!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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 9.629743347916644e-01 1.75736e-11 2.55839e-09 2 1.558672622918391e+00 1.558672622906992e+00 1.13995e-11 2.35090e-10 3 1.820590909213789e+00 1.820590909216818e+00 3.02891e-12 2.31428e-10 ----------------------------------------------------------------------------------------------------- 2 C 1 2.813734997108121e+00 2.813734997103193e+00 4.92806e-12 1.17704e-10 2 -2.000662222762470e+00 -2.000662222754998e+00 7.47225e-12 2.59064e-10 3 1.917539962097518e+00 1.917539962123170e+00 2.56526e-11 8.95775e-11 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.629973469156612e+00 -1.629973469178654e+00 2.20417e-11 4.24959e-10 2 2.620827348717302e+00 2.620827348721205e+00 3.90310e-12 2.06085e-10 3 1.438902189746386e+00 1.438902189712655e+00 3.37306e-11 1.15433e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 6.489909430617457e-01 6.489909430774838e-01 1.57382e-11 5.13952e-10 2 3.559960023159469e-01 3.559960023436508e-01 2.77040e-11 3.44676e-10 3 -3.284386329158446e+00 -3.284386329176571e+00 1.81251e-11 3.82825e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 -3.853114455637145e-01 -3.853114455578530e-01 5.86153e-12 1.35545e-10 2 4.726448773106431e+00 4.726448773100596e+00 5.83533e-12 1.22565e-08 * 3 4.012648744343552e-01 4.012648744540511e-01 1.96959e-11 5.63071e-11 ----------------------------------------------------------------------------------------------------- 6 C 1 -3.538254934948162e+00 -3.538254934959262e+00 1.11005e-11 1.93380e-10 2 -2.036347370776018e+00 -2.036347370832462e+00 5.64446e-11 1.76531e-09 3 3.298688113135517e+00 3.298688113099900e+00 3.56168e-11 3.13644e-10 ----------------------------------------------------------------------------------------------------- 7 C 1 -2.932424229132170e+00 -2.932424229145675e+00 1.35043e-11 4.65435e-09 2 -1.322636360634184e+00 -1.322636360701036e+00 6.68523e-11 8.81690e-10 3 -4.280027739814649e+00 -4.280027739788262e+00 2.63869e-11 2.05780e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 -3.132840779987271e+00 -3.132840780037234e+00 4.99627e-11 6.39460e-10 2 7.262377937261449e-01 7.262377938075828e-01 8.14379e-11 5.55380e-10 3 -3.933245048843505e+00 -3.933245048780098e+00 6.34071e-11 7.79943e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 1.089718083304039e-01 1.089718083305392e-01 1.35336e-13 4.84071e-10 2 -2.049570953369682e+00 -2.049570953400139e+00 3.04565e-11 8.45488e-11 3 2.583791930170214e+00 2.583791930182076e+00 1.18616e-11 4.57185e-09 ----------------------------------------------------------------------------------------------------- 10 C 1 -1.387764510476161e+00 -1.387764510443447e+00 3.27145e-11 7.16982e-11 2 5.234602358566025e+00 5.234602358558464e+00 7.56106e-12 8.36641e-10 3 -3.947881271166393e+00 -3.947881271151426e+00 1.49671e-11 8.76517e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.049355099298003e+00 -3.049355099333106e+00 3.51030e-11 2.54963e-10 2 -4.910996365905545e+00 -4.910996365861486e+00 4.40590e-11 1.51438e-08 * 3 3.501413134946333e+00 3.501413134873039e+00 7.32934e-11 9.85094e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 6.338172766805633e-02 6.338172761197013e-02 5.60862e-11 1.26204e-10 2 -2.074056161974046e-01 -2.074056161764381e-01 2.09665e-11 6.35545e-10 3 -2.379115350140570e+00 -2.379115350088620e+00 5.19496e-11 1.13636e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 -1.848209753486486e+01 -1.848209753498927e+01 1.24409e-10 6.11951e-10 2 -8.326925511121230e+00 -8.326925511207888e+00 8.66578e-11 1.06359e-09 3 -2.026050590853457e+01 -2.026050590870894e+01 1.74371e-10 1.05401e-09 ----------------------------------------------------------------------------------------------------- 14 C 1 4.804922384419648e+00 4.804922384470386e+00 5.07372e-11 7.56204e-11 2 1.457389988513656e+00 1.457389988666476e+00 1.52820e-10 3.12419e-08 * 3 2.765033749913160e+00 2.765033749874025e+00 3.91354e-11 3.61528e-09 ----------------------------------------------------------------------------------------------------- 15 C 1 1.871952377902025e+01 1.871952377911770e+01 9.74580e-11 7.80901e-10 2 3.176304722203711e+00 3.176304722281709e+00 7.79985e-11 2.27228e-05 * 3 1.110780941255767e+01 1.110780941254389e+01 1.37756e-11 2.69415e-10 ----------------------------------------------------------------------------------------------------- 16 C 1 -1.773294598762962e+00 -1.773294598771794e+00 8.83227e-12 8.85929e-10 2 2.830914432736886e+00 2.830914432748104e+00 1.12186e-11 7.03035e-10 3 5.737714767068955e+00 5.737714766959463e+00 1.09492e-10 3.35166e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 2.993339218520110e+00 2.993339218714984e+00 1.94873e-10 1.17355e-09 2 8.528164713910387e-01 8.528164714086982e-01 1.76595e-11 6.05729e-10 3 1.343832480630063e+00 1.343832480753103e+00 1.23040e-10 5.29549e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 -3.606526214897992e-01 -3.606526215234256e-01 3.36264e-11 4.06487e-10 2 -1.930647972811303e+00 -1.930647972690735e+00 1.20569e-10 1.35005e-08 * 3 -8.085576753484366e-01 -8.085576753091522e-01 3.92844e-11 4.39547e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 -2.416954663915784e+00 -2.416954663820793e+00 9.49907e-11 6.67781e-10 2 3.446043782372137e+00 3.446043782421402e+00 4.92646e-11 3.14880e-09 3 -1.275130466496664e+00 -1.275130466547872e+00 5.12075e-11 1.82419e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 2.859743833401115e+00 2.859743833410771e+00 9.65672e-12 2.45909e-10 2 -3.133944462626998e+00 -3.133944462622932e+00 4.06519e-12 5.45483e-10 3 -2.470939686103713e+00 -2.470939686167736e+00 6.40226e-11 9.59492e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 -1.049690932895289e+01 -1.049690932892486e+01 2.80256e-11 2.11442e-10 2 -1.109723528373558e+01 -1.109723528374282e+01 7.23688e-12 1.60046e-10 3 4.352495652598352e+00 4.352495652564374e+00 3.39782e-11 3.08866e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 1.640677804542672e+01 1.640677804549372e+01 6.70042e-11 7.85079e-11 2 1.261198391184339e+01 1.261198391183031e+01 1.30758e-11 2.25440e-09 3 5.760930984688650e+00 5.760930984686063e+00 2.58638e-12 2.87174e-09 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.631060070245540e+00 -1.631060070292230e+00 4.66893e-11 5.21714e-09 2 1.624730828375913e+00 1.624730828400759e+00 2.48455e-11 3.27929e-11 3 -2.417290327500595e+00 -2.417290327456719e+00 4.38765e-11 2.25484e-10 ----------------------------------------------------------------------------------------------------- 24 C 1 -7.142261164172833e-01 -7.142261164435371e-01 2.62538e-11 2.85968e-10 2 -7.912745995551150e-01 -7.912745995035693e-01 5.15458e-11 7.03349e-09 * 3 -3.071593212274870e+00 -3.071593212386369e+00 1.11499e-10 8.56550e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 -2.064856374916122e+00 -2.064856374910159e+00 5.96234e-12 9.84475e-10 2 -2.024526475687955e+00 -2.024526475616936e+00 7.10187e-11 3.79150e-10 3 -1.264926355007922e+00 -1.264926355029877e+00 2.19542e-11 6.86647e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 5.382484876064906e+00 5.382484876041712e+00 2.31939e-11 3.20753e-10 2 7.795324583246142e-01 7.795324583584011e-01 3.37870e-11 1.81087e-09 3 -3.389685432906330e+00 -3.389685432876651e+00 2.96798e-11 2.21623e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 6.953531667500019e+00 6.953531667572117e+00 7.20988e-11 4.39774e-10 2 -3.246823048743372e+00 -3.246823048748497e+00 5.12479e-12 4.20290e-10 3 2.155552744021175e+00 2.155552744006329e+00 1.48455e-11 1.98223e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 -8.642940354986802e+00 -8.642940355037764e+00 5.09619e-11 1.91298e-10 2 3.919762211292082e+00 3.919762211280627e+00 1.14548e-11 3.73961e-10 3 4.786538955248364e+00 4.786538955290254e+00 4.18900e-11 5.16645e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 9.596801145495035e-01 9.596801145230498e-01 2.64537e-11 3.69075e-09 2 7.427023642412878e-01 7.427023642977751e-01 5.64874e-11 1.59148e-09 3 1.044365445382818e+00 1.044365445534518e+00 1.51700e-10 1.68110e-09 ----------------------------------------------------------------------------------------------------- 30 C 1 -1.550482000020789e+00 -1.550482000022470e+00 1.68088e-12 2.16280e-10 2 -3.334312886930621e+00 -3.334312886946814e+00 1.61933e-11 3.77875e-09 3 -3.433796940629654e-01 -3.433796941048693e-01 4.19039e-11 2.80760e-09 ----------------------------------------------------------------------------------------------------- 31 C 1 8.992057646173752e-01 8.992057646473388e-01 2.99636e-11 1.22714e-09 2 1.212457990791056e+00 1.212457990758676e+00 3.23801e-11 9.28869e-09 * 3 -4.150961322846353e-01 -4.150961322867454e-01 2.11015e-12 1.53443e-09 ----------------------------------------------------------------------------------------------------- 32 C 1 -3.878653613271423e-01 -3.878653613576805e-01 3.05382e-11 2.15605e-09 2 -1.464114930578529e+00 -1.464114930542146e+00 3.63831e-11 3.79207e-09 3 -4.747046762090498e-01 -4.747046762216707e-01 1.26209e-11 6.43218e-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 = ----------------------- = 8.84895e-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 1.938817344427626e-01 4.22359e-12 8.24465e-12 2 -1.664937940117824e+00 -1.664937940111959e+00 5.86531e-12 1.69520e-10 3 -2.221438654655768e+00 -2.221438654635294e+00 2.04738e-11 5.60529e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 1.139812753941089e+00 1.139812753917115e+00 2.39744e-11 1.99020e-08 * 2 -4.640781783931422e+00 -4.640781783905759e+00 2.56639e-11 1.02584e-08 * 3 -4.819155460867606e+00 -4.819155460706086e+00 1.61520e-10 9.71241e-11 ----------------------------------------------------------------------------------------------------- 3 Fe 1 3.332342618354827e+00 3.332342618324163e+00 3.06644e-11 9.34364e-11 2 -9.071386405837507e-01 -9.071386405696645e-01 1.40862e-11 3.14659e-11 3 -1.437437281379619e+00 -1.437437281380817e+00 1.19882e-12 4.05018e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.614781498430713e+00 -1.614781498467885e+00 3.71723e-11 2.69337e-10 2 3.341039093832346e+00 3.341039093786196e+00 4.61493e-11 3.26167e-10 3 3.184174609333834e+00 3.184174609327429e+00 6.40465e-12 2.35818e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.940993515119660e+00 -1.940993515173225e+00 5.35656e-11 8.79963e-11 2 -3.469218328307725e+00 -3.469218328338014e+00 3.02891e-11 5.15620e-10 3 -8.467797230140072e-01 -8.467797230241456e-01 1.01384e-11 1.37285e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 2.165113461751196e+00 2.165113461722986e+00 2.82099e-11 2.22482e-10 2 1.170966848972551e+00 1.170966848930052e+00 4.24991e-11 9.66145e-10 3 -1.159733668262431e+00 -1.159733668231379e+00 3.10512e-11 7.10787e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -8.517258075967622e-01 -8.517258076147812e-01 1.80190e-11 7.25207e-11 2 7.972339308131684e-01 7.972339308282765e-01 1.51081e-11 2.57918e-10 3 2.463401247739500e-01 2.463401247729402e-01 1.00975e-12 4.15310e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 2.059177436701058e+00 2.059177436499025e+00 2.02033e-10 2.19940e-10 2 1.102763949719501e+00 1.102763949733345e+00 1.38445e-11 1.00655e-11 3 4.095557038998519e+00 4.095557038948400e+00 5.01181e-11 3.90330e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -5.598001093173219e+00 -5.598001093185125e+00 1.19060e-11 1.07468e-10 2 2.940880634180872e+00 2.940880634150587e+00 3.02856e-11 6.08953e-11 3 -3.726273089893105e+00 -3.726273089893073e+00 3.15303e-14 7.09410e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 3.770473282392686e-01 3.770473282339084e-01 5.36021e-12 5.29310e-11 2 -6.324889461854479e-01 -6.324889461833542e-01 2.09377e-12 3.98445e-11 3 5.307741407700729e-01 5.307741407714589e-01 1.38600e-12 1.61929e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 3.647704531967665e+00 3.647704531959182e+00 8.48344e-12 4.52561e-10 2 3.085734953612726e+00 3.085734953608470e+00 4.25571e-12 2.39073e-10 3 6.523197458925087e+00 6.523197458904598e+00 2.04894e-11 2.66750e-09 * ----------------------------------------------------------------------------------------------------- 12 Fe 1 4.164625133447246e-01 4.164625133389984e-01 5.72625e-12 2.57461e-09 * 2 -1.189865193278117e+00 -1.189865193289788e+00 1.16707e-11 1.00798e-09 3 -4.107000902962143e-02 -4.107000902676751e-02 2.85393e-12 1.33935e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -4.059496702842124e-01 -4.059496702598268e-01 2.43856e-11 1.86223e-10 2 -4.789498784082264e-01 -4.789498783913601e-01 1.68663e-11 2.03345e-10 3 -5.020822373909805e-01 -5.020822374131441e-01 2.21636e-11 5.01553e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -7.969461512934306e-01 -7.969461512990760e-01 5.64537e-12 3.96476e-10 2 -5.694948102693355e-01 -5.694948102801805e-01 1.08450e-11 4.98469e-11 3 6.998588049615603e-01 6.998588049618342e-01 2.73892e-13 1.09144e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -5.074803304187759e-01 -5.074803304235272e-01 4.75131e-12 7.38607e-11 2 1.171216365585515e+00 1.171216365588119e+00 2.60414e-12 7.95479e-11 3 1.775890961676367e+00 1.775890961767461e+00 9.10940e-11 3.34778e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -6.379833088455270e-02 -6.379833089091515e-02 6.36245e-12 6.39666e-11 2 5.239201946724549e-01 5.239201946729239e-01 4.69069e-13 2.16897e-11 3 4.843250520698629e-01 4.843250520459005e-01 2.39624e-11 3.66051e-09 * ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.078558981814566e+00 -1.078558981823005e+00 8.43925e-12 8.86021e-10 2 3.774271949628960e-01 3.774271950455913e-01 8.26954e-11 2.08330e-10 3 1.889916414189052e+00 1.889916414105015e+00 8.40366e-11 5.54679e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -1.526222401147802e+00 -1.526222401152546e+00 4.74465e-12 5.41869e-10 2 2.844173122798265e+00 2.844173122728042e+00 7.02229e-11 1.08200e-09 3 -1.607472712395202e+00 -1.607472712437541e+00 4.23381e-11 1.11647e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 1.600564367055499e-01 1.600564367192641e-01 1.37142e-11 3.09788e-10 2 -7.811845157317847e-01 -7.811845157595655e-01 2.77808e-11 1.04578e-10 3 9.967348082252799e-01 9.967348082260457e-01 7.65721e-13 2.56546e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 4.894881636523172e-01 4.894881636785909e-01 2.62736e-11 2.57803e-10 2 5.588148897845333e-01 5.588148897844017e-01 1.31561e-13 5.83342e-10 3 -7.653947946454080e-01 -7.653947946429038e-01 2.50422e-12 1.66458e-09 * ----------------------------------------------------------------------------------------------------- 21 Fe 1 -3.568766541009488e+00 -3.568766541039398e+00 2.99103e-11 2.08859e-10 2 -8.928014894637379e+00 -8.928014894695156e+00 5.77778e-11 1.07478e-09 3 -5.259151138578432e+00 -5.259151138653629e+00 7.51967e-11 1.41594e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 6.204328916052874e+00 6.204328916029453e+00 2.34213e-11 4.94069e-08 * 2 4.844405410401605e+00 4.844405410356408e+00 4.51976e-11 3.16765e-10 3 -6.191435913546087e+00 -6.191435913563358e+00 1.72706e-11 1.48590e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 1.854586713502735e+00 1.854586713488312e+00 1.44229e-11 3.71245e-11 2 -2.089333336926519e+00 -2.089333336961813e+00 3.52935e-11 1.48798e-10 3 1.612247235590203e+00 1.612247235576095e+00 1.41074e-11 7.02598e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -4.233669963055724e+00 -4.233669963057230e+00 1.50635e-12 1.79499e-10 2 6.537255080182622e+00 6.537255080293580e+00 1.10957e-10 4.56295e-10 3 8.707915145227034e+00 8.707915145189441e+00 3.75930e-11 9.77270e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 9.980973849153333e-01 9.980973849111199e-01 4.21341e-12 1.51398e-10 2 3.964124049530141e-01 3.964124049545456e-01 1.53155e-12 9.38214e-10 3 6.460085284895125e-01 6.460085284720770e-01 1.74355e-11 1.43657e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 5.479269453094247e-01 5.479269453155442e-01 6.11955e-12 4.68349e-10 2 3.061260576705190e-01 3.061260576724229e-01 1.90387e-12 1.13300e-10 3 -1.268233574803258e+00 -1.268233574750333e+00 5.29257e-11 3.38389e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.191537144977748e+01 -1.191537144989663e+01 1.19156e-10 1.47885e-09 2 -1.318898726891110e+01 -1.318898726889345e+01 1.76552e-11 3.88882e-10 3 -3.325425054069541e-01 -3.325425052985103e-01 1.08444e-10 8.21619e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 2.353915148949112e-02 2.353915148204944e-02 7.44168e-12 1.03293e-10 2 -8.564573479052383e-01 -8.564573478766511e-01 2.85872e-11 5.52640e-11 3 -2.435591592033909e-01 -2.435591591856328e-01 1.77581e-11 1.56263e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 8.499780527150200e-01 8.499780527773876e-01 6.23676e-11 3.68050e-10 2 -2.033147159380962e+00 -2.033147159360847e+00 2.01150e-11 3.22795e-10 3 -9.130823785505232e-02 -9.130823791652683e-02 6.14745e-11 1.69151e-09 * ----------------------------------------------------------------------------------------------------- 30 Fe 1 -9.769956061164722e-01 -9.769956061039277e-01 1.25445e-11 9.44101e-11 2 -4.872879030871826e-01 -4.872879030679722e-01 1.92105e-11 2.75471e-10 3 -6.367371110865244e-01 -6.367371110431220e-01 4.34024e-11 2.51625e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -5.403752600306784e-01 -5.403752600253257e-01 5.35272e-12 1.36336e-10 2 -6.630068320614373e-01 -6.630068320726993e-01 1.12620e-11 8.66314e-10 3 -9.415332912940708e-01 -9.415332912240003e-01 7.00705e-11 2.41602e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.116009245706397e+01 1.116009245705245e+01 1.15215e-11 1.63240e-10 2 1.258192464758087e+01 1.258192464762183e+01 4.09681e-11 2.26771e-10 3 6.983982400771865e-01 6.983982398522141e-01 2.24972e-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 = ----------------------- = 3.26105e-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 5.228158510479386e+00 1.23750e-11 1.86185e-10 2 7.078727610618966e+00 7.078727610631328e+00 1.23626e-11 5.73695e-09 * 3 -1.316727706759912e+00 -1.316727706778899e+00 1.89868e-11 2.11225e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -2.275847169714042e+01 -2.275847169704022e+01 1.00194e-10 2.38018e-10 2 7.491705202755067e+00 7.491705202746383e+00 8.68372e-12 6.14476e-08 * 3 -6.675977535052596e+00 -6.675977535071583e+00 1.89875e-11 2.79416e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 4.205531197856155e+00 4.205531197835495e+00 2.06599e-11 8.93863e-11 2 -2.456997471049468e+00 -2.456997471057428e+00 7.96030e-12 2.51527e-09 3 7.392827347619205e+00 7.392827347583458e+00 3.57465e-11 1.24676e-09 ----------------------------------------------------------------------------------------------------- 4 C 1 -4.632455147621353e+00 -4.632455147602136e+00 1.92166e-11 2.16266e-10 2 8.399541102659180e-01 8.399541101610709e-01 1.04847e-10 1.67532e-08 * 3 3.144866124912975e+00 3.144866124888902e+00 2.40736e-11 4.25632e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 1.059394283595260e+01 1.059394283591370e+01 3.89022e-11 2.69758e-11 2 -8.157745654905124e+00 -8.157745654881005e+00 2.41194e-11 1.19501e-10 3 -4.443695628868075e+00 -4.443695628909186e+00 4.11111e-11 1.09742e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 -2.469640769058232e+00 -2.469640769051038e+00 7.19425e-12 1.32631e-10 2 -7.673490457407659e-01 -7.673490457038675e-01 3.68984e-11 5.63103e-10 3 -9.652636223082697e-01 -9.652636223039164e-01 4.35330e-12 1.24574e-10 ----------------------------------------------------------------------------------------------------- 7 C 1 -1.330629741593961e+00 -1.330629741608282e+00 1.43205e-11 2.32784e-10 2 2.394466749287425e+00 2.394466749292633e+00 5.20739e-12 1.21552e-11 3 -3.081121990040347e-01 -3.081121990040572e-01 2.24265e-14 2.43648e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.336935513939472e+01 1.336935513930264e+01 9.20810e-11 1.88319e-09 2 9.089484409104848e-01 9.089484407716517e-01 1.38833e-10 1.95900e-09 3 9.630039755360562e-01 9.630039755347106e-01 1.34559e-12 3.04336e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 4.787812389350005e+00 4.787812389368889e+00 1.88836e-11 1.34945e-10 2 -2.634898096885990e+00 -2.634898096887857e+00 1.86740e-12 6.52873e-11 3 1.413155812963095e-01 1.413155812999562e-01 3.64664e-12 3.66631e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 9.063801691498860e+00 9.063801691252580e+00 2.46279e-10 9.75495e-10 2 1.890030837704457e+00 1.890030837729396e+00 2.49389e-11 3.67914e-10 3 -9.241829548836025e+00 -9.241829548910562e+00 7.45377e-11 8.19686e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.816011245969650e+00 -1.816011245965871e+00 3.77942e-12 1.86399e-09 2 1.136735250800656e+01 1.136735250821842e+01 2.11859e-10 9.57003e-10 3 -1.656385991442539e+01 -1.656385991429296e+01 1.32427e-10 1.18025e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -9.211219594245783e+00 -9.211219594124831e+00 1.20952e-10 7.18469e-10 2 -2.852990224542746e+00 -2.852990224525538e+00 1.72080e-11 5.38061e-10 3 7.902827311289549e+00 7.902827311434472e+00 1.44923e-10 2.10631e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.548992824094160e+00 1.548992824076623e+00 1.75366e-11 4.68092e-10 2 -4.578808623306344e+00 -4.578808623184530e+00 1.21814e-10 1.80610e-09 3 -1.591964654873671e+00 -1.591964654734215e+00 1.39456e-10 9.25543e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 -3.310402514504713e+00 -3.310402514563400e+00 5.86864e-11 2.06859e-10 2 -4.796613414087325e-01 -4.796613413769207e-01 3.18118e-11 1.86237e-10 3 3.541631029845408e+00 3.541631029823427e+00 2.19811e-11 4.28285e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 -3.022604751956606e+00 -3.022604751966355e+00 9.74909e-12 1.60004e-10 2 -1.718882207698211e+00 -1.718882207629898e+00 6.83127e-11 2.21634e-09 3 2.086270330288333e+00 2.086270330309962e+00 2.16285e-11 3.27582e-11 ----------------------------------------------------------------------------------------------------- 16 Fe 1 4.080017718713064e+00 4.080017718704774e+00 8.29026e-12 8.19789e-11 2 1.475937066620816e+00 1.475937066615877e+00 4.93872e-12 3.77375e-10 3 6.573383834849507e-02 6.573383830436949e-02 4.41256e-11 1.80057e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -2.051615324351456e+00 -2.051615324421879e+00 7.04232e-11 5.91874e-10 2 2.482573825172505e+00 2.482573825038266e+00 1.34239e-10 4.78279e-10 3 2.365092764739433e+00 2.365092764779600e+00 4.01670e-11 7.29767e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -2.075363516236353e+00 -2.075363516207762e+00 2.85909e-11 2.20441e-10 2 -1.241415648813524e+01 -1.241415648792644e+01 2.08800e-10 8.38325e-10 3 1.427341288137718e+01 1.427341288140030e+01 2.31140e-11 2.39909e-09 ----------------------------------------------------------------------------------------------------- 19 C 1 4.463080445594976e+00 4.463080445578174e+00 1.68017e-11 1.63340e-10 2 -7.394089846737026e-02 -7.394089849143104e-02 2.40608e-11 9.84456e-11 3 -1.400853779025775e+00 -1.400853779055272e+00 2.94977e-11 7.24534e-11 ----------------------------------------------------------------------------------------------------- 20 C 1 1.637337306819386e+00 1.637337306752215e+00 6.71712e-11 1.15778e-10 2 1.607796349257651e+00 1.607796349237120e+00 2.05311e-11 5.73632e-11 3 -4.202227631786771e+00 -4.202227631794615e+00 7.84350e-12 1.13065e-09 ----------------------------------------------------------------------------------------------------- 21 C 1 -1.276973294278130e+00 -1.276973294267256e+00 1.08737e-11 1.92029e-10 2 7.669425507027454e-01 7.669425507555022e-01 5.27568e-11 5.93986e-10 3 2.025882654800809e+00 2.025882654991573e+00 1.90764e-10 3.37028e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 4.661618877269078e+00 4.661618877277625e+00 8.54694e-12 6.40938e-10 2 -4.306417236701106e+00 -4.306417236665122e+00 3.59845e-11 3.26495e-10 3 -4.602733828551997e+00 -4.602733828919504e+00 3.67508e-10 2.70837e-09 ----------------------------------------------------------------------------------------------------- 23 C 1 1.326259750747273e+00 1.326259750748571e+00 1.29852e-12 2.55651e-11 2 2.020196424110685e+00 2.020196424100028e+00 1.06564e-11 5.88796e-11 3 -2.576227356504335e+00 -2.576227356502952e+00 1.38334e-12 1.55782e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -7.256481780491497e+00 -7.256481780513558e+00 2.20606e-11 4.09748e-10 2 8.724912885898998e-01 8.724912886271085e-01 3.72087e-11 3.97051e-10 3 3.585728501286497e+00 3.585728501290545e+00 4.04832e-12 4.17397e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -2.765997491865069e+00 -2.765997491925772e+00 6.07026e-11 4.36668e-11 2 -4.781766302221111e+00 -4.781766302238208e+00 1.70965e-11 3.57145e-10 3 2.586518837094629e-01 2.586518837736366e-01 6.41737e-11 1.67072e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 5.959182896108740e+00 5.959182896141193e+00 3.24532e-11 5.46881e-10 2 4.126475737515462e+00 4.126475737487241e+00 2.82210e-11 2.41023e-10 3 4.070905445555029e+00 4.070905445640003e+00 8.49738e-11 2.87033e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -2.612157134807326e+00 -2.612157134805056e+00 2.26974e-12 1.07928e-09 2 -1.960149069423448e+00 -1.960149069392718e+00 3.07296e-11 3.87202e-10 3 -1.202018689873148e+00 -1.202018689886674e+00 1.35258e-11 2.59240e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -9.560726894192819e-01 -9.560726894232601e-01 3.97815e-12 1.60746e-10 2 5.529429427406165e-01 5.529429427463917e-01 5.77516e-12 4.83255e-09 * 3 2.714967471946612e+00 2.714967471925431e+00 2.11804e-11 1.40376e-08 * ----------------------------------------------------------------------------------------------------- 29 C 1 7.561707697102165e-03 7.561707705538595e-03 8.43643e-12 3.00417e-10 2 1.753773571008430e+00 1.753773571014388e+00 5.95812e-12 2.29907e-10 3 2.087287545107135e+00 2.087287545182719e+00 7.55840e-11 5.62150e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 4.677447341644521e-01 4.677447341261586e-01 3.82934e-11 1.60288e-05 * 2 -1.041710577468023e+00 -1.041710577513292e+00 4.52691e-11 3.42324e-10 3 -2.061969938656664e+00 -2.061969938652040e+00 4.62475e-12 1.96078e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -4.587098372792924e+00 -4.587098372742225e+00 5.06990e-11 1.99056e-10 2 3.509763189972423e+00 3.509763190011831e+00 3.94076e-11 1.11306e-09 3 1.381210270640237e-01 1.381210271035053e-01 3.94816e-11 1.01794e-09 ----------------------------------------------------------------------------------------------------- 32 C 1 7.327970405804112e-01 7.327970405650395e-01 1.53717e-11 2.54750e-10 2 -2.914605167286430e+00 -2.914605167296984e+00 1.05538e-11 1.33521e-10 3 3.949363198041418e-01 3.949363198025304e-01 1.61138e-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.