Model Extended KIM ID = === Verification check vc-permutation-symmetry start (2022-08-03 17:30:21) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 Supported species : Cr Fe H 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 = [38, 55, 35, 16, 32, 44, 25, 21, 56, 14, 19, 63, 24, 20, 9, 62, 3, 50, 39, 10, 13, 7, 36, 30, 12, 6, 33, 60, 40, 31, 23, 29, 4, 26, 37, 2, 22, 34, 0, 18, 28, 49, 51, 58, 5, 47, 59, 45, 61, 41, 17, 42, 57, 54, 53, 1, 8, 52, 43, 46, 27, 48, 15, 11] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 65.80384217713373 V(r_1,...,r_N) = 65.80384217713377 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.77241272e+00 -1.71893897e+00 -2.49540383e+00 | -2.77241272e+00 -1.71893897e+00 -2.49540383e+00 1 -7.89390311e+00 -2.34012456e+01 1.82054855e+01 | -7.89390311e+00 -2.34012456e+01 1.82054855e+01 2 -1.51650323e+00 8.73715588e+00 -2.98393288e+01 | -1.51650323e+00 8.73715588e+00 -2.98393288e+01 3 1.25300860e+01 1.53632011e+01 1.39839341e+01 | 1.25300860e+01 1.53632011e+01 1.39839341e+01 4 -4.35801058e+00 -2.76498418e+00 -1.55143957e+00 | -4.35801058e+00 -2.76498418e+00 -1.55143957e+00 5 -1.30090143e+00 5.65947807e+00 -4.10705648e+00 | -1.30090143e+00 5.65947807e+00 -4.10705648e+00 6 -1.10268976e+00 -1.60312215e+00 -1.52371700e+00 | -1.10268976e+00 -1.60312215e+00 -1.52371700e+00 7 -2.23216058e+01 6.03197846e+01 -3.53738243e+01 | -2.23216058e+01 6.03197846e+01 -3.53738243e+01 8 -3.30766072e+00 -2.01324206e-01 -2.67639812e+00 | -3.30766072e+00 -2.01324206e-01 -2.67639812e+00 9 7.26281498e-01 2.15215690e+00 2.43711331e+00 | 7.26281498e-01 2.15215690e+00 2.43711331e+00 10 -6.32209426e+00 -1.23500537e+01 -8.44161049e+00 | -6.32209426e+00 -1.23500537e+01 -8.44161049e+00 11 5.72401176e+00 1.25273153e+01 8.29119947e+00 | 5.72401176e+00 1.25273153e+01 8.29119947e+00 12 -1.69894867e+01 -1.23607889e+01 -1.20747878e+01 | -1.69894867e+01 -1.23607889e+01 -1.20747878e+01 13 1.90379889e+01 1.02666328e+01 1.38873282e+01 | 1.90379889e+01 1.02666328e+01 1.38873282e+01 14 -2.07059024e+01 -1.12076126e+01 -1.59512401e+01 | -2.07059024e+01 -1.12076126e+01 -1.59512401e+01 15 2.49132777e+01 1.62927589e+01 1.15842224e+01 | 2.49132777e+01 1.62927589e+01 1.15842224e+01 16 -2.00257125e+01 -7.18412258e+00 -1.92127988e+01 | -2.00257125e+01 -7.18412258e+00 -1.92127988e+01 17 2.02724390e+01 5.19069170e+00 2.18887635e+01 | 2.02724390e+01 5.19069170e+00 2.18887635e+01 18 5.07262899e-01 5.75994205e-01 -8.11327494e-01 | 5.07262899e-01 5.75994205e-01 -8.11327494e-01 19 -4.14756285e+01 2.51493682e+01 -2.76079738e+01 | -4.14756285e+01 2.51493682e+01 -2.76079738e+01 20 -1.40206411e+01 -8.51975403e+00 -1.13904333e+01 | -1.40206411e+01 -8.51975403e+00 -1.13904333e+01 21 1.70108215e+01 1.51207145e+01 4.85442490e+00 | 1.70108215e+01 1.51207145e+01 4.85442490e+00 22 -2.93855766e+00 -7.52104166e+00 -1.08014542e+01 | -2.93855766e+00 -7.52104166e+00 -1.08014542e+01 23 4.30381162e+00 6.46044522e+00 1.07216331e+01 | 4.30381162e+00 6.46044522e+00 1.07216331e+01 24 -1.13132405e+00 1.23847216e-01 1.89588624e-01 | -1.13132405e+00 1.23847216e-01 1.89588624e-01 25 -1.28711221e+01 1.46422811e+01 -1.06776718e+01 | -1.28711221e+01 1.46422811e+01 -1.06776718e+01 26 -3.09846228e+00 -1.62299381e+00 -7.84032531e-01 | -3.09846228e+00 -1.62299381e+00 -7.84032531e-01 27 2.04348694e+00 2.42911351e-01 1.98204273e+00 | 2.04348694e+00 2.42911351e-01 1.98204273e+00 28 7.41603601e+00 -2.10177258e+01 8.11372591e+00 | 7.41603601e+00 -2.10177258e+01 8.11372591e+00 29 5.46060733e+00 7.10897909e+00 4.11012248e+00 | 5.46060733e+00 7.10897909e+00 4.11012248e+00 30 4.05044038e+01 -2.51011920e+01 2.54138637e+01 | 4.05044038e+01 -2.51011920e+01 2.54138637e+01 31 -2.50629770e+01 7.32260698e-01 -1.36746431e+01 | -2.50629770e+01 7.32260698e-01 -1.36746431e+01 32 -6.72586342e+00 -3.50376404e+00 -8.25734819e+00 | -6.72586342e+00 -3.50376404e+00 -8.25734819e+00 33 6.77554782e+00 3.10742952e+00 8.92333832e+00 | 6.77554782e+00 3.10742952e+00 8.92333832e+00 34 2.72830481e+01 -6.20787960e+01 3.50240651e+01 | 2.72830481e+01 -6.20787960e+01 3.50240651e+01 35 -1.85883156e+00 -2.16024294e+00 2.37318100e+00 | -1.85883156e+00 -2.16024294e+00 2.37318100e+00 36 5.63723859e-01 7.16588513e-01 -1.44229471e-01 | 5.63723859e-01 7.16588513e-01 -1.44229471e-01 37 -1.50724332e+01 -2.88489288e+01 1.41398421e+01 | -1.50724332e+01 -2.88489288e+01 1.41398421e+01 38 -2.63139767e+00 -3.66506042e+00 -4.01408518e+00 | -2.63139767e+00 -3.66506042e+00 -4.01408518e+00 39 -1.20032183e+01 -1.09584581e+01 1.19153931e+01 | -1.20032183e+01 -1.09584581e+01 1.19153931e+01 40 1.12959996e+00 -5.85097075e+00 1.06493503e+01 | 1.12959996e+00 -5.85097075e+00 1.06493503e+01 41 -2.14597009e+01 3.44537943e+01 -1.85731318e+01 | -2.14597009e+01 3.44537943e+01 -1.85731318e+01 42 -4.65002075e+01 -4.58780819e+01 -4.08836844e+01 | -4.65002075e+01 -4.58780819e+01 -4.08836844e+01 43 4.40065323e+01 4.84905410e+01 4.21138268e+01 | 4.40065323e+01 4.84905410e+01 4.21138268e+01 44 2.10216863e+01 -3.43994665e+01 1.74110333e+01 | 2.10216863e+01 -3.43994665e+01 1.74110333e+01 45 -6.34087569e-01 8.74344420e-01 -6.63539468e-01 | -6.34087569e-01 8.74344420e-01 -6.63539468e-01 46 1.44059021e+01 2.81766591e+01 -1.49165824e+01 | 1.44059021e+01 2.81766591e+01 -1.49165824e+01 47 7.03727564e-01 7.62084881e-01 -1.06430540e+00 | 7.03727564e-01 7.62084881e-01 -1.06430540e+00 48 -4.41929273e+00 2.54705766e+00 3.22532999e+00 | -4.41929273e+00 2.54705766e+00 3.22532999e+00 49 -7.23604920e+00 -2.11130927e+00 4.54467762e+00 | -7.23604920e+00 -2.11130927e+00 4.54467762e+00 50 -1.47582704e+00 -1.16637321e+01 -1.71853836e+01 | -1.47582704e+00 -1.16637321e+01 -1.71853836e+01 51 9.42715808e+00 1.20173257e+01 1.20759243e+01 | 9.42715808e+00 1.20173257e+01 1.20759243e+01 52 1.55682664e+01 1.52941381e+01 -1.01533100e+01 | 1.55682664e+01 1.52941381e+01 -1.01533100e+01 53 -7.39163879e-02 -6.65300739e-01 6.67666732e-02 | -7.39163879e-02 -6.65300739e-01 6.67666732e-02 54 -1.93840122e+00 -2.05151994e+00 -1.43564253e+00 | -1.93840122e+00 -2.05151994e+00 -1.43564253e+00 55 2.47338455e+00 1.36841805e+00 9.07957741e-01 | 2.47338455e+00 1.36841805e+00 9.07957741e-01 56 2.27675713e+00 -1.96609667e+00 2.53882942e+00 | 2.27675713e+00 -1.96609667e+00 2.53882942e+00 57 1.73537366e+01 -3.23509480e+01 -3.79083248e+01 | 1.73537366e+01 -3.23509480e+01 -3.79083248e+01 58 2.60584411e+01 -1.09327312e+00 1.68213287e+01 | 2.60584411e+01 -1.09327312e+00 1.68213287e+01 59 -1.19450260e+00 -1.25840238e+00 -4.63786414e-02 | -1.19450260e+00 -1.25840238e+00 -4.63786414e-02 60 -1.20539172e+01 -7.44485422e+00 -1.74865268e+01 | -1.20539172e+01 -7.44485422e+00 -1.74865268e+01 61 1.23539718e+01 7.81298914e+00 1.74499951e+01 | 1.23539718e+01 7.81298914e+00 1.74499951e+01 62 -1.82564298e+01 3.18431464e+01 3.53301375e+01 | -1.82564298e+01 3.18431464e+01 3.53301375e+01 63 8.97673626e-01 3.93612351e-01 5.53189269e-01 | 8.97673626e-01 3.93612351e-01 5.53189269e-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 = [26, 27, 40, 7, 63, 23, 38, 3, 57, 42, 36, 24, 34, 53, 37, 30, 50, 46, 55, 35, 61, 39, 32, 5, 11, 28, 0, 1, 25, 51, 15, 41, 22, 60, 12, 19, 10, 14, 6, 21, 2, 31, 9, 45, 49, 43, 17, 56, 54, 44, 16, 29, 59, 13, 48, 18, 47, 8, 62, 52, 33, 20, 58, 4] 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)) = 218.67457783688715 V(r_1,...,r_N) = 218.67457783688687 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 -1.02824174e+01 -2.58134485e+00 -1.10965776e+01 | -1.02824174e+01 -2.58134485e+00 -1.10965776e+01 1 5.58187356e-01 1.13378898e+01 2.40358380e+00 | 5.58187356e-01 1.13378898e+01 2.40358380e+00 2 -7.99766035e-01 -1.30110076e+00 -2.84071346e+00 | -7.99766035e-01 -1.30110076e+00 -2.84071346e+00 3 -3.84011876e-01 3.93984437e+00 -2.90905363e+00 | -3.84011876e-01 3.93984437e+00 -2.90905363e+00 4 9.65997441e+00 -8.10431561e+00 1.05230458e+01 | 9.65997441e+00 -8.10431561e+00 1.05230458e+01 5 -1.01937247e+01 -5.05739519e+00 1.60988573e+00 | -1.01937247e+01 -5.05739519e+00 1.60988573e+00 6 9.66032240e-02 -5.11577073e-01 -4.73494420e-01 | 9.66032240e-02 -5.11577073e-01 -4.73494420e-01 7 -1.26422351e+01 6.66976817e+01 -8.17878674e+01 | -1.26422351e+01 6.66976817e+01 -8.17878674e+01 8 -2.01078456e-01 1.11767059e+00 1.24923845e+00 | -2.01078456e-01 1.11767059e+00 1.24923845e+00 9 -6.38039675e+00 6.50857699e+00 -2.23491375e+00 | -6.38039675e+00 6.50857699e+00 -2.23491375e+00 10 8.24129983e-01 4.41509754e+00 -3.61612556e+00 | 8.24129983e-01 4.41509754e+00 -3.61612556e+00 11 -8.08965662e-01 4.05027409e-01 1.13891176e+00 | -8.08965662e-01 4.05027409e-01 1.13891176e+00 12 3.82925494e+00 -9.57599724e+00 6.66655734e+00 | 3.82925494e+00 -9.57599724e+00 6.66655734e+00 13 -2.42917813e-01 -1.11130561e-01 -1.20992915e+00 | -2.42917813e-01 -1.11130561e-01 -1.20992915e+00 14 1.59014186e+01 -2.65044195e+00 -1.21437989e+01 | 1.59014186e+01 -2.65044195e+00 -1.21437989e+01 15 -7.92216464e+00 1.30003694e+00 -2.18711106e+00 | -7.92216464e+00 1.30003694e+00 -2.18711106e+00 16 -9.59363560e+00 -4.16431918e+00 -7.00864361e+00 | -9.59363560e+00 -4.16431918e+00 -7.00864361e+00 17 -4.03973319e+01 1.29254066e+01 -2.80931710e+01 | -4.03973319e+01 1.29254066e+01 -2.80931710e+01 18 3.58061682e-01 -1.28475901e+00 1.42369684e+00 | 3.58061682e-01 -1.28475901e+00 1.42369684e+00 19 -1.50415932e+01 2.08381187e+01 -1.72753387e+01 | -1.50415932e+01 2.08381187e+01 -1.72753387e+01 20 4.15434363e+01 -1.04137813e+01 3.30433988e+01 | 4.15434363e+01 -1.04137813e+01 3.30433988e+01 21 -2.00419818e+01 -2.54568092e+01 1.27916328e+01 | -2.00419818e+01 -2.54568092e+01 1.27916328e+01 22 6.02118615e-01 -1.47255361e+00 -2.21833937e-02 | 6.02118615e-01 -1.47255361e+00 -2.21833937e-02 23 -3.96585000e+01 3.41723560e+01 -3.10354802e+01 | -3.96585000e+01 3.41723560e+01 -3.10354802e+01 24 -3.92632220e+00 -2.92535687e-01 -1.14220230e+00 | -3.92632220e+00 -2.92535687e-01 -1.14220230e+00 25 3.23235302e+01 7.06964802e+01 -1.42747395e+02 | 3.23235302e+01 7.06964802e+01 -1.42747395e+02 26 -6.13565536e+01 -5.70857856e+01 -4.03889815e+01 | -6.13565536e+01 -5.70857856e+01 -4.03889815e+01 27 6.06486535e+01 5.66594658e+01 4.13170077e+01 | 6.06486535e+01 5.66594658e+01 4.13170077e+01 28 -2.96903954e+01 -7.10635500e+01 1.46737509e+02 | -2.96903954e+01 -7.10635500e+01 1.46737509e+02 29 4.25543912e+00 -4.87810885e+00 -4.39064989e+00 | 4.25543912e+00 -4.87810885e+00 -4.39064989e+00 30 4.30281431e+01 1.15542413e+01 7.71981198e+00 | 4.30281431e+01 1.15542413e+01 7.71981198e+00 31 -7.00478107e+01 9.67841745e+01 -8.80722036e+01 | -7.00478107e+01 9.67841745e+01 -8.80722036e+01 32 5.63043721e-01 1.39940350e-01 -1.94826469e+00 | 5.63043721e-01 1.39940350e-01 -1.94826469e+00 33 2.00124221e+01 -2.78387086e+01 -2.55442990e+01 | 2.00124221e+01 -2.78387086e+01 -2.55442990e+01 34 3.40205960e+00 -6.05672911e+01 8.92963019e+01 | 3.40205960e+00 -6.05672911e+01 8.92963019e+01 35 -1.84681798e+01 3.79635319e+01 -3.11334993e+01 | -1.84681798e+01 3.79635319e+01 -3.11334993e+01 36 -5.55329192e+01 -4.72186634e+01 3.75449679e-01 | -5.55329192e+01 -4.72186634e+01 3.75449679e-01 37 5.12902575e+01 4.30774681e+01 2.86512284e+00 | 5.12902575e+01 4.30774681e+01 2.86512284e+00 38 -2.61753663e+01 2.37989684e+01 2.12091415e+01 | -2.61753663e+01 2.37989684e+01 2.12091415e+01 39 -2.74475147e+00 -2.05067848e+01 1.69566970e+01 | -2.74475147e+00 -2.05067848e+01 1.69566970e+01 40 -5.85095123e+00 -5.01049784e+00 -1.52128575e+00 | -5.85095123e+00 -5.01049784e+00 -1.52128575e+00 41 1.28957930e+01 1.13966830e+00 1.00780110e+01 | 1.28957930e+01 1.13966830e+00 1.00780110e+01 42 -2.69594125e+00 -1.61537310e+01 -8.21996870e+00 | -2.69594125e+00 -1.61537310e+01 -8.21996870e+00 43 1.01572229e+01 1.58115858e+01 1.18170975e+01 | 1.01572229e+01 1.58115858e+01 1.18170975e+01 44 -3.30675733e+00 -1.37795539e+01 -2.36871506e+00 | -3.30675733e+00 -1.37795539e+01 -2.36871506e+00 45 2.11675584e+00 1.48853256e+01 1.02329617e+00 | 2.11675584e+00 1.48853256e+01 1.02329617e+00 46 2.46068405e+01 -3.50206957e+01 2.43905680e+01 | 2.46068405e+01 -3.50206957e+01 2.43905680e+01 47 -5.76380823e+01 -6.19145094e+01 9.58460647e+01 | -5.76380823e+01 -6.19145094e+01 9.58460647e+01 48 -2.59629980e+00 -1.99290172e+00 -4.98597846e+00 | -2.59629980e+00 -1.99290172e+00 -4.98597846e+00 49 4.38390234e+00 1.93614730e+00 3.47985751e+00 | 4.38390234e+00 1.93614730e+00 3.47985751e+00 50 2.53840404e+01 -3.74904804e+01 2.11980987e+01 | 2.53840404e+01 -3.74904804e+01 2.11980987e+01 51 1.38576268e+01 2.22277349e+00 7.81641457e+00 | 1.38576268e+01 2.22277349e+00 7.81641457e+00 52 9.33653425e+00 2.59010264e+01 -1.08565042e+01 | 9.33653425e+00 2.59010264e+01 -1.08565042e+01 53 -3.77959964e+01 -2.49254551e+01 2.61710972e+01 | -3.77959964e+01 -2.49254551e+01 2.61710972e+01 54 6.77859447e-01 -3.25765177e-01 -7.32902948e-01 | 6.77859447e-01 -3.25765177e-01 -7.32902948e-01 55 3.88370728e-01 -4.69659096e-01 -5.54851576e-01 | 3.88370728e-01 -4.69659096e-01 -5.54851576e-01 56 -6.37457408e+00 -9.59579132e+00 -1.18601846e+01 | -6.37457408e+00 -9.59579132e+00 -1.18601846e+01 57 2.91013515e+01 -2.51790879e+01 -2.33646402e+01 | 2.91013515e+01 -2.51790879e+01 -2.33646402e+01 58 6.55056608e+01 -9.26130738e+01 9.23036390e+01 | 6.55056608e+01 -9.26130738e+01 9.23036390e+01 59 -1.47234802e+00 6.34728169e-01 -9.29847464e-01 | -1.47234802e+00 6.34728169e-01 -9.29847464e-01 60 5.60443737e+01 6.19273348e+01 -9.60515878e+01 | 5.60443737e+01 6.19273348e+01 -9.60515878e+01 61 -1.65827319e+00 -1.45289573e+00 1.84780553e-01 | -1.65827319e+00 -1.45289573e+00 1.84780553e-01 62 1.77337007e+01 6.01998895e+01 1.01768682e+01 | 1.77337007e+01 6.01998895e+01 1.01768682e+01 63 8.35476270e-01 -9.29404834e-01 -1.06442257e+00 | 8.35476270e-01 -9.29404834e-01 -1.06442257e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = H (Configuration in file "config-H.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [6, 21, 26, 60, 51, 20, 0, 41, 49, 12, 19, 45, 9, 22, 23, 24, 39, 37, 54, 10, 5, 1, 13, 14, 15, 53, 2, 46, 48, 40, 34, 50, 62, 42, 30, 61, 59, 17, 55, 16, 29, 7, 33, 44, 43, 11, 27, 57, 28, 8, 31, 4, 63, 25, 18, 38, 58, 47, 56, 36, 3, 35, 32, 52] 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)) = -9.064319294237318 V(r_1,...,r_N) = -9.064319294237318 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 -3.17104731e-01 -4.19457145e-01 -2.20110490e-01 | -3.17104731e-01 -4.19457145e-01 -2.20110490e-01 1 4.65180450e-01 6.65479981e-01 3.61690100e-01 | 4.65180450e-01 6.65479981e-01 3.61690100e-01 2 7.70709693e-03 7.68144315e-03 1.87176525e-01 | 7.70709693e-03 7.68144315e-03 1.87176525e-01 3 5.31081735e-02 -1.02828427e-01 7.36266486e-02 | 5.31081735e-02 -1.02828427e-01 7.36266486e-02 4 -4.28512548e-02 7.29426948e-02 -6.62717465e-02 | -4.28512548e-02 7.29426948e-02 -6.62717465e-02 5 8.46595021e-01 -1.45860464e-01 -3.63985394e-01 | 8.46595021e-01 -1.45860464e-01 -3.63985394e-01 6 2.23330976e-01 -3.03812008e-02 1.26736970e-02 | 2.23330976e-01 -3.03812008e-02 1.26736970e-02 7 4.94640979e-01 -3.35179389e-01 -5.45693647e-01 | 4.94640979e-01 -3.35179389e-01 -5.45693647e-01 8 8.97671973e-02 1.89619921e-01 1.68690238e-01 | 8.97671973e-02 1.89619921e-01 1.68690238e-01 9 5.04766529e-01 -5.54413380e-01 -8.06492536e-01 | 5.04766529e-01 -5.54413380e-01 -8.06492536e-01 10 -1.85260346e-01 1.30910045e-01 3.57563090e-01 | -1.85260346e-01 1.30910045e-01 3.57563090e-01 11 -1.24658835e-01 -1.31912610e-01 -2.25732760e-01 | -1.24658835e-01 -1.31912610e-01 -2.25732760e-01 12 4.06295215e-03 2.52035692e-01 1.44655818e-01 | 4.06295215e-03 2.52035692e-01 1.44655818e-01 13 -2.58305468e-01 4.98411464e-03 -4.07027458e-02 | -2.58305468e-01 4.98411464e-03 -4.07027458e-02 14 -9.88451974e-01 2.32383477e-02 3.31434979e-01 | -9.88451974e-01 2.32383477e-02 3.31434979e-01 15 4.74925681e-01 6.91456346e-01 4.51417308e-01 | 4.74925681e-01 6.91456346e-01 4.51417308e-01 16 2.12608393e-02 5.01193449e-02 1.26319178e-01 | 2.12608393e-02 5.01193449e-02 1.26319178e-01 17 4.92438947e-03 6.19180600e-02 1.21055401e-01 | 4.92438947e-03 6.19180600e-02 1.21055401e-01 18 4.81981350e-03 3.83938066e-03 2.21282156e-02 | 4.81981350e-03 3.83938066e-03 2.21282156e-02 19 9.69308660e-02 -1.04664645e-01 1.22103657e-01 | 9.69308660e-02 -1.04664645e-01 1.22103657e-01 20 -1.18854054e-01 1.92051907e-01 5.76677756e-02 | -1.18854054e-01 1.92051907e-01 5.76677756e-02 21 2.73792974e+00 -1.11674668e+00 -5.10702606e-01 | 2.73792974e+00 -1.11674668e+00 -5.10702606e-01 22 3.56884385e-01 -1.30518973e-01 2.40518489e-02 | 3.56884385e-01 -1.30518973e-01 2.40518489e-02 23 -3.35900211e-01 7.36619402e-02 -2.47496281e-01 | -3.35900211e-01 7.36619402e-02 -2.47496281e-01 24 1.07759137e-01 -8.32585624e-02 3.69011629e-01 | 1.07759137e-01 -8.32585624e-02 3.69011629e-01 25 -7.66028074e-01 2.49453520e-01 -4.97981619e-01 | -7.66028074e-01 2.49453520e-01 -4.97981619e-01 26 -7.14357379e-01 -5.86832766e-01 -2.05091745e-01 | -7.14357379e-01 -5.86832766e-01 -2.05091745e-01 27 6.28920605e-01 2.67482087e-01 4.89578966e-01 | 6.28920605e-01 2.67482087e-01 4.89578966e-01 28 6.02148276e-01 -1.82329314e-01 4.82613589e-01 | 6.02148276e-01 -1.82329314e-01 4.82613589e-01 29 -1.73272773e-01 -1.20615853e-01 -2.21917392e-01 | -1.73272773e-01 -1.20615853e-01 -2.21917392e-01 30 -1.14014618e-01 3.20846651e-03 1.67546608e-01 | -1.14014618e-01 3.20846651e-03 1.67546608e-01 31 -2.12193636e-01 -3.52247595e-01 2.40735933e-01 | -2.12193636e-01 -3.52247595e-01 2.40735933e-01 32 -1.02658348e+00 -2.98759674e-01 -2.12149945e-01 | -1.02658348e+00 -2.98759674e-01 -2.12149945e-01 33 1.15697098e+00 6.64425786e-01 5.68492839e-01 | 1.15697098e+00 6.64425786e-01 5.68492839e-01 34 -8.29636450e-01 5.43515324e-02 2.44581169e-01 | -8.29636450e-01 5.43515324e-02 2.44581169e-01 35 2.14084231e-01 -4.73343378e-01 -4.09576651e-01 | 2.14084231e-01 -4.73343378e-01 -4.09576651e-01 36 -1.21330015e-01 3.23521965e-01 1.01261814e-02 | -1.21330015e-01 3.23521965e-01 1.01261814e-02 37 4.14959255e-02 -3.84266782e-02 -2.99650495e-01 | 4.14959255e-02 -3.84266782e-02 -2.99650495e-01 38 2.37328337e-01 -2.59823494e-01 -3.20612616e-01 | 2.37328337e-01 -2.59823494e-01 -3.20612616e-01 39 1.08499061e-01 -2.03165041e-02 -1.23719318e-01 | 1.08499061e-01 -2.03165041e-02 -1.23719318e-01 40 -2.39838713e-01 1.43081805e-01 -2.21355478e-01 | -2.39838713e-01 1.43081805e-01 -2.21355478e-01 41 2.71982312e-01 2.30008546e-01 2.41337945e-01 | 2.71982312e-01 2.30008546e-01 2.41337945e-01 42 -4.23463689e-01 -6.31124007e-01 -7.27683190e-01 | -4.23463689e-01 -6.31124007e-01 -7.27683190e-01 43 4.03636193e-01 2.62526177e-01 5.95328463e-01 | 4.03636193e-01 2.62526177e-01 5.95328463e-01 44 -2.39033587e-01 -3.03164238e-01 -1.69746305e-01 | -2.39033587e-01 -3.03164238e-01 -1.69746305e-01 45 8.50823519e-02 4.67209934e-01 -3.02156708e-02 | 8.50823519e-02 4.67209934e-01 -3.02156708e-02 46 -6.98677683e-02 5.02246238e-02 7.83846985e-02 | -6.98677683e-02 5.02246238e-02 7.83846985e-02 47 6.43034272e-02 5.04885777e-02 -3.01668171e-01 | 6.43034272e-02 5.04885777e-02 -3.01668171e-01 48 -1.45671400e-01 2.34049807e-01 4.39693028e-01 | -1.45671400e-01 2.34049807e-01 4.39693028e-01 49 1.54651824e-01 -2.22333229e-01 8.56907144e-02 | 1.54651824e-01 -2.22333229e-01 8.56907144e-02 50 -2.26884025e+00 9.08976514e-01 6.48466539e-01 | -2.26884025e+00 9.08976514e-01 6.48466539e-01 51 -1.45108294e-02 -2.05283642e-01 -7.08011042e-01 | -1.45108294e-02 -2.05283642e-01 -7.08011042e-01 52 -1.01412352e-01 7.19987699e-01 4.62505664e-01 | -1.01412352e-01 7.19987699e-01 4.62505664e-01 53 4.53734808e-02 1.16509554e-01 -3.26479657e-01 | 4.53734808e-02 1.16509554e-01 -3.26479657e-01 54 -5.21304640e+00 -1.00240839e+00 -5.82056139e-01 | -5.21304640e+00 -1.00240839e+00 -5.82056139e-01 55 5.23893191e+00 9.66362382e-01 5.28324580e-01 | 5.23893191e+00 9.66362382e-01 5.28324580e-01 56 -9.39829730e-01 -2.66738956e-01 -6.72608194e-01 | -9.39829730e-01 -2.66738956e-01 -6.72608194e-01 57 7.08355608e-01 -3.50251911e-01 8.92942320e-01 | 7.08355608e-01 -3.50251911e-01 8.92942320e-01 58 -1.55269082e-01 1.01489969e+00 -3.19012677e-01 | -1.55269082e-01 1.01489969e+00 -3.19012677e-01 59 -8.51390429e-02 -2.34841902e-01 5.51972269e-02 | -8.51390429e-02 -2.34841902e-01 5.51972269e-02 60 -2.87067602e-01 1.18077450e-01 9.15828149e-02 | -2.87067602e-01 1.18077450e-01 9.15828149e-02 61 -1.02395332e-01 7.44047676e-02 -1.60007709e-01 | -1.02395332e-01 7.44047676e-02 -1.60007709e-01 62 2.90307644e-01 -4.48301307e-01 5.39037898e-01 | 2.90307644e-01 -4.48301307e-01 5.39037898e-01 63 -1.32477326e-01 -1.86825789e-01 -2.56701065e-01 | -1.32477326e-01 -1.86825789e-01 -2.56701065e-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 = [21, 37, 20, 56, 24, 33, 58, 54, 28, 11, 47, 9, 41, 14, 13, 48, 57, 49, 40, 60, 2, 0, 39, 30, 4, 26, 25, 55, 8, 46, 23, 53, 51, 5, 43, 44, 59, 1, 45, 22, 18, 12, 61, 34, 35, 38, 29, 10, 15, 17, 62, 32, 63, 31, 7, 27, 3, 16, 6, 36, 19, 42, 50, 52] 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)) = -85.9514199844265 V(r_1,...,r_N) = -85.95141998442641 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.25828587e+00 -1.24516790e+00 -1.94971769e+00 | -2.25828587e+00 -1.24516790e+00 -1.94971769e+00 1 1.95353675e+00 -2.73088779e+00 -1.93506067e+00 | 1.95353675e+00 -2.73088779e+00 -1.93506067e+00 2 4.94905172e+00 2.61344123e+00 -3.78338124e+00 | 4.94905172e+00 2.61344123e+00 -3.78338124e+00 3 -7.20020887e+00 1.08886065e+01 -5.61049108e+00 | -7.20020887e+00 1.08886065e+01 -5.61049108e+00 4 1.44180127e-01 1.18370710e+00 2.06239380e-01 | 1.44180127e-01 1.18370710e+00 2.06239380e-01 5 7.77152224e+00 -6.32955683e+00 -4.04332586e+00 | 7.77152224e+00 -6.32955683e+00 -4.04332586e+00 6 -3.18971180e+00 2.79776828e+00 9.70375833e+00 | -3.18971180e+00 2.79776828e+00 9.70375833e+00 7 -1.17485032e+01 -1.51393587e+01 2.47026055e+01 | -1.17485032e+01 -1.51393587e+01 2.47026055e+01 8 -1.67064299e+01 -9.84054338e+00 -9.19052613e+00 | -1.67064299e+01 -9.84054338e+00 -9.19052613e+00 9 1.58288066e+01 1.18560131e+01 9.89925325e+00 | 1.58288066e+01 1.18560131e+01 9.89925325e+00 10 -1.21877213e+00 7.44738359e-02 7.89917428e-01 | -1.21877213e+00 7.44738359e-02 7.89917428e-01 11 -9.68681721e-01 -2.63092388e-01 8.48238048e-01 | -9.68681721e-01 -2.63092388e-01 8.48238048e-01 12 4.40686128e-02 5.24014800e-01 1.39437011e+00 | 4.40686128e-02 5.24014800e-01 1.39437011e+00 13 -5.94088635e-01 -3.05730207e-01 -8.77022140e-01 | -5.94088635e-01 -3.05730207e-01 -8.77022140e-01 14 5.77337470e+00 -1.42467241e+01 8.29723848e+00 | 5.77337470e+00 -1.42467241e+01 8.29723848e+00 15 4.26966641e+00 -8.85180132e+00 -3.71438187e+00 | 4.26966641e+00 -8.85180132e+00 -3.71438187e+00 16 8.16598314e-01 -7.45135492e-01 8.39650091e-01 | 8.16598314e-01 -7.45135492e-01 8.39650091e-01 17 -2.00104361e+00 2.74808630e+00 -5.66625774e-01 | -2.00104361e+00 2.74808630e+00 -5.66625774e-01 18 -2.48978143e+00 -1.21869893e+00 -2.32967848e+00 | -2.48978143e+00 -1.21869893e+00 -2.32967848e+00 19 1.18163622e+00 6.28777303e-01 2.32831870e+00 | 1.18163622e+00 6.28777303e-01 2.32831870e+00 20 1.45627355e+01 1.30560250e+01 -2.38790044e+01 | 1.45627355e+01 1.30560250e+01 -2.38790044e+01 21 -4.77171458e+00 2.88859580e+00 -5.18753106e+00 | -4.77171458e+00 2.88859580e+00 -5.18753106e+00 22 1.17612334e+00 -7.20348493e-01 1.59720569e-01 | 1.17612334e+00 -7.20348493e-01 1.59720569e-01 23 -3.74335393e+00 9.01264800e+00 -7.71639242e+00 | -3.74335393e+00 9.01264800e+00 -7.71639242e+00 24 1.28117324e+00 1.07730142e+00 -1.99439947e+00 | 1.28117324e+00 1.07730142e+00 -1.99439947e+00 25 6.94034544e-01 1.08407042e+00 7.44352137e-01 | 6.94034544e-01 1.08407042e+00 7.44352137e-01 26 -9.46437488e+00 -4.94880352e+00 -9.97890173e+00 | -9.46437488e+00 -4.94880352e+00 -9.97890173e+00 27 9.12532188e+00 4.35920256e+00 1.09311049e+01 | 9.12532188e+00 4.35920256e+00 1.09311049e+01 28 2.07101906e+00 1.75179431e+00 -2.98265414e+00 | 2.07101906e+00 1.75179431e+00 -2.98265414e+00 29 -1.45364396e+00 -1.19400698e-01 6.25491082e-03 | -1.45364396e+00 -1.19400698e-01 6.25491082e-03 30 -2.50609892e-01 -4.23293864e+00 -6.36247453e+00 | -2.50609892e-01 -4.23293864e+00 -6.36247453e+00 31 2.02193070e+00 2.42482726e+00 8.24925155e+00 | 2.02193070e+00 2.42482726e+00 8.24925155e+00 32 2.92930123e-01 1.71397724e-01 -1.70206987e+00 | 2.92930123e-01 1.71397724e-01 -1.70206987e+00 33 7.37501603e-01 6.82010333e-01 -2.35562560e-01 | 7.37501603e-01 6.82010333e-01 -2.35562560e-01 34 -8.73949617e+00 5.47966490e+00 4.71901674e+00 | -8.73949617e+00 5.47966490e+00 4.71901674e+00 35 -8.30476862e+00 1.54171773e+01 -2.24278553e+01 | -8.30476862e+00 1.54171773e+01 -2.24278553e+01 36 4.19814722e-01 -9.81644135e-02 -7.36253133e-01 | 4.19814722e-01 -9.81644135e-02 -7.36253133e-01 37 4.93480537e-01 1.39248777e+00 -4.17616238e-01 | 4.93480537e-01 1.39248777e+00 -4.17616238e-01 38 -3.37994590e+00 -3.38181278e+00 -8.79749752e+00 | -3.37994590e+00 -3.38181278e+00 -8.79749752e+00 39 4.28871174e+00 4.36388828e+00 8.28034655e+00 | 4.28871174e+00 4.36388828e+00 8.28034655e+00 40 -2.79593741e+00 -2.40006891e+00 -4.03797673e+00 | -2.79593741e+00 -2.40006891e+00 -4.03797673e+00 41 -3.82578181e+00 4.65260890e+00 -5.14346466e+00 | -3.82578181e+00 4.65260890e+00 -5.14346466e+00 42 -9.91094106e-01 1.16817092e+00 -1.98348845e-01 | -9.91094106e-01 1.16817092e+00 -1.98348845e-01 43 9.02711383e+00 -7.15444924e+00 -8.35671567e+00 | 9.02711383e+00 -7.15444924e+00 -8.35671567e+00 44 5.38093077e+00 -3.56756245e-01 8.65449539e+00 | 5.38093077e+00 -3.56756245e-01 8.65449539e+00 45 -5.62548536e-01 6.28208197e-01 -6.23036465e-01 | -5.62548536e-01 6.28208197e-01 -6.23036465e-01 46 8.23771281e+00 -1.59219679e+01 2.34512301e+01 | 8.23771281e+00 -1.59219679e+01 2.34512301e+01 47 -6.17173585e-01 -1.03827873e+00 -3.36797442e-01 | -6.17173585e-01 -1.03827873e+00 -3.36797442e-01 48 1.05242057e+00 -1.52495467e-01 5.48199940e-01 | 1.05242057e+00 -1.52495467e-01 5.48199940e-01 49 -2.35945899e+00 1.20427454e+01 -1.07746285e+01 | -2.35945899e+00 1.20427454e+01 -1.07746285e+01 50 3.84516043e+00 -1.06507223e+01 7.16851221e+00 | 3.84516043e+00 -1.06507223e+01 7.16851221e+00 51 -6.24455490e+00 5.10086815e+00 -6.57875842e+00 | -6.24455490e+00 5.10086815e+00 -6.57875842e+00 52 5.84305778e+00 -1.43653945e+01 8.82363322e+00 | 5.84305778e+00 -1.43653945e+01 8.82363322e+00 53 -1.75301472e+00 -1.92583589e+00 1.87043531e+00 | -1.75301472e+00 -1.92583589e+00 1.87043531e+00 54 -9.75111431e-01 2.10565019e+00 7.28519793e-01 | -9.75111431e-01 2.10565019e+00 7.28519793e-01 55 6.96441522e-01 -1.19408565e+00 -1.17712322e+00 | 6.96441522e-01 -1.19408565e+00 -1.17712322e+00 56 -1.89736270e+00 4.09830241e+00 9.94370059e+00 | -1.89736270e+00 4.09830241e+00 9.94370059e+00 57 6.19803364e+00 -4.44473055e+00 -3.03237647e+00 | 6.19803364e+00 -4.44473055e+00 -3.03237647e+00 58 -6.11884091e+00 -5.91901967e+00 -2.36670020e+00 | -6.11884091e+00 -5.91901967e+00 -2.36670020e+00 59 4.72953605e+00 4.42806305e+00 2.29793188e+00 | 4.72953605e+00 4.42806305e+00 2.29793188e+00 60 -1.03243640e+01 5.49940933e+00 4.86183787e+00 | -1.03243640e+01 5.49940933e+00 4.86183787e+00 61 -1.08191128e-01 2.88736443e+00 1.71465463e+00 | -1.08191128e-01 2.88736443e+00 1.71465463e+00 62 -1.31914795e+00 -1.21593694e+00 4.27940953e+00 | -1.31914795e+00 -1.21593694e+00 4.27940953e+00 63 3.46837117e+00 2.07053720e+00 2.60215284e+00 | 3.46837117e+00 2.07053720e+00 2.60215284e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Cr Fe H Ni (Configuration in file "config-CrFeHNi.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [32, 55, 3, 2, 18, 63, 30, 38, 23, 16, 12, 60, 10, 61, 59, 33, 9, 52, 4, 41, 47, 35, 36, 8, 29, 46, 45, 58, 37, 24, 6, 49, 0, 15, 62, 21, 22, 28, 7, 51, 43, 19, 44, 40, 42, 26, 25, 20, 50, 31, 48, 39, 17, 54, 53, 1, 57, 56, 27, 14, 11, 13, 34, 5] 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)) = 23.717098042495785 V(r_1,...,r_N) = 23.717098042495895 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 1.05999935e+00 7.30874024e-01 7.99665533e-01 | 1.05999935e+00 7.30874024e-01 7.99665533e-01 1 -1.48658321e+00 1.12616071e+00 -2.89044612e+00 | -1.48658321e+00 1.12616071e+00 -2.89044612e+00 2 3.03517899e-02 -7.41045833e-01 4.69919488e-01 | 3.03517899e-02 -7.41045833e-01 4.69919488e-01 3 -6.36627404e+00 7.13817278e+00 -1.14249081e+00 | -6.36627404e+00 7.13817278e+00 -1.14249081e+00 4 -2.07236810e-01 -9.17589849e-01 2.64987874e+00 | -2.07236810e-01 -9.17589849e-01 2.64987874e+00 5 -8.24403414e+00 -8.28721696e+00 7.91726709e+00 | -8.24403414e+00 -8.28721696e+00 7.91726709e+00 6 9.37454634e-01 -5.31668613e-01 2.70215013e-01 | 9.37454634e-01 -5.31668613e-01 2.70215013e-01 7 -2.19620319e+00 4.20690455e+00 -1.12928784e+00 | -2.19620319e+00 4.20690455e+00 -1.12928784e+00 8 -5.72180527e-02 1.88087734e+00 1.09587070e+00 | -5.72180527e-02 1.88087734e+00 1.09587070e+00 9 -2.64256646e+00 -9.52861554e-01 2.52515209e+00 | -2.64256646e+00 -9.52861554e-01 2.52515209e+00 10 -4.63370107e-01 2.18636866e+00 1.22637163e-01 | -4.63370107e-01 2.18636866e+00 1.22637163e-01 11 7.60560666e+00 -9.54055812e+00 -3.48764037e+00 | 7.60560666e+00 -9.54055812e+00 -3.48764037e+00 12 -1.02567164e+00 1.27665164e+00 1.33695636e+00 | -1.02567164e+00 1.27665164e+00 1.33695636e+00 13 -5.24483815e-01 -2.02145983e-01 -4.41882911e-01 | -5.24483815e-01 -2.02145983e-01 -4.41882911e-01 14 1.52083183e+01 7.69779148e-01 -7.07939505e+00 | 1.52083183e+01 7.69779148e-01 -7.07939505e+00 15 -3.71599837e+00 6.24591590e+00 -1.76103627e+01 | -3.71599837e+00 6.24591590e+00 -1.76103627e+01 16 1.70026774e-01 3.44078622e-01 4.35692877e-01 | 1.70026774e-01 3.44078622e-01 4.35692877e-01 17 2.63149738e+01 7.35807766e-01 -2.36905492e+01 | 2.63149738e+01 7.35807766e-01 -2.36905492e+01 18 1.85645772e+00 9.17607808e-01 -2.00076652e+00 | 1.85645772e+00 9.17607808e-01 -2.00076652e+00 19 1.63271163e-01 -3.21796701e-01 1.22075116e+00 | 1.63271163e-01 -3.21796701e-01 1.22075116e+00 20 3.43178562e-01 6.22119351e-01 -3.78836135e-01 | 3.43178562e-01 6.22119351e-01 -3.78836135e-01 21 -1.46211550e+00 -1.92883603e+00 7.34740460e-01 | -1.46211550e+00 -1.92883603e+00 7.34740460e-01 22 -2.58642899e+01 -3.06010238e+00 2.81763130e+01 | -2.58642899e+01 -3.06010238e+00 2.81763130e+01 23 1.97581563e-01 -1.09464272e+00 -1.04903982e+00 | 1.97581563e-01 -1.09464272e+00 -1.04903982e+00 24 1.81196423e+00 2.71344599e+00 -1.28193284e+00 | 1.81196423e+00 2.71344599e+00 -1.28193284e+00 25 -1.17406756e+01 2.12337247e+00 4.77896329e-01 | -1.17406756e+01 2.12337247e+00 4.77896329e-01 26 -1.27923758e+01 -1.04802260e+01 -1.01935216e+01 | -1.27923758e+01 -1.04802260e+01 -1.01935216e+01 27 1.26113750e+01 1.13026803e+01 9.57313630e+00 | 1.26113750e+01 1.13026803e+01 9.57313630e+00 28 -4.28049818e+00 2.10510236e+00 1.99638107e+00 | -4.28049818e+00 2.10510236e+00 1.99638107e+00 29 7.11355606e+00 8.46340367e-01 1.34781911e+00 | 7.11355606e+00 8.46340367e-01 1.34781911e+00 30 2.26298154e+00 1.44824626e+00 -1.73615415e+00 | 2.26298154e+00 1.44824626e+00 -1.73615415e+00 31 -7.04628372e+01 4.29385629e+01 -4.91993843e+01 | -7.04628372e+01 4.29385629e+01 -4.91993843e+01 32 -2.09367288e+00 -6.30322744e+00 -4.01043984e+00 | -2.09367288e+00 -6.30322744e+00 -4.01043984e+00 33 -4.03873194e+01 -2.72847476e+01 4.71067016e+01 | -4.03873194e+01 -2.72847476e+01 4.71067016e+01 34 4.74508046e+01 3.05284255e+01 -4.25057099e+01 | 4.74508046e+01 3.05284255e+01 -4.25057099e+01 35 -1.16368247e-02 -1.39750577e-01 5.05061614e-01 | -1.16368247e-02 -1.39750577e-01 5.05061614e-01 36 -8.37163902e+00 -4.75678091e+00 -5.19316210e+00 | -8.37163902e+00 -4.75678091e+00 -5.19316210e+00 37 -3.71169253e+00 -6.38081030e+00 1.07929292e+01 | -3.71169253e+00 -6.38081030e+00 1.07929292e+01 38 -4.02743792e-01 -3.90163341e-01 4.03954245e-01 | -4.02743792e-01 -3.90163341e-01 4.03954245e-01 39 -7.82989594e+00 -3.47413443e+00 3.06430677e+00 | -7.82989594e+00 -3.47413443e+00 3.06430677e+00 40 2.83218046e+00 -5.60238712e-01 2.49797057e+00 | 2.83218046e+00 -5.60238712e-01 2.49797057e+00 41 6.46316018e-02 2.05800710e-01 1.21026956e-01 | 6.46316018e-02 2.05800710e-01 1.21026956e-01 42 4.41933030e+00 -9.71632065e+00 1.48097381e+01 | 4.41933030e+00 -9.71632065e+00 1.48097381e+01 43 6.00556638e-01 1.06983368e-01 -1.75406880e+00 | 6.00556638e-01 1.06983368e-01 -1.75406880e+00 44 -2.91288512e+00 -1.76280547e+01 -1.38941702e+01 | -2.91288512e+00 -1.76280547e+01 -1.38941702e+01 45 1.77731379e+00 1.90211510e+01 1.25128990e+01 | 1.77731379e+00 1.90211510e+01 1.25128990e+01 46 1.17027970e+01 1.34506933e+01 -7.96088162e+00 | 1.17027970e+01 1.34506933e+01 -7.96088162e+00 47 1.77096578e-02 5.53776741e-01 -1.08904269e+00 | 1.77096578e-02 5.53776741e-01 -1.08904269e+00 48 4.24516300e-01 -7.76877386e+00 -4.82435574e+00 | 4.24516300e-01 -7.76877386e+00 -4.82435574e+00 49 4.68627983e-01 8.65963683e+00 5.18050761e+00 | 4.68627983e-01 8.65963683e+00 5.18050761e+00 50 4.59679594e-01 -9.40900714e-01 3.67736794e-01 | 4.59679594e-01 -9.40900714e-01 3.67736794e-01 51 1.87069277e-01 -1.37498620e+00 3.01574194e-01 | 1.87069277e-01 -1.37498620e+00 3.01574194e-01 52 -8.05455130e+00 -1.56479957e+01 -1.24629476e+01 | -8.05455130e+00 -1.56479957e+01 -1.24629476e+01 53 1.13684719e+01 1.52371283e+01 1.14224813e+01 | 1.13684719e+01 1.52371283e+01 1.14224813e+01 54 -6.11372594e-01 -2.16395458e+00 -2.01782194e+00 | -6.11372594e-01 -2.16395458e+00 -2.01782194e+00 55 1.73835525e+00 8.11208583e-01 3.49874997e-02 | 1.73835525e+00 8.11208583e-01 3.49874997e-02 56 -2.69568494e+00 2.81177918e+00 7.90643434e-01 | -2.69568494e+00 2.81177918e+00 7.90643434e-01 57 9.47660850e+01 -2.33723819e+01 -7.41088441e+01 | 9.47660850e+01 -2.33723819e+01 -7.41088441e+01 58 6.59630855e+01 -4.26764983e+01 5.19856857e+01 | 6.59630855e+01 -4.26764983e+01 5.19856857e+01 59 -3.55182601e-01 -4.08676883e-01 1.97529289e-01 | -3.55182601e-01 -4.08676883e-01 1.97529289e-01 60 -1.20299478e+00 -2.15777178e+00 5.72957477e-01 | -1.20299478e+00 -2.15777178e+00 5.72957477e-01 61 -1.22547160e+00 2.62520662e+00 7.09623736e-01 | -1.22547160e+00 2.62520662e+00 7.09623736e-01 62 -8.94071736e+01 2.51259506e+01 6.86534462e+01 | -8.94071736e+01 2.51259506e+01 6.86534462e+01 63 8.78037067e-01 4.08049758e-01 -4.89187687e-02 | 8.78037067e-01 4.08049758e-01 -4.89187687e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- ========================================================================================================================= To pass this verification check the model must be invariant with respect to perumutation symmetry for all configurations it was able to compute. Grade: P Comment: Model energy has permutation symmetry for all configurations the model was able to compute. === Verification check vc-permutation-symmetry end (2022-08-03 17:30:26) ===