!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 Supported species : Cu Fe Ni random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cu (Configuration in file "config-Cu.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [44, 4, 16, 37, 1, 57, 43, 47, 48, 53, 56, 18, 14, 41, 12, 36, 2, 38, 11, 54, 25, 51, 34, 35, 30, 20, 33, 50, 49, 62, 24, 40, 59, 26, 22, 23, 15, 3, 17, 58, 31, 13, 45, 6, 0, 42, 63, 7, 8, 28, 27, 21, 61, 9, 19, 60, 10, 5, 39, 32, 55, 52, 29, 46] 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)) = 29.1365723271 V(r_1,...,r_N) = 29.1365723271 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 -1.58520166e+00 -9.20837810e-01 -1.46840346e+00 | -1.58520166e+00 -9.20837810e-01 -1.46840346e+00 1 -8.68180077e+00 -2.35473284e+01 1.64039427e+01 | -8.68180077e+00 -2.35473284e+01 1.64039427e+01 2 -1.08604310e+00 9.21912327e+00 -2.85382476e+01 | -1.08604310e+00 9.21912327e+00 -2.85382476e+01 3 9.04001141e+00 1.50448570e+01 1.14598111e+01 | 9.04001141e+00 1.50448570e+01 1.14598111e+01 4 6.28723268e-01 5.18886834e-01 1.46036610e-01 | 6.28723268e-01 5.18886834e-01 1.46036610e-01 5 -1.66780512e-01 -4.28937160e-01 -8.43433612e-01 | -1.66780512e-01 -4.28937160e-01 -8.43433612e-01 6 -4.38175801e-01 -5.35147364e-01 -1.04833633e+00 | -4.38175801e-01 -5.35147364e-01 -1.04833633e+00 7 -2.48881360e+01 7.67875498e+01 -5.32713264e+01 | -2.48881360e+01 7.67875498e+01 -5.32713264e+01 8 -1.76684145e+00 1.92768421e-01 -1.72207465e+00 | -1.76684145e+00 1.92768421e-01 -1.72207465e+00 9 -3.75037990e+00 2.33336888e+00 -4.32472475e+00 | -3.75037990e+00 2.33336888e+00 -4.32472475e+00 10 -6.43906971e-01 3.06924011e-01 9.55552195e-01 | -6.43906971e-01 3.06924011e-01 9.55552195e-01 11 3.71331744e+00 -6.65519389e+00 -6.21379161e+00 | 3.71331744e+00 -6.65519389e+00 -6.21379161e+00 12 -5.56620267e+01 -2.63804929e+01 -2.02791300e+01 | -5.56620267e+01 -2.63804929e+01 -2.02791300e+01 13 6.47075871e+01 2.31140755e+01 1.96920966e+01 | 6.47075871e+01 2.31140755e+01 1.96920966e+01 14 -1.22061421e+01 -2.92408911e+00 -1.76021407e+01 | -1.22061421e+01 -2.92408911e+00 -1.76021407e+01 15 1.60604444e+01 3.05438521e+00 1.77984902e+01 | 1.60604444e+01 3.05438521e+00 1.77984902e+01 16 -1.22404756e+01 -1.30556467e+01 -1.10350311e+01 | -1.22404756e+01 -1.30556467e+01 -1.10350311e+01 17 1.33126456e+01 1.28428505e+01 1.20523371e+01 | 1.33126456e+01 1.28428505e+01 1.20523371e+01 18 -4.32748219e-02 -4.92367180e-01 9.84582207e-01 | -4.32748219e-02 -4.92367180e-01 9.84582207e-01 19 -4.78066580e+01 2.87100819e+01 -3.22585674e+01 | -4.78066580e+01 2.87100819e+01 -3.22585674e+01 20 -5.04723527e+00 -2.13145680e+00 -7.09469993e+00 | -5.04723527e+00 -2.13145680e+00 -7.09469993e+00 21 7.86490771e+00 8.55138419e+00 2.94119933e+00 | 7.86490771e+00 8.55138419e+00 2.94119933e+00 22 -3.86619099e+00 -2.86940386e+00 -6.53515511e+00 | -3.86619099e+00 -2.86940386e+00 -6.53515511e+00 23 2.03042710e+00 5.05999081e+00 5.11751414e+00 | 2.03042710e+00 5.05999081e+00 5.11751414e+00 24 -9.75631123e-01 -2.57347943e+00 -1.50541346e+00 | -9.75631123e-01 -2.57347943e+00 -1.50541346e+00 25 -1.07924764e+01 1.60316154e+01 -8.58487419e+00 | -1.07924764e+01 1.60316154e+01 -8.58487419e+00 26 5.37810410e-02 -7.89749248e-01 1.62828337e+00 | 5.37810410e-02 -7.89749248e-01 1.62828337e+00 27 -1.43224640e+00 -1.20656062e+00 1.19410663e-01 | -1.43224640e+00 -1.20656062e+00 1.19410663e-01 28 4.26644727e+00 -9.12197502e+00 1.43879828e+01 | 4.26644727e+00 -9.12197502e+00 1.43879828e+01 29 2.71580412e+00 2.27793185e+00 2.70033447e+00 | 2.71580412e+00 2.27793185e+00 2.70033447e+00 30 4.71285503e+01 -2.95962722e+01 3.10777499e+01 | 4.71285503e+01 -2.95962722e+01 3.10777499e+01 31 -1.79963652e+01 5.89268850e+00 -1.01014451e+01 | -1.79963652e+01 5.89268850e+00 -1.01014451e+01 32 -5.12718010e+01 -4.43959517e+01 -3.22905132e+01 | -5.12718010e+01 -4.43959517e+01 -3.22905132e+01 33 5.17475445e+01 4.50180279e+01 3.29798058e+01 | 5.17475445e+01 4.50180279e+01 3.29798058e+01 34 3.46949599e+01 -8.22832160e+01 4.72736072e+01 | 3.46949599e+01 -8.22832160e+01 4.72736072e+01 35 -1.85310760e+00 -4.67777420e+00 6.58361790e+00 | -1.85310760e+00 -4.67777420e+00 6.58361790e+00 36 1.78707438e-01 7.17567418e-01 -9.93249323e-01 | 1.78707438e-01 7.17567418e-01 -9.93249323e-01 37 -1.46116566e+01 -1.31255654e+01 1.28419064e+01 | -1.46116566e+01 -1.31255654e+01 1.28419064e+01 38 -1.93489823e+01 -1.55185420e+01 -1.93710196e+01 | -1.93489823e+01 -1.55185420e+01 -1.93710196e+01 39 5.41227509e+00 2.00409613e+00 2.71604127e+01 | 5.41227509e+00 2.00409613e+00 2.71604127e+01 40 -4.06801077e-01 2.23688819e-01 1.75964383e+00 | -4.06801077e-01 2.23688819e-01 1.75964383e+00 41 -2.42191294e+01 3.29985409e+01 -1.89963548e+01 | -2.42191294e+01 3.29985409e+01 -1.89963548e+01 42 -2.72292263e+00 2.13065471e+00 2.83368508e+00 | -2.72292263e+00 2.13065471e+00 2.83368508e+00 43 3.26146427e+00 -1.54250965e+00 -1.54658040e+00 | 3.26146427e+00 -1.54250965e+00 -1.54658040e+00 44 2.29048610e+01 -3.61498022e+01 1.96067534e+01 | 2.29048610e+01 -3.61498022e+01 1.96067534e+01 45 -1.09576398e+00 2.73641327e-02 -1.23506600e+00 | -1.09576398e+00 2.73641327e-02 -1.23506600e+00 46 1.28119884e+01 1.49080129e+01 -1.08515341e+01 | 1.28119884e+01 1.49080129e+01 -1.08515341e+01 47 8.78887543e-01 1.05305818e-01 -8.38319256e-01 | 8.78887543e-01 1.05305818e-01 -8.38319256e-01 48 -1.00120572e+01 4.45224358e+00 9.06672137e+00 | -1.00120572e+01 4.45224358e+00 9.06672137e+00 49 -3.09712101e+01 -1.38748281e+01 2.66270136e+01 | -3.09712101e+01 -1.38748281e+01 2.66270136e+01 50 3.15847496e+01 5.98700725e+00 -2.99343261e+01 | 3.15847496e+01 5.98700725e+00 -2.99343261e+01 51 3.67076435e+00 3.03959933e+00 3.41043280e+00 | 3.67076435e+00 3.03959933e+00 3.41043280e+00 52 1.40622006e+01 1.39500710e+01 -9.48410077e+00 | 1.40622006e+01 1.39500710e+01 -9.48410077e+00 53 5.59851568e-02 7.54971225e-01 -4.27751224e-01 | 5.59851568e-02 7.54971225e-01 -4.27751224e-01 54 -1.80411053e+00 1.11843745e-01 8.34844842e-01 | -1.80411053e+00 1.11843745e-01 8.34844842e-01 55 1.34114445e+00 1.31376201e-01 -4.00492973e-01 | 1.34114445e+00 1.31376201e-01 -4.00492973e-01 56 1.11013858e+00 1.69719006e+00 -2.85380875e+00 | 1.11013858e+00 1.69719006e+00 -2.85380875e+00 57 2.04143327e+01 -3.68353418e+01 -4.18449021e+01 | 2.04143327e+01 -3.68353418e+01 -4.18449021e+01 58 1.84876391e+01 -5.86084909e+00 1.13693224e+01 | 1.84876391e+01 -5.86084909e+00 1.13693224e+01 59 -9.36397699e-01 -7.36492684e-01 3.37025365e-03 | -9.36397699e-01 -7.36492684e-01 3.37025365e-03 60 -3.02883675e+00 4.04693833e+00 1.75670670e+00 | -3.02883675e+00 4.04693833e+00 1.75670670e+00 61 -4.83083788e-01 5.02789499e-01 5.71722964e-01 | -4.83083788e-01 5.02789499e-01 5.71722964e-01 62 -2.13752527e+01 3.37401282e+01 4.02926009e+01 | -2.13752527e+01 3.37401282e+01 4.02926009e+01 63 1.07681269e+00 1.74391121e+00 1.05732254e+00 | 1.07681269e+00 1.74391121e+00 1.05732254e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Fe (Configuration in file "config-Fe.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [54, 46, 28, 24, 50, 55, 39, 57, 35, 30, 23, 22, 18, 61, 41, 17, 27, 15, 12, 38, 56, 59, 11, 10, 3, 52, 36, 16, 2, 43, 9, 63, 44, 51, 47, 8, 26, 49, 19, 6, 62, 14, 60, 29, 32, 58, 1, 34, 53, 37, 4, 33, 25, 48, 0, 5, 20, 7, 45, 21, 42, 13, 40, 31] 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)) = 146.41548283 V(r_1,...,r_N) = 146.41548283 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 4.39805985e-01 3.31642139e-01 5.99784371e-01 | 4.39805985e-01 3.31642139e-01 5.99784371e-01 1 -1.91976591e+02 9.93811545e+01 -1.70582163e+02 | -1.91976591e+02 9.93811545e+01 -1.70582163e+02 2 -9.44373579e-01 -2.41181245e+00 -1.13434129e+00 | -9.44373579e-01 -2.41181245e+00 -1.13434129e+00 3 1.56489368e+02 -1.63399790e+02 -8.18605149e+01 | 1.56489368e+02 -1.63399790e+02 -8.18605149e+01 4 2.04360390e+02 -1.18089949e+02 1.59807471e+02 | 2.04360390e+02 -1.18089949e+02 1.59807471e+02 5 -4.62631115e+00 1.92992769e+00 1.38212882e+01 | -4.62631115e+00 1.92992769e+00 1.38212882e+01 6 -1.20517114e+01 1.82493232e+01 1.09066362e+01 | -1.20517114e+01 1.82493232e+01 1.09066362e+01 7 1.08019444e+00 -2.24876617e-01 -5.55870393e-01 | 1.08019444e+00 -2.24876617e-01 -5.55870393e-01 8 2.15182432e-01 -2.97968714e-01 1.88771321e-01 | 2.15182432e-01 -2.97968714e-01 1.88771321e-01 9 6.97018054e-01 6.78637691e-01 -1.71087221e+00 | 6.97018054e-01 6.78637691e-01 -1.71087221e+00 10 -1.43043452e+00 -4.14871005e-01 -4.71987415e-01 | -1.43043452e+00 -4.14871005e-01 -4.71987415e-01 11 1.56363683e-01 1.00968858e+00 2.05106498e+00 | 1.56363683e-01 1.00968858e+00 2.05106498e+00 12 7.50131700e-01 -4.16722838e-03 1.64081488e+00 | 7.50131700e-01 -4.16722838e-03 1.64081488e+00 13 -1.58460542e+00 1.15053681e-01 -7.63622183e-02 | -1.58460542e+00 1.15053681e-01 -7.63622183e-02 14 5.95452046e+00 -1.58091174e+00 -1.42306091e+01 | 5.95452046e+00 -1.58091174e+00 -1.42306091e+01 15 -1.91155893e+02 1.75288544e+02 -8.90719551e+01 | -1.91155893e+02 1.75288544e+02 -8.90719551e+01 16 6.75115677e-01 5.11549086e-02 6.35122295e-01 | 6.75115677e-01 5.11549086e-02 6.35122295e-01 17 4.26018792e+01 -3.14105443e+01 -3.72300907e+01 | 4.26018792e+01 -3.14105443e+01 -3.72300907e+01 18 5.20594358e-01 -6.49129039e-01 1.05200736e+00 | 5.20594358e-01 -6.49129039e-01 1.05200736e+00 19 -8.08260952e-01 -5.49066999e-01 2.89561940e-01 | -8.08260952e-01 -5.49066999e-01 2.89561940e-01 20 -1.56913676e+02 1.63079683e+02 8.50972733e+01 | -1.56913676e+02 1.63079683e+02 8.50972733e+01 21 -2.01210755e+01 -1.00771629e+01 -2.60379444e-01 | -2.01210755e+01 -1.00771629e+01 -2.60379444e-01 22 -4.35784537e+01 3.30524977e+01 3.80916578e+01 | -4.35784537e+01 3.30524977e+01 3.80916578e+01 23 1.96218730e-01 7.78785351e-01 -5.00743879e-01 | 1.96218730e-01 7.78785351e-01 -5.00743879e-01 24 -1.82345117e-02 1.16900047e+00 -1.02301983e+00 | -1.82345117e-02 1.16900047e+00 -1.02301983e+00 25 -1.09777631e+01 1.23374187e+01 -7.73982802e+01 | -1.09777631e+01 1.23374187e+01 -7.73982802e+01 26 -1.14812282e+01 -7.66553587e+00 -1.13270759e+01 | -1.14812282e+01 -7.66553587e+00 -1.13270759e+01 27 1.12208603e+01 7.33268820e+00 1.20270299e+01 | 1.12208603e+01 7.33268820e+00 1.20270299e+01 28 1.80969717e+01 1.97866243e-01 6.76775278e+01 | 1.80969717e+01 1.97866243e-01 6.76775278e+01 29 1.75928111e+00 -4.91626844e-01 -1.30691469e+00 | 1.75928111e+00 -4.91626844e-01 -1.30691469e+00 30 1.53866818e+01 1.38729783e+01 -9.46423150e+00 | 1.53866818e+01 1.38729783e+01 -9.46423150e+00 31 -2.24214125e+00 4.57069094e+00 -1.49061516e+00 | -2.24214125e+00 4.57069094e+00 -1.49061516e+00 32 9.73544172e-01 1.06095934e+00 -3.15502677e-01 | 9.73544172e-01 1.06095934e+00 -3.15502677e-01 33 -5.91007696e+01 -1.09585957e+02 5.82609764e+01 | -5.91007696e+01 -1.09585957e+02 5.82609764e+01 34 5.71949518e+01 1.09164146e+02 -5.69566403e+01 | 5.71949518e+01 1.09164146e+02 -5.69566403e+01 35 -2.07824628e-01 -2.29405056e+00 1.97321631e+00 | -2.07824628e-01 -2.29405056e+00 1.97321631e+00 36 -3.50932009e-01 -3.09867995e-01 -5.53809750e-01 | -3.50932009e-01 -3.09867995e-01 -5.53809750e-01 37 -2.64666183e+00 7.37706006e-01 -2.63615364e-02 | -2.64666183e+00 7.37706006e-01 -2.63615364e-02 38 -1.00767986e+00 6.31829549e-01 -2.07336912e+00 | -1.00767986e+00 6.31829549e-01 -2.07336912e+00 39 1.51071117e+00 6.25273936e-02 1.29902041e+00 | 1.51071117e+00 6.25273936e-02 1.29902041e+00 40 -3.28576263e+01 -6.20820796e+01 -8.07591547e+01 | -3.28576263e+01 -6.20820796e+01 -8.07591547e+01 41 3.62196153e+01 5.77163416e+01 6.97542801e+01 | 3.62196153e+01 5.77163416e+01 6.97542801e+01 42 1.86020049e+02 -1.89440571e+02 9.84781520e+01 | 1.86020049e+02 -1.89440571e+02 9.84781520e+01 43 3.08665917e+01 -3.09654120e+01 -1.29651380e+01 | 3.08665917e+01 -3.09654120e+01 -1.29651380e+01 44 1.69504743e+00 -7.29832818e-01 1.78751101e+00 | 1.69504743e+00 -7.29832818e-01 1.78751101e+00 45 -1.00553326e+00 3.76788847e-01 -1.06554352e+00 | -1.00553326e+00 3.76788847e-01 -1.06554352e+00 46 -3.21822170e+00 6.21214180e+00 5.93730447e+00 | -3.21822170e+00 6.21214180e+00 5.93730447e+00 47 -2.19468043e+00 -2.25625889e+00 4.94089552e+00 | -2.19468043e+00 -2.25625889e+00 4.94089552e+00 48 -1.18589737e+01 -5.99837693e+00 -9.94036744e+00 | -1.18589737e+01 -5.99837693e+00 -9.94036744e+00 49 -1.51721369e+01 1.67644600e+01 -2.87179443e+00 | -1.51721369e+01 1.67644600e+01 -2.87179443e+00 50 -2.01932788e+00 -4.21677767e+00 -4.16578180e+00 | -2.01932788e+00 -4.21677767e+00 -4.16578180e+00 51 1.74767915e+00 3.12079460e+00 4.08379836e+00 | 1.74767915e+00 3.12079460e+00 4.08379836e+00 52 2.44598463e+01 -9.72252104e+00 8.14667920e+00 | 2.44598463e+01 -9.72252104e+00 8.14667920e+00 53 3.05506094e+00 1.36115970e+00 4.71491281e+00 | 3.05506094e+00 1.36115970e+00 4.71491281e+00 54 -2.13960034e+01 -1.94033774e+01 -6.69385303e+00 | -2.13960034e+01 -1.94033774e+01 -6.69385303e+00 55 2.21003900e+01 1.86204132e+01 6.05811316e+00 | 2.21003900e+01 1.86204132e+01 6.05811316e+00 56 5.54923360e+00 -4.53200670e+00 7.82587640e+00 | 5.54923360e+00 -4.53200670e+00 7.82587640e+00 57 -6.42446601e-01 -1.01135254e+00 2.13534663e+00 | -6.42446601e-01 -1.01135254e+00 2.13534663e+00 58 8.69981804e-01 -2.86586578e+00 1.74507447e+00 | 8.69981804e-01 -2.86586578e+00 1.74507447e+00 59 -8.64216844e-01 -1.04332815e+00 -8.73129995e-01 | -8.64216844e-01 -1.04332815e+00 -8.73129995e-01 60 -2.78989668e+01 3.51727309e+01 8.72264365e+00 | -2.78989668e+01 3.51727309e+01 8.72264365e+00 61 -4.71211552e-01 -6.73707933e-01 -6.74984367e-01 | -4.71211552e-01 -6.73707933e-01 -6.74984367e-01 62 -1.92797248e+01 -1.84721892e+01 -2.82949617e+01 | -1.92797248e+01 -1.84721892e+01 -2.82949617e+01 63 1.92404102e+01 1.84422122e+01 2.81766078e+01 | 1.92404102e+01 1.84422122e+01 2.81766078e+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 = [37, 20, 21, 34, 48, 45, 31, 44, 43, 60, 49, 56, 23, 57, 54, 41, 27, 24, 52, 26, 1, 2, 51, 12, 17, 28, 19, 16, 25, 35, 42, 6, 53, 58, 3, 29, 46, 0, 62, 40, 39, 15, 30, 8, 7, 5, 36, 55, 4, 10, 61, 22, 18, 32, 14, 47, 11, 13, 33, 63, 9, 50, 38, 59] 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)) = 123.819591575 V(r_1,...,r_N) = 123.819591575 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 -6.18730145e-01 -2.76797990e-01 -1.14613816e+00 | -6.18730145e-01 -2.76797990e-01 -1.14613816e+00 1 -4.45967981e+00 5.08919788e+01 -8.11123332e+01 | -4.45967981e+00 5.08919788e+01 -8.11123332e+01 2 -2.97045146e-01 2.04041149e-01 8.49743459e-01 | -2.97045146e-01 2.04041149e-01 8.49743459e-01 3 -1.31189994e+01 -1.43288568e+01 2.32229780e+01 | -1.31189994e+01 -1.43288568e+01 2.32229780e+01 4 5.28657361e+00 -4.89674507e+01 8.36150849e+01 | 5.28657361e+00 -4.89674507e+01 8.36150849e+01 5 -1.23197578e+01 -1.30740251e+01 4.36719671e+01 | -1.23197578e+01 -1.30740251e+01 4.36719671e+01 6 -1.63308106e+01 -2.06307121e+01 -1.71031867e+01 | -1.63308106e+01 -2.06307121e+01 -1.71031867e+01 7 -1.66679610e+01 -1.90087640e+01 2.20205872e+01 | -1.66679610e+01 -1.90087640e+01 2.20205872e+01 8 -1.80981747e+00 -2.18910133e+00 -2.00081534e+00 | -1.80981747e+00 -2.18910133e+00 -2.00081534e+00 9 -1.62799758e+01 3.83473186e+01 -2.74382374e+01 | -1.62799758e+01 3.83473186e+01 -2.74382374e+01 10 1.82104993e+00 1.30371415e+00 -1.24624543e+00 | 1.82104993e+00 1.30371415e+00 -1.24624543e+00 11 1.36257704e+01 -1.56236207e+01 -1.78345333e+00 | 1.36257704e+01 -1.56236207e+01 -1.78345333e+00 12 2.95860668e+01 -4.40995038e+01 2.42501780e+01 | 2.95860668e+01 -4.40995038e+01 2.42501780e+01 13 1.36930207e+00 2.03842509e+00 4.76595420e-01 | 1.36930207e+00 2.03842509e+00 4.76595420e-01 14 -1.82193229e+01 7.34024650e+00 -5.17896820e+01 | -1.82193229e+01 7.34024650e+00 -5.17896820e+01 15 6.02373700e+00 2.13048827e+01 -6.17246805e+00 | 6.02373700e+00 2.13048827e+01 -6.17246805e+00 16 1.24838876e-01 -1.55870400e+00 -1.48786983e-01 | 1.24838876e-01 -1.55870400e+00 -1.48786983e-01 17 -3.72254309e+01 -1.70266166e+01 5.03593356e+01 | -3.72254309e+01 -1.70266166e+01 5.03593356e+01 18 4.08294104e+01 1.66225724e+01 -4.95771684e+01 | 4.08294104e+01 1.66225724e+01 -4.95771684e+01 19 -1.98476159e+01 1.42280406e+01 -1.04305353e+01 | -1.98476159e+01 1.42280406e+01 -1.04305353e+01 20 3.18401748e+01 4.27238445e+01 -8.27279460e+00 | 3.18401748e+01 4.27238445e+01 -8.27279460e+00 21 -3.32323907e+01 5.47725658e+01 -1.52422570e+01 | -3.32323907e+01 5.47725658e+01 -1.52422570e+01 22 -1.58087433e+00 2.32063693e-01 1.57732133e+00 | -1.58087433e+00 2.32063693e-01 1.57732133e+00 23 4.16841844e-01 3.81991379e-03 -1.95080801e+00 | 4.16841844e-01 3.81991379e-03 -1.95080801e+00 24 4.44850284e+00 8.43805570e+00 -2.65048129e+01 | 4.44850284e+00 8.43805570e+00 -2.65048129e+01 25 8.37863461e+00 6.77017063e+00 5.49042384e+00 | 8.37863461e+00 6.77017063e+00 5.49042384e+00 26 -3.59379258e+00 -2.67605168e+00 -3.25864034e+00 | -3.59379258e+00 -2.67605168e+00 -3.25864034e+00 27 2.62198124e+00 1.64270085e+00 4.20302258e+00 | 2.62198124e+00 1.64270085e+00 4.20302258e+00 28 -1.55425799e+01 1.50359422e+01 2.13514905e+00 | -1.55425799e+01 1.50359422e+01 2.13514905e+00 29 5.64736307e-01 -2.83983294e+00 -1.59611595e+00 | 5.64736307e-01 -2.83983294e+00 -1.59611595e+00 30 1.90530039e+01 -1.62790163e+01 9.35627312e+00 | 1.90530039e+01 -1.62790163e+01 9.35627312e+00 31 -1.95601531e+01 1.73558143e+01 -4.78038000e+00 | -1.95601531e+01 1.73558143e+01 -4.78038000e+00 32 9.95562304e-01 8.43535369e-01 -3.43887949e-01 | 9.95562304e-01 8.43535369e-01 -3.43887949e-01 33 7.40954543e+00 -7.30807172e+00 -4.83094323e+00 | 7.40954543e+00 -7.30807172e+00 -4.83094323e+00 34 7.38841723e-01 -2.17460428e+00 2.83368222e+00 | 7.38841723e-01 -2.17460428e+00 2.83368222e+00 35 1.27502936e+01 -2.39282393e+01 -4.86747680e+01 | 1.27502936e+01 -2.39282393e+01 -4.86747680e+01 36 -2.99947438e+01 -3.02203182e+01 -2.08995100e+01 | -2.99947438e+01 -3.02203182e+01 -2.08995100e+01 37 1.89756076e+01 1.76926580e+01 2.76293661e+01 | 1.89756076e+01 1.76926580e+01 2.76293661e+01 38 -8.41620421e+00 6.17921644e+00 1.90523048e+00 | -8.41620421e+00 6.17921644e+00 1.90523048e+00 39 -5.76273812e+01 -1.45524548e+01 1.56212810e+01 | -5.76273812e+01 -1.45524548e+01 1.56212810e+01 40 -2.36689227e+00 -4.98215905e+00 2.27970724e+00 | -2.36689227e+00 -4.98215905e+00 2.27970724e+00 41 -3.26276564e-01 5.48991410e+00 -3.23881950e+00 | -3.26276564e-01 5.48991410e+00 -3.23881950e+00 42 1.06532865e+01 -4.96078935e+00 1.65235799e+01 | 1.06532865e+01 -4.96078935e+00 1.65235799e+01 43 5.59114480e+00 -3.06680815e+00 -3.83575878e+00 | 5.59114480e+00 -3.06680815e+00 -3.83575878e+00 44 -6.55528148e+00 -9.79478280e+00 -1.84188033e+00 | -6.55528148e+00 -9.79478280e+00 -1.84188033e+00 45 8.99164322e+00 7.11491405e+00 6.36171443e+00 | 8.99164322e+00 7.11491405e+00 6.36171443e+00 46 1.16715199e+01 1.27813733e+01 -8.20669012e+00 | 1.16715199e+01 1.27813733e+01 -8.20669012e+00 47 -1.20478302e+02 -9.64758199e+01 1.00224653e+02 | -1.20478302e+02 -9.64758199e+01 1.00224653e+02 48 7.71224799e-01 1.56503223e-01 1.12611725e+00 | 7.71224799e-01 1.56503223e-01 1.12611725e+00 49 3.10496445e+01 -5.56817589e+01 -3.38617655e+01 | 3.10496445e+01 -5.56817589e+01 -3.38617655e+01 50 2.05264428e+01 2.04509922e+01 -1.37676691e+01 | 2.05264428e+01 2.04509922e+01 -1.37676691e+01 51 -1.03217653e+01 6.99462609e+00 -9.25180597e+00 | -1.03217653e+01 6.99462609e+00 -9.25180597e+00 52 4.64182073e+01 4.00193989e+01 3.26063118e+01 | 4.64182073e+01 4.00193989e+01 3.26063118e+01 53 -8.98368229e+00 -6.55983270e+00 1.08557193e+00 | -8.98368229e+00 -6.55983270e+00 1.08557193e+00 54 -5.15516061e+01 3.10284907e+01 4.66447567e+01 | -5.15516061e+01 3.10284907e+01 4.66447567e+01 55 2.76367153e+00 1.43471268e+00 1.65863976e+00 | 2.76367153e+00 1.43471268e+00 1.65863976e+00 56 3.24955562e+01 -5.41861684e+01 1.64123812e+01 | 3.24955562e+01 -5.41861684e+01 1.64123812e+01 57 -2.02836594e-01 1.42779011e+00 -7.06576218e-01 | -2.02836594e-01 1.42779011e+00 -7.06576218e-01 58 1.46923496e+01 -1.97182801e+01 -5.01689638e-01 | 1.46923496e+01 -1.97182801e+01 -5.01689638e-01 59 2.59294140e+00 3.51459884e+00 8.40744199e+00 | 2.59294140e+00 3.51459884e+00 8.40744199e+00 60 1.14729253e+02 9.96167981e+01 -9.63143266e+01 | 1.14729253e+02 9.96167981e+01 -9.63143266e+01 61 -1.31516274e+00 -5.44099797e-01 -1.41969244e+00 | -1.31516274e+00 -5.44099797e-01 -1.41969244e+00 62 -8.97173352e+01 -6.35254007e+01 -1.75716892e+01 | -8.97173352e+01 -6.35254007e+01 -1.75716892e+01 63 1.08755046e+02 6.22569224e+01 2.42732375e+01 | 1.08755046e+02 6.22569224e+01 2.42732375e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Cu Fe Ni (Configuration in file "config-CuFeNi.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [12, 21, 38, 45, 57, 48, 28, 26, 60, 22, 41, 34, 0, 53, 51, 25, 61, 39, 20, 58, 18, 1, 9, 49, 63, 15, 7, 42, 6, 55, 32, 54, 30, 52, 11, 37, 36, 35, 2, 17, 62, 10, 27, 46, 47, 3, 43, 44, 5, 23, 50, 14, 33, 13, 31, 29, 59, 4, 19, 56, 8, 16, 40, 24] 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)) = 98.742055411 V(r_1,...,r_N) = 98.742055411 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 1.08179876e+00 1.05652684e+00 6.64030267e-01 | 1.08179876e+00 1.05652684e+00 6.64030267e-01 1 -1.78479417e+01 -6.64332838e+01 4.43238503e+01 | -1.78479417e+01 -6.64332838e+01 4.43238503e+01 2 2.02918280e+01 6.43449489e+01 -4.98903749e+01 | 2.02918280e+01 6.43449489e+01 -4.98903749e+01 3 3.00756655e-01 -4.53128971e-01 4.58292423e-01 | 3.00756655e-01 -4.53128971e-01 4.58292423e-01 4 5.23206977e-01 -1.14301997e+00 2.37118892e+00 | 5.23206977e-01 -1.14301997e+00 2.37118892e+00 5 -8.26251387e+01 -5.31579453e+01 8.17866315e+00 | -8.26251387e+01 -5.31579453e+01 8.17866315e+00 6 -4.41724291e+00 2.43536041e+00 3.35029016e+00 | -4.41724291e+00 2.43536041e+00 3.35029016e+00 7 -9.59521835e+00 1.59427192e+01 -2.62878094e+01 | -9.59521835e+00 1.59427192e+01 -2.62878094e+01 8 -2.49980279e+01 -2.99696085e+01 -1.51769144e+01 | -2.49980279e+01 -2.99696085e+01 -1.51769144e+01 9 -4.29433411e+01 -3.75791898e+01 8.29779695e+01 | -4.29433411e+01 -3.75791898e+01 8.29779695e+01 10 6.78790162e+01 6.81427065e+01 -6.65557540e+01 | 6.78790162e+01 6.81427065e+01 -6.65557540e+01 11 -6.91694275e-01 -6.02317861e-01 5.08468868e-01 | -6.91694275e-01 -6.02317861e-01 5.08468868e-01 12 -1.55089774e+01 -1.42683643e+01 -1.58814701e+01 | -1.55089774e+01 -1.42683643e+01 -1.58814701e+01 13 3.71693689e+01 -3.48533961e+01 -2.13102083e+01 | 3.71693689e+01 -3.48533961e+01 -2.13102083e+01 14 8.06225503e+01 4.96415153e+01 -1.21919053e+01 | 8.06225503e+01 4.96415153e+01 -1.21919053e+01 15 -5.54495990e+00 1.15777132e+01 3.84160530e+00 | -5.54495990e+00 1.15777132e+01 3.84160530e+00 16 -3.61021504e+01 -3.81204043e+01 -2.30183614e+01 | -3.61021504e+01 -3.81204043e+01 -2.30183614e+01 17 3.58696996e+01 3.85337657e+01 2.22498393e+01 | 3.58696996e+01 3.85337657e+01 2.22498393e+01 18 -1.72661323e+01 -2.87233434e+01 -1.26657745e+01 | -1.72661323e+01 -2.87233434e+01 -1.26657745e+01 19 1.75267788e+01 2.74606599e+01 1.45749623e+01 | 1.75267788e+01 2.74606599e+01 1.45749623e+01 20 1.78510057e+00 3.18608015e+00 -3.68216421e-01 | 1.78510057e+00 3.18608015e+00 -3.68216421e-01 21 2.25037652e+01 -2.05982100e+01 -2.33944754e+01 | 2.25037652e+01 -2.05982100e+01 -2.33944754e+01 22 -1.19519503e+00 -3.04871985e+00 -5.39110460e-02 | -1.19519503e+00 -3.04871985e+00 -5.39110460e-02 23 2.97202808e+00 1.27975494e+00 7.39623052e-01 | 2.97202808e+00 1.27975494e+00 7.39623052e-01 24 -1.75614151e+01 -3.23105378e+01 -4.75801941e+01 | -1.75614151e+01 -3.23105378e+01 -4.75801941e+01 25 3.50220628e+00 4.15665079e+01 3.71231630e+01 | 3.50220628e+00 4.15665079e+01 3.71231630e+01 26 -6.65479598e-01 -7.61900678e-01 4.39036196e-01 | -6.65479598e-01 -7.61900678e-01 4.39036196e-01 27 -1.05414724e-01 -3.90024599e-01 6.15371455e-01 | -1.05414724e-01 -3.90024599e-01 6.15371455e-01 28 1.36988781e+01 -8.77585394e+00 1.15371772e+01 | 1.36988781e+01 -8.77585394e+00 1.15371772e+01 29 5.60082740e+00 -3.54421927e+00 -1.49153210e+01 | 5.60082740e+00 -3.54421927e+00 -1.49153210e+01 30 -2.95388795e+01 -2.67294666e+01 -4.32607391e+00 | -2.95388795e+01 -2.67294666e+01 -4.32607391e+00 31 2.92347879e+01 2.63708445e+01 3.00558026e+00 | 2.92347879e+01 2.63708445e+01 3.00558026e+00 32 6.36743558e-01 4.92601010e-01 -5.43926105e-01 | 6.36743558e-01 4.92601010e-01 -5.43926105e-01 33 -2.08290182e+00 -2.23247039e+01 7.56690373e+00 | -2.08290182e+00 -2.23247039e+01 7.56690373e+00 34 1.15005689e+01 5.06995023e+00 1.91399952e+01 | 1.15005689e+01 5.06995023e+00 1.91399952e+01 35 -1.21475274e+01 -1.03982940e+01 8.86701423e+00 | -1.21475274e+01 -1.03982940e+01 8.86701423e+00 36 3.54140455e-01 1.94371372e-01 1.82095240e+00 | 3.54140455e-01 1.94371372e-01 1.82095240e+00 37 2.07994838e-02 3.24402191e-01 -1.41043136e+00 | 2.07994838e-02 3.24402191e-01 -1.41043136e+00 38 -6.08192813e+00 -7.38550357e+00 -1.72008712e+01 | -6.08192813e+00 -7.38550357e+00 -1.72008712e+01 39 6.61911086e+00 5.86670659e+00 1.70551009e+01 | 6.61911086e+00 5.86670659e+00 1.70551009e+01 40 -5.99901294e+00 -5.27586635e+00 -1.56285890e+00 | -5.99901294e+00 -5.27586635e+00 -1.56285890e+00 41 5.01509463e+00 7.83747046e+00 3.26462073e-01 | 5.01509463e+00 7.83747046e+00 3.26462073e-01 42 -1.47528750e+01 4.06310735e+01 3.45868562e+01 | -1.47528750e+01 4.06310735e+01 3.45868562e+01 43 8.74966849e+00 -3.15934175e+00 -4.17186900e+00 | 8.74966849e+00 -3.15934175e+00 -4.17186900e+00 44 -1.84503909e+01 -1.44649813e+01 -1.80238202e+01 | -1.84503909e+01 -1.44649813e+01 -1.80238202e+01 45 1.88878842e+01 1.38266232e+01 1.82339802e+01 | 1.88878842e+01 1.38266232e+01 1.82339802e+01 46 1.28816913e+01 -5.55136902e+01 -1.83855734e+01 | 1.28816913e+01 -5.55136902e+01 -1.83855734e+01 47 -1.37300593e+01 5.57345581e+01 1.76586004e+01 | -1.37300593e+01 5.57345581e+01 1.76586004e+01 48 -6.30336109e+01 -6.90419810e+01 -2.51589504e+01 | -6.30336109e+01 -6.90419810e+01 -2.51589504e+01 49 4.65988263e+01 5.80749238e+01 2.76561848e+01 | 4.65988263e+01 5.80749238e+01 2.76561848e+01 50 -9.08716220e+00 3.21477867e+01 1.83821828e+01 | -9.08716220e+00 3.21477867e+01 1.83821828e+01 51 -1.44670139e+01 9.75639597e+00 -5.37529170e+00 | -1.44670139e+01 9.75639597e+00 -5.37529170e+00 52 -3.13704746e+01 -2.09482286e+01 -8.05994435e+00 | -3.13704746e+01 -2.09482286e+01 -8.05994435e+00 53 3.18236092e+01 2.25618032e+01 5.70331123e+00 | 3.18236092e+01 2.25618032e+01 5.70331123e+00 54 -2.06340475e+01 -2.04762089e+01 -2.24632194e+01 | -2.06340475e+01 -2.04762089e+01 -2.24632194e+01 55 2.16464961e+01 2.01106165e+01 2.25608919e+01 | 2.16464961e+01 2.01106165e+01 2.25608919e+01 56 1.32667101e+01 4.53074544e+00 -8.25363404e+00 | 1.32667101e+01 4.53074544e+00 -8.25363404e+00 57 1.49879640e+01 -1.51449679e+01 -9.70730818e+00 | 1.49879640e+01 -1.51449679e+01 -9.70730818e+00 58 -5.21006763e+00 5.01068745e+00 1.43846783e+01 | -5.21006763e+00 5.01068745e+00 1.43846783e+01 59 -1.14927800e+00 -1.07294310e+00 -4.31002539e-01 | -1.14927800e+00 -1.07294310e+00 -4.31002539e-01 60 -8.83130426e+00 5.28220762e+00 6.80849262e+00 | -8.83130426e+00 5.28220762e+00 6.80849262e+00 61 -9.33718015e-01 -5.49787870e-01 -1.18855712e+00 | -9.33718015e-01 -5.49787870e-01 -1.18855712e+00 62 1.37006258e+00 8.98942239e+00 1.91352720e+01 | 1.37006258e+00 8.98942239e+00 1.91352720e+01 63 -3.53386299e-01 -7.62015841e-01 -1.29196857e+00 | -3.53386299e-01 -7.62015841e-01 -1.29196857e+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.