2.67372319e-01 -8.02152769e-01 | -4.02776336e-01 -2.67372319e-01 -8.02152769e-01 38 8.39284377e-01 -1.55948030e+00 -6.28879499e-01 | 8.39284377e-01 -1.55948030e+00 -6.28879499e-01 39 6.76008651e-01 -2.33565758e+00 2.50879604e-01 | 6.76008651e-01 -2.33565758e+00 2.50879604e-01 40 1.08630615e+00 -9.48161919e-02 1.00157206e+00 | 1.08630615e+00 -9.48161919e-02 1.00157206e+00 41 -1.49382030e-01 -1.18107550e+00 2.05869508e+00 | -1.49382030e-01 -1.18107550e+00 2.05869508e+00 42 -2.29717558e+00 -6.93113624e+00 9.84010742e+00 | -2.29717558e+00 -6.93113624e+00 9.84010742e+00 43 3.72375559e+00 -3.46836516e+00 4.21981833e+00 | 3.72375559e+00 -3.46836516e+00 4.21981833e+00 44 -1.45777404e+00 -4.99493273e-01 2.69253684e-02 | -1.45777404e+00 -4.99493273e-01 2.69253684e-02 45 -4.32901065e-01 3.49952921e-01 -1.15073193e+00 | -4.32901065e-01 3.49952921e-01 -1.15073193e+00 46 7.30333395e-01 -2.49108861e+00 1.82490028e+00 | 7.30333395e-01 -2.49108861e+00 1.82490028e+00 47 1.66377742e+00 -3.17746933e+00 3.62364672e+00 | 1.66377742e+00 -3.17746933e+00 3.62364672e+00 48 -3.16331044e+00 1.09252579e+00 2.39596912e+00 | -3.16331044e+00 1.09252579e+00 2.39596912e+00 49 -3.97102036e+00 2.12286447e+00 3.04399507e+00 | -3.97102036e+00 2.12286447e+00 3.04399507e+00 50 -2.20258410e+00 3.43475397e-01 -3.13298149e+00 | -2.20258410e+00 3.43475397e-01 -3.13298149e+00 51 6.74528658e-01 1.00341733e+00 7.38162031e-01 | 6.74528658e-01 1.00341733e+00 7.38162031e-01 52 -4.79471955e+00 3.78018055e+00 5.33516273e+00 | -4.79471955e+00 3.78018055e+00 5.33516273e+00 53 -1.91339852e-01 6.98645951e-01 -1.69557667e+00 | -1.91339852e-01 6.98645951e-01 -1.69557667e+00 54 -1.36237128e+00 7.57645779e-01 4.21131688e+00 | -1.36237128e+00 7.57645779e-01 4.21131688e+00 55 -1.42112073e-01 5.86723863e-01 1.62446559e+00 | -1.42112073e-01 5.86723863e-01 1.62446559e+00 56 5.51669497e+00 1.31995895e+00 1.52237898e+00 | 5.51669497e+00 1.31995895e+00 1.52237898e+00 57 -1.44653215e+01 -2.37691360e+01 -2.44374739e+01 | -1.44653215e+01 -2.37691360e+01 -2.44374739e+01 58 2.21834574e+01 5.80139736e+01 1.02693411e+01 | 2.21834574e+01 5.80139736e+01 1.02693411e+01 59 1.08181110e-01 1.55664863e+00 1.78780152e+00 | 1.08181110e-01 1.55664863e+00 1.78780152e+00 60 2.44260420e+00 -1.69032034e+01 9.42434352e+00 | 2.44260420e+00 -1.69032034e+01 9.42434352e+00 61 2.48324901e+00 -2.24359415e-01 6.93132357e+00 | 2.48324901e+00 -2.24359415e-01 6.93132357e+00 62 -7.00102936e+00 3.99729599e+00 7.17625787e+00 | -7.00102936e+00 3.99729599e+00 7.17625787e+00 63 4.95416950e-01 -7.76417666e-01 -1.25050120e-02 | 4.95416950e-01 -7.76417666e-01 -1.25050120e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = B C N (Configuration in file "config-BCN.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [29, 23, 13, 27, 39, 53, 48, 60, 45, 49, 35, 47, 40, 2, 22, 26, 33, 42, 32, 38, 51, 57, 14, 1, 28, 54, 15, 3, 24, 0, 36, 34, 18, 16, 31, 10, 30, 62, 19, 4, 12, 55, 17, 43, 63, 8, 59, 11, 6, 9, 52, 20, 50, 5, 25, 41, 56, 21, 61, 46, 7, 58, 37, 44] 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)) = 3180.364350820871 V(r_1,...,r_N) = 3180.364350820872 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 -1.50136202e+03 2.15583324e+02 -5.79547326e+02 | -1.50136202e+03 2.15583324e+02 -5.79547326e+02 1 1.59572386e+03 -3.16524487e+02 1.80990499e+02 | 1.59572386e+03 -3.16524487e+02 1.80990499e+02 2 -7.49147378e+01 -7.28298099e+01 -8.07465713e+01 | -7.49147378e+01 -7.28298099e+01 -8.07465713e+01 3 9.42731094e+01 5.39696970e+01 7.26437051e+01 | 9.42731094e+01 5.39696970e+01 7.26437051e+01 4 -4.73721214e+00 4.07224965e+01 3.07813473e+02 | -4.73721214e+00 4.07224965e+01 3.07813473e+02 5 1.29536919e+02 -3.63841501e+02 -1.68076465e+02 | 1.29536919e+02 -3.63841501e+02 -1.68076465e+02 6 -9.66408850e+01 5.26074705e+01 8.14699829e+01 | -9.66408850e+01 5.26074705e+01 8.14699829e+01 7 -6.01345729e+01 -1.43685482e+02 -5.99381172e+01 | -6.01345729e+01 -1.43685482e+02 -5.99381172e+01 8 1.40618261e+01 -3.61414165e+01 -9.85065594e+01 | 1.40618261e+01 -3.61414165e+01 -9.85065594e+01 9 -3.21940393e+01 2.47110340e+01 2.83020911e+01 | -3.21940393e+01 2.47110340e+01 2.83020911e+01 10 7.54386410e+01 -1.00672675e+01 2.34905908e+00 | 7.54386410e+01 -1.00672675e+01 2.34905908e+00 11 3.54014812e+01 -1.21629651e+01 3.33747885e+00 | 3.54014812e+01 -1.21629651e+01 3.33747885e+00 12 5.06999217e+00 -3.11480415e+01 2.71672343e+01 | 5.06999217e+00 -3.11480415e+01 2.71672343e+01 13 9.53264700e+01 -2.24643470e+01 -4.61979178e+01 | 9.53264700e+01 -2.24643470e+01 -4.61979178e+01 14 -2.14739434e+01 -9.06597084e+00 9.99728438e+00 | -2.14739434e+01 -9.06597084e+00 9.99728438e+00 15 4.54834082e+02 -7.28548416e+02 1.95425658e+02 | 4.54834082e+02 -7.28548416e+02 1.95425658e+02 16 -1.92577244e+01 8.45810957e-01 -3.15325352e+01 | -1.92577244e+01 8.45810957e-01 -3.15325352e+01 17 1.08780270e+03 -2.46509125e+02 -5.21770546e+02 | 1.08780270e+03 -2.46509125e+02 -5.21770546e+02 18 -1.82318757e+03 -3.22100113e+02 -2.38469375e+02 | -1.82318757e+03 -3.22100113e+02 -2.38469375e+02 19 1.70977514e+03 3.77294990e+02 8.03509491e+01 | 1.70977514e+03 3.77294990e+02 8.03509491e+01 20 1.37973946e+01 -4.09213426e+02 -1.94186144e+02 | 1.37973946e+01 -4.09213426e+02 -1.94186144e+02 21 -9.08200316e+01 3.69548355e+02 -1.18079435e+02 | -9.08200316e+01 3.69548355e+02 -1.18079435e+02 22 -1.21966669e+03 3.56920300e+02 4.02803146e+02 | -1.21966669e+03 3.56920300e+02 4.02803146e+02 23 -2.69960070e+00 1.01384927e+02 -2.02164562e+01 | -2.69960070e+00 1.01384927e+02 -2.02164562e+01 24 -6.40958318e+01 1.00255221e+01 -3.43095565e+01 | -6.40958318e+01 1.00255221e+01 -3.43095565e+01 25 6.78216023e+01 -5.71498184e+01 -6.80392572e+01 | 6.78216023e+01 -5.71498184e+01 -6.80392572e+01 26 1.10979962e+00 1.86731856e+01 -8.55596133e+00 | 1.10979962e+00 1.86731856e+01 -8.55596133e+00 27 7.76452302e+01 6.03679108e+01 -1.49505336e+02 | 7.76452302e+01 6.03679108e+01 -1.49505336e+02 28 3.15073885e+02 -1.38514838e+02 -8.35182652e+01 | 3.15073885e+02 -1.38514838e+02 -8.35182652e+01 29 1.21239762e+02 -8.61745792e+01 9.81185997e+01 | 1.21239762e+02 -8.61745792e+01 9.81185997e+01 30 -1.63396019e+02 3.31733210e+02 -4.50475912e+02 | -1.63396019e+02 3.31733210e+02 -4.50475912e+02 31 3.02376498e+02 -6.72040689e+01 3.53348014e+02 | 3.02376498e+02 -6.72040689e+01 3.53348014e+02 32 -6.04038465e+01 -8.14911183e+01 2.61541483e+01 | -6.04038465e+01 -8.14911183e+01 2.61541483e+01 33 -2.37085383e+02 -2.01628186e+01 2.41913508e+02 | -2.37085383e+02 -2.01628186e+01 2.41913508e+02 34 6.60756010e+01 3.54476215e+02 -1.37918746e+02 | 6.60756010e+01 3.54476215e+02 -1.37918746e+02 35 8.86059013e+00 2.27071599e+01 5.16572610e+01 | 8.86059013e+00 2.27071599e+01 5.16572610e+01 36 -1.49766466e+00 -3.30414718e+00 8.95597228e+00 | -1.49766466e+00 -3.30414718e+00 8.95597228e+00 37 -8.60965514e+00 3.99813862e+00 2.03169920e+01 | -8.60965514e+00 3.99813862e+00 2.03169920e+01 38 -1.74416736e+01 5.21921074e+00 4.98368644e+00 | -1.74416736e+01 5.21921074e+00 4.98368644e+00 39 2.47495778e-01 -4.85026387e+00 9.90031232e+00 | 2.47495778e-01 -4.85026387e+00 9.90031232e+00 40 3.19439292e+01 -3.26686662e+01 -1.72904556e+01 | 3.19439292e+01 -3.26686662e+01 -1.72904556e+01 41 -2.73195708e+02 -8.51015275e+01 3.51727910e+02 | -2.73195708e+02 -8.51015275e+01 3.51727910e+02 42 2.59419170e+02 2.70379800e+01 -2.91812459e+02 | 2.59419170e+02 2.70379800e+01 -2.91812459e+02 43 4.13405175e+01 6.55362439e+00 -1.44862092e+01 | 4.13405175e+01 6.55362439e+00 -1.44862092e+01 44 8.53864110e+00 -2.94886667e+01 1.56333002e+01 | 8.53864110e+00 -2.94886667e+01 1.56333002e+01 45 -7.41807534e+00 1.21361022e+01 -1.76413598e+00 | -7.41807534e+00 1.21361022e+01 -1.76413598e+00 46 -1.77878615e+00 7.62280840e+00 4.13629121e+01 | -1.77878615e+00 7.62280840e+00 4.13629121e+01 47 -3.04221636e+02 -1.76778680e+01 -5.10786746e+01 | -3.04221636e+02 -1.76778680e+01 -5.10786746e+01 48 -7.31614062e+01 2.85689260e+01 3.54772494e+01 | -7.31614062e+01 2.85689260e+01 3.54772494e+01 49 -1.00390003e+02 -5.56133189e+01 3.63493489e+01 | -1.00390003e+02 -5.56133189e+01 3.63493489e+01 50 -9.88252156e+01 -6.08328666e+01 9.33293084e+01 | -9.88252156e+01 -6.08328666e+01 9.33293084e+01 51 -9.91180175e+01 1.59514239e+02 1.45574903e+02 | -9.91180175e+01 1.59514239e+02 1.45574903e+02 52 4.82289951e+01 1.77698465e+01 1.19421133e+02 | 4.82289951e+01 1.77698465e+01 1.19421133e+02 53 -2.19880557e+00 -9.68993634e+00 2.29800883e+01 | -2.19880557e+00 -9.68993634e+00 2.29800883e+01 54 -3.98075553e+01 2.77607620e+01 6.95721767e+01 | -3.98075553e+01 2.77607620e+01 6.95721767e+01 55 -4.58390286e+00 1.61037292e+01 1.82185745e+01 | -4.58390286e+00 1.61037292e+01 1.82185745e+01 56 -5.89816472e+02 7.57190553e+02 -6.85765811e+01 | -5.89816472e+02 7.57190553e+02 -6.85765811e+01 57 5.63187534e+01 -5.29145203e+02 1.78617913e+02 | 5.63187534e+01 -5.29145203e+02 1.78617913e+02 58 1.87260077e+02 -3.10855266e+01 -1.06763182e+02 | 1.87260077e+02 -3.10855266e+01 -1.06763182e+02 59 5.43314772e+01 4.25120634e+00 1.21774707e+00 | 5.43314772e+01 4.25120634e+00 1.21774707e+00 60 2.89347858e+02 2.49949414e+00 9.95328092e+01 | 2.89347858e+02 2.49949414e+00 9.95328092e+01 61 9.83826629e+01 -1.80438330e+01 7.03077772e+00 | 9.83826629e+01 -1.80438330e+01 7.03077772e+00 62 -4.46523682e+02 2.55224209e+02 1.17541308e+02 | -4.46523682e+02 2.55224209e+02 1.17541308e+02 63 1.94054208e+02 3.29478996e+02 7.97756657e+01 | 1.94054208e+02 3.29478996e+02 7.97756657e+01 ------------------------------------------------------------------------------------------------------------------------- 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.