!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 Supported species : Cr Fe Ni random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cr (Configuration in file "config-Cr.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [28, 49, 22, 15, 6, 46, 4, 32, 59, 50, 14, 60, 61, 53, 10, 3, 54, 44, 47, 43, 40, 30, 2, 26, 52, 45, 23, 29, 0, 27, 21, 51, 7, 48, 42, 58, 62, 41, 57, 55, 20, 37, 34, 19, 17, 25, 5, 18, 33, 1, 9, 31, 24, 13, 16, 39, 63, 38, 35, 8, 11, 12, 36, 56] 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)) = 900.660013539 V(r_1,...,r_N) = 900.660013539 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 -3.44879608e+01 -1.76035572e+01 -5.78682484e+00 | -3.44879608e+01 -1.76035572e+01 -5.78682484e+00 1 -2.43060311e+01 -1.17012843e+02 8.32594642e+01 | -2.43060311e+01 -1.17012843e+02 8.32594642e+01 2 -1.19345105e+01 6.04714230e+01 -9.66754578e+01 | -1.19345105e+01 6.04714230e+01 -9.66754578e+01 3 6.95633397e+01 7.73576695e+01 1.80800864e+01 | 6.95633397e+01 7.73576695e+01 1.80800864e+01 4 -1.07162692e+02 -5.83257091e+01 -1.29445613e+01 | -1.07162692e+02 -5.83257091e+01 -1.29445613e+01 5 9.99996922e+01 3.90438025e+01 2.21548216e+01 | 9.99996922e+01 3.90438025e+01 2.21548216e+01 6 6.69635980e-01 -7.60787749e-01 -4.43518536e-01 | 6.69635980e-01 -7.60787749e-01 -4.43518536e-01 7 -6.22607904e+01 1.43842896e+02 -9.68930803e+01 | -6.22607904e+01 1.43842896e+02 -9.68930803e+01 8 -2.60463921e+01 -2.00442670e+01 -6.20768657e+01 | -2.60463921e+01 -2.00442670e+01 -6.20768657e+01 9 -1.25259521e+01 5.13370703e+01 2.97665050e+01 | -1.25259521e+01 5.13370703e+01 2.97665050e+01 10 -5.91698163e+01 -5.94345942e+01 -5.33147709e+01 | -5.91698163e+01 -5.94345942e+01 -5.33147709e+01 11 5.89847647e+01 6.00482417e+01 5.36423771e+01 | 5.89847647e+01 6.00482417e+01 5.36423771e+01 12 -2.90707852e+01 -1.03611497e+02 -1.38972757e+01 | -2.90707852e+01 -1.03611497e+02 -1.38972757e+01 13 9.61567163e+01 5.31990724e+01 4.91297166e+00 | 9.61567163e+01 5.31990724e+01 4.91297166e+00 14 -3.51331007e+01 -5.29244013e+00 -4.92436486e+01 | -3.51331007e+01 -5.29244013e+00 -4.92436486e+01 15 4.23201413e+01 2.49581781e+01 4.34228786e+01 | 4.23201413e+01 2.49581781e+01 4.34228786e+01 16 -4.25516121e+01 -2.87664584e+01 -3.49140942e+01 | -4.25516121e+01 -2.87664584e+01 -3.49140942e+01 17 -9.74343084e+00 -1.00155014e+01 7.71986570e+01 | -9.74343084e+00 -1.00155014e+01 7.71986570e+01 18 5.10001076e+01 3.35900182e+01 -4.38655548e+01 | 5.10001076e+01 3.35900182e+01 -4.38655548e+01 19 -1.47330145e+02 9.45276527e+01 -9.78484634e+01 | -1.47330145e+02 9.45276527e+01 -9.78484634e+01 20 -7.64975988e+01 -6.16537281e+01 -9.27011127e+01 | -7.64975988e+01 -6.16537281e+01 -9.27011127e+01 21 1.12237116e+02 8.17547656e+01 5.99129604e+01 | 1.12237116e+02 8.17547656e+01 5.99129604e+01 22 -3.97270217e+01 -5.58691400e+01 -9.93375641e+01 | -3.97270217e+01 -5.58691400e+01 -9.93375641e+01 23 4.09038111e+01 5.51138403e+01 9.97495030e+01 | 4.09038111e+01 5.51138403e+01 9.97495030e+01 24 -4.80230320e+00 -4.04443004e+00 -4.86000176e+00 | -4.80230320e+00 -4.04443004e+00 -4.86000176e+00 25 -8.70853452e+01 8.08556803e+01 -5.44303933e+01 | -8.70853452e+01 8.08556803e+01 -5.44303933e+01 26 5.01110211e+00 1.47610967e+01 -1.73518677e+01 | 5.01110211e+00 1.47610967e+01 -1.73518677e+01 27 -4.92046000e-01 -6.85692642e-01 3.62832029e-01 | -4.92046000e-01 -6.85692642e-01 3.62832029e-01 28 5.67663949e+01 -1.12022160e+02 5.50144201e+01 | 5.67663949e+01 -1.12022160e+02 5.50144201e+01 29 2.83037258e+01 2.06138469e+01 2.43080377e+01 | 2.83037258e+01 2.06138469e+01 2.43080377e+01 30 1.49363496e+02 -9.17648195e+01 1.00364513e+02 | 1.49363496e+02 -9.17648195e+01 1.00364513e+02 31 -1.21957762e+02 4.53603234e+01 -7.19561654e+01 | -1.21957762e+02 4.53603234e+01 -7.19561654e+01 32 4.72922734e-01 5.37405369e-01 -4.28188597e-01 | 4.72922734e-01 5.37405369e-01 -4.28188597e-01 33 -4.39246901e+01 9.41442037e+01 -9.72019278e+01 | -4.39246901e+01 9.41442037e+01 -9.72019278e+01 34 7.43645431e+01 -1.79249524e+02 1.03009328e+02 | 7.43645431e+01 -1.79249524e+02 1.03009328e+02 35 -5.68653795e+01 -7.46364247e+01 5.93113081e+01 | -5.68653795e+01 -7.46364247e+01 5.93113081e+01 36 4.47273042e+01 -9.31760554e+01 9.67503740e+01 | 4.47273042e+01 -9.31760554e+01 9.67503740e+01 37 -6.70801008e+01 -8.27419166e+01 5.32055258e+01 | -6.70801008e+01 -8.27419166e+01 5.32055258e+01 38 -6.82806227e+01 -5.31887838e+01 -5.88081872e+01 | -6.82806227e+01 -5.31887838e+01 -5.88081872e+01 39 -3.34810268e+01 -3.92067611e+01 1.18010151e+02 | -3.34810268e+01 -3.92067611e+01 1.18010151e+02 40 -1.30055004e+00 6.26966538e-01 5.91603188e-01 | -1.30055004e+00 6.26966538e-01 5.91603188e-01 41 -9.55869521e+01 1.24198873e+02 -7.40905534e+01 | -9.55869521e+01 1.24198873e+02 -7.40905534e+01 42 -9.17457176e+01 -9.19969599e+01 -4.19848757e+01 | -9.17457176e+01 -9.19969599e+01 -4.19848757e+01 43 7.73168516e+01 1.28050570e+02 7.11110562e+01 | 7.73168516e+01 1.28050570e+02 7.11110562e+01 44 9.05278164e+01 -1.46846774e+02 7.67527597e+01 | 9.05278164e+01 -1.46846774e+02 7.67527597e+01 45 -5.17264739e-01 2.90392635e-01 -4.71250143e-01 | -5.17264739e-01 2.90392635e-01 -4.71250143e-01 46 5.53504972e+01 9.04766491e+01 -4.37735512e+01 | 5.53504972e+01 9.04766491e+01 -4.37735512e+01 47 6.17868189e-01 1.20859558e+00 -5.78414351e-01 | 6.17868189e-01 1.20859558e+00 -5.78414351e-01 48 -5.28278595e+01 3.24698136e+00 1.77173988e+01 | -5.28278595e+01 3.24698136e+00 1.77173988e+01 49 7.95870635e+00 1.14777663e+01 7.25132487e+00 | 7.95870635e+00 1.14777663e+01 7.25132487e+00 50 -6.54419429e+01 -8.72488367e+01 -8.79825963e+01 | -6.54419429e+01 -8.72488367e+01 -8.79825963e+01 51 6.59976862e+01 8.61071769e+01 8.73453994e+01 | 6.59976862e+01 8.61071769e+01 8.73453994e+01 52 3.83778490e+01 3.97735173e+01 -8.78941169e+01 | 3.83778490e+01 3.97735173e+01 -8.78941169e+01 53 6.38834491e+01 5.28480721e+01 2.62705983e+01 | 6.38834491e+01 5.28480721e+01 2.62705983e+01 54 2.72495555e-01 -1.74884428e-01 -1.75469770e-02 | 2.72495555e-01 -1.74884428e-01 -1.75469770e-02 55 6.37303919e-01 -6.34265667e-01 -6.50498741e-01 | 6.37303919e-01 -6.34265667e-01 -6.50498741e-01 56 4.48890133e+01 6.10970294e+01 -6.38983493e+01 | 4.48890133e+01 6.10970294e+01 -6.38983493e+01 57 -4.75888552e+01 -6.00591588e+01 -2.42784386e+02 | -4.75888552e+01 -6.00591588e+01 -2.42784386e+02 58 1.21819382e+02 -4.64985224e+01 7.34406672e+01 | 1.21819382e+02 -4.64985224e+01 7.34406672e+01 59 -1.12783172e+00 -1.11414452e+00 1.66794338e-02 | -1.12783172e+00 -1.11414452e+00 1.66794338e-02 60 1.54478220e+02 -7.16093277e+01 1.05966181e+02 | 1.54478220e+02 -7.16093277e+01 1.05966181e+02 61 2.27726493e-02 4.13319685e-01 2.76310237e-01 | 2.27726493e-02 4.13319685e-01 2.76310237e-01 62 -9.53648192e+01 1.44734035e+02 1.40595341e+02 | -9.53648192e+01 1.44734035e+02 1.40595341e+02 63 4.24183870e-01 -7.77166161e-01 -6.66370113e-01 | 4.24183870e-01 -7.77166161e-01 -6.66370113e-01 ------------------------------------------------------------------------------------------------------------------------- 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 = [41, 25, 13, 34, 10, 46, 62, 33, 31, 30, 4, 29, 36, 2, 21, 28, 51, 43, 20, 26, 18, 14, 58, 42, 57, 1, 19, 52, 15, 11, 9, 8, 53, 7, 3, 45, 12, 54, 48, 55, 63, 0, 23, 17, 47, 35, 5, 44, 38, 61, 60, 16, 27, 32, 37, 39, 59, 24, 22, 56, 50, 49, 6, 40] 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)) = 302.714846467 V(r_1,...,r_N) = 302.714846467 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 -6.27322658e+00 -6.20800213e-01 -6.47276893e+00 | -6.27322658e+00 -6.20800213e-01 -6.47276893e+00 1 9.14169207e+00 -2.46862026e-01 -1.06861395e+01 | 9.14169207e+00 -2.46862026e-01 -1.06861395e+01 2 -1.82858852e+01 -1.00594753e+01 -2.16478986e+01 | -1.82858852e+01 -1.00594753e+01 -2.16478986e+01 3 1.71354308e+01 1.03168652e+01 2.25979594e+01 | 1.71354308e+01 1.03168652e+01 2.25979594e+01 4 -3.29215042e+01 -4.30859858e+01 -2.56891934e+01 | -3.29215042e+01 -4.30859858e+01 -2.56891934e+01 5 3.93053577e+01 3.74724328e+01 3.76875990e+01 | 3.93053577e+01 3.74724328e+01 3.76875990e+01 6 -1.03481794e+01 -5.12064004e+00 -5.19260234e+00 | -1.03481794e+01 -5.12064004e+00 -5.19260234e+00 7 3.98601953e+00 -1.55299304e+00 4.64300373e+00 | 3.98601953e+00 -1.55299304e+00 4.64300373e+00 8 -2.75098814e+01 -1.49831545e+01 -3.95054682e+01 | -2.75098814e+01 -1.49831545e+01 -3.95054682e+01 9 -5.04613287e+00 1.46074757e+02 -9.22529826e+01 | -5.04613287e+00 1.46074757e+02 -9.22529826e+01 10 2.21218099e-01 2.89078693e-01 1.09329619e+00 | 2.21218099e-01 2.89078693e-01 1.09329619e+00 11 -1.19342800e+00 -3.49401367e-01 8.67847877e-02 | -1.19342800e+00 -3.49401367e-01 8.67847877e-02 12 2.27334700e+01 -1.37572537e+02 1.26644628e+02 | 2.27334700e+01 -1.37572537e+02 1.26644628e+02 13 9.80301723e+00 7.08233037e-01 1.33002189e+00 | 9.80301723e+00 7.08233037e-01 1.33002189e+00 14 -7.32065813e+00 -5.74634203e+00 -9.29149554e+00 | -7.32065813e+00 -5.74634203e+00 -9.29149554e+00 15 -1.67457752e+01 2.97423156e+01 -1.19469535e+01 | -1.67457752e+01 2.97423156e+01 -1.19469535e+01 16 1.20289436e+00 4.86518786e-01 6.25572032e-01 | 1.20289436e+00 4.86518786e-01 6.25572032e-01 17 -5.59695906e+00 -1.54261322e+01 9.77704924e+00 | -5.59695906e+00 -1.54261322e+01 9.77704924e+00 18 -4.31911462e-01 1.45354589e+01 -1.35754421e+01 | -4.31911462e-01 1.45354589e+01 -1.35754421e+01 19 -1.49679121e+01 5.99560539e+00 -1.84418764e+01 | -1.49679121e+01 5.99560539e+00 -1.84418764e+01 20 -1.38854521e+01 -3.50474613e+01 -1.62709268e+01 | -1.38854521e+01 -3.50474613e+01 -1.62709268e+01 21 9.76464177e+00 3.45273909e+01 1.69801205e+01 | 9.76464177e+00 3.45273909e+01 1.69801205e+01 22 1.54926467e+00 -8.22409086e-02 6.22919077e-03 | 1.54926467e+00 -8.22409086e-02 6.22919077e-03 23 -1.36687486e+01 1.11427120e+01 -2.41515531e+01 | -1.36687486e+01 1.11427120e+01 -2.41515531e+01 24 -5.72434805e-01 3.76719818e-01 1.60692888e+00 | -5.72434805e-01 3.76719818e-01 1.60692888e+00 25 -1.97433931e+02 1.11554785e+02 -1.52302417e+02 | -1.97433931e+02 1.11554785e+02 -1.52302417e+02 26 -3.39232848e+01 -9.52650018e+01 -4.74984826e+01 | -3.39232848e+01 -9.52650018e+01 -4.74984826e+01 27 3.38053716e+01 9.49634135e+01 4.80725990e+01 | 3.38053716e+01 9.49634135e+01 4.80725990e+01 28 1.95736687e+02 -1.13040024e+02 1.53838082e+02 | 1.95736687e+02 -1.13040024e+02 1.53838082e+02 29 2.54382647e+00 -2.17888597e+00 -2.62680197e+00 | 2.54382647e+00 -2.17888597e+00 -2.62680197e+00 30 1.00165894e+01 -2.21099835e+01 -7.97939857e-01 | 1.00165894e+01 -2.21099835e+01 -7.97939857e-01 31 1.17246714e+01 1.61688375e+01 2.28815658e+01 | 1.17246714e+01 1.61688375e+01 2.28815658e+01 32 -2.16381529e+00 -2.34161176e+00 -3.60717849e+00 | -2.16381529e+00 -2.34161176e+00 -3.60717849e+00 33 -4.89691274e+01 -1.74611708e+01 5.80664587e+01 | -4.89691274e+01 -1.74611708e+01 5.80664587e+01 34 5.40472098e+01 2.15195592e+01 -5.49729084e+01 | 5.40472098e+01 2.15195592e+01 -5.49729084e+01 35 5.88963759e+01 -4.09309365e+01 -2.48013085e+01 | 5.88963759e+01 -4.09309365e+01 -2.48013085e+01 36 -1.90858071e-01 5.71741009e-01 -1.37278384e+00 | -1.90858071e-01 5.71741009e-01 -1.37278384e+00 37 -1.22536793e+01 -3.10775622e+00 7.95418744e+00 | -1.22536793e+01 -3.10775622e+00 7.95418744e+00 38 -1.23536558e+01 -7.51633398e+00 -1.39106898e+00 | -1.23536558e+01 -7.51633398e+00 -1.39106898e+00 39 7.68946593e+00 5.18080572e+00 3.74063076e+00 | 7.68946593e+00 5.18080572e+00 3.74063076e+00 40 1.00249692e+00 9.92935105e-01 8.11232540e-02 | 1.00249692e+00 9.92935105e-01 8.11232540e-02 41 4.26443752e+01 -1.79335032e+01 -5.21179222e+01 | 4.26443752e+01 -1.79335032e+01 -5.21179222e+01 42 2.80954361e+01 -1.82753262e+01 2.57609429e+01 | 2.80954361e+01 -1.82753262e+01 2.57609429e+01 43 4.86407213e+01 8.37558107e+00 -4.65204680e+01 | 4.86407213e+01 8.37558107e+00 -4.65204680e+01 44 9.88378480e+00 -2.09680804e+01 6.49463028e+00 | 9.88378480e+00 -2.09680804e+01 6.49463028e+00 45 -1.54994082e+00 6.75821112e-01 -1.40740767e+00 | -1.54994082e+00 6.75821112e-01 -1.40740767e+00 46 -3.96434498e+01 4.49112818e+01 3.65756453e+01 | -3.96434498e+01 4.49112818e+01 3.65756453e+01 47 -1.96384717e+01 -2.59128199e+00 1.29569124e+01 | -1.96384717e+01 -2.59128199e+00 1.29569124e+01 48 -1.32823136e+00 1.18300953e+01 6.81206136e+00 | -1.32823136e+00 1.18300953e+01 6.81206136e+00 49 4.31606267e+00 -1.84776406e+01 -1.80245055e+01 | 4.31606267e+00 -1.84776406e+01 -1.80245055e+01 50 -9.66261151e+01 -3.34600974e+01 -4.06182819e+01 | -9.66261151e+01 -3.34600974e+01 -4.06182819e+01 51 1.10954460e+02 2.63840499e+01 6.06943934e+01 | 1.10954460e+02 2.63840499e+01 6.06943934e+01 52 -4.99168273e+01 4.03943977e+01 2.51793688e+01 | -4.99168273e+01 4.03943977e+01 2.51793688e+01 53 9.16068892e-01 -3.56033494e-01 -1.93363451e+00 | 9.16068892e-01 -3.56033494e-01 -1.93363451e+00 54 -1.84958174e+01 5.07279944e+00 4.27547703e+00 | -1.84958174e+01 5.07279944e+00 4.27547703e+00 55 7.61571375e+00 1.18409260e+01 1.18899657e+01 | 7.61571375e+00 1.18409260e+01 1.18899657e+01 56 -1.27145513e+00 2.92074017e+00 1.88813758e+00 | -1.27145513e+00 2.92074017e+00 1.88813758e+00 57 -1.75474758e+01 -1.61850708e+02 2.35619091e+01 | -1.75474758e+01 -1.61850708e+02 2.35619091e+01 58 6.32061680e+01 1.09330778e+02 -7.07220440e+01 | 6.32061680e+01 1.09330778e+02 -7.07220440e+01 59 7.58652738e+00 5.50621074e+00 1.32774724e+00 | 7.58652738e+00 5.50621074e+00 1.32774724e+00 60 -3.04940417e+01 -6.20776061e+00 3.18194515e+01 | -3.04940417e+01 -6.20776061e+00 3.18194515e+01 61 -1.63201148e+00 -4.83021489e-01 -1.73798470e+00 | -1.63201148e+00 -4.83021489e-01 -1.73798470e+00 62 -5.57527245e+01 4.15129785e+01 4.36824824e+01 | -5.57527245e+01 4.15129785e+01 4.36824824e+01 63 1.78798390e+00 3.07336004e+00 6.94547484e+00 | 1.78798390e+00 3.07336004e+00 6.94547484e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [43, 59, 40, 23, 6, 32, 4, 39, 21, 41, 22, 36, 37, 51, 25, 29, 53, 31, 26, 50, 42, 8, 10, 3, 52, 14, 18, 63, 62, 15, 57, 17, 5, 61, 56, 46, 11, 12, 60, 7, 2, 9, 20, 0, 45, 44, 35, 48, 47, 55, 19, 13, 24, 16, 58, 49, 34, 30, 54, 1, 38, 33, 28, 27] 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)) = 95.0099203606 V(r_1,...,r_N) = 95.0099203606 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 -7.37604778e+00 -2.16002936e+01 -1.37869845e+01 | -7.37604778e+00 -2.16002936e+01 -1.37869845e+01 1 2.05692719e+01 6.76000938e+00 -6.48314232e-01 | 2.05692719e+01 6.76000938e+00 -6.48314232e-01 2 3.15346170e+00 2.73971703e+00 -2.15089912e+00 | 3.15346170e+00 2.73971703e+00 -2.15089912e+00 3 -3.66539970e+00 -5.08900898e+00 3.16441111e+00 | -3.66539970e+00 -5.08900898e+00 3.16441111e+00 4 7.10932599e-02 1.36654055e+00 -1.10463282e-01 | 7.10932599e-02 1.36654055e+00 -1.10463282e-01 5 3.31520692e+01 -7.18278820e+01 1.06843310e+01 | 3.31520692e+01 -7.18278820e+01 1.06843310e+01 6 -1.49063504e+01 1.25549863e+01 1.80849209e+01 | -1.49063504e+01 1.25549863e+01 1.80849209e+01 7 -4.08323361e+01 -2.32142114e+01 -1.92052805e+00 | -4.08323361e+01 -2.32142114e+01 -1.92052805e+00 8 1.04077416e-01 1.00075296e+00 8.74942172e-01 | 1.04077416e-01 1.00075296e+00 8.74942172e-01 9 6.52746700e+00 -1.94363423e+00 -4.14807985e+00 | 6.52746700e+00 -1.94363423e+00 -4.14807985e+00 10 -5.08697375e-01 -1.09870433e-01 7.17242662e-01 | -5.08697375e-01 -1.09870433e-01 7.17242662e-01 11 -7.92221157e-01 -1.83527013e-01 6.01044681e-01 | -7.92221157e-01 -1.83527013e-01 6.01044681e-01 12 -1.16006329e+01 -1.45050385e+01 -1.23998892e+01 | -1.16006329e+01 -1.45050385e+01 -1.23998892e+01 13 1.07110290e+01 1.51623187e+01 1.27275058e+01 | 1.07110290e+01 1.51623187e+01 1.27275058e+01 14 -5.17737216e+00 1.00935639e+00 -3.71553610e+00 | -5.17737216e+00 1.00935639e+00 -3.71553610e+00 15 -1.67904529e+00 -5.02774996e+01 -4.84103536e+01 | -1.67904529e+00 -5.02774996e+01 -4.84103536e+01 16 -1.18841106e+01 -8.67144720e+00 -6.66529045e+00 | -1.18841106e+01 -8.67144720e+00 -6.66529045e+00 17 1.13719583e+01 9.04992831e+00 5.58117056e+00 | 1.13719583e+01 9.04992831e+00 5.58117056e+00 18 7.94456565e-01 -1.24242285e-01 7.16117835e-01 | 7.94456565e-01 -1.24242285e-01 7.16117835e-01 19 -3.57639680e+00 5.80416417e+00 -5.69771110e+00 | -3.57639680e+00 5.80416417e+00 -5.69771110e+00 20 1.09619689e+01 2.37100500e+01 -1.98066916e+01 | 1.09619689e+01 2.37100500e+01 -1.98066916e+01 21 7.44779975e+00 2.79541970e+00 1.06267501e+01 | 7.44779975e+00 2.79541970e+00 1.06267501e+01 22 -5.89114739e+00 -5.78426782e+00 -5.10685511e+00 | -5.89114739e+00 -5.78426782e+00 -5.10685511e+00 23 -1.08336405e+01 4.99035380e+01 -3.62343443e+01 | -1.08336405e+01 4.99035380e+01 -3.62343443e+01 24 2.49335098e-01 -2.49971070e+00 -8.70463770e+00 | 2.49335098e-01 -2.49971070e+00 -8.70463770e+00 25 6.03535012e+00 7.09770337e+00 2.90865023e+00 | 6.03535012e+00 7.09770337e+00 2.90865023e+00 26 -3.06730866e-01 -1.24187083e-01 5.17694664e-01 | -3.06730866e-01 -1.24187083e-01 5.17694664e-01 27 -9.87546600e-01 -6.99288946e-01 3.95846720e-01 | -9.87546600e-01 -6.99288946e-01 3.95846720e-01 28 9.65182870e+00 1.74328592e+01 -1.23132398e+01 | 9.65182870e+00 1.74328592e+01 -1.23132398e+01 29 6.59134901e+01 -5.95353015e+01 -4.48086605e+01 | 6.59134901e+01 -5.95353015e+01 -4.48086605e+01 30 -2.67584888e+01 -2.87585666e+01 -7.82613014e+00 | -2.67584888e+01 -2.87585666e+01 -7.82613014e+00 31 3.18669992e+01 2.75096529e+01 1.29726090e+01 | 3.18669992e+01 2.75096529e+01 1.29726090e+01 32 -1.19293185e+01 -6.66372798e+00 -2.36790390e+00 | -1.19293185e+01 -6.66372798e+00 -2.36790390e+00 33 2.88179909e+00 2.47034408e+01 -3.25279014e+01 | 2.88179909e+00 2.47034408e+01 -3.25279014e+01 34 -4.77094094e+01 3.03106070e+01 -3.54685554e+01 | -4.77094094e+01 3.03106070e+01 -3.54685554e+01 35 3.34583857e+01 3.18063594e+01 4.66393373e+01 | 3.34583857e+01 3.18063594e+01 4.66393373e+01 36 8.65383192e+00 -2.59630303e+01 1.78523225e+01 | 8.65383192e+00 -2.59630303e+01 1.78523225e+01 37 7.44173811e+00 1.32526312e+00 9.44295427e+00 | 7.44173811e+00 1.32526312e+00 9.44295427e+00 38 -7.07246817e+00 8.27749734e+00 6.79315890e+00 | -7.07246817e+00 8.27749734e+00 6.79315890e+00 39 -6.70823796e+00 -4.26721781e+00 6.83457290e+00 | -6.70823796e+00 -4.26721781e+00 6.83457290e+00 40 -8.03536278e-01 -1.26112117e+00 -1.06723322e+00 | -8.03536278e-01 -1.26112117e+00 -1.06723322e+00 41 -7.51084236e+01 2.62187352e+01 -4.62954564e+00 | -7.51084236e+01 2.62187352e+01 -4.62954564e+00 42 1.40560325e+01 2.10396810e+01 -2.02871840e+01 | 1.40560325e+01 2.10396810e+01 -2.02871840e+01 43 -9.80258278e-01 1.79972865e-01 1.25326646e-01 | -9.80258278e-01 1.79972865e-01 1.25326646e-01 44 4.91279671e+01 -5.87009281e+01 8.55914978e+00 | 4.91279671e+01 -5.87009281e+01 8.55914978e+00 45 1.49996187e+01 1.03903312e+01 1.70934045e+01 | 1.49996187e+01 1.03903312e+01 1.70934045e+01 46 -2.13782873e+01 -2.47014148e+01 -8.99199771e-01 | -2.13782873e+01 -2.47014148e+01 -8.99199771e-01 47 2.05058279e+01 2.45673586e+01 7.14815724e-01 | 2.05058279e+01 2.45673586e+01 7.14815724e-01 48 5.39195882e-02 -1.85882158e-01 5.42439482e-01 | 5.39195882e-02 -1.85882158e-01 5.42439482e-01 49 -3.61754859e-01 2.47350720e+00 -5.86786063e+00 | -3.61754859e-01 2.47350720e+00 -5.86786063e+00 50 1.82294647e+01 -4.52934880e+01 4.17619677e+01 | 1.82294647e+01 -4.52934880e+01 4.17619677e+01 51 -9.52988412e+01 1.25940840e+02 -9.17200677e+01 | -9.52988412e+01 1.25940840e+02 -9.17200677e+01 52 9.66230498e+00 9.90120266e-01 -4.21525655e+00 | 9.66230498e+00 9.90120266e-01 -4.21525655e+00 53 -1.96374878e-01 1.89435902e-01 -5.11117876e-01 | -1.96374878e-01 1.89435902e-01 -5.11117876e-01 54 -8.33609111e-01 1.39735539e+00 2.67333538e+00 | -8.33609111e-01 1.39735539e+00 2.67333538e+00 55 4.68172890e-01 -1.11177329e+00 -4.57677753e-01 | 4.68172890e-01 -1.11177329e+00 -4.57677753e-01 56 -9.48473566e+00 3.66734573e+01 6.01595799e+01 | -9.48473566e+00 3.66734573e+01 6.01595799e+01 57 -1.41115872e+00 3.10365866e-01 9.68893649e-01 | -1.41115872e+00 3.10365866e-01 9.68893649e-01 58 -7.27036946e+01 5.07712851e+01 3.37207674e+01 | -7.27036946e+01 5.07712851e+01 3.37207674e+01 59 6.10465259e+00 8.39328907e+00 1.07479956e+01 | 6.10465259e+00 8.39328907e+00 1.07479956e+01 60 -7.28223776e+01 -6.92938698e+01 -4.35516184e+01 | -7.28223776e+01 -6.92938698e+01 -4.35516184e+01 61 7.24049091e+01 6.99680383e+01 4.22481423e+01 | 7.24049091e+01 6.99680383e+01 4.22481423e+01 62 9.21747394e+01 -1.28137356e+02 8.83838269e+01 | 9.21747394e+01 -1.28137356e+02 8.83838269e+01 63 2.77362989e+00 7.03848346e-01 2.19050279e+00 | 2.77362989e+00 7.03848346e-01 2.19050279e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Cr Fe Ni (Configuration in file "config-CrFeNi.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [7, 53, 43, 61, 26, 12, 51, 0, 49, 20, 42, 44, 5, 27, 62, 36, 63, 45, 48, 21, 9, 19, 37, 35, 40, 32, 4, 13, 50, 58, 54, 57, 25, 33, 56, 23, 15, 22, 41, 47, 24, 38, 10, 2, 11, 17, 52, 39, 18, 8, 28, 6, 46, 1, 30, 55, 34, 31, 29, 60, 59, 3, 14, 16] 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)) = 157.082463674 V(r_1,...,r_N) = 157.082463674 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 -1.02946294e+02 -6.73929276e+01 -3.59406205e+01 | -1.02946294e+02 -6.73929276e+01 -3.59406205e+01 1 1.03314473e+02 6.25254822e+01 3.00289269e+01 | 1.03314473e+02 6.25254822e+01 3.00289269e+01 2 1.54630071e+00 3.44099662e+00 -1.46351691e+00 | 1.54630071e+00 3.44099662e+00 -1.46351691e+00 3 -2.09121075e+01 1.10723413e+01 -1.70196415e+01 | -2.09121075e+01 1.10723413e+01 -1.70196415e+01 4 3.49025187e+00 -3.03892874e+00 5.08150025e+00 | 3.49025187e+00 -3.03892874e+00 5.08150025e+00 5 8.09225576e+01 -3.26432804e+01 -5.53848394e+01 | 8.09225576e+01 -3.26432804e+01 -5.53848394e+01 6 -3.94247036e+00 6.25187041e+00 2.65375985e+00 | -3.94247036e+00 6.25187041e+00 2.65375985e+00 7 -7.55775006e+00 -1.59629323e+01 2.03618288e+01 | -7.55775006e+00 -1.59629323e+01 2.03618288e+01 8 -5.96184931e+00 -4.13925751e+00 -1.53134137e+00 | -5.96184931e+00 -4.13925751e+00 -1.53134137e+00 9 -2.11128071e+01 1.08388879e+00 6.64029661e+00 | -2.11128071e+01 1.08388879e+00 6.64029661e+00 10 2.03981712e+01 1.55772712e+01 -1.14919300e+01 | 2.03981712e+01 1.55772712e+01 -1.14919300e+01 11 -3.33458545e-01 1.04118322e-01 1.55871084e-01 | -3.33458545e-01 1.04118322e-01 1.55871084e-01 12 5.04565354e+00 -1.01079794e+01 8.76504284e+00 | 5.04565354e+00 -1.01079794e+01 8.76504284e+00 13 1.84916355e+01 -2.16862089e+01 -8.90454515e+00 | 1.84916355e+01 -2.16862089e+01 -8.90454515e+00 14 -1.36256728e+01 -3.41964056e+01 -2.12257075e+01 | -1.36256728e+01 -3.41964056e+01 -2.12257075e+01 15 3.39639411e+01 2.42946903e+01 3.60853320e+01 | 3.39639411e+01 2.42946903e+01 3.60853320e+01 16 -1.01295830e+01 -1.03239353e+01 -1.06587660e+01 | -1.01295830e+01 -1.03239353e+01 -1.06587660e+01 17 1.06042578e+01 1.13035374e+01 1.00291711e+01 | 1.06042578e+01 1.13035374e+01 1.00291711e+01 18 -8.10125072e+01 -1.09969230e+02 -6.31773169e+01 | -8.10125072e+01 -1.09969230e+02 -6.31773169e+01 19 8.12178218e+01 1.08579401e+02 6.42531948e+01 | 8.12178218e+01 1.08579401e+02 6.42531948e+01 20 3.52121751e+00 2.01856445e+01 -2.18709379e+01 | 3.52121751e+00 2.01856445e+01 -2.18709379e+01 21 -2.90377289e+01 -3.26852270e+01 1.85037155e+01 | -2.90377289e+01 -3.26852270e+01 1.85037155e+01 22 9.36796996e-01 -7.84460001e-01 5.21514993e-03 | 9.36796996e-01 -7.84460001e-01 5.21514993e-03 23 -1.00191351e+00 -1.44441175e-01 1.91735687e-01 | -1.00191351e+00 -1.44441175e-01 1.91735687e-01 24 -1.48944330e+01 -8.92694901e+00 -1.05650233e+00 | -1.48944330e+01 -8.92694901e+00 -1.05650233e+00 25 3.22824134e+00 -1.30658966e+01 9.60621314e+00 | 3.22824134e+00 -1.30658966e+01 9.60621314e+00 26 1.05985401e+01 2.19819549e+01 -7.98655823e+00 | 1.05985401e+01 2.19819549e+01 -7.98655823e+00 27 -3.99312360e-01 -5.75601001e-01 1.57500543e+00 | -3.99312360e-01 -5.75601001e-01 1.57500543e+00 28 6.33014138e-02 3.44931863e-01 3.39353609e-01 | 6.33014138e-02 3.44931863e-01 3.39353609e-01 29 8.01515873e+00 -1.23675904e+01 -1.26189514e+01 | 8.01515873e+00 -1.23675904e+01 -1.26189514e+01 30 2.25062355e+01 2.05394259e+01 -2.72593859e+01 | 2.25062355e+01 2.05394259e+01 -2.72593859e+01 31 1.01143542e+00 1.24930252e+01 4.45951870e+00 | 1.01143542e+00 1.24930252e+01 4.45951870e+00 32 1.14087021e+00 1.29601057e+00 3.33462484e-01 | 1.14087021e+00 1.29601057e+00 3.33462484e-01 33 -3.12656855e+00 -6.06220225e+00 -3.08588256e+00 | -3.12656855e+00 -6.06220225e+00 -3.08588256e+00 34 -7.67061328e+01 2.24442940e+01 3.63995391e+01 | -7.67061328e+01 2.24442940e+01 3.63995391e+01 35 4.25378982e+00 2.27997192e+00 -5.89250098e+00 | 4.25378982e+00 2.27997192e+00 -5.89250098e+00 36 -5.77539986e+00 -1.02175789e+01 -1.69058151e+01 | -5.77539986e+00 -1.02175789e+01 -1.69058151e+01 37 5.14593073e+00 1.17159636e+01 1.53013676e+01 | 5.14593073e+00 1.17159636e+01 1.53013676e+01 38 -1.01000544e+01 4.98741076e+00 1.04944931e+01 | -1.01000544e+01 4.98741076e+00 1.04944931e+01 39 -1.42167790e+01 -3.15352377e+01 4.07047025e+01 | -1.42167790e+01 -3.15352377e+01 4.07047025e+01 40 9.45295968e-01 -2.10616020e+01 -1.70365207e+00 | 9.45295968e-01 -2.10616020e+01 -1.70365207e+00 41 -5.03041167e+01 6.44840708e+01 -6.25250352e+01 | -5.03041167e+01 6.44840708e+01 -6.25250352e+01 42 -9.59242652e+00 3.24179296e+01 6.18912901e-01 | -9.59242652e+00 3.24179296e+01 6.18912901e-01 43 -3.33281434e-01 -1.16703617e+00 4.45086799e-02 | -3.33281434e-01 -1.16703617e+00 4.45086799e-02 44 5.02185558e+01 -6.51376473e+01 7.82566469e+01 | 5.02185558e+01 -6.51376473e+01 7.82566469e+01 45 2.74267744e-01 1.92780081e+00 8.22517638e-01 | 2.74267744e-01 1.92780081e+00 8.22517638e-01 46 -1.73786692e+01 -2.62690763e+01 -2.52368634e+01 | -1.73786692e+01 -2.62690763e+01 -2.52368634e+01 47 1.67502691e+01 2.52497302e+01 2.54271385e+01 | 1.67502691e+01 2.52497302e+01 2.54271385e+01 48 1.33414842e+00 -1.35861518e-01 5.92927868e-01 | 1.33414842e+00 -1.35861518e-01 5.92927868e-01 49 -9.16143824e+00 2.95542739e+01 -5.80764382e+00 | -9.16143824e+00 2.95542739e+01 -5.80764382e+00 50 -2.60230270e+01 -5.23458264e+01 -9.74895743e+01 | -2.60230270e+01 -5.23458264e+01 -9.74895743e+01 51 -2.01531562e+01 9.01509349e+01 6.19391068e+01 | -2.01531562e+01 9.01509349e+01 6.19391068e+01 52 1.79938829e+01 1.26629463e+01 -1.99713081e+01 | 1.79938829e+01 1.26629463e+01 -1.99713081e+01 53 9.85252066e-01 5.87794368e-01 -8.34478523e-01 | 9.85252066e-01 5.87794368e-01 -8.34478523e-01 54 -1.66112264e+01 -1.01022872e+01 -1.91667968e+01 | -1.66112264e+01 -1.01022872e+01 -1.91667968e+01 55 1.71255286e+01 1.00612717e+01 1.79251482e+01 | 1.71255286e+01 1.00612717e+01 1.79251482e+01 56 3.78429220e+00 7.69263451e-01 -4.67038013e-01 | 3.78429220e+00 7.69263451e-01 -4.67038013e-01 57 -1.73494056e+01 2.56851551e+01 -1.04110383e+01 | -1.73494056e+01 2.56851551e+01 -1.04110383e+01 58 -9.46849606e+00 7.24550677e+00 9.63823045e+00 | -9.46849606e+00 7.24550677e+00 9.63823045e+00 59 5.65756504e+00 2.15512890e+00 6.27401883e+00 | 5.65756504e+00 2.15512890e+00 6.27401883e+00 60 1.26328039e+01 -2.81097127e+01 2.72114311e+00 | 1.26328039e+01 -2.81097127e+01 2.72114311e+00 61 5.11520804e+00 5.74435448e+00 5.77726227e+00 | 5.11520804e+00 5.74435448e+00 5.77726227e+00 62 2.71743143e+01 -5.29044189e+01 2.39274421e+01 | 2.71743143e+01 -5.29044189e+01 2.39274421e+01 63 1.97600999e+01 1.18613457e+01 1.11539379e+01 | 1.97600999e+01 1.18613457e+01 1.11539379e+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.