!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_000 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 9.629743347740908e-01 9.629743347800741e-01 5.98332e-12 8.71461e-11 2 1.558672622918391e+00 1.558672622991954e+00 7.35629e-11 2.79798e-10 3 1.820590909213789e+00 1.820590909230499e+00 1.67104e-11 7.90230e-09 * ----------------------------------------------------------------------------------------------------- 2 C 1 2.813734997108121e+00 2.813734997103190e+00 4.93161e-12 1.17702e-10 2 -2.000662222762470e+00 -2.000662222754634e+00 7.83640e-12 2.60093e-10 3 1.917539962097518e+00 1.917539962098918e+00 1.40021e-12 1.97780e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.629973469156612e+00 -1.629973469146543e+00 1.00688e-11 1.56524e-10 2 2.620827348717302e+00 2.620827348740133e+00 2.28306e-11 7.65726e-10 3 1.438902189746386e+00 1.438902189750836e+00 4.45044e-12 1.24857e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 6.489909430617457e-01 6.489909430921239e-01 3.03783e-11 7.70187e-09 * 2 3.559960023159469e-01 3.559960023432565e-01 2.73096e-11 2.88155e-10 3 -3.284386329158446e+00 -3.284386329176568e+00 1.81219e-11 3.82824e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 -3.853114455637145e-01 -3.853114456429753e-01 7.92608e-11 4.62147e-10 2 4.726448773106431e+00 4.726448773053788e+00 5.26432e-11 1.22188e-08 * 3 4.012648744343552e-01 4.012648743991579e-01 3.51973e-11 3.39779e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 -3.538254934948162e+00 -3.538254934959258e+00 1.10965e-11 1.93377e-10 2 -2.036347370776018e+00 -2.036347370832463e+00 5.64455e-11 1.76531e-09 3 3.298688113135517e+00 3.298688113154533e+00 1.90155e-11 5.55042e-10 ----------------------------------------------------------------------------------------------------- 7 C 1 -2.932424229132170e+00 -2.932424229134052e+00 1.88205e-12 8.84302e-11 2 -1.322636360634184e+00 -1.322636360648234e+00 1.40497e-11 3.49539e-10 3 -4.280027739814649e+00 -4.280027739711072e+00 1.03578e-10 4.56164e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 -3.132840779987271e+00 -3.132840780011415e+00 2.41438e-11 2.87110e-10 2 7.262377937261449e-01 7.262377935596150e-01 1.66530e-10 4.69024e-10 3 -3.933245048843505e+00 -3.933245048780094e+00 6.34106e-11 7.79942e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 1.089718083304039e-01 1.089718083305393e-01 1.35392e-13 4.84071e-10 2 -2.049570953369682e+00 -2.049570953336194e+00 3.34879e-11 9.87819e-11 3 2.583791930170214e+00 2.583791930182077e+00 1.18625e-11 4.57185e-09 * ----------------------------------------------------------------------------------------------------- 10 C 1 -1.387764510476161e+00 -1.387764510478301e+00 2.14029e-12 3.75049e-11 2 5.234602358566025e+00 5.234602358530632e+00 3.53921e-11 3.76450e-10 3 -3.947881271166393e+00 -3.947881271160458e+00 5.93481e-12 8.22014e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.049355099298003e+00 -3.049355099367074e+00 6.90714e-11 4.69662e-10 2 -4.910996365905545e+00 -4.910996365861561e+00 4.39844e-11 1.31998e-09 3 3.501413134946333e+00 3.501413135017147e+00 7.08140e-11 3.17314e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 6.338172766805633e-02 6.338172772338412e-02 5.53278e-11 8.83527e-10 2 -2.074056161974046e-01 -2.074056161996137e-01 2.20907e-12 7.82624e-10 3 -2.379115350140570e+00 -2.379115350096714e+00 4.38560e-11 1.15506e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 -1.848209753486486e+01 -1.848209753496618e+01 1.01323e-10 5.70004e-10 2 -8.326925511121230e+00 -8.326925511197144e+00 7.59144e-11 2.42226e-10 3 -2.026050590853457e+01 -2.026050590829679e+01 2.37783e-10 2.34040e-09 ----------------------------------------------------------------------------------------------------- 14 C 1 4.804922384419648e+00 4.804922384426662e+00 7.01394e-12 2.67812e-10 2 1.457389988513656e+00 1.457389988461160e+00 5.24962e-11 3.63580e-11 3 2.765033749913160e+00 2.765033749883186e+00 2.99742e-11 1.84551e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 1.871952377902025e+01 1.871952377911935e+01 9.90994e-11 7.04450e-10 2 3.176304722203711e+00 3.176304722190565e+00 1.31455e-11 2.15532e-10 3 1.110780941255767e+01 1.110780941259704e+01 3.93747e-11 3.36627e-10 ----------------------------------------------------------------------------------------------------- 16 C 1 -1.773294598762962e+00 -1.773294598778737e+00 1.57749e-11 5.75483e-10 2 2.830914432736886e+00 2.830914432657696e+00 7.91900e-11 1.24805e-09 3 5.737714767068955e+00 5.737714766959775e+00 1.09180e-10 3.36966e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 2.993339218520110e+00 2.993339218466754e+00 5.33560e-11 1.82447e-10 2 8.528164713910387e-01 8.528164713432678e-01 4.77709e-11 2.47621e-10 3 1.343832480630063e+00 1.343832480753158e+00 1.23095e-10 5.27531e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 -3.606526214897992e-01 -3.606526215058554e-01 1.60562e-11 4.17281e-10 2 -1.930647972811303e+00 -1.930647972882174e+00 7.08711e-11 2.81814e-10 3 -8.085576753484366e-01 -8.085576753739450e-01 2.55084e-11 3.27949e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 -2.416954663915784e+00 -2.416954663764452e+00 1.51331e-10 1.32901e-09 2 3.446043782372137e+00 3.446043782384614e+00 1.24767e-11 6.34319e-09 * 3 -1.275130466496664e+00 -1.275130466437465e+00 5.91991e-11 5.80670e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 2.859743833401115e+00 2.859743833410769e+00 9.65406e-12 2.45910e-10 2 -3.133944462626997e+00 -3.133944462622929e+00 4.06786e-12 5.45485e-10 3 -2.470939686103713e+00 -2.470939686167734e+00 6.40203e-11 9.59493e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 -1.049690932895289e+01 -1.049690932892487e+01 2.80203e-11 2.13591e-10 2 -1.109723528373558e+01 -1.109723528378349e+01 4.79083e-11 1.35553e-09 3 4.352495652598352e+00 4.352495652533328e+00 6.50244e-11 3.27015e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 1.640677804542672e+01 1.640677804548124e+01 5.45235e-11 3.79579e-10 2 1.261198391184339e+01 1.261198391163836e+01 2.05025e-10 2.69932e-10 3 5.760930984688650e+00 5.760930984702813e+00 1.41629e-11 1.77677e-09 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.631060070245540e+00 -1.631060070291922e+00 4.63811e-11 5.19611e-09 * 2 1.624730828375913e+00 1.624730828373746e+00 2.16738e-12 7.60678e-10 3 -2.417290327500595e+00 -2.417290327518195e+00 1.76001e-11 1.55798e-10 ----------------------------------------------------------------------------------------------------- 24 C 1 -7.142261164172833e-01 -7.142261164435365e-01 2.62532e-11 2.85967e-10 2 -7.912745995551146e-01 -7.912745995035697e-01 5.15449e-11 7.03349e-09 * 3 -3.071593212274870e+00 -3.071593212386366e+00 1.11496e-10 8.56546e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 -2.064856374916121e+00 -2.064856374910157e+00 5.96367e-12 9.84475e-10 2 -2.024526475687955e+00 -2.024526475616935e+00 7.10196e-11 3.79150e-10 3 -1.264926355007921e+00 -1.264926355029876e+00 2.19542e-11 6.86647e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 5.382484876064906e+00 5.382484876041707e+00 2.31983e-11 3.20758e-10 2 7.795324583246128e-01 7.795324583584015e-01 3.37886e-11 1.81087e-09 3 -3.389685432906329e+00 -3.389685432876647e+00 2.96811e-11 2.21623e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 6.953531667500019e+00 6.953531667572112e+00 7.20934e-11 4.39772e-10 2 -3.246823048743370e+00 -3.246823048748495e+00 5.12435e-12 4.20290e-10 3 2.155552744021172e+00 2.155552744006328e+00 1.48441e-11 1.98223e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 -8.642940354986802e+00 -8.642940355037757e+00 5.09548e-11 1.91298e-10 2 3.919762211292081e+00 3.919762211280624e+00 1.14571e-11 3.73960e-10 3 4.786538955248364e+00 4.786538955179088e+00 6.92761e-11 4.80121e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 9.596801145495035e-01 9.596801145949543e-01 4.54508e-11 2.74458e-09 * 2 7.427023642412878e-01 7.427023643304284e-01 8.91406e-11 6.47074e-10 3 1.044365445382818e+00 1.044365445427306e+00 4.44875e-11 4.57998e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 -1.550482000020789e+00 -1.550482000023397e+00 2.60747e-12 5.64357e-11 2 -3.334312886930621e+00 -3.334312886939545e+00 8.92397e-12 3.81877e-09 * 3 -3.433796940629654e-01 -3.433796940462573e-01 1.67081e-11 2.75190e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 8.992057646173752e-01 8.992057645335054e-01 8.38698e-11 4.73262e-10 2 1.212457990791056e+00 1.212457990758677e+00 3.23797e-11 9.28874e-09 * 3 -4.150961322846353e-01 -4.150961322809371e-01 3.69821e-12 1.59467e-09 ----------------------------------------------------------------------------------------------------- 32 C 1 -3.878653613271434e-01 -3.878653613576803e-01 3.05369e-11 2.15605e-09 2 -1.464114930578530e+00 -1.464114930542147e+00 3.63833e-11 3.79207e-09 * 3 -4.747046762090500e-01 -4.747046762216702e-01 1.26202e-11 6.43217e-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 = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 8.72930e-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 1.938817344469862e-01 1.938817344427624e-01 4.22379e-12 8.24465e-12 2 -1.664937940117824e+00 -1.664937940111957e+00 5.86686e-12 1.69521e-10 3 -2.221438654655768e+00 -2.221438654635291e+00 2.04770e-11 5.60552e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 1.139812753941089e+00 1.139812753917115e+00 2.39737e-11 1.99020e-08 * 2 -4.640781783931422e+00 -4.640781783905760e+00 2.56621e-11 1.02584e-08 * 3 -4.819155460867606e+00 -4.819155460706083e+00 1.61522e-10 9.71232e-11 ----------------------------------------------------------------------------------------------------- 3 Fe 1 3.332342618354827e+00 3.332342618324160e+00 3.06675e-11 9.34355e-11 2 -9.071386405837507e-01 -9.071386405696638e-01 1.40870e-11 3.14659e-11 3 -1.437437281379619e+00 -1.437437281380816e+00 1.19771e-12 4.05032e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.614781498430713e+00 -1.614781498467884e+00 3.71709e-11 2.69338e-10 2 3.341039093832346e+00 3.341039093786193e+00 4.61524e-11 3.26167e-10 3 3.184174609333834e+00 3.184174609327427e+00 6.40732e-12 2.35820e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.940993515119660e+00 -1.940993515173223e+00 5.35638e-11 8.79963e-11 2 -3.469218328307725e+00 -3.469218328338011e+00 3.02860e-11 5.15622e-10 3 -8.467797230140072e-01 -8.467797230241448e-01 1.01377e-11 1.37285e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 2.165113461751196e+00 2.165113461722984e+00 2.82117e-11 2.22484e-10 2 1.170966848972551e+00 1.170966848930051e+00 4.25000e-11 9.66146e-10 3 -1.159733668262431e+00 -1.159733668231379e+00 3.10518e-11 7.10791e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -8.517258075967622e-01 -8.517258076147807e-01 1.80185e-11 7.25209e-11 2 7.972339308131684e-01 7.972339308282758e-01 1.51074e-11 2.57917e-10 3 2.463401247739500e-01 2.463401247729400e-01 1.00994e-12 4.15311e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 2.059177436701058e+00 2.059177436499023e+00 2.02035e-10 2.19942e-10 2 1.102763949719501e+00 1.102763949733344e+00 1.38434e-11 1.00653e-11 3 4.095557038998519e+00 4.095557038948396e+00 5.01226e-11 3.90331e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -5.598001093173219e+00 -5.598001093185121e+00 1.19016e-11 1.07460e-10 2 2.940880634180872e+00 2.940880634150584e+00 3.02882e-11 6.08935e-11 3 -3.726273089893105e+00 -3.726273089893070e+00 3.50830e-14 7.09410e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 3.770473282392686e-01 3.770473282339081e-01 5.36049e-12 5.29312e-11 2 -6.324889461854479e-01 -6.324889461833535e-01 2.09444e-12 3.98447e-11 3 5.307741407700729e-01 5.307741407714586e-01 1.38567e-12 1.61929e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 3.647704531967665e+00 3.647704531959178e+00 8.48699e-12 4.52560e-10 2 3.085734953612726e+00 3.085734953608467e+00 4.25882e-12 2.39073e-10 3 6.523197458925087e+00 6.523197458904600e+00 2.04867e-11 2.66750e-09 * ----------------------------------------------------------------------------------------------------- 12 Fe 1 4.164625133447246e-01 4.164625133389986e-01 5.72603e-12 2.57461e-09 * 2 -1.189865193278117e+00 -1.189865193289787e+00 1.16698e-11 1.00799e-09 3 -4.107000902962143e-02 -4.107000902676747e-02 2.85397e-12 1.33935e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -4.059496702842124e-01 -4.059496702598264e-01 2.43860e-11 1.86223e-10 2 -4.789498784082264e-01 -4.789498783913597e-01 1.68667e-11 2.03345e-10 3 -5.020822373909805e-01 -5.020822374131437e-01 2.21633e-11 5.01553e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -7.969461512934306e-01 -7.969461512990754e-01 5.64482e-12 3.96476e-10 2 -5.694948102693355e-01 -5.694948102801797e-01 1.08442e-11 4.98463e-11 3 6.998588049615603e-01 6.998588049618336e-01 2.73337e-13 1.09144e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -5.074803304187940e-01 -5.074803304235267e-01 4.73266e-12 7.38607e-11 2 1.171216365585531e+00 1.171216365588118e+00 2.58682e-12 7.95473e-11 3 1.775890961676368e+00 1.775890961767459e+00 9.10916e-11 3.34779e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -6.379833088453232e-02 -6.379833089091511e-02 6.38278e-12 6.39666e-11 2 5.239201946724380e-01 5.239201946729235e-01 4.85501e-13 2.16902e-11 3 4.843250520698588e-01 4.843250520459007e-01 2.39581e-11 3.66051e-09 * ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.078558981814566e+00 -1.078558981823004e+00 8.43836e-12 8.86020e-10 2 3.774271949628960e-01 3.774271950455910e-01 8.26950e-11 2.08330e-10 3 1.889916414189052e+00 1.889916414105014e+00 8.40381e-11 5.54676e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -1.526222401147802e+00 -1.526222401152545e+00 4.74354e-12 5.41870e-10 2 2.844173122798265e+00 2.844173122728041e+00 7.02247e-11 1.08200e-09 3 -1.607472712395202e+00 -1.607472712437539e+00 4.23368e-11 1.11647e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 1.600564367055499e-01 1.600564367192640e-01 1.37141e-11 3.09788e-10 2 -7.811845157317847e-01 -7.811845157595647e-01 2.77800e-11 1.04579e-10 3 9.967348082252799e-01 9.967348082260443e-01 7.64389e-13 2.56546e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 4.894881636523172e-01 4.894881636785904e-01 2.62732e-11 2.57803e-10 2 5.588148897845333e-01 5.588148897844014e-01 1.31894e-13 5.83342e-10 3 -7.653947946454080e-01 -7.653947946429043e-01 2.50377e-12 1.66458e-09 * ----------------------------------------------------------------------------------------------------- 21 Fe 1 -3.568766541009488e+00 -3.568766541039395e+00 2.99072e-11 2.08860e-10 2 -8.928014894637379e+00 -8.928014894695147e+00 5.77689e-11 1.07477e-09 3 -5.259151138578432e+00 -5.259151138653626e+00 7.51941e-11 1.41594e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 6.204328916052874e+00 6.204328916029456e+00 2.34177e-11 4.94069e-08 * 2 4.844405410401605e+00 4.844405410356405e+00 4.52003e-11 3.16765e-10 3 -6.191435913546087e+00 -6.191435913563352e+00 1.72653e-11 1.48594e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 1.854586713502735e+00 1.854586713488311e+00 1.44245e-11 3.71250e-11 2 -2.089333336926519e+00 -2.089333336961811e+00 3.52918e-11 1.48800e-10 3 1.612247235590203e+00 1.612247235576094e+00 1.41087e-11 7.02587e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -4.233669963055724e+00 -4.233669963057227e+00 1.50280e-12 1.79498e-10 2 6.537255080182622e+00 6.537255080293574e+00 1.10952e-10 4.56288e-10 3 8.707915145227034e+00 8.707915145189434e+00 3.76001e-11 9.77257e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 9.980973849153333e-01 9.980973849111192e-01 4.21407e-12 1.51398e-10 2 3.964124049530141e-01 3.964124049545452e-01 1.53116e-12 9.38214e-10 3 6.460085284895125e-01 6.460085284720765e-01 1.74361e-11 1.43657e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 5.479269453094224e-01 5.479269453155438e-01 6.12133e-12 4.68349e-10 2 3.061260576705194e-01 3.061260576724227e-01 1.90331e-12 1.13300e-10 3 -1.268233574803255e+00 -1.268233574750331e+00 5.29239e-11 3.38390e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.191537144977748e+01 -1.191537144989662e+01 1.19144e-10 1.47886e-09 2 -1.318898726891110e+01 -1.318898726889344e+01 1.76641e-11 3.88889e-10 3 -3.325425054069541e-01 -3.325425052985100e-01 1.08444e-10 8.21619e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 2.353915148949112e-02 2.353915148204942e-02 7.44171e-12 1.03293e-10 2 -8.564573479052383e-01 -8.564573478766505e-01 2.85878e-11 5.52642e-11 3 -2.435591592033909e-01 -2.435591591856326e-01 1.77584e-11 1.56263e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 8.499780527150200e-01 8.499780527773868e-01 6.23668e-11 3.68049e-10 2 -2.033147159380962e+00 -2.033147159360845e+00 2.01172e-11 3.22794e-10 3 -9.130823785505232e-02 -9.130823791652673e-02 6.14744e-11 1.69151e-09 * ----------------------------------------------------------------------------------------------------- 30 Fe 1 -9.769956061164722e-01 -9.769956061039268e-01 1.25454e-11 9.44113e-11 2 -4.872879030871826e-01 -4.872879030679718e-01 1.92109e-11 2.75471e-10 3 -6.367371110865244e-01 -6.367371110431214e-01 4.34031e-11 2.51625e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -5.403752600306784e-01 -5.403752600253254e-01 5.35294e-12 1.36336e-10 2 -6.630068320614373e-01 -6.630068320726987e-01 1.12614e-11 8.66313e-10 3 -9.415332912940708e-01 -9.415332912239998e-01 7.00711e-11 2.41602e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.116009245706397e+01 1.116009245705244e+01 1.15357e-11 1.63237e-10 2 1.258192464758087e+01 1.258192464762182e+01 4.09539e-11 2.26773e-10 3 6.983982400771865e-01 6.983982398522136e-01 2.24973e-10 5.76072e-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 = 27, direction = 3: |F_model - F_numer| error = ----------------------- = 3.26106e-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 5.228158510491761e+00 5.228158510479381e+00 1.23803e-11 1.86184e-10 2 7.078727610618966e+00 7.078727610631332e+00 1.23661e-11 5.73695e-09 * 3 -1.316727706759912e+00 -1.316727706778898e+00 1.89857e-11 2.11226e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -2.275847169714042e+01 -2.275847169704021e+01 1.00211e-10 2.38018e-10 2 7.491705202755067e+00 7.491705202746386e+00 8.68017e-12 6.14476e-08 * 3 -6.675977535052596e+00 -6.675977535071579e+00 1.89830e-11 2.79413e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 4.205531197856155e+00 4.205531197835491e+00 2.06644e-11 8.93881e-11 2 -2.456997471049468e+00 -2.456997471057425e+00 7.95763e-12 2.51527e-09 3 7.392827347619205e+00 7.392827347583452e+00 3.57527e-11 1.24676e-09 ----------------------------------------------------------------------------------------------------- 4 C 1 -4.632455147621353e+00 -4.632455147602133e+00 1.92202e-11 2.16266e-10 2 8.399541102659180e-01 8.399541101610714e-01 1.04847e-10 1.67532e-08 * 3 3.144866124912975e+00 3.144866124888900e+00 2.40759e-11 4.25629e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 1.059394283595260e+01 1.059394283591369e+01 3.89093e-11 2.69758e-11 2 -8.157745654905124e+00 -8.157745654880999e+00 2.41247e-11 1.19501e-10 3 -4.443695628868075e+00 -4.443695628909183e+00 4.11084e-11 1.09741e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 -2.469640769058232e+00 -2.469640769051035e+00 7.19691e-12 1.32631e-10 2 -7.673490457407659e-01 -7.673490457038670e-01 3.68989e-11 5.63103e-10 3 -9.652636223082697e-01 -9.652636223039155e-01 4.35418e-12 1.24573e-10 ----------------------------------------------------------------------------------------------------- 7 C 1 -1.330629741593961e+00 -1.330629741608280e+00 1.43192e-11 2.32784e-10 2 2.394466749287425e+00 2.394466749292639e+00 5.21361e-12 1.21632e-11 3 -3.081121990040347e-01 -3.081121990040568e-01 2.20379e-14 2.43647e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.336935513939472e+01 1.336935513930263e+01 9.20899e-11 1.88319e-09 2 9.089484409104586e-01 9.089484407719485e-01 1.38510e-10 1.96217e-09 3 9.630039755360793e-01 9.630039754701789e-01 6.59004e-11 6.04927e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 4.787812389350005e+00 4.787812389368885e+00 1.88800e-11 1.34945e-10 2 -2.634898096885990e+00 -2.634898096887854e+00 1.86473e-12 6.52873e-11 3 1.413155812963095e-01 1.413155812999561e-01 3.64653e-12 3.66631e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 9.063801691498860e+00 9.063801691252571e+00 2.46288e-10 9.75492e-10 2 1.890030837704457e+00 1.890030837729394e+00 2.49372e-11 3.67914e-10 3 -9.241829548836025e+00 -9.241829548910552e+00 7.45271e-11 8.19677e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.816011245969650e+00 -1.816011245965869e+00 3.78098e-12 1.86399e-09 2 1.136735250800656e+01 1.136735250821842e+01 2.11854e-10 9.57010e-10 3 -1.656385991442539e+01 -1.656385991429293e+01 1.32452e-10 1.18010e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -9.211219594245783e+00 -9.211219594124820e+00 1.20963e-10 7.18469e-10 2 -2.852990224542746e+00 -2.852990224525536e+00 1.72102e-11 5.38060e-10 3 7.902827311289549e+00 7.902827311434465e+00 1.44916e-10 2.10630e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.548992824094162e+00 1.548992824076622e+00 1.75404e-11 4.68092e-10 2 -4.578808623306318e+00 -4.578808623184526e+00 1.21792e-10 1.80609e-09 3 -1.591964654873693e+00 -1.591964654734214e+00 1.39479e-10 9.25544e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 -3.310402514504713e+00 -3.310402514563398e+00 5.86842e-11 2.06858e-10 2 -4.796613414087325e-01 -4.796613413769203e-01 3.18122e-11 1.86237e-10 3 3.541631029845408e+00 3.541631029823428e+00 2.19793e-11 4.28285e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 -3.022604751956606e+00 -3.022604751966352e+00 9.74598e-12 1.60008e-10 2 -1.718882207698211e+00 -1.718882207629897e+00 6.83140e-11 2.21634e-09 3 2.086270330288333e+00 2.086270330309960e+00 2.16263e-11 3.27542e-11 ----------------------------------------------------------------------------------------------------- 16 Fe 1 4.080017718713064e+00 4.080017718704771e+00 8.29292e-12 8.19789e-11 2 1.475937066620816e+00 1.475937066615876e+00 4.93983e-12 3.77375e-10 3 6.573383834849507e-02 6.573383830436945e-02 4.41256e-11 1.80057e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -2.051615324351456e+00 -2.051615324421878e+00 7.04219e-11 5.91874e-10 2 2.482573825172505e+00 2.482573825038263e+00 1.34242e-10 4.78280e-10 3 2.365092764739433e+00 2.365092764779599e+00 4.01656e-11 7.29769e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -2.075363516236353e+00 -2.075363516207759e+00 2.85931e-11 2.20443e-10 2 -1.241415648813524e+01 -1.241415648792643e+01 2.08811e-10 8.38330e-10 3 1.427341288137718e+01 1.427341288140028e+01 2.31015e-11 2.39909e-09 ----------------------------------------------------------------------------------------------------- 19 C 1 4.463080445594976e+00 4.463080445578170e+00 1.68061e-11 1.63341e-10 2 -7.394089846737026e-02 -7.394089849143097e-02 2.40607e-11 9.84456e-11 3 -1.400853779025775e+00 -1.400853779055271e+00 2.94962e-11 7.24545e-11 ----------------------------------------------------------------------------------------------------- 20 C 1 1.637337306819386e+00 1.637337306752213e+00 6.71727e-11 1.15778e-10 2 1.607796349257651e+00 1.607796349237118e+00 2.05331e-11 5.73641e-11 3 -4.202227631786771e+00 -4.202227631794616e+00 7.84528e-12 1.13065e-09 ----------------------------------------------------------------------------------------------------- 21 C 1 -1.276973294278130e+00 -1.276973294267255e+00 1.08746e-11 1.92030e-10 2 7.669425507027454e-01 7.669425507555017e-01 5.27562e-11 5.93986e-10 3 2.025882654800809e+00 2.025882654991570e+00 1.90762e-10 3.37028e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 4.661618877269078e+00 4.661618877277620e+00 8.54250e-12 6.40929e-10 2 -4.306417236701106e+00 -4.306417236665117e+00 3.59890e-11 3.26493e-10 3 -4.602733828551997e+00 -4.602733828919502e+00 3.67505e-10 2.70837e-09 ----------------------------------------------------------------------------------------------------- 23 C 1 1.326259750747272e+00 1.326259750748570e+00 1.29763e-12 2.55651e-11 2 2.020196424110685e+00 2.020196424100026e+00 1.06586e-11 5.88787e-11 3 -2.576227356504335e+00 -2.576227356502950e+00 1.38511e-12 1.55782e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -7.256481780491497e+00 -7.256481780513552e+00 2.20544e-11 4.09748e-10 2 8.724912885898998e-01 8.724912886271080e-01 3.72082e-11 3.97050e-10 3 3.585728501286497e+00 3.585728501290542e+00 4.04521e-12 4.17397e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -2.765997491865069e+00 -2.765997491925769e+00 6.06994e-11 4.36673e-11 2 -4.781766302221111e+00 -4.781766302238204e+00 1.70921e-11 3.57144e-10 3 2.586518837094629e-01 2.586518837736364e-01 6.41735e-11 1.67072e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 5.959182896108740e+00 5.959182896141188e+00 3.24478e-11 5.46887e-10 2 4.126475737515462e+00 4.126475737487238e+00 2.82245e-11 2.41022e-10 3 4.070905445555029e+00 4.070905445639999e+00 8.49703e-11 2.87035e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -2.612157134807326e+00 -2.612157134805054e+00 2.27152e-12 1.07928e-09 2 -1.960149069423448e+00 -1.960149069392717e+00 3.07310e-11 3.87202e-10 3 -1.202018689873148e+00 -1.202018689886672e+00 1.35238e-11 2.59239e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -9.560726894192819e-01 -9.560726894232593e-01 3.97737e-12 1.60746e-10 2 5.529429427406165e-01 5.529429427463919e-01 5.77538e-12 4.83255e-09 * 3 2.714967471946612e+00 2.714967471925432e+00 2.11795e-11 1.40376e-08 * ----------------------------------------------------------------------------------------------------- 29 C 1 7.561707697102165e-03 7.561707705538589e-03 8.43642e-12 3.00417e-10 2 1.753773571008430e+00 1.753773571014386e+00 5.95657e-12 2.29907e-10 3 2.087287545107135e+00 2.087287545182718e+00 7.55827e-11 5.62152e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 4.677447341644521e-01 4.677447341261587e-01 3.82933e-11 1.60288e-05 * 2 -1.041710577468023e+00 -1.041710577513292e+00 4.52685e-11 3.42324e-10 3 -2.061969938656664e+00 -2.061969938652038e+00 4.62608e-12 1.96080e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -4.587098372792924e+00 -4.587098372742214e+00 5.07097e-11 1.99061e-10 2 3.509763189972423e+00 3.509763190011832e+00 3.94089e-11 1.11306e-09 3 1.381210270640237e-01 1.381210271035052e-01 3.94815e-11 1.01794e-09 ----------------------------------------------------------------------------------------------------- 32 C 1 7.327970405804112e-01 7.327970405650397e-01 1.53715e-11 2.54750e-10 2 -2.914605167286430e+00 -2.914605167296981e+00 1.05511e-11 1.33523e-10 3 3.949363198041418e-01 3.949363198025301e-01 1.61166e-12 1.50365e-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 = ----------------------- = 1.11568e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.11568e-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 1.11568e-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.