!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_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 9.629743347742452e-01 9.629743347451289e-01 2.91163e-11 2.64054e-09 * 2 1.558672622918562e+00 1.558672622930072e+00 1.15099e-11 6.88570e-10 3 1.820590909213724e+00 1.820590909222500e+00 8.77654e-12 7.79645e-09 * ----------------------------------------------------------------------------------------------------- 2 C 1 2.813734997107997e+00 2.813734997032575e+00 7.54214e-11 1.79498e-10 2 -2.000662222762558e+00 -2.000662222778439e+00 1.58811e-11 4.95213e-10 3 1.917539962097542e+00 1.917539962076493e+00 2.10489e-11 8.95370e-11 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.629973469156337e+00 -1.629973469203053e+00 4.67169e-11 1.04930e-10 2 2.620827348717348e+00 2.620827348724895e+00 7.54685e-12 4.83128e-10 3 1.438902189746324e+00 1.438902189678288e+00 6.80360e-11 7.39479e-09 * ----------------------------------------------------------------------------------------------------- 4 C 1 6.489909430615228e-01 6.489909430295685e-01 3.19543e-11 7.63927e-09 * 2 3.559960023158475e-01 3.559960023376861e-01 2.18385e-11 3.20258e-10 3 -3.284386329158438e+00 -3.284386329167036e+00 8.59801e-12 2.44341e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 -3.853114455637945e-01 -3.853114455563159e-01 7.47857e-12 1.15792e-09 2 4.726448773106298e+00 4.726448773057843e+00 4.84546e-11 1.22846e-08 * 3 4.012648744343593e-01 4.012648744841008e-01 4.97414e-11 6.92568e-09 * ----------------------------------------------------------------------------------------------------- 6 C 1 -3.538254934948061e+00 -3.538254934961630e+00 1.35683e-11 4.61555e-10 2 -2.036347370775833e+00 -2.036347370754091e+00 2.17426e-11 2.00634e-10 3 3.298688113135348e+00 3.298688113067550e+00 6.77978e-11 5.90443e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -2.932424229132331e+00 -2.932424229093389e+00 3.89417e-11 4.67940e-09 * 2 -1.322636360634057e+00 -1.322636360529807e+00 1.04251e-10 4.63560e-11 3 -4.280027739813848e+00 -4.280027739748165e+00 6.56835e-11 1.51305e-09 ----------------------------------------------------------------------------------------------------- 8 C 1 -3.132840779987413e+00 -3.132840779955870e+00 3.15437e-11 7.95088e-11 2 7.262377937260571e-01 7.262377937321493e-01 6.09213e-12 4.14258e-10 3 -3.933245048843947e+00 -3.933245048934015e+00 9.00688e-11 4.29473e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 1.089718083304812e-01 1.089718083242221e-01 6.25912e-12 5.77683e-10 2 -2.049570953369782e+00 -2.049570953361859e+00 7.92300e-12 3.86331e-11 3 2.583791930170007e+00 2.583791930154748e+00 1.52598e-11 4.93636e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 -1.387764510476233e+00 -1.387764510469960e+00 6.27320e-12 1.12425e-10 2 5.234602358566187e+00 5.234602358626726e+00 6.05391e-11 2.33044e-10 3 -3.947881271166572e+00 -3.947881271220965e+00 5.43938e-11 1.36263e-09 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.049355099297838e+00 -3.049355099199499e+00 9.83396e-11 3.45165e-10 2 -4.910996365905688e+00 -4.910996365845771e+00 5.99165e-11 2.18323e-10 3 3.501413134946545e+00 3.501413134939965e+00 6.58007e-12 7.09119e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 6.338172766801720e-02 6.338172773091896e-02 6.29018e-11 3.92778e-10 2 -2.074056161970099e-01 -2.074056161899927e-01 7.01716e-12 1.42119e-10 3 -2.379115350140635e+00 -2.379115350164250e+00 2.36149e-11 6.48757e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 -1.848209753486610e+01 -1.848209753490615e+01 4.00533e-11 1.18629e-09 2 -8.326925511121420e+00 -8.326925511094325e+00 2.70948e-11 4.48090e-10 3 -2.026050590853521e+01 -2.026050590841323e+01 1.21979e-10 6.38039e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 4.804922384420385e+00 4.804922384511848e+00 9.14637e-11 5.82537e-09 * 2 1.457389988513839e+00 1.457389988545911e+00 3.20710e-11 2.08918e-10 3 2.765033749913023e+00 2.765033749916284e+00 3.26184e-12 2.88713e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 1.871952377902122e+01 1.871952377917910e+01 1.57879e-10 3.92639e-10 2 3.176304722204037e+00 3.176304722179717e+00 2.43201e-11 2.27227e-05 * 3 1.110780941255818e+01 1.110780941246773e+01 9.04539e-11 1.30721e-05 * ----------------------------------------------------------------------------------------------------- 16 C 1 -1.773294598763423e+00 -1.773294598759421e+00 4.00169e-12 4.24444e-10 2 2.830914432736635e+00 2.830914432823718e+00 8.70828e-11 1.42612e-10 3 5.737714767069081e+00 5.737714767113310e+00 4.42295e-11 7.31520e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 2.993339218520004e+00 2.993339218731002e+00 2.10998e-10 8.45492e-10 2 8.528164713910165e-01 8.528164713798821e-01 1.11343e-11 1.07214e-10 3 1.343832480630242e+00 1.343832480882479e+00 2.52237e-10 3.08007e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 -3.606526214899039e-01 -3.606526214711333e-01 1.87706e-11 1.41462e-10 2 -1.930647972811298e+00 -1.930647972789083e+00 2.22151e-11 4.03111e-11 3 -8.085576753482299e-01 -8.085576754334844e-01 8.52546e-11 1.37059e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 -2.416954663915837e+00 -2.416954663871244e+00 4.45932e-11 5.28981e-10 2 3.446043782372154e+00 3.446043782351722e+00 2.04321e-11 2.38999e-10 3 -1.275130466496702e+00 -1.275130466471237e+00 2.54652e-11 1.01279e-09 ----------------------------------------------------------------------------------------------------- 20 C 1 2.859743833401176e+00 2.859743833368291e+00 3.28853e-11 1.09984e-10 2 -3.133944462626974e+00 -3.133944462608381e+00 1.85927e-11 4.63516e-10 3 -2.470939686103742e+00 -2.470939686168806e+00 6.50635e-11 1.20305e-09 ----------------------------------------------------------------------------------------------------- 21 C 1 -1.049690932895341e+01 -1.049690932907506e+01 1.21656e-10 1.03727e-09 2 -1.109723528373618e+01 -1.109723528378228e+01 4.61018e-11 4.58837e-10 3 4.352495652598231e+00 4.352495652665238e+00 6.70068e-11 1.24310e-08 * ----------------------------------------------------------------------------------------------------- 22 C 1 1.640677804542755e+01 1.640677804533195e+01 9.56000e-11 7.54454e-11 2 1.261198391184360e+01 1.261198391188007e+01 3.64739e-11 2.69898e-10 3 5.760930984688811e+00 5.760930984729843e+00 4.10321e-11 1.46477e-10 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.631060070245510e+00 -1.631060070249803e+00 4.29345e-12 5.27714e-09 * 2 1.624730828376081e+00 1.624730828379719e+00 3.63776e-12 6.99203e-10 3 -2.417290327500892e+00 -2.417290327451349e+00 4.95430e-11 7.48829e-10 ----------------------------------------------------------------------------------------------------- 24 C 1 -7.142261164173740e-01 -7.142261164312478e-01 1.38738e-11 1.52673e-10 2 -7.912745995550027e-01 -7.912745995148175e-01 4.01852e-11 3.27357e-10 3 -3.071593212275019e+00 -3.071593212307128e+00 3.21090e-11 6.26164e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 -2.064856374916274e+00 -2.064856374915836e+00 4.37872e-13 1.88658e-10 2 -2.024526475688033e+00 -2.024526475664723e+00 2.33098e-11 4.07923e-11 3 -1.264926355008002e+00 -1.264926355026384e+00 1.83822e-11 1.35029e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 5.382484876065112e+00 5.382484876047710e+00 1.74021e-11 5.04099e-10 2 7.795324583244189e-01 7.795324583787286e-01 5.43098e-11 1.28403e-10 3 -3.389685432906633e+00 -3.389685432791342e+00 1.15291e-10 4.37649e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 6.953531667500086e+00 6.953531667540321e+00 4.02345e-11 8.18179e-10 2 -3.246823048743429e+00 -3.246823048735044e+00 8.38485e-12 1.40428e-10 3 2.155552744021455e+00 2.155552744005595e+00 1.58602e-11 3.15644e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 -8.642940354986980e+00 -8.642940354961011e+00 2.59686e-11 8.95337e-11 2 3.919762211291956e+00 3.919762211248106e+00 4.38503e-11 1.14748e-10 3 4.786538955248654e+00 4.786538955265703e+00 1.70495e-11 3.89782e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 9.596801145493266e-01 9.596801146245006e-01 7.51741e-11 3.24415e-10 2 7.427023642411743e-01 7.427023641326164e-01 1.08558e-10 4.32995e-10 3 1.044365445382997e+00 1.044365445309669e+00 7.33285e-11 9.18351e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 -1.550482000020674e+00 -1.550482000009493e+00 1.11806e-11 6.94647e-10 2 -3.334312886930486e+00 -3.334312886912734e+00 1.77520e-11 3.31548e-11 3 -3.433796940630951e-01 -3.433796940558996e-01 7.19547e-12 1.48348e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 8.992057646172146e-01 8.992057646018941e-01 1.53205e-11 9.08249e-11 2 1.212457990790987e+00 1.212457990768027e+00 2.29601e-11 9.31101e-09 * 3 -4.150961322846315e-01 -4.150961322586651e-01 2.59664e-11 1.46080e-09 ----------------------------------------------------------------------------------------------------- 32 C 1 -3.878653613268517e-01 -3.878653613403730e-01 1.35214e-11 4.00177e-10 2 -1.464114930578450e+00 -1.464114930597763e+00 1.93126e-11 7.29858e-10 3 -4.747046762089260e-01 -4.747046761804691e-01 2.84569e-11 5.06957e-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 = ----------------------- = 9.92427e-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 1.938817344469596e-01 1.938817344427624e-01 4.19717e-12 8.24465e-12 2 -1.664937940117759e+00 -1.664937940123038e+00 5.27911e-12 2.11324e-10 3 -2.221438654655723e+00 -2.221438654557971e+00 9.77520e-11 2.83521e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 1.139812753941011e+00 1.139812753942035e+00 1.02363e-12 1.98761e-08 * 2 -4.640781783931486e+00 -4.640781783933031e+00 1.54543e-12 7.44569e-11 3 -4.819155460867689e+00 -4.819155460588932e+00 2.78757e-10 5.62661e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 3.332342618354629e+00 3.332342618324610e+00 3.00182e-11 2.85307e-10 2 -9.071386405835765e-01 -9.071386405970771e-01 1.35005e-11 1.43999e-11 3 -1.437437281379640e+00 -1.437437281380220e+00 5.79758e-13 3.70427e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.614781498430597e+00 -1.614781498460574e+00 2.99774e-11 4.77514e-10 2 3.341039093832225e+00 3.341039093901229e+00 6.90044e-11 3.63209e-10 3 3.184174609333722e+00 3.184174609358613e+00 2.48916e-11 1.19132e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.940993515119780e+00 -1.940993515114211e+00 5.56888e-12 9.18542e-10 2 -3.469218328307953e+00 -3.469218328233189e+00 7.47638e-11 7.69112e-10 3 -8.467797230140760e-01 -8.467797230012152e-01 1.28608e-11 5.63113e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 2.165113461751418e+00 2.165113461738558e+00 1.28604e-11 1.87734e-11 2 1.170966848972708e+00 1.170966849040789e+00 6.80804e-11 6.42417e-10 3 -1.159733668262547e+00 -1.159733668269661e+00 7.11431e-12 5.79510e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -8.517258075968130e-01 -8.517258075951877e-01 1.62537e-12 3.04325e-09 * 2 7.972339308131857e-01 7.972339308168602e-01 3.67451e-12 1.26419e-10 3 2.463401247740464e-01 2.463401247608874e-01 1.31590e-11 1.02365e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 2.059177436701069e+00 2.059177436715747e+00 1.46780e-11 3.43393e-10 2 1.102763949719516e+00 1.102763949667233e+00 5.22822e-11 2.06378e-10 3 4.095557038998680e+00 4.095557038847763e+00 1.50918e-10 4.52336e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -5.598001093173252e+00 -5.598001093195711e+00 2.24585e-11 1.85080e-10 2 2.940880634180698e+00 2.940880634172547e+00 8.15081e-12 7.77849e-11 3 -3.726273089893132e+00 -3.726273089902733e+00 9.60032e-12 4.39537e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 3.770473282392426e-01 3.770473282318617e-01 7.38093e-12 8.73297e-10 2 -6.324889461853785e-01 -6.324889461925979e-01 7.21934e-12 7.16273e-11 3 5.307741407701888e-01 5.307741407694564e-01 7.32414e-13 3.10499e-09 * ----------------------------------------------------------------------------------------------------- 11 Fe 1 3.647704531967749e+00 3.647704531987045e+00 1.92966e-11 3.29147e-10 2 3.085734953612746e+00 3.085734953734683e+00 1.21938e-10 2.63177e-10 3 6.523197458925210e+00 6.523197458926428e+00 1.21858e-12 2.64860e-09 * ----------------------------------------------------------------------------------------------------- 12 Fe 1 4.164625133447429e-01 4.164625133476113e-01 2.86832e-12 7.74053e-11 2 -1.189865193278076e+00 -1.189865193277127e+00 9.49019e-13 7.56810e-11 3 -4.107000902975286e-02 -4.107000902631276e-02 3.44010e-12 7.89426e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -4.059496702842894e-01 -4.059496702939403e-01 9.65089e-12 6.13710e-11 2 -4.789498784082978e-01 -4.789498783760859e-01 3.22119e-11 1.15016e-10 3 -5.020822373911488e-01 -5.020822374021957e-01 1.10469e-11 1.34984e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -7.969461512933623e-01 -7.969461512873405e-01 6.02185e-12 7.48920e-11 2 -5.694948102692347e-01 -5.694948102770658e-01 7.83118e-12 4.32892e-10 3 6.998588049614767e-01 6.998588049459311e-01 1.55456e-11 3.71541e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -5.074803304186728e-01 -5.074803304761233e-01 5.74505e-11 7.01902e-11 2 1.171216365585526e+00 1.171216365569691e+00 1.58356e-11 2.29115e-10 3 1.775890961676431e+00 1.775890961618725e+00 5.77054e-11 1.16800e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -6.379833088462274e-02 -6.379833085288933e-02 3.17334e-11 1.74229e-10 2 5.239201946725727e-01 5.239201947021626e-01 2.95899e-11 1.38810e-08 * 3 4.843250520698767e-01 4.843250520702106e-01 3.33955e-13 5.27182e-11 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.078558981814526e+00 -1.078558981735714e+00 7.88118e-11 6.30143e-10 2 3.774271949628584e-01 3.774271949498403e-01 1.30180e-11 2.94164e-10 3 1.889916414189054e+00 1.889916414173920e+00 1.51335e-11 2.06517e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -1.526222401147855e+00 -1.526222401006895e+00 1.40960e-10 4.05008e-10 2 2.844173122798290e+00 2.844173122763489e+00 3.48011e-11 6.38831e-10 3 -1.607472712395141e+00 -1.607472712439886e+00 4.47458e-11 3.30668e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 1.600564367055605e-01 1.600564367209456e-01 1.53851e-11 2.46460e-10 2 -7.811845157318230e-01 -7.811845157361588e-01 4.33575e-12 2.60805e-08 * 3 9.967348082252980e-01 9.967348082635444e-01 3.82464e-11 1.03489e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 4.894881636523390e-01 4.894881636463171e-01 6.02191e-12 1.47106e-10 2 5.588148897846696e-01 5.588148897908802e-01 6.21059e-12 1.46584e-10 3 -7.653947946454550e-01 -7.653947946401386e-01 5.31641e-12 4.16809e-11 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -3.568766541009544e+00 -3.568766541020867e+00 1.13229e-11 1.25622e-10 2 -8.928014894637716e+00 -8.928014894749902e+00 1.12186e-10 1.64475e-09 3 -5.259151138578822e+00 -5.259151138638876e+00 6.00533e-11 7.19321e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 6.204328916053223e+00 6.204328916017216e+00 3.60068e-11 2.40874e-11 2 4.844405410401652e+00 4.844405410429992e+00 2.83400e-11 2.79663e-10 3 -6.191435913546738e+00 -6.191435913479253e+00 6.74847e-11 6.13836e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 1.854586713502897e+00 1.854586713469688e+00 3.32094e-11 1.23361e-09 2 -2.089333336926757e+00 -2.089333336968013e+00 4.12559e-11 2.64569e-10 3 1.612247235590461e+00 1.612247235581699e+00 8.76188e-12 1.65851e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -4.233669963056145e+00 -4.233669963087790e+00 3.16449e-11 2.16511e-10 2 6.537255080182874e+00 6.537255080210676e+00 2.78026e-11 1.67283e-09 3 8.707915145227750e+00 8.707915145206323e+00 2.14264e-11 1.01197e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 9.980973849153144e-01 9.980973849183388e-01 3.02436e-12 1.65475e-10 2 3.964124049529448e-01 3.964124049755398e-01 2.25950e-11 1.93334e-10 3 6.460085284895698e-01 6.460085284857333e-01 3.83649e-12 6.05886e-11 ----------------------------------------------------------------------------------------------------- 26 Fe 1 5.479269453094890e-01 5.479269453238722e-01 1.43832e-11 2.74857e-08 * 2 3.061260576705532e-01 3.061260577009347e-01 3.03815e-11 1.48844e-09 3 -1.268233574803274e+00 -1.268233574807218e+00 3.94373e-12 7.19913e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.191537162942865e+01 -1.191537162958193e+01 1.53282e-10 1.38528e-09 2 -1.318898746345123e+01 -1.318898746345914e+01 7.90301e-12 2.99087e-10 3 -3.325425086335671e-01 -3.325425084038878e-01 2.29679e-10 5.92075e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 2.353915148939822e-02 2.353915146330363e-02 2.60946e-11 6.47454e-11 2 -8.564573479052402e-01 -8.564573478900332e-01 1.52069e-11 1.68672e-10 3 -2.435591592033040e-01 -2.435591592107382e-01 7.43422e-12 6.23306e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 8.499780527149791e-01 8.499780526856123e-01 2.93667e-11 9.34841e-10 2 -2.033147159380945e+00 -2.033147159404078e+00 2.31322e-11 1.87966e-10 3 -9.130823785494446e-02 -9.130823785644610e-02 1.50163e-12 1.21573e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -9.769956061164302e-01 -9.769956061442960e-01 2.78658e-11 1.01112e-10 2 -4.872879030872250e-01 -4.872879030513214e-01 3.59036e-11 1.58461e-10 3 -6.367371110864264e-01 -6.367371110731868e-01 1.32396e-11 8.87771e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -5.403752600306395e-01 -5.403752600266235e-01 4.01601e-12 8.12460e-10 2 -6.630068320612750e-01 -6.630068320807581e-01 1.94831e-11 5.61194e-10 3 -9.415332912940522e-01 -9.415332913821792e-01 8.81271e-11 1.62082e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.116009263671516e+01 1.116009263674250e+01 2.73470e-11 1.15389e-09 2 1.258192484212095e+01 1.258192484210393e+01 1.70175e-11 1.39893e-10 3 6.983982433036685e-01 6.983982434448591e-01 1.41191e-10 7.77586e-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 = 28, direction = 1: |F_model - F_numer| error = ----------------------- = 1.10856e-09 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 5.228158510491860e+00 5.228158510463301e+00 2.85585e-11 6.11351e-11 2 7.078727610619285e+00 7.078727610625790e+00 6.50502e-12 3.51911e-10 3 -1.316727706760174e+00 -1.316727706748676e+00 1.14979e-11 5.50129e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -2.275847169738272e+01 -2.275847169741855e+01 3.58291e-11 5.76868e-09 * 2 7.491705202939385e+00 7.491705202911563e+00 2.78222e-11 3.16861e-10 3 -6.675977534996252e+00 -6.675977535045440e+00 4.91882e-11 8.50022e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 4.205531197856506e+00 4.205531197899314e+00 4.28075e-11 2.68670e-10 2 -2.456997471049825e+00 -2.456997471077872e+00 2.80469e-11 5.67022e-10 3 7.392827347619580e+00 7.392827347621084e+00 1.50369e-12 2.80388e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 -4.632455147621646e+00 -4.632455147576444e+00 4.52021e-11 1.10115e-10 2 8.399541102661615e-01 8.399541102710366e-01 4.87510e-12 1.00495e-10 3 3.144866124912911e+00 3.144866124962842e+00 4.99307e-11 3.74860e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 1.059394283619465e+01 1.059394283618583e+01 8.82139e-12 5.46159e-11 2 -8.157745655089517e+00 -8.157745655106538e+00 1.70211e-11 3.42364e-10 3 -4.443695628924399e+00 -4.443695628960920e+00 3.65210e-11 7.58194e-11 ----------------------------------------------------------------------------------------------------- 6 C 1 -2.469640769058131e+00 -2.469640768948295e+00 1.09836e-10 7.41268e-09 * 2 -7.673490457406715e-01 -7.673490457387170e-01 1.95455e-12 1.88312e-10 3 -9.652636223084458e-01 -9.652636222825846e-01 2.58612e-11 7.56022e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -1.330629741594085e+00 -1.330629741574433e+00 1.96514e-11 1.42549e-10 2 2.394466749287570e+00 2.394466749276160e+00 1.14100e-11 1.57571e-10 3 -3.081121990039601e-01 -3.081121990039623e-01 2.22045e-15 2.43974e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.336935513939491e+01 1.336935513916936e+01 2.25551e-10 2.75235e-09 2 9.089484409104935e-01 9.089484405979715e-01 3.12522e-10 1.17213e-09 3 9.630039755358413e-01 9.630039756174406e-01 8.15993e-11 7.10678e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 4.787812389349998e+00 4.787812389349273e+00 7.24754e-13 9.31282e-11 2 -2.634898096886076e+00 -2.634898096904026e+00 1.79501e-11 8.36966e-11 3 1.413155812963132e-01 1.413155813045484e-01 8.23525e-12 3.97044e-12 ----------------------------------------------------------------------------------------------------- 10 Fe 1 9.063801696758594e+00 9.063801696709795e+00 4.87983e-11 1.09135e-09 2 1.890030839208117e+00 1.890030839190023e+00 1.80937e-11 1.38629e-11 3 -9.241829554480674e+00 -9.241829554590661e+00 1.09987e-10 6.05567e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.816011245747068e+00 -1.816011245777227e+00 3.01594e-11 1.24285e-09 2 1.136735273001945e+01 1.136735273015307e+01 1.33621e-10 2.82193e-09 3 -1.656386011896688e+01 -1.656386011909557e+01 1.28683e-10 8.61956e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -9.211219599505581e+00 -9.211219599710851e+00 2.05270e-10 1.25244e-09 2 -2.852990226046388e+00 -2.852990226072692e+00 2.63038e-11 6.58971e-11 3 7.902827316934341e+00 7.902827317087618e+00 1.53277e-10 1.12862e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.548992824094269e+00 1.548992824136937e+00 4.26685e-11 4.75223e-10 2 -4.578808623306059e+00 -4.578808623193350e+00 1.12709e-10 1.55660e-09 3 -1.591964654873417e+00 -1.591964654878813e+00 5.39546e-12 1.74224e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 -3.310402514504550e+00 -3.310402514498740e+00 5.81046e-12 7.82099e-11 2 -4.796613414088131e-01 -4.796613414148649e-01 6.05183e-12 2.13685e-10 3 3.541631029845154e+00 3.541631029816056e+00 2.90985e-11 1.14849e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 -3.022604751956809e+00 -3.022604751964407e+00 7.59881e-12 1.70446e-05 * 2 -1.718882207698338e+00 -1.718882207692778e+00 5.55955e-12 1.29426e-10 3 2.086270330288317e+00 2.086270330296232e+00 7.91411e-12 2.43761e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 4.080017718712953e+00 4.080017718727161e+00 1.42082e-11 2.85757e-10 2 1.475937066620502e+00 1.475937066408778e+00 2.11724e-10 1.08320e-10 3 6.573383834846892e-02 6.573383839573735e-02 4.72684e-11 1.62373e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -2.051615324351583e+00 -2.051615324316081e+00 3.55023e-11 6.59947e-10 2 2.482573825172603e+00 2.482573825066840e+00 1.05763e-10 1.73333e-10 3 2.365092764739697e+00 2.365092764702256e+00 3.74412e-11 5.33999e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -2.075363516459048e+00 -2.075363516467276e+00 8.22764e-12 5.52345e-10 2 -1.241415671014811e+01 -1.241415671011432e+01 3.37916e-11 1.72725e-09 3 1.427341308591872e+01 1.427341308601153e+01 9.28111e-11 1.16792e-09 ----------------------------------------------------------------------------------------------------- 19 C 1 4.463080445595165e+00 4.463080445619526e+00 2.43610e-11 5.52403e-10 2 -7.394089846740554e-02 -7.394089846351765e-02 3.88789e-12 9.92117e-12 3 -1.400853779025747e+00 -1.400853778998375e+00 2.73717e-11 1.19510e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 1.637337306819425e+00 1.637337306757761e+00 6.16640e-11 3.90719e-10 2 1.607796349257730e+00 1.607796349255641e+00 2.08944e-12 5.19694e-10 3 -4.202227631786904e+00 -4.202227631791881e+00 4.97646e-12 2.80827e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 -1.276973294278172e+00 -1.276973294292033e+00 1.38618e-11 1.82278e-09 2 7.669425507027059e-01 7.669425506871067e-01 1.55992e-11 9.65313e-09 * 3 2.025882654800858e+00 2.025882654840200e+00 3.93419e-11 5.50333e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 4.661618877269258e+00 4.661618877361254e+00 9.19957e-11 5.53765e-10 2 -4.306417236701616e+00 -4.306417236568998e+00 1.32618e-10 1.16856e-09 3 -4.602733828551888e+00 -4.602733828598125e+00 4.62368e-11 9.88018e-10 ----------------------------------------------------------------------------------------------------- 23 C 1 1.326259750747419e+00 1.326259750758932e+00 1.15130e-11 1.80436e-10 2 2.020196424110811e+00 2.020196424119159e+00 8.34843e-12 1.01386e-10 3 -2.576227356504544e+00 -2.576227356511470e+00 6.92513e-12 2.49436e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -7.256481780491768e+00 -7.256481780448113e+00 4.36549e-11 5.40002e-10 2 8.724912885900469e-01 8.724912886031868e-01 1.31399e-11 1.15632e-10 3 3.585728501286649e+00 3.585728501280832e+00 5.81757e-12 1.18783e-08 * ----------------------------------------------------------------------------------------------------- 25 Fe 1 -2.765997491865027e+00 -2.765997491830937e+00 3.40901e-11 2.02769e-10 2 -4.781766302221135e+00 -4.781766302241782e+00 2.06466e-11 5.43495e-10 3 2.586518837094203e-01 2.586518837270811e-01 1.76608e-11 1.68306e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 5.959182896108648e+00 5.959182896104972e+00 3.67617e-12 1.84645e-10 2 4.126475737515369e+00 4.126475737523805e+00 8.43592e-12 3.96348e-10 3 4.070905445554995e+00 4.070905445551803e+00 3.19211e-12 9.90905e-11 ----------------------------------------------------------------------------------------------------- 27 C 1 -2.612157134807449e+00 -2.612157134699275e+00 1.08174e-10 1.20658e-09 2 -1.960149069423678e+00 -1.960149069416724e+00 6.95421e-12 6.23191e-10 3 -1.202018689873199e+00 -1.202018689900706e+00 2.75067e-11 1.26577e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -9.560726894193170e-01 -9.560726894073788e-01 1.19382e-11 6.59295e-11 2 5.529429427406953e-01 5.529429427434293e-01 2.73392e-12 7.70765e-11 3 2.714967471946566e+00 2.714967471958917e+00 1.23510e-11 3.98717e-11 ----------------------------------------------------------------------------------------------------- 29 C 1 7.561707697371123e-03 7.561707719507125e-03 2.21360e-11 2.03548e-09 2 1.753773571008687e+00 1.753773570996792e+00 1.18952e-11 1.40988e-10 3 2.087287545106875e+00 2.087287545156399e+00 4.95239e-11 4.90618e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 4.677447341643974e-01 4.677447341778556e-01 1.34582e-11 1.41892e-10 2 -1.041710577468147e+00 -1.041710577464684e+00 3.46234e-12 4.65641e-11 3 -2.061969938656539e+00 -2.061969938688103e+00 3.15645e-11 1.51161e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -4.587098372792892e+00 -4.587098372836999e+00 4.41069e-11 1.85318e-10 2 3.509763189972529e+00 3.509763189599567e+00 3.72963e-10 8.63223e-10 3 1.381210270640838e-01 1.381210273791107e-01 3.15027e-10 8.88037e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 7.327970405804221e-01 7.327970405555517e-01 2.48703e-11 2.67584e-10 2 -2.914605167286355e+00 -2.914605167316096e+00 2.97411e-11 6.30774e-10 3 3.949363198042379e-01 3.949363197771206e-01 2.71173e-11 1.90447e-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 = ----------------------- = 2.92738e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.92738e-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 2.92738e-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.