!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 Supported species : Fe O random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Fe | a0 = 3.6473073959350586 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 8.857017603071213e-01 8.857017603070474e-01 7.39409e-14 7.20846e-12 2 4.824925217060269e-03 4.824925216898687e-03 1.61582e-13 1.16685e-11 3 3.411664980183086e-02 3.411664980236335e-02 5.32484e-13 5.43832e-12 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -9.359459068802919e-01 -9.359459068804538e-01 1.61871e-13 1.38326e-11 2 1.079669061617801e+00 1.079669061618103e+00 3.01981e-13 3.56826e-11 3 1.102760405316739e+00 1.102760405317173e+00 4.33875e-13 5.01021e-12 ----------------------------------------------------------------------------------------------------- 3 Fe 1 1.397023892264460e+00 1.397023892262780e+00 1.67955e-12 1.71392e-11 2 8.384559570128451e-01 8.384559570134059e-01 5.60774e-13 2.50632e-11 3 -1.093556892276789e+00 -1.093556892275960e+00 8.29115e-13 1.26816e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 7.849642348195894e-01 7.849642348194272e-01 1.62204e-13 9.80160e-12 2 5.544707833851639e-01 5.544707833866587e-01 1.49480e-12 9.90108e-12 3 7.114588803968084e-01 7.114588803982848e-01 1.47637e-12 8.88178e-12 ----------------------------------------------------------------------------------------------------- 5 Fe 1 4.983973722076296e-01 4.983973722072793e-01 3.50275e-13 2.98517e-12 2 2.161712039708390e-01 2.161712039709755e-01 1.36502e-13 9.27636e-12 3 7.816621239057798e-01 7.816621239061602e-01 3.80362e-13 4.58049e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -1.019502117528833e+00 -1.019502117529069e+00 2.36478e-13 6.06626e-13 2 6.097843238419081e-01 6.097843238407453e-01 1.16274e-12 3.63576e-12 3 1.117685516246201e+00 1.117685516247990e+00 1.78835e-12 7.77090e-12 ----------------------------------------------------------------------------------------------------- 7 Fe 1 6.190853220138928e-01 6.190853220144961e-01 6.03295e-13 8.40161e-12 2 -2.465817873098351e+00 -2.465817873099551e+00 1.19993e-12 2.93365e-12 3 -3.768408762047759e+00 -3.768408762058313e+00 1.05547e-11 2.66223e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -2.776338230696207e+00 -2.776338230694877e+00 1.33005e-12 3.20184e-11 2 -2.169386854795010e+00 -2.169386854791843e+00 3.16680e-12 1.66419e-10 * 3 -9.409032236251733e-01 -9.409032236259757e-01 8.02358e-13 5.98432e-12 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -8.718253390203239e-01 -8.718253390225735e-01 2.24964e-12 3.33700e-12 2 -2.957542919622041e+00 -2.957542919625210e+00 3.16902e-12 2.77423e-12 3 -2.756419104501811e+00 -2.756419104503339e+00 1.52811e-12 2.62994e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -8.628426417964228e-01 -8.628426417969923e-01 5.69544e-13 5.45397e-12 2 1.786494340413214e+00 1.786494340414143e+00 9.29035e-13 1.55875e-11 3 -1.711025513283385e+00 -1.711025513285643e+00 2.25819e-12 1.23016e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 2.705080320268895e-02 2.705080320923526e-02 6.54630e-12 1.02976e-12 2 -2.234428438528801e+00 -2.234428438518381e+00 1.04197e-11 4.18985e-11 3 2.522395601163253e+00 2.522395601162620e+00 6.33715e-13 2.28094e-10 * ----------------------------------------------------------------------------------------------------- 12 Fe 1 3.252528084383382e-01 3.252528084343238e-01 4.01440e-12 5.28921e-11 2 2.143756344439265e+00 2.143756344438994e+00 2.71339e-13 1.90470e-12 3 1.988197748248582e+00 1.988197748258006e+00 9.42424e-12 2.99043e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.204148860076458e+00 -1.204148860072891e+00 3.56737e-12 3.48521e-12 2 -2.900819416765704e+00 -2.900819416765020e+00 6.84341e-13 3.46043e-11 3 -3.618420450806774e+00 -3.618420450803738e+00 3.03579e-12 6.82641e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 1.498820876066069e-01 1.498820876054858e-01 1.12110e-12 1.30557e-12 2 9.659256033693258e-01 9.659256033727591e-01 3.43336e-12 5.54989e-12 3 -1.601234291971078e-01 -1.601234291978911e-01 7.83290e-13 2.88861e-12 ----------------------------------------------------------------------------------------------------- 15 Fe 1 3.253504367041146e+00 3.253504367046414e+00 5.26734e-12 1.54776e-10 * 2 -1.762941485736806e+00 -1.762941485734055e+00 2.75135e-12 9.76981e-11 3 9.044858102447907e-01 9.044858102430944e-01 1.69631e-12 1.01037e-11 ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.617186202929894e+00 1.617186202927844e+00 2.05036e-12 3.05875e-11 2 2.560382506248207e+00 2.560382506203926e+00 4.42810e-11 6.01986e-10 * 3 1.611369566422782e+00 1.611369566423338e+00 5.55778e-13 2.22742e-11 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.163665194886259e+00 -1.163665194882674e+00 3.58491e-12 1.27420e-11 2 -5.990438416762606e-01 -5.990438416781373e-01 1.87672e-12 7.78522e-12 3 8.632255769399076e-02 8.632255769110733e-02 2.88343e-12 3.71132e-12 ----------------------------------------------------------------------------------------------------- 18 Fe 1 2.512077181803733e+00 2.512077181803337e+00 3.95239e-13 2.90616e-11 2 2.212213204792151e+00 2.212213204790512e+00 1.63869e-12 6.08411e-11 3 7.953012039894907e-01 7.953012039878240e-01 1.66667e-12 4.34304e-11 ----------------------------------------------------------------------------------------------------- 19 Fe 1 6.652608558898606e-01 6.652608558904883e-01 6.27720e-13 1.37167e-10 2 7.900832931347102e-01 7.900832931352938e-01 5.83644e-13 1.04053e-11 3 -8.270272204777258e-01 -8.270272204759006e-01 1.82521e-12 6.09170e-10 * ----------------------------------------------------------------------------------------------------- 20 Fe 1 7.344477931101645e-01 7.344477931111608e-01 9.96314e-13 2.72018e-11 2 1.282135655820818e+00 1.282135655827295e+00 6.47726e-12 3.41964e-11 3 -1.094624936950776e+00 -1.094624936945926e+00 4.84990e-12 3.34066e-11 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -2.397138496102576e+00 -2.397138496102162e+00 4.13891e-13 1.28852e-11 2 5.267750812015760e-01 5.267750812011940e-01 3.82028e-13 8.25495e-12 3 1.407640196175733e+00 1.407640196175447e+00 2.86215e-13 2.01781e-11 ----------------------------------------------------------------------------------------------------- 22 Fe 1 -9.848648281308711e-02 -9.848648281433836e-02 1.25125e-12 1.01790e-10 2 3.514353535842016e+00 3.514353535840847e+00 1.16973e-12 4.14202e-12 3 3.829302394267775e+00 3.829302394275500e+00 7.72538e-12 4.76055e-11 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -8.060917270527140e-01 -8.060917270513667e-01 1.34737e-12 1.49447e-12 2 6.607043971667576e-01 6.607043971665563e-01 2.01283e-13 4.64273e-12 3 -5.013476469659403e-01 -5.013476469631606e-01 2.77967e-12 2.06631e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 1.001123408451003e+00 1.001123408451004e+00 4.44089e-16 5.26801e-12 2 -4.882355975906388e-02 -4.882355975631229e-02 2.75159e-12 5.93631e-12 3 -2.191385938224809e+00 -2.191385938227167e+00 2.35856e-12 9.41736e-12 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -6.365767388182181e-01 -6.365767388181245e-01 9.35918e-14 3.46736e-11 2 -1.608949090711533e+00 -1.608949090714086e+00 2.55262e-12 9.74869e-11 3 7.940049354513609e-01 7.940049354478563e-01 3.50453e-12 1.93938e-09 * ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.711727171250892e+00 -1.711727171266561e+00 1.56690e-11 3.80891e-11 2 1.369636939697224e+00 1.369636939699803e+00 2.57883e-12 8.61173e-11 3 -2.118507628814133e+00 -2.118507628801797e+00 1.23364e-11 2.38445e-11 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.804580527464827e+00 1.804580527471045e+00 6.21769e-12 1.08225e-11 2 -4.697562083468543e+00 -4.697562083471998e+00 3.45501e-12 3.28866e-11 3 6.504605135172030e-01 6.504605135127991e-01 4.40392e-12 3.95470e-11 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.695573990153544e+00 -1.695573990144957e+00 8.58713e-12 6.79545e-12 2 1.730747563970927e+00 1.730747563966721e+00 4.20641e-12 1.03104e-11 3 -4.953418206938613e-01 -4.953418206939368e-01 7.54397e-14 3.34084e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -8.908722552629160e-01 -8.908722552567988e-01 6.11722e-12 7.96154e-11 2 -1.838754782824324e+00 -1.838754782819585e+00 4.73888e-12 5.26670e-11 3 1.860475381167951e+00 1.860475381180853e+00 1.29015e-11 6.35676e-11 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -4.815542566757865e-01 -4.815542566753284e-01 4.58134e-13 6.10589e-12 2 1.264765636111554e+00 1.264765636121303e+00 9.74953e-12 1.24718e-10 3 5.246950370123317e-01 5.246950370145086e-01 2.17693e-12 3.04065e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -8.958813910906551e-01 -8.958813910875613e-01 3.09386e-12 1.50370e-11 2 -1.148916641632884e+00 -1.148916641630442e+00 2.44160e-12 2.43878e-11 3 -1.832424866353073e-01 -1.832424866332576e-01 2.04969e-12 1.24894e-11 ----------------------------------------------------------------------------------------------------- 32 Fe 1 2.172632182554226e+00 2.172632182552471e+00 1.75504e-12 5.86966e-11 2 3.216366313659550e-01 3.216366313711161e-01 5.16115e-12 1.29112e-11 3 7.380005334787594e-01 7.380005334796594e-01 9.00058e-13 2.59194e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 11, direction = 1: |F_model - F_numer| error = ----------------------- = 2.42000e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = O | a0 = 3.0295209884643555 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -2.022434612302736e-01 -2.022434612295070e-01 7.66609e-13 2.68219e-12 2 1.129793419629132e+00 1.129793419628474e+00 6.58140e-13 2.84195e-12 3 2.560734229475604e+00 2.560734229473898e+00 1.70575e-12 3.25224e-11 ----------------------------------------------------------------------------------------------------- 2 O 1 2.090262593466986e-01 2.090262593465423e-01 1.56236e-13 3.28043e-11 2 -6.035814286000131e-01 -6.035814286001604e-01 1.47327e-13 2.47127e-11 3 -2.033963383787516e-01 -2.033963383795803e-01 8.28643e-13 9.89783e-12 ----------------------------------------------------------------------------------------------------- 3 O 1 -8.403746879178684e-01 -8.403746879159915e-01 1.87694e-12 1.75571e-11 2 -2.052371521931643e-01 -2.052371521927693e-01 3.94962e-13 1.75049e-11 3 -1.091245866848713e+00 -1.091245866848864e+00 1.51212e-13 1.50273e-11 ----------------------------------------------------------------------------------------------------- 4 O 1 4.930342280503373e-01 4.930342280470775e-01 3.25973e-12 2.55351e-12 2 -1.278800133123679e+00 -1.278800133124553e+00 8.73523e-13 2.96121e-11 3 -1.917421140602745e+00 -1.917421140602077e+00 6.68132e-13 7.26419e-12 ----------------------------------------------------------------------------------------------------- 5 O 1 1.115502028734050e+00 1.115502028733579e+00 4.71401e-13 1.83624e-11 2 2.893398222200841e-01 2.893398222207947e-01 7.10654e-13 7.02588e-12 3 -6.537502874175100e-01 -6.537502874177483e-01 2.38365e-13 2.74103e-12 ----------------------------------------------------------------------------------------------------- 6 O 1 -2.562958133628476e-01 -2.562958133613709e-01 1.47671e-12 1.29363e-11 2 -2.274221340340010e+00 -2.274221340340268e+00 2.58460e-13 2.52909e-12 3 1.260857560174536e+00 1.260857560169542e+00 4.99356e-12 3.62808e-11 ----------------------------------------------------------------------------------------------------- 7 O 1 3.195339263242733e-01 3.195339263238127e-01 4.60576e-13 2.36677e-12 2 9.853789167263568e-01 9.853789167261130e-01 2.43805e-13 1.23085e-11 3 -1.912332720411983e+00 -1.912332720409601e+00 2.38254e-12 1.23883e-11 ----------------------------------------------------------------------------------------------------- 8 O 1 -8.835938144788470e-01 -8.835938144790767e-01 2.29705e-13 1.46710e-11 2 5.039346424930502e-01 5.039346425004585e-01 7.40830e-12 5.31597e-12 3 -1.855723326325485e+00 -1.855723326323597e+00 1.88760e-12 4.04521e-12 ----------------------------------------------------------------------------------------------------- 9 O 1 2.239081595769954e+00 2.239081595765819e+00 4.13580e-12 1.43103e-11 2 2.011397078220870e+00 2.011397078220075e+00 7.94476e-13 2.73497e-11 3 -5.037433798849130e-01 -5.037433798845492e-01 3.63820e-13 1.21033e-11 ----------------------------------------------------------------------------------------------------- 10 O 1 -5.009153619470307e+00 -5.009153619470423e+00 1.16351e-13 2.95000e-11 2 -1.290904098975995e+00 -1.290904098975581e+00 4.14113e-13 5.02642e-12 3 3.370680752435330e+00 3.370680752437190e+00 1.86029e-12 9.94715e-12 ----------------------------------------------------------------------------------------------------- 11 O 1 -2.332709652340623e+00 -2.332709652342329e+00 1.70575e-12 2.42029e-11 2 1.022670202167718e-01 1.022670202168048e-01 3.29875e-14 6.15008e-13 3 1.811740488259225e+00 1.811740488259712e+00 4.87166e-13 1.37825e-11 ----------------------------------------------------------------------------------------------------- 12 O 1 2.448307458679345e+00 2.448307458680165e+00 8.19789e-13 3.22853e-13 2 -1.779112812652109e-01 -1.779112812650609e-01 1.49963e-13 4.71623e-12 3 -3.184554389485546e+00 -3.184554389498274e+00 1.27280e-11 5.45430e-12 ----------------------------------------------------------------------------------------------------- 13 O 1 -2.400163872639629e-01 -2.400163872633808e-01 5.82090e-13 1.56553e-11 2 1.807632303964323e+00 1.807632303968462e+00 4.13936e-12 6.19349e-12 3 -2.609578279461228e+00 -2.609578279460147e+00 1.08091e-12 3.75655e-12 ----------------------------------------------------------------------------------------------------- 14 O 1 -2.080396355819229e+00 -2.080396355817071e+00 2.15739e-12 2.11582e-11 2 -6.243186949368961e-01 -6.243186949369832e-01 8.71525e-14 4.78451e-12 3 2.482763809341122e+00 2.482763809339017e+00 2.10543e-12 1.63678e-11 ----------------------------------------------------------------------------------------------------- 15 O 1 1.534788047504686e+00 1.534788047508984e+00 4.29745e-12 7.27240e-12 2 5.944197351086077e-01 5.944197351113509e-01 2.74325e-12 3.42187e-11 3 -1.052973406030683e+00 -1.052973406031827e+00 1.14397e-12 3.43077e-11 ----------------------------------------------------------------------------------------------------- 16 O 1 2.555400636477813e+00 2.555400636478607e+00 7.94032e-13 1.63500e-11 2 1.599023632282967e+00 1.599023632282893e+00 7.32747e-14 4.74603e-11 3 -2.329552939019946e+00 -2.329552939020742e+00 7.95808e-13 3.26987e-11 ----------------------------------------------------------------------------------------------------- 17 O 1 8.257551316386169e-02 8.257551316409337e-02 2.31676e-13 5.81633e-12 2 1.832129858785823e+00 1.832129858785574e+00 2.49356e-13 4.10585e-11 3 1.577730934042792e+00 1.577730934042108e+00 6.84341e-13 1.22018e-11 ----------------------------------------------------------------------------------------------------- 18 O 1 -3.216355885572954e+00 -3.216355885571594e+00 1.35980e-12 5.17573e-11 2 9.574681695264458e-01 9.574681695302496e-01 3.80385e-12 4.40359e-12 3 7.669514344180819e-01 7.669514344191309e-01 1.04905e-12 2.93637e-11 ----------------------------------------------------------------------------------------------------- 19 O 1 1.125609987820927e+00 1.125609987820663e+00 2.64455e-13 7.65832e-13 2 1.218664708839928e+00 1.218664708839048e+00 8.79519e-13 2.17448e-12 3 -4.279300887520847e-01 -4.279300887518642e-01 2.20490e-13 2.41607e-12 ----------------------------------------------------------------------------------------------------- 20 O 1 6.839857081608038e-01 6.839857081602497e-01 5.54112e-13 9.22040e-13 2 -1.992449529296781e+00 -1.992449529293260e+00 3.52118e-12 2.41873e-11 3 -2.914186180897296e+00 -2.914186180897556e+00 2.60236e-13 7.13474e-12 ----------------------------------------------------------------------------------------------------- 21 O 1 -2.470783031567319e-01 -2.470783031565958e-01 1.36169e-13 4.05387e-11 2 -3.228661860603059e+00 -3.228661860594248e+00 8.81117e-12 7.34652e-11 3 2.433726614956170e+00 2.433726614954391e+00 1.77858e-12 2.24141e-11 ----------------------------------------------------------------------------------------------------- 22 O 1 3.103375841809045e+00 3.103375841809101e+00 5.63993e-14 8.77654e-12 2 -8.253599554727902e-01 -8.253599554725460e-01 2.44138e-13 4.62208e-11 3 2.089621284353847e+00 2.089621284356144e+00 2.29639e-12 1.53220e-11 ----------------------------------------------------------------------------------------------------- 23 O 1 -4.587760799875339e-01 -4.587760799869672e-01 5.66713e-13 6.40188e-12 2 8.225786691976783e-01 8.225786691980257e-01 3.47389e-13 4.11782e-12 3 -2.999204310573548e-01 -2.999204310570421e-01 3.12639e-13 5.02137e-12 ----------------------------------------------------------------------------------------------------- 24 O 1 1.220352454919003e-01 1.220352454919301e-01 2.97679e-14 7.96274e-12 2 -3.804494704221256e+00 -3.804494704230603e+00 9.34719e-12 5.03908e-11 3 2.534350927592986e+00 2.534350927587594e+00 5.39169e-12 2.60663e-11 ----------------------------------------------------------------------------------------------------- 25 O 1 1.595188276832884e+00 1.595188276828856e+00 4.02811e-12 1.08601e-10 * 2 -1.240500643124972e+00 -1.240500643123476e+00 1.49636e-12 4.02585e-11 3 -1.356399782493749e+00 -1.356399782497231e+00 3.48144e-12 3.22466e-11 ----------------------------------------------------------------------------------------------------- 26 O 1 -1.652980579655710e+00 -1.652980579655735e+00 2.48690e-14 1.19904e-12 2 1.533918009058361e+00 1.533918009057095e+00 1.26676e-12 4.01812e-12 3 4.564802078831190e-01 4.564802078830730e-01 4.60187e-14 3.12749e-11 ----------------------------------------------------------------------------------------------------- 27 O 1 -9.460583719695500e-01 -9.460583719677192e-01 1.83076e-12 4.32666e-11 2 -1.564855097284220e+00 -1.564855097280892e+00 3.32800e-12 3.76907e-11 3 3.813323258117187e+00 3.813323258122884e+00 5.69722e-12 3.24545e-11 ----------------------------------------------------------------------------------------------------- 28 O 1 1.019129134133510e+00 1.019129134133287e+00 2.22933e-13 9.15401e-12 2 1.861169138059217e+00 1.861169138057017e+00 2.20024e-12 1.96341e-11 3 -9.140315244945175e-01 -9.140315244948805e-01 3.62932e-13 2.26306e-11 ----------------------------------------------------------------------------------------------------- 29 O 1 2.332281275131005e-02 2.332281275126431e-02 4.57377e-14 2.00076e-11 2 8.509868606111451e-01 8.509868606107814e-01 3.63709e-13 3.49143e-12 3 -2.048144846242376e+00 -2.048144846235218e+00 7.15827e-12 2.71929e-10 * ----------------------------------------------------------------------------------------------------- 30 O 1 -6.845210053252910e-01 -6.845210053254990e-01 2.07945e-13 4.51805e-12 2 -1.755421940214613e+00 -1.755421940211395e+00 3.21831e-12 9.94937e-12 3 1.040497730971562e+00 1.040497730972852e+00 1.28986e-12 1.94083e-11 ----------------------------------------------------------------------------------------------------- 31 O 1 1.109721825298814e+00 1.109721825298901e+00 8.65974e-14 2.79290e-11 2 1.217113619040828e+00 1.217113619038203e+00 2.62457e-12 2.58551e-11 3 -1.211685359419029e+00 -1.211685359420756e+00 1.72662e-12 3.88254e-11 ----------------------------------------------------------------------------------------------------- 32 O 1 -7.290645087984803e-01 -7.290645087987530e-01 2.72671e-13 2.97284e-11 2 1.549502255671078e+00 1.549502255671740e+00 6.62359e-13 3.06244e-12 3 2.871110552023538e-01 2.871110551995712e-01 2.78261e-12 7.36127e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 8, direction = 2: |F_model - F_numer| error = ----------------------- = 1.47009e-11 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Fe O | a0 = 3.464329984906181 | (Configuration in file "config-FeO.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 2.454436929980957e+00 2.454436929982941e+00 1.98419e-12 4.91118e-12 2 1.179626214882884e+00 1.179626214879966e+00 2.91811e-12 1.35425e-12 3 1.088649895318292e+00 1.088649895320136e+00 1.84341e-12 6.36091e-12 ----------------------------------------------------------------------------------------------------- 2 Fe 1 2.099212731015032e-01 2.099212731115305e-01 1.00273e-11 2.55823e-11 2 -2.270632283637511e+00 -2.270632283636621e+00 8.89955e-13 2.85656e-11 3 -1.314815648821369e+00 -1.314815648817107e+00 4.26192e-12 6.66445e-12 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -4.118396721240085e+00 -4.118396721238176e+00 1.90870e-12 2.42588e-11 2 2.521076617573464e-01 2.521076617619136e-01 4.56718e-12 7.46113e-11 3 1.282369623307818e+00 1.282369623314177e+00 6.35936e-12 1.40965e-11 ----------------------------------------------------------------------------------------------------- 4 O 1 7.127772020609283e-02 7.127772020795588e-02 1.86305e-12 1.14809e-11 2 -2.522315015743086e-01 -2.522315015763378e-01 2.02915e-12 1.85497e-11 3 -1.259558067342057e+00 -1.259558067343622e+00 1.56564e-12 5.08082e-12 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -2.270783271771887e+00 -2.270783271771236e+00 6.51479e-13 1.22879e-11 2 2.382604181495724e+00 2.382604181496387e+00 6.63025e-13 1.55640e-11 3 -3.154129643635636e+00 -3.154129643639143e+00 3.50653e-12 4.05493e-11 ----------------------------------------------------------------------------------------------------- 6 O 1 -2.191133355340227e-01 -2.191133355355764e-01 1.55365e-12 8.58169e-12 2 -8.941995614886036e-01 -8.941995614898453e-01 1.24167e-12 9.91951e-12 3 1.268032270778344e+00 1.268032270778486e+00 1.42109e-13 2.00742e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 3.152301064773622e+00 3.152301064770692e+00 2.92966e-12 9.78240e-12 2 1.774488543937648e+00 1.774488543937908e+00 2.59792e-13 2.14146e-11 3 2.921940837708131e+00 2.921940837704493e+00 3.63753e-12 1.34128e-11 ----------------------------------------------------------------------------------------------------- 8 O 1 -4.593362585185169e-01 -4.593362585157707e-01 2.74619e-12 1.67075e-11 2 -2.151236713856044e+00 -2.151236713853376e+00 2.66720e-12 1.05493e-11 3 -6.923702417195078e-02 -6.923702417393585e-02 1.98506e-12 1.04918e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -1.980997562340880e+00 -1.980997562341202e+00 3.21965e-13 1.29941e-11 2 2.400775068360144e+00 2.400775068360466e+00 3.21965e-13 2.11320e-11 3 -9.570157510427684e-01 -9.570157510456657e-01 2.89735e-12 1.02002e-11 ----------------------------------------------------------------------------------------------------- 10 O 1 -3.064092712008485e+00 -3.064092712016988e+00 8.50253e-12 2.39835e-11 2 1.087047718766345e+00 1.087047718763366e+00 2.97873e-12 3.35436e-11 3 5.877839053383773e-01 5.877839053416561e-01 3.27882e-12 6.87839e-12 ----------------------------------------------------------------------------------------------------- 11 Fe 1 4.069709285074553e+00 4.069709285086194e+00 1.16414e-11 3.38343e-11 2 2.346673326465969e+00 2.346673326462569e+00 3.40039e-12 9.14211e-11 3 1.894817943345295e+00 1.894817943342466e+00 2.82863e-12 2.49900e-11 ----------------------------------------------------------------------------------------------------- 12 O 1 4.829541287405931e-01 4.829541287438452e-01 3.25212e-12 1.87955e-10 * 2 -1.936355582678104e+00 -1.936355582678217e+00 1.13465e-13 1.51759e-11 3 1.181556043940332e-01 1.181556043941386e-01 1.05430e-13 2.95629e-11 ----------------------------------------------------------------------------------------------------- 13 O 1 3.965072597749181e+00 3.965072597745554e+00 3.62776e-12 2.70415e-11 2 -7.368377224031734e-01 -7.368377224035897e-01 4.16334e-13 3.26593e-11 3 1.946755251615617e+00 1.946755251620002e+00 4.38538e-12 6.46130e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -7.928478773388058e-01 -7.928478773417066e-01 2.90079e-12 5.31331e-12 2 -6.366957953058157e-01 -6.366957953037649e-01 2.05080e-12 1.12634e-11 3 -7.995483059439175e-01 -7.995483059443587e-01 4.41203e-13 5.20195e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 3.618699666206566e+00 3.618699666206708e+00 1.42109e-13 3.02984e-11 2 -5.110667712334036e+00 -5.110667712331539e+00 2.49756e-12 2.06590e-12 3 -3.433108488081710e+00 -3.433108488082129e+00 4.19664e-13 9.03100e-12 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -4.383738353883042e+00 -4.383738353886994e+00 3.95151e-12 4.70557e-11 2 2.307615310488360e+00 2.307615310487942e+00 4.17888e-13 2.11675e-11 3 -3.524132033389082e+00 -3.524132033381102e+00 7.98028e-12 2.89608e-11 ----------------------------------------------------------------------------------------------------- 17 O 1 -1.061537440068984e+00 -1.061537440065762e+00 3.22165e-12 1.11956e-10 2 -3.518448746391039e+00 -3.518448746384853e+00 6.18572e-12 1.65974e-11 3 -6.755854045153880e+00 -6.755854045153130e+00 7.49623e-13 3.17497e-11 ----------------------------------------------------------------------------------------------------- 18 O 1 2.542020104968901e+00 2.542020104936146e+00 3.27542e-11 3.95582e-10 * 2 3.538909099548270e+00 3.538909099550025e+00 1.75460e-12 3.46039e-11 3 -4.048925177919410e+00 -4.048925177907438e+00 1.19718e-11 2.18190e-10 * ----------------------------------------------------------------------------------------------------- 19 O 1 3.452297485031386e+00 3.452297485037654e+00 6.26788e-12 3.76650e-11 2 -2.236193389481680e+00 -2.236193389480570e+00 1.10978e-12 4.31393e-11 3 4.078024572722571e+00 4.078024572739565e+00 1.69944e-11 4.67670e-11 ----------------------------------------------------------------------------------------------------- 20 O 1 -1.557627796326020e-01 -1.557627796218412e-01 1.07609e-11 7.22226e-11 2 6.101252257849552e+00 6.101252257851704e+00 2.15206e-12 6.69598e-12 3 2.686410238827580e+00 2.686410238815667e+00 1.19131e-11 4.94658e-11 ----------------------------------------------------------------------------------------------------- 21 Fe 1 1.298181532588710e+00 1.298181532580925e+00 7.78466e-12 5.98144e-12 2 2.363524125094412e+00 2.363524125085026e+00 9.38627e-12 3.73572e-11 3 4.154469303437902e+00 4.154469303432115e+00 5.78737e-12 2.91980e-11 ----------------------------------------------------------------------------------------------------- 22 O 1 -1.068601225629297e+00 -1.068601225627664e+00 1.63336e-12 2.83040e-11 2 1.342312156830955e+00 1.342312156827391e+00 3.56426e-12 3.28622e-11 3 -5.201462215323791e-01 -5.201462215305866e-01 1.79246e-12 1.04984e-11 ----------------------------------------------------------------------------------------------------- 23 O 1 -2.203567311536341e+00 -2.203567311535949e+00 3.91687e-13 1.14038e-11 2 -4.167023830053225e-01 -4.167023829960569e-01 9.26559e-12 2.14476e-10 * 3 -1.791061688021692e+00 -1.791061688022515e+00 8.23563e-13 1.34881e-11 ----------------------------------------------------------------------------------------------------- 24 O 1 5.250845477505459e-01 5.250845477460491e-01 4.49685e-12 8.84648e-11 2 1.990399295598390e+00 1.990399295597885e+00 5.05596e-13 2.58991e-11 3 -6.686906224866829e-01 -6.686906224910398e-01 4.35696e-12 2.48377e-11 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -6.299671830982128e+00 -6.299671830977769e+00 4.35829e-12 1.25845e-10 2 -9.364460631697576e-01 -9.364460631677318e-01 2.02582e-12 4.70782e-11 3 -6.105435476952696e-01 -6.105435476945992e-01 6.70464e-13 7.92869e-11 ----------------------------------------------------------------------------------------------------- 26 Fe 1 1.431334187584686e+00 1.431334187548502e+00 3.61833e-11 9.53515e-11 2 3.991257622205783e+00 3.991257622207879e+00 2.09699e-12 7.47336e-11 3 9.970528834719145e-01 9.970528834607517e-01 1.11627e-11 3.51248e-11 ----------------------------------------------------------------------------------------------------- 27 Fe 1 2.379633832753585e+00 2.379633832756193e+00 2.60858e-12 3.16103e-11 2 -4.434074129140459e+00 -4.434074129133551e+00 6.90825e-12 9.57208e-11 3 4.070727680509886e+00 4.070727680502920e+00 6.96598e-12 1.51013e-10 ----------------------------------------------------------------------------------------------------- 28 O 1 1.848473994019315e+00 1.848473994020041e+00 7.26308e-13 1.52298e-11 2 -1.991995624698508e+00 -1.991995624697177e+00 1.33138e-12 6.32538e-12 3 -2.074713790015509e+00 -2.074713790016430e+00 9.20597e-13 1.79039e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -3.391954735882862e+00 -3.391954735884513e+00 1.65157e-12 8.20557e-11 2 -4.690840891137428e+00 -4.690840891127401e+00 1.00266e-11 5.00364e-11 3 3.872932252721513e+00 3.872932252716403e+00 5.10969e-12 1.02469e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 8.087452072855095e-01 8.087452072754469e-01 1.00626e-11 2.10533e-11 2 2.093573400100528e+00 2.093573400097992e+00 2.53619e-12 7.28311e-11 3 3.014533300601939e+00 3.014533300605146e+00 3.20677e-12 2.34142e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -1.328877494947420e+00 -1.328877494953682e+00 6.26232e-12 8.88467e-12 2 -1.398371225230073e+00 -1.398371225209562e+00 2.05109e-11 3.52822e-11 3 -5.024158450230017e-01 -5.024158450253127e-01 2.31093e-12 2.58601e-10 * ----------------------------------------------------------------------------------------------------- 32 O 1 4.891353534996560e-01 4.891353535056134e-01 5.95746e-12 3.66418e-12 2 -1.540236657850448e+00 -1.540236657854529e+00 4.08096e-12 3.53857e-11 3 -2.498759663822894e+00 -2.498759663820589e+00 2.30482e-12 2.21441e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 20, direction = 1: |F_model - F_numer| error = ----------------------- = 6.90851e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.42000e-10 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 2.42000e-10 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.