!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 Supported species : C Fe 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 = C | a0 = 3.0567398071289062 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 9.629743347742052e-01 9.629743347825940e-01 8.38873e-12 4.11143e-11 2 1.558672622918641e+00 1.558672622991955e+00 7.33140e-11 2.79798e-10 3 1.820590909213825e+00 1.820590909216818e+00 2.99294e-12 2.31428e-10 ----------------------------------------------------------------------------------------------------- 2 C 1 2.813734997107907e+00 2.813734997042633e+00 6.52740e-11 1.13946e-08 * 2 -2.000662222762466e+00 -2.000662222765654e+00 3.18767e-12 2.21686e-10 3 1.917539962097616e+00 1.917539962085415e+00 1.22005e-11 9.57106e-11 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.629973469156340e+00 -1.629973469230343e+00 7.40030e-11 2.91110e-10 2 2.620827348717325e+00 2.620827348737549e+00 2.02243e-11 8.13445e-10 3 1.438902189746246e+00 1.438902189692483e+00 5.37625e-11 2.98153e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 6.489909430616796e-01 6.489909430674314e-01 5.75184e-12 1.92823e-10 2 3.559960023157710e-01 3.559960022341007e-01 8.16703e-11 3.05557e-10 3 -3.284386329158533e+00 -3.284386329222626e+00 6.40927e-11 7.11585e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 -3.853114455637937e-01 -3.853114455546595e-01 9.13414e-12 2.73554e-10 2 4.726448773106235e+00 4.726448773057848e+00 4.83862e-11 1.22801e-08 * 3 4.012648744343650e-01 4.012648744307014e-01 3.66357e-12 1.25413e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 -3.538254934947957e+00 -3.538254934930859e+00 1.70974e-11 7.08784e-11 2 -2.036347370775816e+00 -2.036347370748481e+00 2.73350e-11 1.15313e-10 3 3.298688113135388e+00 3.298688113152960e+00 1.75726e-11 3.81359e-10 ----------------------------------------------------------------------------------------------------- 7 C 1 -2.932424229132527e+00 -2.932424229084800e+00 4.77272e-11 4.71522e-09 * 2 -1.322636360634365e+00 -1.322636360626801e+00 7.56462e-12 8.95484e-12 3 -4.280027739814591e+00 -4.280027739751983e+00 6.26077e-11 1.18147e-09 ----------------------------------------------------------------------------------------------------- 8 C 1 -3.132840779987548e+00 -3.132840779987839e+00 2.91323e-13 1.42836e-08 * 2 7.262377937260508e-01 7.262377936526110e-01 7.34398e-11 1.65430e-09 3 -3.933245048844046e+00 -3.933245048892813e+00 4.87663e-11 9.69111e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 1.089718083304362e-01 1.089718083310951e-01 6.58890e-13 4.59183e-10 2 -2.049570953369749e+00 -2.049570953400458e+00 3.07092e-11 8.35700e-11 3 2.583791930169990e+00 2.583791930182076e+00 1.20859e-11 4.57180e-09 * ----------------------------------------------------------------------------------------------------- 10 C 1 -1.387764510476056e+00 -1.387764510473467e+00 2.58948e-12 3.07916e-11 2 5.234602358565935e+00 5.234602358616783e+00 5.08482e-11 1.22538e-10 3 -3.947881271166366e+00 -3.947881271107851e+00 5.85150e-11 2.38154e-10 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.049355099297681e+00 -3.049355099308942e+00 1.12608e-11 1.51628e-10 2 -4.910996365905642e+00 -4.910996365971409e+00 6.57669e-11 1.50555e-08 * 3 3.501413134946409e+00 3.501413134969537e+00 2.31286e-11 3.27508e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 6.338172766811168e-02 6.338172768270514e-02 1.45935e-11 3.66368e-11 2 -2.074056161970672e-01 -2.074056162200522e-01 2.29851e-11 9.63012e-11 3 -2.379115350140745e+00 -2.379115350154036e+00 1.32911e-11 1.38625e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 -1.848209753486500e+01 -1.848209753478418e+01 8.08242e-11 7.86689e-07 * 2 -8.326925511120907e+00 -8.326925510464152e+00 6.56755e-10 2.98186e-05 * 3 -2.026050590853445e+01 -2.026050590809477e+01 4.39673e-10 3.22639e-09 ----------------------------------------------------------------------------------------------------- 14 C 1 4.804922384419561e+00 4.804922384415709e+00 3.85292e-12 3.29487e-10 2 1.457389988513564e+00 1.457389988559110e+00 4.55462e-11 4.43402e-10 3 2.765033749913070e+00 2.765033749877911e+00 3.51590e-11 2.23354e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 1.871952377902023e+01 1.871952377913815e+01 1.17925e-10 6.34135e-10 2 3.176304722203650e+00 3.176304722218844e+00 1.51936e-11 9.68430e-11 3 1.110780941255763e+01 1.110780941267634e+01 1.18710e-10 1.30719e-05 * ----------------------------------------------------------------------------------------------------- 16 C 1 -1.773294598763156e+00 -1.773294598748208e+00 1.49480e-11 7.14201e-09 * 2 2.830914432736765e+00 2.830914432642122e+00 9.46438e-11 5.77067e-10 3 5.737714767068931e+00 5.737714767302635e+00 2.33705e-10 4.25064e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 2.993339218519895e+00 2.993339218553296e+00 3.34008e-11 1.16697e-09 2 8.528164713909383e-01 8.528164713401006e-01 5.08377e-11 2.53302e-10 3 1.343832480630204e+00 1.343832480369219e+00 2.60985e-10 3.56874e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 -3.606526214898687e-01 -3.606526215635691e-01 7.37004e-11 1.76845e-10 2 -1.930647972811224e+00 -1.930647972846413e+00 3.51885e-11 1.33858e-08 * 3 -8.085576753482050e-01 -8.085576753849664e-01 3.67614e-11 4.68772e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 -2.416954663915821e+00 -2.416954663909264e+00 6.55653e-12 4.21217e-10 2 3.446043782372183e+00 3.446043782373480e+00 1.29630e-12 6.29923e-09 * 3 -1.275130466496686e+00 -1.275130466480075e+00 1.66107e-11 9.77067e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 2.859743833401178e+00 2.859743833424714e+00 2.35354e-11 6.50129e-11 2 -3.133944462626965e+00 -3.133944462580452e+00 4.65130e-11 1.16943e-09 3 -2.470939686103707e+00 -2.470939686218580e+00 1.14873e-10 1.25435e-09 ----------------------------------------------------------------------------------------------------- 21 C 1 -1.049690932895365e+01 -1.049690932895537e+01 1.72129e-12 1.57709e-10 2 -1.109723528373636e+01 -1.109723528344841e+01 2.87942e-10 4.21387e-10 3 4.352495652598332e+00 4.352495652711119e+00 1.12787e-10 1.22820e-08 * ----------------------------------------------------------------------------------------------------- 22 C 1 1.640677804542804e+01 1.640677804538565e+01 4.23874e-11 6.59949e-10 2 1.261198391184420e+01 1.261198391182682e+01 1.73817e-11 2.92479e-10 3 5.760930984689534e+00 5.760930984642476e+00 4.70584e-11 1.05951e-10 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.631060070245494e+00 -1.631060070242942e+00 2.55174e-12 3.71333e-10 2 1.624730828376144e+00 1.624730828362471e+00 1.36735e-11 2.08532e-10 3 -2.417290327500916e+00 -2.417290327440699e+00 6.02167e-11 4.21239e-09 ----------------------------------------------------------------------------------------------------- 24 C 1 -7.142261164173247e-01 -7.142261163994529e-01 1.78718e-11 4.32466e-09 2 -7.912745995550124e-01 -7.912745995886482e-01 3.36358e-11 1.91863e-10 3 -3.071593212275008e+00 -3.071593212336756e+00 6.17484e-11 6.18074e-11 ----------------------------------------------------------------------------------------------------- 25 C 1 -2.064856374916268e+00 -2.064856374925517e+00 9.24905e-12 8.56428e-10 2 -2.024526475687974e+00 -2.024526475677529e+00 1.04450e-11 5.10085e-11 3 -1.264926355008028e+00 -1.264926355035143e+00 2.71143e-11 4.20121e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 5.382484876065042e+00 5.382484876037457e+00 2.75850e-11 4.94085e-11 2 7.795324583242177e-01 7.795324583104213e-01 1.37964e-11 6.09341e-11 3 -3.389685432906409e+00 -3.389685432961795e+00 5.53868e-11 3.30109e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 6.953531667500387e+00 6.953531667614501e+00 1.14114e-10 2.69541e-08 * 2 -3.246823048743530e+00 -3.246823048743336e+00 1.94067e-13 1.61217e-10 3 2.155552744021400e+00 2.155552744003809e+00 1.75913e-11 1.73491e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 -8.642940354987147e+00 -8.642940354991930e+00 4.78373e-12 8.73552e-10 2 3.919762211292184e+00 3.919762211310798e+00 1.86140e-11 2.52733e-10 3 4.786538955248571e+00 4.786538955218135e+00 3.04361e-11 9.03297e-09 * ----------------------------------------------------------------------------------------------------- 29 C 1 9.596801145494525e-01 9.596801144490543e-01 1.00398e-10 1.02303e-10 2 7.427023642413821e-01 7.427023641972882e-01 4.40940e-11 7.19293e-10 3 1.044365445382886e+00 1.044365445434242e+00 5.13565e-11 3.29379e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 -1.550482000020874e+00 -1.550482000008899e+00 1.19751e-11 7.75513e-10 2 -3.334312886930721e+00 -3.334312886948788e+00 1.80664e-11 7.15517e-11 3 -3.433796940628899e-01 -3.433796941046752e-01 4.17852e-11 2.84967e-09 ----------------------------------------------------------------------------------------------------- 31 C 1 8.992057646172562e-01 8.992057645534881e-01 6.37681e-11 1.31691e-09 2 1.212457990791126e+00 1.212457990816989e+00 2.58629e-11 4.51967e-10 3 -4.150961322847699e-01 -4.150961322827150e-01 2.05491e-12 2.24618e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 -3.878653613268795e-01 -3.878653614054702e-01 7.85907e-11 1.87441e-08 * 2 -1.464114930578522e+00 -1.464114930591258e+00 1.27360e-11 8.22862e-11 3 -4.747046762090563e-01 -4.747046761683936e-01 4.06627e-11 1.42056e-08 * ----------------------------------------------------------------------------------------------------- * 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 = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 2.30247e-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 = Fe | a0 = 3.604128837585449 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 1.938817344469611e-01 1.938817344452542e-01 1.70691e-12 1.06252e-11 2 -1.664937940117761e+00 -1.664937940115298e+00 2.46292e-12 3.74758e-10 3 -2.221438654655718e+00 -2.221438654557972e+00 9.77454e-11 2.83518e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 1.139812753941079e+00 1.139812753942125e+00 1.04627e-12 1.98770e-08 * 2 -4.640781783931407e+00 -4.640781783930798e+00 6.09290e-13 1.03177e-08 * 3 -4.819155460867688e+00 -4.819155460710492e+00 1.57196e-10 5.83531e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 3.332342618354756e+00 3.332342618393202e+00 3.84466e-11 3.47798e-10 2 -9.071386405837555e-01 -9.071386405824747e-01 1.28075e-12 7.93614e-11 3 -1.437437281379615e+00 -1.437437281377883e+00 1.73195e-12 8.99825e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.614781498430776e+00 -1.614781498357453e+00 7.33222e-11 1.99413e-10 2 3.341039093832309e+00 3.341039093804389e+00 2.79199e-11 5.19043e-10 3 3.184174609333737e+00 3.184174609343623e+00 9.88543e-12 2.18750e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.940993515119682e+00 -1.940993515119263e+00 4.18776e-13 1.05788e-10 2 -3.469218328307853e+00 -3.469218328250692e+00 5.71614e-11 4.30591e-10 3 -8.467797230141093e-01 -8.467797230095624e-01 4.54692e-12 1.88029e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 2.165113461751268e+00 2.165113461721001e+00 3.02665e-11 8.41275e-10 2 1.170966848972518e+00 1.170966848986444e+00 1.39260e-11 9.52134e-10 3 -1.159733668262573e+00 -1.159733668273708e+00 1.11353e-11 4.35443e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -8.517258075967786e-01 -8.517258076192935e-01 2.25149e-11 3.02430e-09 * 2 7.972339308131856e-01 7.972339307720525e-01 4.11331e-11 9.25789e-11 3 2.463401247739911e-01 2.463401247725089e-01 1.48220e-12 2.30408e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 2.059177436701000e+00 2.059177436581909e+00 1.19091e-10 5.04175e-10 2 1.102763949719574e+00 1.102763949716997e+00 2.57727e-12 3.51115e-11 3 4.095557038998519e+00 4.095557038993809e+00 4.71001e-12 1.70741e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -5.598001093173209e+00 -5.598001093191071e+00 1.78622e-11 1.97796e-10 2 2.940880634180791e+00 2.940880634172468e+00 8.32268e-12 7.06439e-11 3 -3.726273089893148e+00 -3.726273089901691e+00 8.54339e-12 1.03129e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 3.770473282392235e-01 3.770473282450216e-01 5.79808e-12 9.79265e-11 2 -6.324889461854450e-01 -6.324889462125615e-01 2.71164e-11 2.84138e-11 3 5.307741407701891e-01 5.307741407771681e-01 6.97897e-12 4.75149e-11 ----------------------------------------------------------------------------------------------------- 11 Fe 1 3.647704531967761e+00 3.647704531986952e+00 1.91913e-11 3.09151e-10 2 3.085734953612787e+00 3.085734953577675e+00 3.51124e-11 1.23237e-10 3 6.523197458925274e+00 6.523197458878706e+00 4.65681e-11 1.87688e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 4.164625133447599e-01 4.164625133371480e-01 7.61191e-12 2.53170e-09 * 2 -1.189865193278117e+00 -1.189865193275234e+00 2.88303e-12 3.15510e-11 3 -4.107000902975294e-02 -4.107000903737165e-02 7.61871e-12 9.45209e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -4.059496702842739e-01 -4.059496702877088e-01 3.43497e-12 1.15392e-10 2 -4.789498784081858e-01 -4.789498783519852e-01 5.62005e-11 1.23354e-10 3 -5.020822373910113e-01 -5.020822374007952e-01 9.78384e-12 3.39865e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -7.969461512933614e-01 -7.969461512622118e-01 3.11496e-11 7.91194e-11 2 -5.694948102692884e-01 -5.694948102521339e-01 1.71545e-11 8.87820e-11 3 6.998588049615184e-01 6.998588049618439e-01 3.25517e-13 1.07428e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -5.074803304187077e-01 -5.074803304587940e-01 4.00864e-11 1.71068e-11 2 1.171216365585644e+00 1.171216365590274e+00 4.63007e-12 7.95612e-11 3 1.775890961676517e+00 1.775890961706561e+00 3.00437e-11 1.11123e-09 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -6.379833088462365e-02 -6.379833084953199e-02 3.50917e-11 9.54020e-11 2 5.239201946724245e-01 5.239201946812491e-01 8.82461e-12 1.39000e-08 * 3 4.843250520697431e-01 4.843250520802772e-01 1.05341e-11 9.89203e-11 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.078558981814551e+00 -1.078558981820551e+00 5.99987e-12 4.45716e-10 2 3.774271949628202e-01 3.774271949561445e-01 6.67572e-12 5.23075e-10 3 1.889916414189095e+00 1.889916414177349e+00 1.17464e-11 3.89731e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -1.526222401147779e+00 -1.526222401083430e+00 6.43490e-11 4.89667e-10 2 2.844173122798265e+00 2.844173122796677e+00 1.58806e-12 6.57802e-10 3 -1.607472712395133e+00 -1.607472712363108e+00 3.20250e-11 1.95791e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 1.600564367055469e-01 1.600564366530480e-01 5.24989e-11 3.97446e-11 2 -7.811845157317869e-01 -7.811845157380112e-01 6.22424e-12 7.22629e-11 3 9.967348082252865e-01 9.967348081927297e-01 3.25567e-11 1.35269e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 4.894881636523518e-01 4.894881636698613e-01 1.75094e-11 1.31333e-10 2 5.588148897846071e-01 5.588148897944001e-01 9.79294e-12 9.82610e-11 3 -7.653947946454124e-01 -7.653947946429046e-01 2.50777e-12 1.66357e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -3.568766541009452e+00 -3.568766540989024e+00 2.04272e-11 5.42900e-08 * 2 -8.928014894637485e+00 -8.928014894477053e+00 1.60432e-10 7.29234e-10 3 -5.259151138578527e+00 -5.259151138697443e+00 1.18916e-10 7.55533e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 6.204328916053003e+00 6.204328916093799e+00 4.07967e-11 4.23475e-11 2 4.844405410401708e+00 4.844405410451586e+00 4.98774e-11 7.10263e-10 3 -6.191435913546402e+00 -6.191435913426953e+00 1.19449e-10 4.96290e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 1.854586713502728e+00 1.854586713512079e+00 9.35119e-12 1.19719e-10 2 -2.089333336926639e+00 -2.089333336923283e+00 3.35554e-12 5.45644e-11 3 1.612247235590342e+00 1.612247235619019e+00 2.86766e-11 1.93372e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -4.233669963055879e+00 -4.233669963061842e+00 5.96234e-12 1.11513e-10 2 6.537255080182648e+00 6.537255080121327e+00 6.13207e-11 9.69531e-10 3 8.707915145227314e+00 8.707915145128748e+00 9.85665e-11 8.04333e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 9.980973849153085e-01 9.980973849333209e-01 1.80124e-11 2.16710e-09 2 3.964124049529663e-01 3.964124050310233e-01 7.80570e-11 1.75459e-10 3 6.460085284895316e-01 6.460085284899009e-01 3.69260e-13 4.18248e-09 * ----------------------------------------------------------------------------------------------------- 26 Fe 1 5.479269453095564e-01 5.479269453488042e-01 3.92477e-11 1.24733e-10 2 3.061260576704515e-01 3.061260576759690e-01 5.51742e-12 7.84086e-11 3 -1.268233574803216e+00 -1.268233574785822e+00 1.73943e-11 5.55335e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.191537162942861e+01 -1.191537162936470e+01 6.39169e-11 1.52283e-09 2 -1.318898746345118e+01 -1.318898746354385e+01 9.26743e-11 1.38568e-10 3 -3.325425086335334e-01 -3.325425083706147e-01 2.62919e-10 6.68979e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 2.353915148947353e-02 2.353915147681984e-02 1.26537e-11 9.75523e-12 2 -8.564573479052389e-01 -8.564573478942903e-01 1.09486e-11 9.07003e-10 3 -2.435591592033600e-01 -2.435591591824988e-01 2.08612e-11 3.49024e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 8.499780527149874e-01 8.499780525982331e-01 1.16754e-10 1.54319e-09 2 -2.033147159380924e+00 -2.033147159366426e+00 1.44982e-11 4.00580e-10 3 -9.130823785500186e-02 -9.130823778244365e-02 7.25582e-11 6.79734e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -9.769956061164289e-01 -9.769956060386622e-01 7.77667e-11 3.21048e-09 * 2 -4.872879030872164e-01 -4.872879030997310e-01 1.25146e-11 2.08692e-10 3 -6.367371110864118e-01 -6.367371110789226e-01 7.48923e-12 6.70228e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -5.403752600307150e-01 -5.403752600398064e-01 9.09139e-12 2.07618e-10 2 -6.630068320613622e-01 -6.630068321102105e-01 4.88483e-11 8.88798e-10 3 -9.415332912941047e-01 -9.415332913736202e-01 7.95155e-11 1.32370e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.116009263671507e+01 1.116009263679491e+01 7.98472e-11 5.64825e-10 2 1.258192484212094e+01 1.258192484183607e+01 2.84878e-10 4.82169e-10 3 6.983982433036579e-01 6.983982433070652e-01 3.40739e-12 6.30368e-10 ----------------------------------------------------------------------------------------------------- * 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 = 29, direction = 3: |F_model - F_numer| error = ----------------------- = 7.94651e-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. MIXED STRUCTURE -- Species = C Fe | a0 = 3.3313744626611883 | (Configuration in file "config-CFe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 5.228158510491730e+00 5.228158510457196e+00 3.45342e-11 6.39869e-10 2 7.078727610619244e+00 7.078727610616403e+00 2.84128e-12 1.31934e-10 3 -1.316727706759851e+00 -1.316727706807626e+00 4.77745e-11 2.63851e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -2.275847169738229e+01 -2.275847169741073e+01 2.84466e-11 5.89538e-09 * 2 7.491705202939509e+00 7.491705202918992e+00 2.05169e-11 2.93634e-10 3 -6.675977534996089e+00 -6.675977535057884e+00 6.17950e-11 9.87370e-11 ----------------------------------------------------------------------------------------------------- 3 C 1 4.205531197856391e+00 4.205531197876724e+00 2.03331e-11 9.12328e-11 2 -2.456997471049794e+00 -2.456997471072938e+00 2.31442e-11 2.32167e-10 3 7.392827347619235e+00 7.392827347521373e+00 9.78622e-11 6.88749e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 -4.632455147621633e+00 -4.632455147670089e+00 4.84555e-11 4.70779e-11 2 8.399541102659747e-01 8.399541102150671e-01 5.09076e-11 4.94839e-10 3 3.144866124912823e+00 3.144866124851601e+00 6.12217e-11 5.88204e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 1.059394283619445e+01 1.059394283616617e+01 2.82796e-11 2.88335e-10 2 -8.157745655089458e+00 -8.157745655037091e+00 5.23670e-11 1.59624e-08 * 3 -4.443695628924431e+00 -4.443695628863695e+00 6.07354e-11 4.19114e-11 ----------------------------------------------------------------------------------------------------- 6 C 1 -2.469640769058185e+00 -2.469640769026216e+00 3.19686e-11 2.63256e-11 2 -7.673490457406631e-01 -7.673490457375893e-01 3.07376e-12 1.00298e-10 3 -9.652636223083627e-01 -9.652636223452400e-01 3.68773e-11 8.79925e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -1.330629741594060e+00 -1.330629741613926e+00 1.98659e-11 3.78380e-10 2 2.394466749287512e+00 2.394466749269183e+00 1.83293e-11 5.95182e-11 3 -3.081121990039286e-01 -3.081121990064860e-01 2.55740e-12 2.11185e-09 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.336935513939480e+01 1.336935513926550e+01 1.29294e-10 9.38964e-10 2 9.089484409106124e-01 9.089484409268913e-01 1.62789e-11 1.12688e-09 3 9.630039755358785e-01 9.630039756278367e-01 9.19582e-11 8.83897e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 4.787812389350040e+00 4.787812389362887e+00 1.28475e-11 1.43850e-10 2 -2.634898096886075e+00 -2.634898096897193e+00 1.11178e-11 1.03792e-10 3 1.413155812962781e-01 1.413155813009401e-01 4.66202e-12 1.73799e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 9.063801696758608e+00 9.063801696498196e+00 2.60412e-10 1.06543e-09 2 1.890030839208122e+00 1.890030839190685e+00 1.74369e-11 1.35314e-11 3 -9.241829554480660e+00 -9.241829554439526e+00 4.11333e-11 7.22677e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.816011245746906e+00 -1.816011245737781e+00 9.12492e-12 3.06930e-10 2 1.136735273001894e+01 1.136735273013929e+01 1.20350e-10 2.10577e-09 3 -1.656386011896658e+01 -1.656386011897707e+01 1.04876e-11 2.40256e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -9.211219599505569e+00 -9.211219599641087e+00 1.35518e-10 1.78260e-09 2 -2.852990226046358e+00 -2.852990226069795e+00 2.34373e-11 9.95797e-10 3 7.902827316934248e+00 7.902827317080336e+00 1.46088e-10 2.82433e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.548992824094235e+00 1.548992824083268e+00 1.09674e-11 6.08552e-10 2 -4.578808623306137e+00 -4.578808623258155e+00 4.79821e-11 2.30498e-09 3 -1.591964654873375e+00 -1.591964654953145e+00 7.97695e-11 3.39938e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 -3.310402514504571e+00 -3.310402514522050e+00 1.74785e-11 5.01042e-10 2 -4.796613414088242e-01 -4.796613414796747e-01 7.08504e-11 6.21608e-10 3 3.541631029845199e+00 3.541631029832159e+00 1.30402e-11 4.14070e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 -3.022604751956748e+00 -3.022604751960679e+00 3.93108e-12 1.70446e-05 * 2 -1.718882207698134e+00 -1.718882207698857e+00 7.22311e-13 1.18005e-10 3 2.086270330288315e+00 2.086270330305195e+00 1.68803e-11 1.39315e-11 ----------------------------------------------------------------------------------------------------- 16 Fe 1 4.080017718712953e+00 4.080017718715229e+00 2.27640e-12 4.97794e-10 2 1.475937066620586e+00 1.475937066665037e+00 4.44516e-11 5.47094e-10 3 6.573383834848857e-02 6.573383812583222e-02 2.22656e-10 4.44788e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -2.051615324351559e+00 -2.051615324395776e+00 4.42175e-11 1.77938e-10 2 2.482573825172547e+00 2.482573825208974e+00 3.64277e-11 6.77960e-10 3 2.365092764739654e+00 2.365092764672550e+00 6.71045e-11 2.74178e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -2.075363516459182e+00 -2.075363516427583e+00 3.15992e-11 4.65389e-10 2 -1.241415671014781e+01 -1.241415671020090e+01 5.30864e-11 5.18115e-10 3 1.427341308591836e+01 1.427341308597724e+01 5.88809e-11 1.08770e-09 ----------------------------------------------------------------------------------------------------- 19 C 1 4.463080445595186e+00 4.463080445572077e+00 2.31095e-11 4.09177e-10 2 -7.394089846736607e-02 -7.394089846724052e-02 1.25552e-13 7.76755e-11 3 -1.400853779025750e+00 -1.400853779018370e+00 7.37987e-12 4.53526e-11 ----------------------------------------------------------------------------------------------------- 20 C 1 1.637337306819446e+00 1.637337306814945e+00 4.50151e-12 4.62402e-10 2 1.607796349257765e+00 1.607796349217909e+00 3.98563e-11 5.40829e-10 3 -4.202227631786881e+00 -4.202227631763146e+00 2.37357e-11 1.61048e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 -1.276973294278106e+00 -1.276973294275719e+00 2.38676e-12 1.39093e-10 2 7.669425507026788e-01 7.669425507199944e-01 1.73156e-11 9.76196e-09 * 3 2.025882654800755e+00 2.025882654721467e+00 7.92877e-11 5.19634e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 4.661618877268782e+00 4.661618877327799e+00 5.90168e-11 4.94436e-10 2 -4.306417236701049e+00 -4.306417236298268e+00 4.02781e-10 1.50784e-09 3 -4.602733828551774e+00 -4.602733828595289e+00 4.35145e-11 6.59930e-10 ----------------------------------------------------------------------------------------------------- 23 C 1 1.326259750747270e+00 1.326259750740225e+00 7.04481e-12 1.59279e-10 2 2.020196424110760e+00 2.020196424108191e+00 2.56861e-12 1.59111e-10 3 -2.576227356504401e+00 -2.576227356498441e+00 5.96012e-12 1.13435e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -7.256481780491469e+00 -7.256481780459576e+00 3.18927e-11 2.02450e-10 2 8.724912885895424e-01 8.724912886254417e-01 3.58993e-11 9.61888e-10 3 3.585728501286833e+00 3.585728501296263e+00 9.43023e-12 1.18417e-08 * ----------------------------------------------------------------------------------------------------- 25 Fe 1 -2.765997491865249e+00 -2.765997491871052e+00 5.80380e-12 2.23077e-10 2 -4.781766302221427e+00 -4.781766302301848e+00 8.04210e-11 2.55311e-08 * 3 2.586518837093092e-01 2.586518837155670e-01 6.25777e-12 2.43474e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 5.959182896108880e+00 5.959182896169275e+00 6.03952e-11 2.02323e-10 2 4.126475737515531e+00 4.126475737554186e+00 3.86553e-11 1.23729e-10 3 4.070905445555010e+00 4.070905445582661e+00 2.76517e-11 1.78503e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -2.612157134807462e+00 -2.612157134833883e+00 2.64202e-11 4.50098e-10 2 -1.960149069423669e+00 -1.960149069381258e+00 4.24112e-11 2.33819e-10 3 -1.202018689873194e+00 -1.202018689881076e+00 7.88170e-12 2.04595e-09 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -9.560726894193569e-01 -9.560726894218651e-01 2.50822e-12 1.07966e-10 2 5.529429427408481e-01 5.529429427335493e-01 7.29883e-12 4.85573e-09 * 3 2.714967471946769e+00 2.714967471946371e+00 3.97904e-13 1.40299e-08 * ----------------------------------------------------------------------------------------------------- 29 C 1 7.561707697582199e-03 7.561707663645536e-03 3.39367e-11 1.29229e-09 2 1.753773571008682e+00 1.753773571021434e+00 1.27525e-11 1.82018e-10 3 2.087287545106605e+00 2.087287545173757e+00 6.71525e-11 6.08604e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 4.677447341644521e-01 4.677447341262542e-01 3.81978e-11 1.60288e-05 * 2 -1.041710577468086e+00 -1.041710577512882e+00 4.47953e-11 2.03530e-10 3 -2.061969938656802e+00 -2.061969938693726e+00 3.69242e-11 3.94098e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -4.587098372792905e+00 -4.587098372807822e+00 1.49170e-11 2.55254e-10 2 3.509763189972354e+00 3.509763189938957e+00 3.33964e-11 7.79845e-10 3 1.381210270640615e-01 1.381210268647100e-01 1.99352e-10 1.13645e-09 ----------------------------------------------------------------------------------------------------- 32 C 1 7.327970405804427e-01 7.327970405499136e-01 3.05291e-11 2.67897e-10 2 -2.914605167286350e+00 -2.914605167286482e+00 1.32783e-13 1.03075e-10 3 3.949363198042699e-01 3.949363197986330e-01 5.63688e-12 1.33212e-10 ----------------------------------------------------------------------------------------------------- * 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 = 29, direction = 1: |F_model - F_numer| error = ----------------------- = 4.48796e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.48796e-09 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 4.48796e-09 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.