!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Smirnova_UMoXe__MO_679329885632_004 Supported species : Mo U Xe random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mo (Configuration in file "config-Mo.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [3, 45, 28, 0, 59, 48, 11, 58, 60, 52, 53, 6, 42, 46, 41, 38, 25, 21, 50, 40, 22, 17, 20, 47, 44, 16, 39, 56, 2, 61, 36, 57, 43, 51, 49, 63, 30, 54, 15, 26, 19, 14, 12, 32, 24, 1, 13, 23, 5, 34, 18, 33, 9, 10, 37, 62, 27, 31, 7, 4, 8, 29, 55, 35] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -202.567657236 V(r_1,...,r_N) = -202.567657236 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 -1.36663142e+00 -1.29167919e+00 -8.45150008e-01 | -1.36663142e+00 -1.29167919e+00 -8.45150008e-01 1 -1.51881230e+00 -7.63387305e+00 2.66382390e+00 | -1.51881230e+00 -7.63387305e+00 2.66382390e+00 2 -1.18691639e+00 9.73190493e+00 -7.72271335e+00 | -1.18691639e+00 9.73190493e+00 -7.72271335e+00 3 1.51336996e+00 4.88564210e-01 -6.03011229e+00 | 1.51336996e+00 4.88564210e-01 -6.03011229e+00 4 -2.33778032e+00 -4.09324099e+00 1.11835375e+00 | -2.33778032e+00 -4.09324099e+00 1.11835375e+00 5 3.21596810e+00 1.33148444e+00 -1.47250784e+00 | 3.21596810e+00 1.33148444e+00 -1.47250784e+00 6 -1.00475759e+01 -7.03850396e+00 -9.83658644e+00 | -1.00475759e+01 -7.03850396e+00 -9.83658644e+00 7 2.21159931e+00 1.45090576e+01 -2.91854350e+00 | 2.21159931e+00 1.45090576e+01 -2.91854350e+00 8 1.17478409e+00 2.30909987e+00 2.64568694e+00 | 1.17478409e+00 2.30909987e+00 2.64568694e+00 9 -2.19580719e+00 -1.85083719e+00 -1.99286346e+00 | -2.19580719e+00 -1.85083719e+00 -1.99286346e+00 10 -4.26520693e+00 -9.92659788e+00 -7.38636029e+00 | -4.26520693e+00 -9.92659788e+00 -7.38636029e+00 11 6.28761586e+00 8.28672264e+00 2.48023565e+00 | 6.28761586e+00 8.28672264e+00 2.48023565e+00 12 -3.20533728e+00 -4.30613614e+00 -5.47020261e-01 | -3.20533728e+00 -4.30613614e+00 -5.47020261e-01 13 7.62909156e+00 -8.28774636e-01 -4.84392044e+00 | 7.62909156e+00 -8.28774636e-01 -4.84392044e+00 14 -1.06159894e-01 -2.02328360e+00 1.72403675e-01 | -1.06159894e-01 -2.02328360e+00 1.72403675e-01 15 2.10684797e+00 -1.58443533e+00 -4.28576795e-02 | 2.10684797e+00 -1.58443533e+00 -4.28576795e-02 16 8.25063295e-01 6.68178865e-02 5.55882858e-01 | 8.25063295e-01 6.68178865e-02 5.55882858e-01 17 -3.38755995e+00 -4.41077465e+00 2.33885679e+00 | -3.38755995e+00 -4.41077465e+00 2.33885679e+00 18 4.42250775e-01 2.62670796e+00 -5.15930738e+00 | 4.42250775e-01 2.62670796e+00 -5.15930738e+00 19 -8.67147091e+00 7.55420737e+00 -7.24543188e+00 | -8.67147091e+00 7.55420737e+00 -7.24543188e+00 20 2.54452818e+00 1.14457151e+00 -6.04297956e+00 | 2.54452818e+00 1.14457151e+00 -6.04297956e+00 21 7.42484331e+00 1.04965636e+00 -6.55952058e+00 | 7.42484331e+00 1.04965636e+00 -6.55952058e+00 22 -2.37323718e+00 -5.08621874e+00 -7.86279106e+00 | -2.37323718e+00 -5.08621874e+00 -7.86279106e+00 23 2.08593421e-01 8.32282109e+00 7.06406726e+00 | 2.08593421e-01 8.32282109e+00 7.06406726e+00 24 -9.11761503e-01 -9.10227715e-01 -2.04224871e+00 | -9.11761503e-01 -9.10227715e-01 -2.04224871e+00 25 -2.62797273e+00 7.50501768e+00 -4.37334930e+00 | -2.62797273e+00 7.50501768e+00 -4.37334930e+00 26 2.58570078e+00 3.14180103e-01 3.39487612e+00 | 2.58570078e+00 3.14180103e-01 3.39487612e+00 27 -4.59443006e+00 -2.27928143e+00 -1.73573851e+00 | -4.59443006e+00 -2.27928143e+00 -1.73573851e+00 28 2.60975414e+00 -5.86604980e+00 5.76466208e+00 | 2.60975414e+00 -5.86604980e+00 5.76466208e+00 29 4.74577931e+00 2.21408823e+00 1.62493639e+00 | 4.74577931e+00 2.21408823e+00 1.62493639e+00 30 4.08025389e+00 -5.16795988e+00 -4.64485717e-02 | 4.08025389e+00 -5.16795988e+00 -4.64485717e-02 31 3.86957365e+00 5.01307934e+00 3.10944881e+00 | 3.86957365e+00 5.01307934e+00 3.10944881e+00 32 -1.78165119e+00 5.26167185e-02 -4.06856410e-01 | -1.78165119e+00 5.26167185e-02 -4.06856410e-01 33 -1.51069439e+00 -1.71315213e+00 -3.82264804e-01 | -1.51069439e+00 -1.71315213e+00 -3.82264804e-01 34 8.15141047e+00 -1.44006347e+01 5.00797665e+00 | 8.15141047e+00 -1.44006347e+01 5.00797665e+00 35 -4.98026571e-01 -5.89445302e+00 4.54071039e+00 | -4.98026571e-01 -5.89445302e+00 4.54071039e+00 36 -2.44268349e+00 -3.05416924e+00 1.00510244e+00 | -2.44268349e+00 -3.05416924e+00 1.00510244e+00 37 4.58777218e-01 -2.94187970e+00 5.34646674e+00 | 4.58777218e-01 -2.94187970e+00 5.34646674e+00 38 -3.21695619e+00 -2.69023447e+00 -2.05357878e+00 | -3.21695619e+00 -2.69023447e+00 -2.05357878e+00 39 -3.51772807e+00 -3.35256102e+00 6.59728294e+00 | -3.51772807e+00 -3.35256102e+00 6.59728294e+00 40 -1.03803821e+00 -2.25182043e+00 3.52412494e+00 | -1.03803821e+00 -2.25182043e+00 3.52412494e+00 41 -5.98319149e+00 3.65327059e+00 -4.03938288e+00 | -5.98319149e+00 3.65327059e+00 -4.03938288e+00 42 -3.15617771e+00 1.07062671e+00 -2.34492977e+00 | -3.15617771e+00 1.07062671e+00 -2.34492977e+00 43 6.37669913e+00 1.01319996e+01 4.08506512e+00 | 6.37669913e+00 1.01319996e+01 4.08506512e+00 44 7.04928414e+00 -1.24148012e+01 6.44910976e+00 | 7.04928414e+00 -1.24148012e+01 6.44910976e+00 45 -6.69692725e-01 5.24709069e-01 -7.27946496e-01 | -6.69692725e-01 5.24709069e-01 -7.27946496e-01 46 -1.44485908e+00 4.50353203e+00 1.87151111e+00 | -1.44485908e+00 4.50353203e+00 1.87151111e+00 47 1.22936881e+00 1.60383916e+00 4.90306492e-01 | 1.22936881e+00 1.60383916e+00 4.90306492e-01 48 -1.10408267e+01 5.25035234e+00 9.00227825e+00 | -1.10408267e+01 5.25035234e+00 9.00227825e+00 49 -1.45889030e+00 -1.31233530e-01 3.44833613e+00 | -1.45889030e+00 -1.31233530e-01 3.44833613e+00 50 -4.21235059e+00 -2.05816608e+00 -4.60949505e+00 | -4.21235059e+00 -2.05816608e+00 -4.60949505e+00 51 1.86769251e-01 1.04033115e+01 9.58882277e+00 | 1.86769251e-01 1.04033115e+01 9.58882277e+00 52 2.70342206e+00 7.68515684e+00 -2.64071910e+00 | 2.70342206e+00 7.68515684e+00 -2.64071910e+00 53 1.53053166e+00 1.93108546e-01 1.94392676e+00 | 1.53053166e+00 1.93108546e-01 1.94392676e+00 54 2.78226899e+00 1.37456705e-01 5.76542473e-01 | 2.78226899e+00 1.37456705e-01 5.76542473e-01 55 -1.70513966e+00 -2.14874780e+00 -2.50250881e+00 | -1.70513966e+00 -2.14874780e+00 -2.50250881e+00 56 -7.46443326e-01 -4.67865333e+00 2.82509395e+00 | -7.46443326e-01 -4.67865333e+00 2.82509395e+00 57 3.47391538e+00 -4.53525642e+00 -8.37255879e+00 | 3.47391538e+00 -4.53525642e+00 -8.37255879e+00 58 5.11861713e+00 8.83084889e-01 7.50437974e-01 | 5.11861713e+00 8.83084889e-01 7.50437974e-01 59 -1.75763656e+00 -1.55230512e+00 7.90725490e-01 | -1.75763656e+00 -1.55230512e+00 7.90725490e-01 60 7.63629605e+00 -3.58085618e-03 5.47014133e+00 | 7.63629605e+00 -3.58085618e-03 5.47014133e+00 61 -2.13987016e+00 -1.08590836e-02 -2.55326713e+00 | -2.13987016e+00 -1.08590836e-02 -2.55326713e+00 62 -3.79298513e+00 1.17423114e+01 1.07836968e+01 | -3.79298513e+00 1.17423114e+01 1.07836968e+01 63 7.37523620e-01 -2.17297505e+00 -1.69093363e+00 | 7.37523620e-01 -2.17297505e+00 -1.69093363e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = U (Configuration in file "config-U.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [28, 5, 57, 10, 26, 1, 42, 45, 58, 18, 3, 40, 56, 35, 49, 36, 50, 62, 9, 31, 52, 33, 60, 53, 55, 59, 4, 44, 0, 63, 34, 19, 46, 21, 30, 13, 15, 47, 51, 41, 11, 39, 6, 61, 27, 7, 32, 37, 54, 14, 16, 38, 20, 23, 48, 24, 12, 2, 8, 25, 22, 43, 17, 29] 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)) = 255.721730393 V(r_1,...,r_N) = 255.721730393 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 -4.19122143e+01 -2.53657862e+01 -1.03250869e+01 | -4.19122143e+01 -2.53657862e+01 -1.03250869e+01 1 1.10879888e+01 -8.97090256e+00 2.16843545e+01 | 1.10879888e+01 -8.97090256e+00 2.16843545e+01 2 2.72163796e+01 3.41325067e+01 -1.56429720e+01 | 2.72163796e+01 3.41325067e+01 -1.56429720e+01 3 4.43894908e-01 -2.67057160e+01 6.17840418e+00 | 4.43894908e-01 -2.67057160e+01 6.17840418e+00 4 -1.66928734e+01 -2.00195825e+01 -1.01867832e+01 | -1.66928734e+01 -2.00195825e+01 -1.01867832e+01 5 1.81133037e+01 1.87041873e+01 9.47694459e+00 | 1.81133037e+01 1.87041873e+01 9.47694459e+00 6 2.64652197e-01 -4.77643339e-01 4.56395196e-01 | 2.64652197e-01 -4.77643339e-01 4.56395196e-01 7 -4.37366786e+01 -4.18541574e+00 2.39678269e+01 | -4.37366786e+01 -4.18541574e+00 2.39678269e+01 8 -3.40852247e+01 -1.25108231e+01 -3.43155809e+01 | -3.40852247e+01 -1.25108231e+01 -3.43155809e+01 9 2.14205329e+01 -5.18151337e+00 4.20642557e+01 | 2.14205329e+01 -5.18151337e+00 4.20642557e+01 10 4.51629244e+00 2.41002503e+00 -1.65179755e+01 | 4.51629244e+00 2.41002503e+00 -1.65179755e+01 11 6.54267155e+00 9.89294514e+00 2.15797474e+00 | 6.54267155e+00 9.89294514e+00 2.15797474e+00 12 7.87081880e-01 -2.84798565e-01 1.06043035e+00 | 7.87081880e-01 -2.84798565e-01 1.06043035e+00 13 8.13142527e-01 -2.71378115e+00 -2.54743285e+00 | 8.13142527e-01 -2.71378115e+00 -2.54743285e+00 14 -1.34015327e+00 -1.45823262e+01 -1.88431553e+01 | -1.34015327e+00 -1.45823262e+01 -1.88431553e+01 15 1.41854211e+01 2.80348667e+00 5.28903649e+00 | 1.41854211e+01 2.80348667e+00 5.28903649e+00 16 -8.70579835e+00 -1.28161308e+01 -1.15886499e+01 | -8.70579835e+00 -1.28161308e+01 -1.15886499e+01 17 -1.44220118e+01 -1.77213532e+01 4.08971586e+01 | -1.44220118e+01 -1.77213532e+01 4.08971586e+01 18 1.99120274e+01 2.97925532e+01 -3.18045276e+01 | 1.99120274e+01 2.97925532e+01 -3.18045276e+01 19 1.98920685e+00 4.42247502e+00 -7.74021882e-01 | 1.98920685e+00 4.42247502e+00 -7.74021882e-01 20 2.59400768e+01 8.43647018e+00 -2.16352784e+00 | 2.59400768e+01 8.43647018e+00 -2.16352784e+00 21 5.71138857e+00 -3.08768543e+00 -2.27159880e+00 | 5.71138857e+00 -3.08768543e+00 -2.27159880e+00 22 -1.74443296e+01 -7.12254315e+00 -1.81720328e+01 | -1.74443296e+01 -7.12254315e+00 -1.81720328e+01 23 6.81142202e+00 1.92447457e+01 -5.48487395e+00 | 6.81142202e+00 1.92447457e+01 -5.48487395e+00 24 1.24382825e+01 1.52884624e+01 -3.29349363e+01 | 1.24382825e+01 1.52884624e+01 -3.29349363e+01 25 3.33007367e+01 -2.47470848e+01 -2.05921592e+01 | 3.33007367e+01 -2.47470848e+01 -2.05921592e+01 26 6.61952554e+00 5.06293411e+00 -1.63912051e+01 | 6.61952554e+00 5.06293411e+00 -1.63912051e+01 27 2.69775027e+00 2.32962526e+00 4.09549026e+00 | 2.69775027e+00 2.32962526e+00 4.09549026e+00 28 -1.64802172e+01 -1.15665202e+01 -1.48807638e+01 | -1.64802172e+01 -1.15665202e+01 -1.48807638e+01 29 1.99408257e+01 1.19297860e+01 1.67867121e+01 | 1.99408257e+01 1.19297860e+01 1.67867121e+01 30 -3.81776036e+01 2.01492805e+01 3.47536673e+01 | -3.81776036e+01 2.01492805e+01 3.47536673e+01 31 -1.10848016e+00 8.03645120e+00 -2.75402997e+00 | -1.10848016e+00 8.03645120e+00 -2.75402997e+00 32 4.32370409e-01 4.35880897e-01 -1.01709303e+00 | 4.32370409e-01 4.35880897e-01 -1.01709303e+00 33 -8.15773567e+00 4.48766598e+00 -1.72354285e+01 | -8.15773567e+00 4.48766598e+00 -1.72354285e+01 34 -3.18505302e+01 -2.47445433e+01 -3.69162507e+01 | -3.18505302e+01 -2.47445433e+01 -3.69162507e+01 35 1.89579174e+01 3.46752173e+01 1.56770452e+01 | 1.89579174e+01 3.46752173e+01 1.56770452e+01 36 6.25663108e+00 -4.99111249e+01 -1.78245253e+01 | 6.25663108e+00 -4.99111249e+01 -1.78245253e+01 37 1.15154424e+01 3.43865800e+01 3.20790742e+01 | 1.15154424e+01 3.43865800e+01 3.20790742e+01 38 -1.11361582e+01 7.97680677e+00 4.65631035e+00 | -1.11361582e+01 7.97680677e+00 4.65631035e+00 39 -2.48450506e+01 -6.93162761e+00 1.28807512e+01 | -2.48450506e+01 -6.93162761e+00 1.28807512e+01 40 -1.58381025e+00 -2.04636059e+00 -2.81688862e-01 | -1.58381025e+00 -2.04636059e+00 -2.81688862e-01 41 2.42712060e+00 1.32901569e+00 -2.67866944e+00 | 2.42712060e+00 1.32901569e+00 -2.67866944e+00 42 -2.10861617e+01 -2.15548851e+00 -1.60449845e+01 | -2.10861617e+01 -2.15548851e+00 -1.60449845e+01 43 2.38363181e+01 1.89917005e+00 1.42381715e+01 | 2.38363181e+01 1.89917005e+00 1.42381715e+01 44 -2.44230842e+01 -3.64934995e+01 -3.07404561e+01 | -2.44230842e+01 -3.64934995e+01 -3.07404561e+01 45 2.66200052e+01 3.45506720e+01 3.30899823e+01 | 2.66200052e+01 3.45506720e+01 3.30899823e+01 46 1.33698855e+01 -1.11826708e+01 1.85298953e+01 | 1.33698855e+01 -1.11826708e+01 1.85298953e+01 47 -2.07699434e+01 -1.39647737e+01 1.57716576e+01 | -2.07699434e+01 -1.39647737e+01 1.57716576e+01 48 -6.43466519e+00 -1.96665407e+00 -1.00030945e-01 | -6.43466519e+00 -1.96665407e+00 -1.00030945e-01 49 4.79349798e+00 -4.23549345e+01 3.92500973e+01 | 4.79349798e+00 -4.23549345e+01 3.92500973e+01 50 5.46683873e+00 3.40636339e+01 -1.25796105e+01 | 5.46683873e+00 3.40636339e+01 -1.25796105e+01 51 -1.63805664e+00 3.14241513e+00 -4.16272513e+00 | -1.63805664e+00 3.14241513e+00 -4.16272513e+00 52 1.72888688e+01 6.70301921e+00 -5.77722363e+00 | 1.72888688e+01 6.70301921e+00 -5.77722363e+00 53 -2.71632681e+01 -1.42785776e+01 1.98899419e+01 | -2.71632681e+01 -1.42785776e+01 1.98899419e+01 54 -1.24793745e+01 -3.05165853e+00 -9.95883322e+00 | -1.24793745e+01 -3.05165853e+00 -9.95883322e+00 55 9.88918686e+00 4.85795640e+00 1.17043041e+01 | 9.88918686e+00 4.85795640e+00 1.17043041e+01 56 -8.28507239e+00 1.84472048e+01 1.16320692e+01 | -8.28507239e+00 1.84472048e+01 1.16320692e+01 57 -2.72296642e+01 -2.39029940e+01 2.55237542e+01 | -2.72296642e+01 -2.39029940e+01 2.55237542e+01 58 3.01368363e+01 -7.08035619e+00 -4.15778441e+01 | 3.01368363e+01 -7.08035619e+00 -4.15778441e+01 59 9.32842814e+00 1.73802164e+01 1.56627399e+01 | 9.32842814e+00 1.73802164e+01 1.56627399e+01 60 -1.31978078e+01 -1.91667237e+01 -4.19708572e+01 | -1.31978078e+01 -1.91667237e+01 -4.19708572e+01 61 3.19542107e+01 3.69648898e+01 3.23649102e+01 | 3.19542107e+01 3.69648898e+01 3.23649102e+01 62 9.21239177e+00 1.57589205e+01 -1.13189581e+01 | 9.21239177e+00 1.57589205e+01 -1.13189581e+01 63 1.21474140e+01 7.59639442e+00 6.55713778e+00 | 1.21474140e+01 7.59639442e+00 6.55713778e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Xe (Configuration in file "config-Xe.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [12, 59, 40, 61, 31, 19, 10, 43, 47, 46, 6, 58, 0, 17, 44, 49, 60, 13, 27, 5, 57, 41, 33, 39, 29, 37, 36, 18, 48, 24, 45, 4, 38, 22, 42, 53, 26, 25, 32, 23, 2, 21, 34, 7, 14, 30, 9, 8, 28, 15, 63, 62, 55, 35, 56, 52, 54, 20, 11, 1, 16, 3, 51, 50] 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)) = 26582.6451321 V(r_1,...,r_N) = 26582.6451321 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 -4.68948358e+00 -5.14177166e+00 -4.75638367e+00 | -4.68948358e+00 -5.14177166e+00 -4.75638367e+00 1 -1.24497137e+03 -1.51082233e+03 2.33347077e+03 | -1.24497137e+03 -1.51082233e+03 2.33347077e+03 2 7.94102654e+02 9.37480205e+02 -2.90687112e+03 | 7.94102654e+02 9.37480205e+02 -2.90687112e+03 3 4.58654471e+02 5.73180159e+02 5.45964283e+02 | 4.58654471e+02 5.73180159e+02 5.45964283e+02 4 -9.91125101e+02 -2.34000586e+03 -1.71625407e+03 | -9.91125101e+02 -2.34000586e+03 -1.71625407e+03 5 1.24120290e+03 -2.95689839e+03 -6.54626503e+03 | 1.24120290e+03 -2.95689839e+03 -6.54626503e+03 6 -1.52322421e+03 -2.41965035e+03 -1.08812284e+03 | -1.52322421e+03 -2.41965035e+03 -1.08812284e+03 7 2.24324842e+03 8.57641203e+02 -5.16621398e+02 | 2.24324842e+03 8.57641203e+02 -5.16621398e+02 8 -3.34580424e+01 -8.96246929e+01 -7.93563719e+01 | -3.34580424e+01 -8.96246929e+01 -7.93563719e+01 9 1.22130092e+03 1.19343991e+01 -1.59728612e+03 | 1.22130092e+03 1.19343991e+01 -1.59728612e+03 10 -5.45194378e+02 -5.95011826e+02 -3.01376291e+03 | -5.45194378e+02 -5.95011826e+02 -3.01376291e+03 11 6.86880910e+02 6.70636645e+02 2.90825645e+03 | 6.86880910e+02 6.70636645e+02 2.90825645e+03 12 2.05131939e+02 -5.99548460e+02 3.14352779e+02 | 2.05131939e+02 -5.99548460e+02 3.14352779e+02 13 4.06275704e+02 -2.05376334e+02 -1.74580006e+02 | 4.06275704e+02 -2.05376334e+02 -1.74580006e+02 14 -1.49312092e+03 5.45403877e+02 1.43488475e+03 | -1.49312092e+03 5.45403877e+02 1.43488475e+03 15 4.67195502e+02 -5.64974967e+02 -6.90864956e+02 | 4.67195502e+02 -5.64974967e+02 -6.90864956e+02 16 -2.82418461e+00 -2.40458291e+00 -2.19554199e+00 | -2.82418461e+00 -2.40458291e+00 -2.19554199e+00 17 -2.44739619e+03 1.00848369e+03 1.01631318e+03 | -2.44739619e+03 1.00848369e+03 1.01631318e+03 18 1.02985430e+03 1.16884459e+03 -2.64188585e+03 | 1.02985430e+03 1.16884459e+03 -2.64188585e+03 19 -1.45573357e+03 1.62951519e+03 -9.88391266e+02 | -1.45573357e+03 1.62951519e+03 -9.88391266e+02 20 9.93566075e+02 -1.80987801e+03 -5.27136696e+02 | 9.93566075e+02 -1.80987801e+03 -5.27136696e+02 21 1.09121984e+03 4.92042068e+02 1.18011034e+03 | 1.09121984e+03 4.92042068e+02 1.18011034e+03 22 -2.30039306e+03 -1.17692298e+03 -1.64425641e+03 | -2.30039306e+03 -1.17692298e+03 -1.64425641e+03 23 2.28743880e+03 1.18569984e+03 1.64640922e+03 | 2.28743880e+03 1.18569984e+03 1.64640922e+03 24 -1.82483874e+03 -1.26078412e+03 -2.11784138e+03 | -1.82483874e+03 -1.26078412e+03 -2.11784138e+03 25 -3.65854698e+02 2.17394974e+03 5.10528792e+02 | -3.65854698e+02 2.17394974e+03 5.10528792e+02 26 4.49976994e+02 3.56057618e+02 -6.59149591e+02 | 4.49976994e+02 3.56057618e+02 -6.59149591e+02 27 9.12587828e+01 9.32587255e+01 8.57921720e+01 | 9.12587828e+01 9.32587255e+01 8.57921720e+01 28 1.66653157e+03 -1.33783418e+03 2.14800732e+03 | 1.66653157e+03 -1.33783418e+03 2.14800732e+03 29 1.01704249e+02 -9.33943072e+01 -9.68443764e+01 | 1.01704249e+02 -9.33943072e+01 -9.68443764e+01 30 1.40488725e+03 -1.64645962e+03 8.37481963e+02 | 1.40488725e+03 -1.64645962e+03 8.37481963e+02 31 9.85613550e+01 1.46271824e+02 1.24595643e+02 | 9.85613550e+01 1.46271824e+02 1.24595643e+02 32 -2.34798593e+03 -1.99715339e+03 -2.39880132e+02 | -2.34798593e+03 -1.99715339e+03 -2.39880132e+02 33 -2.56707518e+02 8.40511163e+02 1.36774018e+03 | -2.56707518e+02 8.40511163e+02 1.36774018e+03 34 -3.28717092e+02 7.25812232e+03 5.75766887e+03 | -3.28717092e+02 7.25812232e+03 5.75766887e+03 35 1.02670903e+03 -1.04084944e+03 -6.75412322e+02 | 1.02670903e+03 -1.04084944e+03 -6.75412322e+02 36 -2.49409433e+03 -1.26874662e+03 -1.23628025e+03 | -2.49409433e+03 -1.26874662e+03 -1.23628025e+03 37 2.23315206e+03 9.97675389e+02 1.54565775e+03 | 2.23315206e+03 9.97675389e+02 1.54565775e+03 38 -1.91275300e+01 -6.09569883e+00 3.38059340e+00 | -1.91275300e+01 -6.09569883e+00 3.38059340e+00 39 -5.79351632e+02 -1.22480337e+03 9.56483969e+02 | -5.79351632e+02 -1.22480337e+03 9.56483969e+02 40 6.28007018e+02 -2.20822219e+03 -6.48180378e+02 | 6.28007018e+02 -2.20822219e+03 -6.48180378e+02 41 8.39991639e+02 -1.53452281e+03 1.83781050e+03 | 8.39991639e+02 -1.53452281e+03 1.83781050e+03 42 1.63387584e+03 2.13919674e+03 -9.83711280e+02 | 1.63387584e+03 2.13919674e+03 -9.83711280e+02 43 2.38137615e+01 1.77513906e+01 4.52199928e+00 | 2.38137615e+01 1.77513906e+01 4.52199928e+00 44 -1.38631593e+01 -4.98739716e+01 -3.29511827e+01 | -1.38631593e+01 -4.98739716e+01 -3.29511827e+01 45 2.22545278e+01 4.15515268e+01 3.97152820e+01 | 2.22545278e+01 4.15515268e+01 3.97152820e+01 46 -9.56497933e+02 2.11429143e+02 5.44453813e+02 | -9.56497933e+02 2.11429143e+02 5.44453813e+02 47 -1.78007275e+03 -1.27091283e+03 1.16866408e+03 | -1.78007275e+03 -1.27091283e+03 1.16866408e+03 48 -1.54345346e+03 4.51395820e+02 2.44272833e+03 | -1.54345346e+03 4.51395820e+02 2.44272833e+03 49 -1.00022225e+03 -1.42581881e+03 -2.20232310e+03 | -1.00022225e+03 -1.42581881e+03 -2.20232310e+03 50 -1.71801642e+03 -1.45199812e+03 -2.03651871e+03 | -1.71801642e+03 -1.45199812e+03 -2.03651871e+03 51 1.70544207e+03 1.48544710e+03 2.05054487e+03 | 1.70544207e+03 1.48544710e+03 2.05054487e+03 52 1.22921949e+03 1.36635943e+03 8.16028914e+02 | 1.22921949e+03 1.36635943e+03 8.16028914e+02 53 -8.38125170e+02 -1.65927647e+03 8.43625400e+02 | -8.38125170e+02 -1.65927647e+03 8.43625400e+02 54 -2.43083223e+03 1.10743651e+03 -8.92872084e+02 | -2.43083223e+03 1.10743651e+03 -8.92872084e+02 55 1.56026902e+03 1.56214754e+03 2.12455448e+03 | 1.56026902e+03 1.56214754e+03 2.12455448e+03 56 -2.65120495e+03 -7.49301092e+02 -9.49193846e+02 | -2.65120495e+03 -7.49301092e+02 -9.49193846e+02 57 2.16167554e+03 1.42279871e+03 1.54538170e+03 | 2.16167554e+03 1.42279871e+03 1.54538170e+03 58 -1.91042478e+03 -1.95747328e+03 -1.25399110e+03 | -1.91042478e+03 -1.95747328e+03 -1.25399110e+03 59 1.82376893e+03 2.06187486e+03 1.34593174e+03 | 1.82376893e+03 2.06187486e+03 1.34593174e+03 60 1.08549776e+03 9.51541692e+02 -1.02087686e+03 | 1.08549776e+03 9.51541692e+02 -1.02087686e+03 61 1.22193759e+03 9.39905988e+02 4.28209497e+02 | 1.22193759e+03 9.39905988e+02 4.28209497e+02 62 -1.15080263e+03 7.68692164e+02 -1.82273785e+03 | -1.15080263e+03 7.68692164e+02 -1.82273785e+03 63 2.11771681e+03 9.85543618e+02 1.09810177e+03 | 2.11771681e+03 9.85543618e+02 1.09810177e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Mo U Xe (Configuration in file "config-MoUXe.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [33, 58, 30, 49, 46, 52, 34, 8, 7, 21, 20, 15, 51, 29, 32, 11, 63, 38, 22, 43, 10, 9, 18, 28, 61, 44, 35, 31, 23, 13, 2, 27, 14, 0, 6, 26, 60, 40, 17, 41, 37, 39, 48, 19, 25, 55, 4, 57, 42, 3, 53, 12, 5, 50, 54, 45, 59, 47, 1, 56, 36, 24, 62, 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)) = 4642.27865826 V(r_1,...,r_N) = 4642.27865826 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 -1.13335474e+01 -6.91411469e+00 -8.45809936e+00 | -1.13335474e+01 -6.91411469e+00 -8.45809936e+00 1 5.09095317e+00 8.80974744e+00 1.22247424e+00 | 5.09095317e+00 8.80974744e+00 1.22247424e+00 2 -9.82306590e+00 -4.12330782e+00 -1.29484592e+01 | -9.82306590e+00 -4.12330782e+00 -1.29484592e+01 3 -1.24686448e+02 -2.59238005e+02 1.49435622e+02 | -1.24686448e+02 -2.59238005e+02 1.49435622e+02 4 4.16812526e+00 -1.09326219e+01 9.24034258e-01 | 4.16812526e+00 -1.09326219e+01 9.24034258e-01 5 1.69988440e+01 -1.28520320e+01 -7.19570824e-01 | 1.69988440e+01 -1.28520320e+01 -7.19570824e-01 6 -7.05973087e+00 1.64201396e+00 -3.09947951e-01 | -7.05973087e+00 1.64201396e+00 -3.09947951e-01 7 1.86102991e+02 -1.35218054e+02 -1.75650939e+02 | 1.86102991e+02 -1.35218054e+02 -1.75650939e+02 8 -3.09617497e+02 -1.00612182e+02 -1.09102921e+02 | -3.09617497e+02 -1.00612182e+02 -1.09102921e+02 9 -6.66923025e+00 3.77538919e+02 -2.75942640e+02 | -6.66923025e+00 3.77538919e+02 -2.75942640e+02 10 3.06550034e+00 4.76585666e+00 -6.53799372e+00 | 3.06550034e+00 4.76585666e+00 -6.53799372e+00 11 2.48907414e+03 -1.55399602e+03 -8.81471362e+02 | 2.48907414e+03 -1.55399602e+03 -8.81471362e+02 12 3.14993087e+02 -2.90199176e+02 3.82073659e+02 | 3.14993087e+02 -2.90199176e+02 3.82073659e+02 13 1.76138424e+02 -1.80923326e+02 -2.14209562e+02 | 1.76138424e+02 -1.80923326e+02 -2.14209562e+02 14 4.20654686e+00 -6.11746914e+00 2.87502475e+00 | 4.20654686e+00 -6.11746914e+00 2.87502475e+00 15 7.83969626e+00 7.60821192e+00 7.50079598e+00 | 7.83969626e+00 7.60821192e+00 7.50079598e+00 16 8.24354522e-01 1.75594275e-02 1.45650916e-01 | 8.24354522e-01 1.75594275e-02 1.45650916e-01 17 -2.49971465e+02 4.45132148e+02 -2.35500481e+02 | -2.49971465e+02 4.45132148e+02 -2.35500481e+02 18 1.62782868e+00 8.77529416e-01 1.57338013e+00 | 1.62782868e+00 8.77529416e-01 1.57338013e+00 19 -2.09037931e+00 -1.97237749e+00 -1.84288297e+00 | -2.09037931e+00 -1.97237749e+00 -1.84288297e+00 20 2.49135209e+02 -4.38576377e+02 2.28389508e+02 | 2.49135209e+02 -4.38576377e+02 2.28389508e+02 21 -5.73964258e-02 -3.57186921e+00 1.99774286e-01 | -5.73964258e-02 -3.57186921e+00 1.99774286e-01 22 -9.94642054e+00 -3.98526096e+00 -5.53807564e+00 | -9.94642054e+00 -3.98526096e+00 -5.53807564e+00 23 -1.92078198e+03 1.97291393e+03 -1.33017625e+03 | -1.92078198e+03 1.97291393e+03 -1.33017625e+03 24 1.29108933e+02 2.65475551e+02 -1.55530519e+02 | 1.29108933e+02 2.65475551e+02 -1.55530519e+02 25 2.72692513e+02 -3.59938903e+02 -3.15953211e+02 | 2.72692513e+02 -3.59938903e+02 -3.15953211e+02 26 3.13795575e+00 4.37985138e+00 3.47318340e+00 | 3.13795575e+00 4.37985138e+00 3.47318340e+00 27 -4.02127000e+00 -4.99488967e+00 -2.96251570e+00 | -4.02127000e+00 -4.99488967e+00 -2.96251570e+00 28 -2.47908842e+03 1.54202892e+03 8.75266984e+02 | -2.47908842e+03 1.54202892e+03 8.75266984e+02 29 4.13131190e+00 5.62984964e+00 9.25601388e+00 | 4.13131190e+00 5.62984964e+00 9.25601388e+00 30 -2.81872002e+02 3.68598696e+02 3.07824438e+02 | -2.81872002e+02 3.68598696e+02 3.07824438e+02 31 -3.14091059e+02 4.46850653e+01 -7.68850686e+01 | -3.14091059e+02 4.46850653e+01 -7.68850686e+01 32 -4.86004343e+00 -4.10171734e+00 -6.21028242e+00 | -4.86004343e+00 -4.10171734e+00 -6.21028242e+00 33 -3.23293079e+02 5.26313213e+02 -1.99245229e+02 | -3.23293079e+02 5.26313213e+02 -1.99245229e+02 34 1.14249605e+01 -2.71533714e+01 2.38666016e+01 | 1.14249605e+01 -2.71533714e+01 2.38666016e+01 35 2.71782545e+00 -2.92592720e+00 -5.26898598e+00 | 2.71782545e+00 -2.92592720e+00 -5.26898598e+00 36 3.30119890e+02 -5.33816726e+02 1.96247010e+02 | 3.30119890e+02 -5.33816726e+02 1.96247010e+02 37 -1.16054006e+00 -6.48342267e+00 5.40404812e+00 | -1.16054006e+00 -6.48342267e+00 5.40404812e+00 38 -1.31696547e+01 -8.00248928e-01 8.31409132e+00 | -1.31696547e+01 -8.00248928e-01 8.31409132e+00 39 -9.25989141e+01 -2.62713652e+02 1.74227730e+02 | -9.25989141e+01 -2.62713652e+02 1.74227730e+02 40 9.25861542e-01 1.18568306e+00 1.11913493e+00 | 9.25861542e-01 1.18568306e+00 1.11913493e+00 41 -7.01526146e+00 1.80177416e-01 -2.15538213e+00 | -7.01526146e+00 1.80177416e-01 -2.15538213e+00 42 -1.70257760e+02 1.76888378e+02 2.06307787e+02 | -1.70257760e+02 1.76888378e+02 2.06307787e+02 43 1.04429411e+01 -1.45575759e+00 -1.52175993e+01 | 1.04429411e+01 -1.45575759e+00 -1.52175993e+01 44 -5.18928023e+00 -1.18619622e+01 -3.87265245e+00 | -5.18928023e+00 -1.18619622e+01 -3.87265245e+00 45 9.44375195e+00 1.66256866e+00 9.74954136e+00 | 9.44375195e+00 1.66256866e+00 9.74954136e+00 46 -1.27755601e+00 5.17948540e-01 -8.80964440e-01 | -1.27755601e+00 5.17948540e-01 -8.80964440e-01 47 2.15630324e+00 7.44111971e+00 8.00064163e+00 | 2.15630324e+00 7.44111971e+00 8.00064163e+00 48 -3.92979351e+02 7.08084039e+01 7.34637105e+00 | -3.92979351e+02 7.08084039e+01 7.34637105e+00 49 1.64732134e+02 9.08534645e+01 1.03304552e+02 | 1.64732134e+02 9.08534645e+01 1.03304552e+02 50 1.82531452e+03 -2.01997601e+03 1.24585312e+03 | 1.82531452e+03 -2.01997601e+03 1.24585312e+03 51 -9.10152902e+02 8.02334942e+02 -6.01083270e+02 | -9.10152902e+02 8.02334942e+02 -6.01083270e+02 52 9.97890163e+01 2.33780589e+02 -1.35680432e+02 | 9.97890163e+01 2.33780589e+02 -1.35680432e+02 53 5.82251481e+00 7.54124153e+00 8.28662034e+00 | 5.82251481e+00 7.54124153e+00 8.28662034e+00 54 -1.93993776e+01 3.11186939e+01 1.86501987e+01 | -1.93993776e+01 3.11186939e+01 1.86501987e+01 55 8.13646393e-01 9.40305932e+00 9.53373607e+00 | 8.13646393e-01 9.40305932e+00 9.53373607e+00 56 -1.19790793e+02 -2.24199304e+02 -2.07551399e+02 | -1.19790793e+02 -2.24199304e+02 -2.07551399e+02 57 1.31638005e+02 2.13879527e+02 2.03237256e+02 | 1.31638005e+02 2.13879527e+02 2.03237256e+02 58 1.77308844e+02 -3.27562893e+01 -2.19257594e+02 | 1.77308844e+02 -3.27562893e+01 -2.19257594e+02 59 1.42224597e+02 -5.47701398e+00 2.96776386e+02 | 1.42224597e+02 -5.47701398e+00 2.96776386e+02 60 -3.09257138e+00 1.24489069e+01 1.44968505e+01 | -3.09257138e+00 1.24489069e+01 1.44968505e+01 61 -8.18500553e-01 1.44051085e+00 1.08436085e+00 | -8.18500553e-01 1.44051085e+00 1.08436085e+00 62 1.01208849e+03 -7.30051974e+02 6.93312613e+02 | 1.01208849e+03 -7.30051974e+02 6.93312613e+02 63 8.65776038e-01 3.70893161e-02 8.85104513e-01 | 8.65776038e-01 3.70893161e-02 8.85104513e-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.