!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 3.05673980713 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 9.629743347742001e-01 9.629743347726274e-01 1.57274e-12 1.22337e-10 2 1.558672622918553e+00 1.558672622923089e+00 4.53682e-12 9.46680e-10 3 1.820590909213761e+00 1.820590909199370e+00 1.43909e-11 1.43197e-10 ----------------------------------------------------------------------------------------------------- 2 C 1 2.813734997107892e+00 2.813734997083613e+00 2.42788e-11 1.61988e-10 2 -2.000662222762452e+00 -2.000662222699121e+00 6.33307e-11 3.10186e-10 3 1.917539962097561e+00 1.917539962057024e+00 4.05369e-11 1.08622e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.629973469156353e+00 -1.629973469156542e+00 1.89182e-13 2.27977e-10 2 2.620827348717317e+00 2.620827348711969e+00 5.34817e-12 8.11128e-10 3 1.438902189746312e+00 1.438902189723336e+00 2.29765e-11 5.58066e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 6.489909430616098e-01 6.489909430679283e-01 6.31850e-12 6.29093e-11 2 3.559960023158449e-01 3.559960022543696e-01 6.14753e-11 8.62367e-11 3 -3.284386329158442e+00 -3.284386329209362e+00 5.09197e-11 8.43889e-11 ----------------------------------------------------------------------------------------------------- 5 C 1 -3.853114455637300e-01 -3.853114454947089e-01 6.90211e-11 5.12204e-11 2 4.726448773106237e+00 4.726448773113389e+00 7.15161e-12 8.70566e-10 3 4.012648744343750e-01 4.012648743230149e-01 1.11360e-10 2.46786e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 -3.538254934948020e+00 -3.538254934949534e+00 1.51390e-12 2.46559e-10 2 -2.036347370775833e+00 -2.036347370781554e+00 5.72165e-12 3.24367e-11 3 3.298688113135364e+00 3.298688113131595e+00 3.76810e-12 1.14956e-10 ----------------------------------------------------------------------------------------------------- 7 C 1 -2.932424229132089e+00 -2.932424229151918e+00 1.98295e-11 6.16604e-10 2 -1.322636360634417e+00 -1.322636360539337e+00 9.50806e-11 5.20254e-10 3 -4.280027739814605e+00 -4.280027739763530e+00 5.10747e-11 3.93802e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 -3.132840779987139e+00 -3.132840780017006e+00 2.98668e-11 1.50862e-10 2 7.262377937262005e-01 7.262377937371985e-01 1.09981e-11 3.83186e-10 3 -3.933245048843614e+00 -3.933245048860881e+00 1.72675e-11 2.67985e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 1.089718083304295e-01 1.089718083012498e-01 2.91797e-11 3.16523e-10 2 -2.049570953369758e+00 -2.049570953368371e+00 1.38689e-12 3.10446e-10 3 2.583791930169994e+00 2.583791930169714e+00 2.79332e-13 2.53151e-10 ----------------------------------------------------------------------------------------------------- 10 C 1 -1.387764510476118e+00 -1.387764510505539e+00 2.94205e-11 2.74982e-10 2 5.234602358566047e+00 5.234602358575491e+00 9.44400e-12 2.62029e-09 * 3 -3.947881271166465e+00 -3.947881271177213e+00 1.07478e-11 2.28613e-10 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.049355099297887e+00 -3.049355099306358e+00 8.47100e-12 6.30222e-10 2 -4.910996365905655e+00 -4.910996365911285e+00 5.63016e-12 8.03040e-10 3 3.501413134946469e+00 3.501413134974034e+00 2.75651e-11 4.60076e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 6.338172766808314e-02 6.338172762815626e-02 3.99269e-11 3.60273e-10 2 -2.074056161971484e-01 -2.074056162058674e-01 8.71908e-12 1.17399e-10 3 -2.379115350140603e+00 -2.379115350131118e+00 9.48575e-12 1.12088e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 -1.848209753486514e+01 -1.848209753488087e+01 1.57243e-11 4.02096e-10 2 -8.326925511121258e+00 -8.326925511079173e+00 4.20854e-11 2.59364e-10 3 -2.026050590853468e+01 -2.026050590834927e+01 1.85402e-10 2.37080e-09 * ----------------------------------------------------------------------------------------------------- 14 C 1 4.804922384419669e+00 4.804922384402807e+00 1.68621e-11 2.43507e-10 2 1.457389988513674e+00 1.457389988481961e+00 3.17135e-11 1.99351e-09 * 3 2.765033749913170e+00 2.765033749938573e+00 2.54028e-11 8.16747e-11 ----------------------------------------------------------------------------------------------------- 15 C 1 1.871952377902037e+01 1.871952377898067e+01 3.97051e-11 1.51556e-09 2 3.176304722203729e+00 3.176304722194684e+00 9.04476e-12 2.45629e-10 3 1.110780941255779e+01 1.110780941251857e+01 3.92202e-11 1.33836e-10 ----------------------------------------------------------------------------------------------------- 16 C 1 -1.773294598762990e+00 -1.773294598718222e+00 4.47677e-11 2.59226e-10 2 2.830914432737002e+00 2.830914432619962e+00 1.17041e-10 4.15840e-10 3 5.737714767068897e+00 5.737714766920305e+00 1.48592e-10 1.95424e-09 * ----------------------------------------------------------------------------------------------------- 17 C 1 2.993339218520006e+00 2.993339218567757e+00 4.77507e-11 5.23546e-10 2 8.528164713910195e-01 8.528164714148375e-01 2.38181e-11 5.70698e-10 3 1.343832480630269e+00 1.343832480449784e+00 1.80485e-10 2.14024e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 -3.606526214898911e-01 -3.606526214665650e-01 2.33261e-11 2.22349e-10 2 -1.930647972811249e+00 -1.930647972804260e+00 6.98885e-12 3.68419e-10 3 -8.085576753482406e-01 -8.085576753593405e-01 1.10999e-11 3.11534e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 -2.416954663915892e+00 -2.416954663750696e+00 1.65196e-10 8.01171e-10 2 3.446043782372246e+00 3.446043782397286e+00 2.50409e-11 3.60224e-10 3 -1.275130466496721e+00 -1.275130466521025e+00 2.43048e-11 2.73397e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 2.859743833401224e+00 2.859743833524866e+00 1.23642e-10 5.92720e-10 2 -3.133944462627049e+00 -3.133944462500687e+00 1.26362e-10 4.07298e-10 3 -2.470939686103775e+00 -2.470939686017077e+00 8.66978e-11 5.15689e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 -1.049690932895307e+01 -1.049690932902927e+01 7.62004e-11 4.75570e-10 2 -1.109723528373560e+01 -1.109723528375578e+01 2.01883e-11 7.28029e-10 3 4.352495652598374e+00 4.352495652531777e+00 6.65965e-11 1.20652e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 1.640677804542672e+01 1.640677804546168e+01 3.49551e-11 1.91324e-10 2 1.261198391184354e+01 1.261198391179700e+01 4.65423e-11 1.68090e-10 3 5.760930984688732e+00 5.760930984669200e+00 1.95319e-11 9.40235e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.631060070245538e+00 -1.631060070241222e+00 4.31677e-12 3.66916e-10 2 1.624730828375924e+00 1.624730828387618e+00 1.16938e-11 6.74385e-11 3 -2.417290327500580e+00 -2.417290327317591e+00 1.82989e-10 7.94375e-10 ----------------------------------------------------------------------------------------------------- 24 C 1 -7.142261164173543e-01 -7.142261163667530e-01 5.06013e-11 4.47439e-10 2 -7.912745995550443e-01 -7.912745995681446e-01 1.31003e-11 5.52938e-10 3 -3.071593212274951e+00 -3.071593212377869e+00 1.02917e-10 5.07242e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 -2.064856374916118e+00 -2.064856374984743e+00 6.86255e-11 1.98556e-10 2 -2.024526475688075e+00 -2.024526475640775e+00 4.72991e-11 8.13188e-10 3 -1.264926355007885e+00 -1.264926354948606e+00 5.92795e-11 2.81671e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 5.382484876065141e+00 5.382484876079795e+00 1.46541e-11 7.39046e-10 2 7.795324583245147e-01 7.795324583759931e-01 5.14784e-11 7.29750e-11 3 -3.389685432906467e+00 -3.389685433007511e+00 1.01044e-10 1.30419e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 6.953531667500109e+00 6.953531667442907e+00 5.72022e-11 2.88770e-10 2 -3.246823048743690e+00 -3.246823048680920e+00 6.27698e-11 2.87931e-10 3 2.155552744021345e+00 2.155552744026152e+00 4.80727e-12 1.25429e-09 ----------------------------------------------------------------------------------------------------- 28 C 1 -8.642940354986994e+00 -8.642940355017528e+00 3.05338e-11 4.79664e-10 2 3.919762211292159e+00 3.919762211307788e+00 1.56284e-11 1.26098e-10 3 4.786538955248475e+00 4.786538955321325e+00 7.28502e-11 1.12820e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 9.596801145493445e-01 9.596801146011746e-01 5.18301e-11 5.87242e-10 2 7.427023642413180e-01 7.427023643676364e-01 1.26318e-10 1.11836e-09 3 1.044365445382911e+00 1.044365445228627e+00 1.54284e-10 1.32260e-09 ----------------------------------------------------------------------------------------------------- 30 C 1 -1.550482000020798e+00 -1.550481999943299e+00 7.74985e-11 2.68218e-10 2 -3.334312886930618e+00 -3.334312886950159e+00 1.95413e-11 3.16349e-10 3 -3.433796940629850e-01 -3.433796940664405e-01 3.45551e-12 2.13483e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 8.992057646173097e-01 8.992057646753936e-01 5.80839e-11 1.29142e-10 2 1.212457990791038e+00 1.212457990767193e+00 2.38447e-11 3.69131e-10 3 -4.150961322846525e-01 -4.150961322998164e-01 1.51639e-11 3.62301e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 -3.878653613269865e-01 -3.878653613298119e-01 2.82541e-12 3.03754e-10 2 -1.464114930578521e+00 -1.464114930566481e+00 1.20399e-11 6.38423e-10 3 -4.747046762091373e-01 -4.747046761796343e-01 2.95030e-11 2.54330e-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 dicontinuities. Maximum error obtained for particle = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 6.29943e-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 = 3.60412883759 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 1.938817344469737e-01 1.938817344558872e-01 8.91345e-12 9.47825e-12 2 -1.664937940117718e+00 -1.664937940114213e+00 3.50475e-12 9.70353e-11 3 -2.221438654655668e+00 -2.221438654665638e+00 9.97025e-12 3.04259e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 1.139812753941122e+00 1.139812753987774e+00 4.66516e-11 2.46432e-09 * 2 -4.640781783931535e+00 -4.640781783943638e+00 1.21032e-11 1.46843e-11 3 -4.819155460867699e+00 -4.819155461058864e+00 1.91165e-10 3.28962e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 3.332342618354696e+00 3.332342618387901e+00 3.32050e-11 8.09743e-11 2 -9.071386405836204e-01 -9.071386405849611e-01 1.34071e-12 1.33298e-11 3 -1.437437281379704e+00 -1.437437281383395e+00 3.69060e-12 2.44948e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.614781498430674e+00 -1.614781498424363e+00 6.31140e-12 4.17443e-09 * 2 3.341039093832195e+00 3.341039093842935e+00 1.07403e-11 3.50741e-10 3 3.184174609333684e+00 3.184174609323576e+00 1.01075e-11 2.08228e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.940993515119625e+00 -1.940993515200657e+00 8.10321e-11 1.56420e-09 2 -3.469218328307667e+00 -3.469218328318844e+00 1.11764e-11 1.11953e-08 * 3 -8.467797230139861e-01 -8.467797229913787e-01 2.26074e-11 1.53042e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 2.165113461751198e+00 2.165113461742152e+00 9.04654e-12 1.27272e-10 2 1.170966848972566e+00 1.170966848962114e+00 1.04521e-11 5.51003e-10 3 -1.159733668262465e+00 -1.159733668299628e+00 3.71632e-11 3.86919e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -8.517258075968208e-01 -8.517258075916524e-01 5.16842e-12 6.28453e-11 2 7.972339308131848e-01 7.972339308173975e-01 4.21263e-12 1.17348e-10 3 2.463401247740264e-01 2.463401247522110e-01 2.18155e-11 3.63494e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 2.059177436701070e+00 2.059177436702234e+00 1.16396e-12 1.08469e-09 2 1.102763949719493e+00 1.102763949673657e+00 4.58362e-11 3.46257e-10 3 4.095557038998511e+00 4.095557038832602e+00 1.65908e-10 4.17134e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -5.598001093173170e+00 -5.598001093168393e+00 4.77662e-12 1.20847e-10 2 2.940880634180759e+00 2.940880634195584e+00 1.48250e-11 1.35860e-11 3 -3.726273089893061e+00 -3.726273089886500e+00 6.56053e-12 4.64819e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 3.770473282392214e-01 3.770473282263803e-01 1.28411e-11 7.77124e-11 2 -6.324889461854032e-01 -6.324889461747013e-01 1.07019e-11 1.10189e-09 3 5.307741407701925e-01 5.307741407698394e-01 3.53051e-13 4.29272e-11 ----------------------------------------------------------------------------------------------------- 11 Fe 1 3.647704531967712e+00 3.647704531994605e+00 2.68932e-11 1.18899e-10 2 3.085734953612772e+00 3.085734953609309e+00 3.46301e-12 7.69347e-09 * 3 6.523197458925126e+00 6.523197458909636e+00 1.54898e-11 4.48521e-11 ----------------------------------------------------------------------------------------------------- 12 Fe 1 4.164625133447655e-01 4.164625133798399e-01 3.50744e-11 2.06310e-10 2 -1.189865193278091e+00 -1.189865193278996e+00 9.04832e-13 5.57974e-11 3 -4.107000902974797e-02 -4.107000902563127e-02 4.11670e-12 8.28796e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -4.059496702842774e-01 -4.059496702912275e-01 6.95011e-12 2.09046e-10 2 -4.789498784082601e-01 -4.789498784235518e-01 1.52917e-11 1.10083e-09 3 -5.020822373910342e-01 -5.020822374371980e-01 4.61639e-11 6.75872e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -7.969461512933693e-01 -7.969461512976066e-01 4.23728e-12 9.15612e-11 2 -5.694948102692471e-01 -5.694948102478870e-01 2.13601e-11 1.04050e-10 3 6.998588049614820e-01 6.998588049590865e-01 2.39553e-12 3.94444e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -5.074803304187030e-01 -5.074803304115472e-01 7.15583e-12 2.42054e-09 * 2 1.171216365585485e+00 1.171216365617394e+00 3.19087e-11 1.33403e-09 3 1.775890961676375e+00 1.775890961707111e+00 3.07356e-11 1.79901e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -6.379833088462163e-02 -6.379833087396238e-02 1.06593e-11 6.67698e-10 2 5.239201946724840e-01 5.239201946708759e-01 1.60805e-12 7.89612e-10 3 4.843250520697915e-01 4.843250520744185e-01 4.62697e-12 9.33590e-11 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.078558981814561e+00 -1.078558981819431e+00 4.86988e-12 4.42353e-11 2 3.774271949628653e-01 3.774271949189382e-01 4.39270e-11 5.54436e-10 3 1.889916414189136e+00 1.889916414200845e+00 1.17091e-11 2.56352e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -1.526222401147784e+00 -1.526222401205108e+00 5.73239e-11 6.30271e-11 2 2.844173122798243e+00 2.844173122777945e+00 2.02975e-11 1.19817e-09 3 -1.607472712395044e+00 -1.607472712406283e+00 1.12392e-11 3.89680e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 1.600564367055430e-01 1.600564366914488e-01 1.40943e-11 2.20178e-09 * 2 -7.811845157317741e-01 -7.811845157099182e-01 2.18559e-11 4.04348e-10 3 9.967348082252261e-01 9.967348082508001e-01 2.55740e-11 1.31422e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 4.894881636523553e-01 4.894881636223935e-01 2.99618e-11 5.27617e-10 2 5.588148897846600e-01 5.588148897934143e-01 8.75433e-12 1.74869e-10 3 -7.653947946454801e-01 -7.653947946576296e-01 1.21495e-11 2.71513e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -3.568766541009464e+00 -3.568766541010054e+00 5.90195e-13 7.12959e-11 2 -8.928014894637331e+00 -8.928014894579226e+00 5.81046e-11 1.55906e-10 3 -5.259151138578413e+00 -5.259151138598424e+00 2.00107e-11 1.05909e-08 * ----------------------------------------------------------------------------------------------------- 22 Fe 1 6.204328916052938e+00 6.204328916054155e+00 1.21769e-12 5.82228e-10 2 4.844405410401680e+00 4.844405410375375e+00 2.63052e-11 1.81796e-10 3 -6.191435913546426e+00 -6.191435913550463e+00 4.03677e-12 2.42935e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 1.854586713502673e+00 1.854586713498949e+00 3.72435e-12 1.45549e-10 2 -2.089333336926570e+00 -2.089333336911113e+00 1.54565e-11 2.15429e-10 3 1.612247235590366e+00 1.612247235607629e+00 1.72633e-11 3.27345e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -4.233669963055796e+00 -4.233669963055762e+00 3.37508e-14 2.08450e-10 2 6.537255080182335e+00 6.537255080176996e+00 5.33884e-12 6.64826e-10 3 8.707915145227121e+00 8.707915145277058e+00 4.99369e-11 4.09848e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 9.980973849153085e-01 9.980973848971009e-01 1.82077e-11 4.36653e-11 2 3.964124049529426e-01 3.964124049513870e-01 1.55553e-12 1.79519e-10 3 6.460085284896042e-01 6.460085284334541e-01 5.61501e-11 3.36220e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 5.479269453093647e-01 5.479269453188306e-01 9.46587e-12 3.71606e-10 2 3.061260576705537e-01 3.061260576813717e-01 1.08180e-11 3.52093e-10 3 -1.268233574803209e+00 -1.268233574830264e+00 2.70559e-11 1.53450e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.191537162942883e+01 -1.191537162952354e+01 9.47065e-11 6.22782e-10 2 -1.318898746345138e+01 -1.318898746344663e+01 4.74998e-12 1.15105e-09 3 -3.325425086335597e-01 -3.325425087236419e-01 9.00822e-11 1.69808e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 2.353915148948191e-02 2.353915146500428e-02 2.44776e-11 1.17449e-10 2 -8.564573479052393e-01 -8.564573478496591e-01 5.55802e-11 3.20818e-10 3 -2.435591592033883e-01 -2.435591591164019e-01 8.69864e-11 2.82405e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 8.499780527149990e-01 8.499780526831939e-01 3.18051e-11 7.26892e-11 2 -2.033147159380958e+00 -2.033147159391663e+00 1.07043e-11 2.93590e-09 * 3 -9.130823785497261e-02 -9.130823797904929e-02 1.24077e-10 9.26838e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -9.769956061164362e-01 -9.769956061350775e-01 1.86413e-11 2.95946e-10 2 -4.872879030872236e-01 -4.872879031218006e-01 3.45770e-11 7.65707e-09 * 3 -6.367371110864287e-01 -6.367371110684708e-01 1.79580e-11 5.92147e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -5.403752600306271e-01 -5.403752601075341e-01 7.69070e-11 1.05247e-10 2 -6.630068320612856e-01 -6.630068320851568e-01 2.38711e-11 2.88704e-11 3 -9.415332912940532e-01 -9.415332912634021e-01 3.06510e-11 3.80811e-09 * ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.116009263671534e+01 1.116009263678238e+01 6.70362e-11 7.46843e-10 2 1.258192484212109e+01 1.258192484223437e+01 1.13280e-10 4.01611e-10 3 6.983982433037013e-01 6.983982433406724e-01 3.69711e-11 8.25501e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 29, direction = 3: |F_model - F_numer| error = ----------------------- = 1.35888e-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 = 3.17741505374 | (Configuration in file "config-CFe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 2.341226021151162e+00 2.341226021157929e+00 6.76659e-12 3.93758e-10 2 8.662597920896206e-01 8.662597920919807e-01 2.36011e-12 5.57947e-10 3 2.181301717897268e+00 2.181301717907962e+00 1.06937e-11 1.48440e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 2.152828416440722e-01 2.152828416979027e-01 5.38304e-11 2.66677e-10 2 3.361761576785889e+00 3.361761577029049e+00 2.43161e-10 1.18537e-07 * 3 -2.410170923028488e+00 -2.410170923017666e+00 1.08220e-11 8.74674e-11 ----------------------------------------------------------------------------------------------------- 3 Fe 1 9.292613019121837e-01 9.292613019167445e-01 4.56080e-12 2.80031e-10 2 -2.366610943544964e+01 -2.366610943553059e+01 8.09415e-11 3.98927e-10 3 -3.236565690841046e+01 -3.236565690838921e+01 2.12594e-11 1.50594e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -6.837775498620030e+00 -6.837775498654111e+00 3.40812e-11 3.97256e-10 2 9.878760354129907e+00 9.878760354105378e+00 2.45297e-11 2.18874e-10 3 -4.571296537684892e+00 -4.571296537700555e+00 1.56630e-11 4.50640e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 6.610679004233847e+00 6.610679004227965e+00 5.88241e-12 3.56052e-10 2 -9.617583155171672e-01 -9.617583155140743e-01 3.09286e-12 1.51446e-10 3 -7.052372870344042e-01 -7.052372870594328e-01 2.50285e-11 5.99966e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 5.350503989695065e+00 5.350503989705722e+00 1.06573e-11 1.71550e-10 2 -3.669023172597610e-01 -3.669023172704332e-01 1.06722e-11 1.15850e-10 3 -8.972657777609635e+00 -8.972657777631305e+00 2.16698e-11 2.69118e-10 ----------------------------------------------------------------------------------------------------- 7 C 1 5.179067524142048e+00 5.179067524140568e+00 1.47971e-12 2.14594e-10 2 -6.907269620834263e+00 -6.907269620854785e+00 2.05223e-11 3.31823e-11 3 -1.506974954294635e+00 -1.506974954308892e+00 1.42564e-11 1.15545e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 -1.799370457024848e+01 -1.799370457021502e+01 3.34559e-11 2.97404e-09 * 2 7.908077354094390e+00 7.908077354101029e+00 6.63913e-12 3.85941e-10 3 1.199246207173249e+01 1.199246207185966e+01 1.27173e-10 2.92983e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 1.790357063556736e+00 1.790357063500533e+00 5.62030e-11 3.60923e-10 2 -9.912746675800966e-01 -9.912746676025636e-01 2.24669e-11 8.32593e-10 3 1.026143281361720e+00 1.026143281303538e+00 5.81817e-11 7.88778e-10 ----------------------------------------------------------------------------------------------------- 10 C 1 1.147579777282101e+00 1.147579777371188e+00 8.90872e-11 1.16743e-09 2 -1.376893596251712e+00 -1.376893596282562e+00 3.08500e-11 1.98207e-10 3 2.010642863625506e+00 2.010642863628818e+00 3.31202e-12 7.05032e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.724220148774576e+00 -3.724220148767801e+00 6.77414e-12 8.94169e-10 2 -1.539678313416683e+00 -1.539678313442994e+00 2.63110e-11 2.00034e-10 3 -2.167488845015924e+00 -2.167488844922179e+00 9.37450e-11 2.72820e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -2.076553941290532e+01 -2.076553941289836e+01 6.95621e-12 2.24706e-10 2 5.913250527913196e+01 5.913250527912596e+01 6.00409e-12 1.57357e-10 3 -5.018330202450208e+01 -5.018330202447380e+01 2.82796e-11 6.73090e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -5.870056564264415e+00 -5.870056564394571e+00 1.30156e-10 6.24222e-10 2 -3.488861994644027e+00 -3.488861994773188e+00 1.29161e-10 1.47744e-09 3 -2.240043419498009e-01 -2.240043419325945e-01 1.72064e-11 7.02974e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 5.537008054152094e+00 5.537008054147409e+00 4.68425e-12 7.79108e-10 2 3.539597416153982e+00 3.539597416147949e+00 6.03340e-12 8.73049e-10 3 1.813751782850084e+00 1.813751782829462e+00 2.06217e-11 4.17239e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 1.593269005746094e+00 1.593269005743550e+00 2.54330e-12 5.40505e-11 2 2.536063374375717e+00 2.536063374344652e+00 3.10645e-11 1.58796e-10 3 7.324134639936389e-01 7.324134639365645e-01 5.70745e-11 1.17749e-10 ----------------------------------------------------------------------------------------------------- 16 C 1 -1.520936800884615e+00 -1.520936800913589e+00 2.89742e-11 1.17807e-10 2 5.688607196500920e-01 5.688607196386906e-01 1.14014e-11 3.83379e-09 * 3 -1.092454971276274e+00 -1.092454971220105e+00 5.61691e-11 1.84996e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.486804733820359e+01 -1.486804733810949e+01 9.40954e-11 1.38090e-08 * 2 -5.686022086861083e+00 -5.686022086862708e+00 1.62537e-12 1.44404e-09 3 1.701070940976292e+01 1.701070940973352e+01 2.93952e-11 4.13731e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 1.648905788020331e+00 1.648905787969952e+00 5.03790e-11 3.03934e-10 2 2.930805062816989e+01 2.930805062816949e+01 4.01457e-13 1.43476e-09 3 1.432922261991149e+01 1.432922262010412e+01 1.92637e-10 2.54690e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -8.294766151884167e+00 -8.294766151841596e+00 4.25704e-11 3.27026e-10 2 -6.634234288248470e+00 -6.634234288206936e+00 4.15339e-11 9.96481e-10 3 2.799504469388054e+00 2.799504469633553e+00 2.45499e-10 5.64906e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 2.189617722718298e+00 2.189617722712615e+00 5.68301e-12 2.44885e-10 2 8.633669584726213e-02 8.633669585359278e-02 6.33066e-12 6.66855e-10 3 -2.755747074700613e+00 -2.755747074710811e+00 1.01981e-11 3.98131e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 1.488519139601159e+01 1.488519139597678e+01 3.48095e-11 3.02397e-09 * 2 -9.224663316507417e+00 -9.224663316465559e+00 4.18581e-11 2.64220e-09 3 3.060816366199154e+00 3.060816366186843e+00 1.23110e-11 2.72002e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.208981117410276e+00 1.208981117438858e+00 2.85820e-11 6.96898e-10 2 -1.081580977704778e+00 -1.081580977646833e+00 5.79445e-11 4.34526e-10 3 -1.278088871645916e+00 -1.278088871630169e+00 1.57470e-11 1.07981e-10 ----------------------------------------------------------------------------------------------------- 23 C 1 -9.287945524302467e-01 -9.287945524340064e-01 3.75977e-12 2.01025e-10 2 2.407746233529940e+00 2.407746233528937e+00 1.00275e-12 4.25038e-11 3 -1.238945493798046e+00 -1.238945493798674e+00 6.28386e-13 5.66021e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 7.663538476348335e+00 7.663538476319350e+00 2.89848e-11 3.87101e-10 2 2.587671536811603e+00 2.587671536711330e+00 1.00273e-10 3.48831e-10 3 2.151019000155532e+00 2.151019000110741e+00 4.47908e-11 1.60565e-08 * ----------------------------------------------------------------------------------------------------- 25 Fe 1 2.023016214592603e+01 2.023016214591121e+01 1.48184e-11 3.26978e-10 2 -5.867147335753334e+01 -5.867147335747899e+01 5.43565e-11 8.31903e-09 * 3 4.788853165042159e+01 4.788853165050843e+01 8.68354e-11 3.57133e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 1.465467098124235e+00 1.465467098125108e+00 8.73301e-13 6.98777e-10 2 -8.659962433384327e-01 -8.659962434080422e-01 6.96094e-11 5.52300e-09 * 3 1.345572672189968e+00 1.345572672204714e+00 1.47462e-11 3.91445e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.453110602439717e+00 -1.453110602372492e+00 6.72249e-11 6.46103e-09 * 2 4.853720002499640e+00 4.853720002695709e+00 1.96070e-10 9.34088e-11 3 2.056327283887233e+00 2.056327283889346e+00 2.11298e-12 1.09759e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 3.557572028026674e+00 3.557572028019463e+00 7.21112e-12 6.90412e-11 2 -3.339322467694193e+00 -3.339322467703343e+00 9.15001e-12 9.55660e-10 3 1.140406114038712e-01 1.140406113824541e-01 2.14172e-11 1.62060e-09 ----------------------------------------------------------------------------------------------------- 29 C 1 1.425069380823658e+00 1.425069380947092e+00 1.23435e-10 3.58817e-10 2 -6.511541270982615e-01 -6.511541271629742e-01 6.47127e-11 1.62290e-09 3 2.425331171783591e+00 2.425331171758534e+00 2.50573e-11 5.92232e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 -5.689496481270993e-01 -5.689496481205371e-01 6.56220e-12 3.56026e-11 2 -1.701401047710251e+00 -1.701401047714364e+00 4.11315e-12 1.20218e-10 3 -7.753968180032462e-01 -7.753968179918985e-01 1.13477e-11 1.58479e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -1.249173534077953e+00 -1.249173534146555e+00 6.86020e-11 1.73933e-09 2 2.051596201443533e+00 2.051596201453106e+00 9.57279e-12 8.42749e-10 3 -3.105434895674241e-01 -3.105434896301885e-01 6.27644e-11 1.13877e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 -8.936649140646261e-01 -8.936649140516807e-01 1.29454e-11 1.17575e-10 2 -1.932410991063838e+00 -1.932410991065891e+00 2.05325e-12 1.79489e-10 3 -2.379824118042280e+00 -2.379824118050851e+00 8.57137e-12 9.23186e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 2, direction = 1: |F_model - F_numer| error = ----------------------- = 2.50045e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.35888e-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 1.35888e-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.