!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000 Supported species : Al Mg 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 = Al | a0 = 8.5 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 5.313021085472849e-01 5.313021084025231e-01 1.44762e-10 4.12870e-09 * 2 2.672441834130929e-01 2.672441835204630e-01 1.07370e-10 7.39714e-10 3 2.958736367955142e-01 2.958736368045445e-01 9.03033e-12 4.97812e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -2.816520127919172e-01 -2.816520127803875e-01 1.15297e-11 1.03905e-09 2 5.159856183366307e-01 5.159856183628019e-01 2.61712e-11 5.74405e-10 3 1.007189329129519e+00 1.007189329106743e+00 2.27753e-11 1.38978e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 2.063806560641277e-01 2.063806561001501e-01 3.60224e-11 2.72535e-11 2 5.751325985488200e-01 5.751325986073941e-01 5.85740e-11 5.22050e-10 3 -2.021461358353912e-01 -2.021461358060535e-01 2.93377e-11 9.61195e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 9.829079886936191e-01 9.829079886934395e-01 1.79523e-13 9.90790e-11 2 2.587413603787616e-01 2.587413603814174e-01 2.65576e-12 1.52784e-10 3 2.738125902098583e-01 2.738125902375664e-01 2.77081e-11 8.41806e-11 ----------------------------------------------------------------------------------------------------- 5 Al 1 2.190892717090888e-01 2.190892717940934e-01 8.50045e-11 2.38415e-09 2 5.238429843672371e-01 5.238429843848106e-01 1.75735e-11 3.56531e-10 3 7.262024642841185e-01 7.262024642860985e-01 1.97997e-12 1.53685e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -8.422585616970069e-01 -8.422585616963438e-01 6.63025e-13 1.62316e-09 2 2.788803687980376e-01 2.788803687952894e-01 2.74814e-12 1.26723e-10 3 8.637763519507226e-01 8.637763519163497e-01 3.43728e-11 1.38761e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 -3.112966701529664e-01 -3.112966701167220e-01 3.62444e-11 5.21498e-10 2 -4.962170600823837e-01 -4.962170600890049e-01 6.62120e-12 1.00784e-10 3 -1.257803059429337e+00 -1.257803059434038e+00 4.70068e-12 1.58439e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -6.395769750878922e-01 -6.395769751735986e-01 8.57063e-11 2.56467e-10 2 -4.344007855218465e-01 -4.344007855289319e-01 7.08539e-12 1.05068e-10 3 -2.629504544901023e-01 -2.629504545335325e-01 4.34301e-11 2.27084e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 5.609485508438545e-01 5.609485508251414e-01 1.87131e-11 5.33097e-10 2 -4.123180037444253e-01 -4.123180037041515e-01 4.02738e-11 6.64425e-11 3 5.798829469553151e-01 5.798829469794933e-01 2.41782e-11 1.28741e-08 * ----------------------------------------------------------------------------------------------------- 10 Al 1 -3.181507281667108e-01 -3.181507281708540e-01 4.14330e-12 6.14428e-10 2 -4.855274233524993e-01 -4.855274233589799e-01 6.48059e-12 1.44907e-09 3 2.046020166456577e-01 2.046020166475116e-01 1.85391e-12 2.34095e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -1.051791346056544e-01 -1.051791348281685e-01 2.22514e-10 1.47964e-10 2 -3.509126790435530e-01 -3.509126791270943e-01 8.35413e-11 2.27844e-10 3 -7.171712908868960e-02 -7.171712904063531e-02 4.80543e-11 1.81057e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 7.760378217196513e-01 7.760378217091295e-01 1.05218e-11 2.45235e-10 2 -3.899851082730016e-01 -3.899851082814142e-01 8.41266e-12 4.13444e-11 3 1.880443629055198e-01 1.880443629155555e-01 1.00356e-11 1.56655e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -6.128583400383183e-01 -6.128583400628511e-01 2.45328e-11 3.75075e-10 2 -7.316849782458008e-01 -7.316849782520416e-01 6.24079e-12 3.14256e-10 3 -7.065247885870491e-01 -7.065247886294154e-01 4.23662e-11 1.43807e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -4.582143794104958e-01 -4.582143794087489e-01 1.74688e-12 1.63626e-10 2 -3.452173427419148e-01 -3.452173427262364e-01 1.56783e-11 1.90604e-10 3 5.699885750515709e-01 5.699885750385898e-01 1.29811e-11 2.13898e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 6.171039932342596e-01 6.171039932262093e-01 8.05023e-12 7.98142e-11 2 -4.808928696666794e-01 -4.808928696464577e-01 2.02218e-11 4.88846e-09 * 3 3.541447667532702e-01 3.541447667527382e-01 5.31963e-13 6.67956e-11 ----------------------------------------------------------------------------------------------------- 16 Al 1 4.117338553411670e-01 4.117338553246733e-01 1.64936e-11 9.42374e-10 2 2.859132211359105e-01 2.859132210941346e-01 4.17759e-11 6.41298e-10 3 6.019714536864260e-01 6.019714536881722e-01 1.74616e-12 2.98260e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 5.705943942236738e-01 5.705943941869911e-01 3.66827e-11 3.00757e-11 2 6.482725372057712e-01 6.482725371844370e-01 2.13342e-11 9.14598e-11 3 -1.783348853613541e-01 -1.783348852843819e-01 7.69722e-11 2.21060e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 1.549619107733869e-01 1.549619108485445e-01 7.51576e-11 2.40130e-10 2 5.050788450719657e-01 5.050788449112860e-01 1.60680e-10 1.02462e-09 3 5.084101191612669e-01 5.084101190724853e-01 8.87815e-11 2.79594e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 2.476879614904113e-01 2.476879614867578e-01 3.65347e-12 3.25718e-10 2 7.762827536062769e-01 7.762827536268977e-01 2.06208e-11 4.13682e-11 3 -6.783718569015748e-01 -6.783718568612362e-01 4.03385e-11 6.09831e-11 ----------------------------------------------------------------------------------------------------- 20 Al 1 8.091403761427943e-01 8.091403761410189e-01 1.77547e-12 5.87447e-10 2 2.469564066454186e-01 2.469564067515139e-01 1.06095e-10 3.08280e-09 * 3 -7.986449914987138e-01 -7.986449915293705e-01 3.06567e-11 1.75731e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -6.853590408901664e-01 -6.853590409062728e-01 1.61063e-11 3.20024e-09 * 2 6.961233030781075e-01 6.961233031480837e-01 6.99761e-11 8.83879e-10 3 1.925366709135562e-01 1.925366708253097e-01 8.82465e-11 1.38968e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 -5.431902039644425e-01 -5.431902040962223e-01 1.31780e-10 5.50464e-10 2 1.267326223339821e+00 1.267326223287365e+00 5.24563e-11 1.58413e-09 3 9.856608359393479e-01 9.856608359804589e-01 4.11110e-11 1.48571e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 -5.313760774244523e-01 -5.313760774028460e-01 2.16063e-11 6.43999e-10 2 4.162433579114155e-01 4.162433579179753e-01 6.55981e-12 7.61351e-10 3 -4.301667027165508e-01 -4.301667027084485e-01 8.10230e-12 1.10797e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 -6.234780742265610e-02 -6.234780742651060e-02 3.85449e-12 6.57406e-10 2 1.522014280782484e-01 1.522014280357634e-01 4.24849e-11 2.15992e-10 3 -1.052555403399605e+00 -1.052555403533380e+00 1.33775e-10 1.15106e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 3.595735356958231e-01 3.595735357441113e-01 4.82882e-11 7.37066e-10 2 -4.413771010053581e-01 -4.413771009769780e-01 2.83801e-11 2.04943e-10 3 3.581090918442771e-01 3.581090918211641e-01 2.31130e-11 2.92586e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -3.454881570212130e-01 -3.454881569798734e-01 4.13397e-11 3.67840e-10 2 -3.475533177202602e-01 -3.475533177418043e-01 2.15441e-11 3.07638e-10 3 -4.538343489584531e-01 -4.538343489439514e-01 1.45018e-11 4.48990e-11 ----------------------------------------------------------------------------------------------------- 27 Al 1 6.545541208936788e-01 6.545541207835688e-01 1.10110e-10 2.62789e-09 * 2 -1.556414909615331e+00 -1.556414910047330e+00 4.31999e-10 2.97270e-09 * 3 -5.611235783242123e-01 -5.611235782776368e-01 4.65755e-11 4.58139e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -2.542111299843195e-01 -2.542111300659698e-01 8.16503e-11 4.74817e-10 2 3.708501411002762e-01 3.708501408998975e-01 2.00379e-10 6.94344e-10 3 -5.433193430689389e-01 -5.433193430526445e-01 1.62944e-11 2.16538e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.794738047949791e-01 -2.794738048374934e-01 4.25143e-11 1.46956e-09 2 -4.057565300549858e-01 -4.057565301054567e-01 5.04709e-11 6.53293e-10 3 3.362333049148393e-01 3.362333050600175e-01 1.45178e-10 3.05943e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.047240646655381e-01 -7.047240646357121e-01 2.98259e-11 1.46746e-10 2 -3.172147571610742e-01 -3.172147571706528e-01 9.57862e-12 3.88042e-11 3 1.846991602160248e-01 1.846991602053240e-01 1.07007e-11 2.64486e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -2.929655406654093e-01 -2.929655407036094e-01 3.82002e-11 1.06482e-10 2 -3.774242015229762e-01 -3.774242015572433e-01 3.42670e-11 4.45877e-10 3 -5.645307584863025e-01 -5.645307584776910e-01 8.61156e-12 9.81630e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 1.663060834113168e-01 1.663060834528341e-01 4.15173e-11 3.23667e-10 2 -2.121782632637016e-01 -2.121782632707884e-01 7.08672e-12 2.65046e-11 3 -4.691142412105294e-01 -4.691142412041974e-01 6.33199e-12 4.95871e-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 = 11, direction = 1: |F_model - F_numer| error = ----------------------- = 2.11557e-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. MONOATOMIC STRUCTURE -- Species = Mg | a0 = 4.505757522583007 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 2.804073708381094e-02 2.804073708526844e-02 1.45750e-12 1.62757e-11 2 -4.732318700710539e-02 -4.732318701871218e-02 1.16068e-11 3.03542e-11 3 -3.805417689171078e-02 -3.805417689824357e-02 6.53279e-12 2.43928e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 4.569402703342736e-01 4.569402703691464e-01 3.48728e-11 4.38398e-10 2 1.615098648436631e-01 1.615098651503290e-01 3.06666e-10 3.86639e-10 3 -1.573359178426716e-01 -1.573359177969061e-01 4.57654e-11 2.62172e-10 ----------------------------------------------------------------------------------------------------- 3 Mg 1 8.787848308900266e-01 8.787848308712876e-01 1.87390e-11 1.31228e-10 2 -5.603633407510076e-01 -5.603633408126701e-01 6.16626e-11 1.36606e-10 3 -1.937337946923947e-01 -1.937337946744138e-01 1.79810e-11 7.37063e-10 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -6.953669934201019e-01 -6.953669934348790e-01 1.47771e-11 2.32117e-10 2 8.966347990622460e-01 8.966347990525784e-01 9.66760e-12 3.50637e-10 3 1.319562329432426e-01 1.319562329213488e-01 2.18938e-11 4.09901e-10 ----------------------------------------------------------------------------------------------------- 5 Mg 1 -3.215514069776695e-01 -3.215514069929582e-01 1.52887e-11 1.89921e-10 2 -2.235851098439580e-01 -2.235851098393287e-01 4.62930e-12 1.54240e-10 3 -1.245695236881559e-02 -1.245695239925246e-02 3.04369e-11 3.57463e-10 ----------------------------------------------------------------------------------------------------- 6 Mg 1 9.950493249483186e-02 9.950493250508362e-02 1.02518e-11 1.95202e-11 2 1.441061529609419e-01 1.441061529678525e-01 6.91058e-12 1.41831e-10 3 3.216786385891438e-01 3.216786386329000e-01 4.37562e-11 1.20895e-10 ----------------------------------------------------------------------------------------------------- 7 Mg 1 2.785589254703452e-01 2.785589254709537e-01 6.08569e-13 2.10925e-11 2 -3.730598933757959e-01 -3.730598933825954e-01 6.79945e-12 1.42444e-10 3 -5.567028547614145e-01 -5.567028547608522e-01 5.62217e-13 1.41988e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -6.609414305725619e-01 -6.609414305724532e-01 1.08691e-13 1.83828e-10 2 5.203812729844584e-01 5.203812730419620e-01 5.75037e-11 1.70238e-10 3 -2.417740210190424e-01 -2.417740210671731e-01 4.81307e-11 1.39694e-10 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -3.693992111826757e-01 -3.693992111586041e-01 2.40716e-11 7.53729e-11 2 2.980307657779892e-03 2.980307661229168e-03 3.44928e-12 2.22645e-11 3 -1.834389517113777e-01 -1.834389517036739e-01 7.70373e-12 8.82523e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -1.384179909818913e-02 -1.384179909640192e-02 1.78722e-12 4.92144e-11 2 -9.153262401753028e-02 -9.153262401431932e-02 3.21096e-12 5.43144e-11 3 -6.399243445639630e-02 -6.399243444642221e-02 9.97409e-12 1.31945e-10 ----------------------------------------------------------------------------------------------------- 11 Mg 1 7.286558183373054e-01 7.286558183628650e-01 2.55596e-11 5.18001e-11 2 -4.960883842976080e-01 -4.960883843165323e-01 1.89243e-11 8.37459e-09 * 3 8.743046901869809e-01 8.743046901753422e-01 1.16387e-11 5.11160e-10 ----------------------------------------------------------------------------------------------------- 12 Mg 1 1.349095835828184e-01 1.349095835575043e-01 2.53140e-11 1.35787e-10 2 4.074212291772257e-01 4.074212291427415e-01 3.44842e-11 3.90627e-10 3 -3.389796027182947e-01 -3.389796027218160e-01 3.52129e-12 1.06238e-09 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -2.318779807038780e-01 -2.318779806968051e-01 7.07293e-12 2.89896e-09 * 2 1.420275680924529e-01 1.420275681207424e-01 2.82895e-11 2.13633e-10 3 -5.208242038588264e-02 -5.208242036864826e-02 1.72344e-11 2.46191e-10 ----------------------------------------------------------------------------------------------------- 14 Mg 1 -2.250634858423338e-01 -2.250634858449924e-01 2.65868e-12 3.98726e-11 2 -2.360997484732918e-01 -2.360997484670973e-01 6.19452e-12 1.88376e-11 3 2.409210903961528e-01 2.409210903893864e-01 6.76637e-12 3.34807e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 3.282797076501170e-01 3.282797076724130e-01 2.22960e-11 3.36590e-10 2 2.343281329606452e-01 2.343281329804903e-01 1.98451e-11 3.77426e-11 3 -3.116043929699674e-01 -3.116043929790502e-01 9.08273e-12 3.47220e-10 ----------------------------------------------------------------------------------------------------- 16 Mg 1 3.403479835540379e-01 3.403479835582837e-01 4.24571e-12 4.11646e-11 2 -2.909711109572471e-01 -2.909711109592212e-01 1.97409e-12 9.01092e-10 3 3.856418193532232e-01 3.856418194886547e-01 1.35432e-10 3.76065e-09 * ----------------------------------------------------------------------------------------------------- 17 Mg 1 -3.289113883366043e-01 -3.289113883315198e-01 5.08443e-12 1.26411e-10 2 -3.869446849841552e-01 -3.869446849651630e-01 1.89921e-11 6.99714e-11 3 2.918706914428149e-01 2.918706914784799e-01 3.56650e-11 3.74241e-10 ----------------------------------------------------------------------------------------------------- 18 Mg 1 3.745038683754944e-01 3.745038683677225e-01 7.77184e-12 5.89899e-11 2 1.052511315082421e+00 1.052511315055041e+00 2.73794e-11 1.83851e-10 3 1.835431369208986e-01 1.835431369112518e-01 9.64678e-12 3.10884e-09 * ----------------------------------------------------------------------------------------------------- 19 Mg 1 1.839864856197271e-01 1.839864856359525e-01 1.62255e-11 1.50273e-10 2 -1.573161282554325e-01 -1.573161282970394e-01 4.16068e-11 5.83749e-11 3 -2.713080319342995e-01 -2.713080319411397e-01 6.84020e-12 1.65330e-10 ----------------------------------------------------------------------------------------------------- 20 Mg 1 5.702715453117838e-02 5.702715452627271e-02 4.90567e-12 2.53744e-09 * 2 5.069948056281841e-01 5.069948055922806e-01 3.59035e-11 3.74766e-11 3 -2.148802570146181e-01 -2.148802570402727e-01 2.56546e-11 2.54928e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -3.556592338060161e-01 -3.556592338051512e-01 8.64808e-13 7.78921e-11 2 -4.021322552998053e-01 -4.021322553024387e-01 2.63339e-12 4.94739e-10 3 4.942254424683472e-01 4.942254424682248e-01 1.22458e-13 1.30959e-08 * ----------------------------------------------------------------------------------------------------- 22 Mg 1 2.554439647629526e-02 2.554439647307071e-02 3.22455e-12 3.81768e-10 2 4.972485575324249e-01 4.972485575327907e-01 3.65818e-13 6.43275e-11 3 5.739284908620674e-01 5.739284908561626e-01 5.90483e-12 4.31942e-10 ----------------------------------------------------------------------------------------------------- 23 Mg 1 -1.832477930071399e-01 -1.832477930023269e-01 4.81296e-12 9.92591e-11 2 2.512200569847040e-01 2.512200570059270e-01 2.12230e-11 9.25237e-11 3 -2.417519772365642e-01 -2.417519772426731e-01 6.10892e-12 4.18059e-10 ----------------------------------------------------------------------------------------------------- 24 Mg 1 3.661306675992589e-01 3.661306675978291e-01 1.42975e-12 7.73620e-11 2 2.090898542079411e-01 2.090898542157673e-01 7.82618e-12 9.53697e-11 3 -8.740751216836964e-02 -8.740751218822172e-02 1.98521e-11 4.41750e-10 ----------------------------------------------------------------------------------------------------- 25 Mg 1 2.749841230235590e-01 2.749841230127659e-01 1.07930e-11 5.03487e-11 2 -7.224854344118995e-01 -7.224854344198696e-01 7.97007e-12 8.43917e-11 3 4.359961336094998e-01 4.359961336154202e-01 5.92038e-12 2.02378e-11 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -4.519768637115869e-01 -4.519768636684283e-01 4.31585e-11 1.53772e-10 2 2.222300613130495e-01 2.222300613185494e-01 5.49991e-12 1.22453e-08 * 3 -1.349756000805589e+00 -1.349756000809413e+00 3.82361e-12 1.54312e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -2.152071181395954e-01 -2.152071181299377e-01 9.65772e-12 1.05758e-10 2 -1.350982478435798e+00 -1.350982478424785e+00 1.10130e-11 6.45521e-11 3 9.654806715292995e-02 9.654806716415686e-02 1.12269e-11 8.67910e-12 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -3.221865131753317e-01 -3.221865131737211e-01 1.61060e-12 2.19484e-11 2 1.750858757353900e-01 1.750858757319574e-01 3.43256e-12 1.41398e-10 3 -1.961421631198421e-02 -1.961421628904775e-02 2.29365e-11 1.36586e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -6.672732442332188e-01 -6.672732442080268e-01 2.51920e-11 6.19452e-11 2 2.087364640657593e-01 2.087364640101722e-01 5.55871e-11 1.90059e-10 3 3.610765578240964e-01 3.610765578172255e-01 6.87095e-12 9.45533e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 -3.085455754394217e-01 -3.085455754412313e-01 1.80961e-12 1.05852e-10 2 -1.873828352826114e-01 -1.873828352783123e-01 4.29909e-12 1.96651e-11 3 -3.133067258235639e-01 -3.133067258045896e-01 1.89743e-11 3.59944e-11 ----------------------------------------------------------------------------------------------------- 31 Mg 1 -2.396590847366462e-01 -2.396590847451336e-01 8.48741e-12 1.42748e-10 2 -3.680108656094714e-01 -3.680108656100957e-01 6.24334e-13 6.61654e-12 3 -1.627827352767343e-01 -1.627827352944947e-01 1.77604e-11 9.13037e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 1.034509637359891e+00 1.034509637366184e+00 6.29341e-12 3.19866e-11 2 2.617717627134304e-01 2.617717627179231e-01 4.49268e-12 5.76975e-11 3 4.192719846402937e-01 4.192719846293814e-01 1.09123e-11 2.32008e-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 = 5, direction = 3: |F_model - F_numer| error = ----------------------- = 2.44336e-09 max{|F_numer|, eps} ERROR: Unable to perform verification check. Message = Calling "kim_model.compute" failed.