!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_OBrienBarrPrice_2018_PtAu__MO_946831081299_001 Supported species : Au Pt 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 = Au | a0 = 4.152944564819336 | (Configuration in file "config-Au.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 1.095441744609366e+00 1.095441744590786e+00 1.85805e-11 1.31837e-10 2 9.517137309784913e-01 9.517137309780751e-01 4.16223e-13 1.01822e-10 3 1.015195978025982e+00 1.015195977995090e+00 3.08924e-11 2.28581e-10 ----------------------------------------------------------------------------------------------------- 2 Au 1 -1.055666212458998e+00 -1.055666212351787e+00 1.07212e-10 5.98492e-10 2 5.647295402072220e-01 5.647295402365927e-01 2.93707e-11 4.30436e-11 3 8.490838632281278e-01 8.490838631191920e-01 1.08936e-10 4.87394e-10 ----------------------------------------------------------------------------------------------------- 3 Au 1 -3.360471817286816e-01 -3.360471817267340e-01 1.94761e-12 2.37878e-10 2 6.604408906432415e-01 6.604408907079788e-01 6.47373e-11 1.57427e-10 3 -5.437082196987163e-01 -5.437082197092877e-01 1.05714e-11 1.05833e-09 ----------------------------------------------------------------------------------------------------- 4 Au 1 1.027273459454557e+00 1.027273459506829e+00 5.22722e-11 4.41496e-10 2 -3.293005967257881e-01 -3.293005968186765e-01 9.28884e-11 7.29525e-09 * 3 -2.134381854305066e-01 -2.134381854428944e-01 1.23878e-11 6.53377e-11 ----------------------------------------------------------------------------------------------------- 5 Au 1 7.757627023233049e-01 7.757627023296242e-01 6.31928e-12 7.93620e-11 2 2.026743480341062e-01 2.026743480053082e-01 2.87980e-11 5.63319e-10 3 7.125929139270903e-01 7.125929140498009e-01 1.22711e-10 2.67414e-10 ----------------------------------------------------------------------------------------------------- 6 Au 1 -1.214511736914654e+00 -1.214511736919795e+00 5.14122e-12 5.57740e-10 2 -6.837319643099304e-06 -6.837359571858245e-06 3.99288e-11 1.05505e-10 3 1.199581930568465e+00 1.199581930519167e+00 4.92981e-11 5.68742e-10 ----------------------------------------------------------------------------------------------------- 7 Au 1 4.380640922079413e-01 4.380640922204186e-01 1.24773e-11 7.53129e-10 2 -2.193797586865478e+00 -2.193797586765045e+00 1.00433e-10 1.92947e-10 3 -3.337195324652195e+00 -3.337195324548130e+00 1.04065e-10 2.64973e-10 ----------------------------------------------------------------------------------------------------- 8 Au 1 -1.772774866675896e+00 -1.772774866707551e+00 3.16549e-11 1.31522e-10 2 -1.116501976717350e+00 -1.116501976731125e+00 1.37750e-11 5.69579e-10 3 -1.383683126915147e+00 -1.383683126799054e+00 1.16093e-10 6.92484e-10 ----------------------------------------------------------------------------------------------------- 9 Au 1 8.555804479656740e-01 8.555804479950416e-01 2.93676e-11 1.12848e-10 2 -8.540547407848019e-04 -8.540547613496536e-04 2.05649e-11 2.80610e-10 3 9.903041315048173e-01 9.903041316309228e-01 1.26105e-10 2.92329e-10 ----------------------------------------------------------------------------------------------------- 10 Au 1 -4.477476313537453e-01 -4.477476312996503e-01 5.40950e-11 5.80939e-11 2 -8.916874312002918e-01 -8.916874311816165e-01 1.86753e-11 2.30730e-10 3 8.543533242957987e-01 8.543533242721116e-01 2.36871e-11 4.93799e-10 ----------------------------------------------------------------------------------------------------- 11 Au 1 4.563817122869467e-01 4.563817123058310e-01 1.88843e-11 2.26365e-10 2 -6.664173587387965e-01 -6.664173587501739e-01 1.13775e-11 5.81282e-10 3 -1.815364429445199e+00 -1.815364429473334e+00 2.81344e-11 4.44251e-10 ----------------------------------------------------------------------------------------------------- 12 Au 1 9.368855399204903e-01 9.368855399682537e-01 4.77635e-11 7.73088e-10 2 -5.352444730948982e-01 -5.352444728869740e-01 2.07924e-10 5.76940e-10 3 -4.789987938823743e-01 -4.789987938825725e-01 1.98175e-13 1.10594e-10 ----------------------------------------------------------------------------------------------------- 13 Au 1 -1.118261746123301e+00 -1.118261746076407e+00 4.68943e-11 9.93153e-10 2 -6.728985347995197e-01 -6.728985348483788e-01 4.88591e-11 2.51785e-10 3 -2.479605513614164e+00 -2.479605513491705e+00 1.22458e-10 2.80332e-10 ----------------------------------------------------------------------------------------------------- 14 Au 1 -8.819036763842193e-01 -8.819036774457398e-01 1.06152e-09 6.55499e-09 * 2 -7.474876291271730e-01 -7.474876290960835e-01 3.10896e-11 4.98939e-10 3 7.694030770493523e-01 7.694030771747701e-01 1.25418e-10 1.86414e-09 * ----------------------------------------------------------------------------------------------------- 15 Au 1 3.197639447888066e+00 3.197639447782352e+00 1.05714e-10 2.10245e-10 2 4.092711974598394e-01 4.092711974871489e-01 2.73095e-11 4.92774e-10 3 -1.834370415328827e-02 -1.834370409227356e-02 6.10147e-11 9.68160e-11 ----------------------------------------------------------------------------------------------------- 16 Au 1 4.794464560138066e-01 4.794464558716319e-01 1.42175e-10 7.38843e-10 2 1.701304486215607e+00 1.701304486209395e+00 6.21214e-12 1.52473e-09 3 1.089272762849211e-02 1.089272762504057e-02 3.45154e-12 3.41772e-10 ----------------------------------------------------------------------------------------------------- 17 Au 1 8.561800780952961e-01 8.561800779844626e-01 1.10833e-10 3.37631e-09 * 2 9.549576034149339e-01 9.549576033315281e-01 8.34057e-11 1.82803e-09 * 3 2.786878589038902e-01 2.786878589073649e-01 3.47472e-12 4.45828e-11 ----------------------------------------------------------------------------------------------------- 18 Au 1 -2.567524336669392e-01 -2.567524336072794e-01 5.96598e-11 3.35892e-10 2 3.655046842139121e-01 3.655046840965667e-01 1.17345e-10 4.17467e-10 3 4.407802072575356e-01 4.407802071729907e-01 8.45449e-11 2.04871e-10 ----------------------------------------------------------------------------------------------------- 19 Au 1 -2.311933673904397e-01 -2.311933672868928e-01 1.03547e-10 4.21616e-08 * 2 1.017710220867980e+00 1.017710220867548e+00 4.31655e-13 4.68291e-10 3 -6.110706779591960e-01 -6.110706779042444e-01 5.49516e-11 8.86146e-10 ----------------------------------------------------------------------------------------------------- 20 Au 1 1.277980228090508e+00 1.277980228038745e+00 5.17624e-11 3.23971e-09 * 2 -4.777254316485320e-01 -4.777254316910202e-01 4.24882e-11 3.35876e-10 3 -1.194464533249608e+00 -1.194464533149752e+00 9.98561e-11 1.00669e-10 ----------------------------------------------------------------------------------------------------- 21 Au 1 -1.089515524473408e+00 -1.089515524612042e+00 1.38634e-10 2.20050e-10 2 1.416876190044730e-01 1.416876189752450e-01 2.92280e-11 1.86620e-10 3 1.348363894512856e+00 1.348363894718461e+00 2.05606e-10 2.70300e-10 ----------------------------------------------------------------------------------------------------- 22 Au 1 1.093842177549673e+00 1.093842177620862e+00 7.11886e-11 3.40315e-10 2 2.165882670895532e+00 2.165882670920385e+00 2.48530e-11 2.38814e-10 3 3.317004187739544e+00 3.317004187716282e+00 2.32614e-11 1.42695e-10 ----------------------------------------------------------------------------------------------------- 23 Au 1 -1.159240275088020e+00 -1.159240275083210e+00 4.81015e-12 5.35274e-10 2 8.439692911354083e-01 8.439692911420764e-01 6.66811e-12 1.43729e-09 3 -1.038146456933159e+00 -1.038146456933338e+00 1.78968e-13 1.43665e-10 ----------------------------------------------------------------------------------------------------- 24 Au 1 2.122524051982679e-01 2.122524051758337e-01 2.24342e-11 1.29089e-10 2 -3.211616709792450e-01 -3.211616709663444e-01 1.29006e-11 3.25360e-10 3 -1.097477656024753e+00 -1.097477656039624e+00 1.48714e-11 8.89050e-10 ----------------------------------------------------------------------------------------------------- 25 Au 1 -1.285629238983567e+00 -1.285629238942061e+00 4.15057e-11 6.58510e-10 2 -2.113322952806987e-01 -2.113322953239275e-01 4.32288e-11 3.77307e-10 3 1.604145200254026e+00 1.604145200166345e+00 8.76814e-11 3.13110e-10 ----------------------------------------------------------------------------------------------------- 26 Au 1 -4.504467621493640e-01 -4.504467621458161e-01 3.54788e-12 9.48360e-09 * 2 1.886324599833290e-01 1.886324600040342e-01 2.07052e-11 2.67193e-10 3 5.574162501296480e-01 5.574162501634248e-01 3.37768e-11 1.86828e-09 * ----------------------------------------------------------------------------------------------------- 27 Au 1 9.268299638413934e-01 9.268299638838273e-01 4.24339e-11 2.83457e-10 2 -1.549901801295963e+00 -1.549901801300923e+00 4.95981e-12 2.59179e-10 3 -4.195132522104715e-01 -4.195132522688650e-01 5.83935e-11 7.60905e-11 ----------------------------------------------------------------------------------------------------- 28 Au 1 -3.972442979615325e-01 -3.972442979627893e-01 1.25677e-12 5.76895e-10 2 4.872977640783012e-01 4.872977639812803e-01 9.70208e-11 5.57881e-10 3 -7.394629251876529e-01 -7.394629253027052e-01 1.15052e-10 3.22328e-10 ----------------------------------------------------------------------------------------------------- 29 Au 1 -1.917908416609295e+00 -1.917908416468734e+00 1.40561e-10 2.46291e-10 2 -4.530154779558222e-02 -4.530154778592940e-02 9.65283e-12 2.53222e-10 3 1.290027197344386e+00 1.290027197296271e+00 4.81151e-11 2.99407e-10 ----------------------------------------------------------------------------------------------------- 30 Au 1 -5.420400322730093e-01 -5.420400322401338e-01 3.28756e-11 6.37278e-11 2 -2.880044394481340e-01 -2.880044395021209e-01 5.39869e-11 4.91862e-10 3 1.450975567613548e-01 1.450975567220230e-01 3.93317e-11 1.48066e-10 ----------------------------------------------------------------------------------------------------- 31 Au 1 2.536119032019006e-01 2.536119031789199e-01 2.29808e-11 2.12926e-10 2 -8.405398589355456e-02 -8.405398591529188e-02 2.17373e-11 5.99494e-10 3 5.915008383643227e-01 5.915008383007690e-01 6.35536e-11 2.82681e-10 ----------------------------------------------------------------------------------------------------- 32 Au 1 2.737110415878772e-01 2.737110415968622e-01 8.98498e-12 1.98144e-11 2 -5.240988554609420e-01 -5.240988554536038e-01 7.33824e-12 1.01682e-09 3 -6.039583381392569e-01 -6.039583381109096e-01 2.83473e-11 2.46805e-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 = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 5.83979e-06 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 = Pt | a0 = 3.9756736755371094 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 1.621362395792548e+00 1.621362395788476e+00 4.07230e-12 2.30681e-10 2 1.730883174273365e+00 1.730883174281348e+00 7.98295e-12 1.56075e-10 3 1.760107918572037e+00 1.760107918579625e+00 7.58771e-12 7.86984e-10 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -1.363771943164808e+00 -1.363771943159091e+00 5.71720e-12 1.48343e-10 2 -1.314530340104308e+00 -1.314530340114515e+00 1.02078e-11 6.81486e-10 3 1.526325262666451e-01 1.526325261550591e-01 1.11586e-10 4.59455e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -3.580114883666009e+00 -3.580114883650887e+00 1.51221e-11 6.70969e-10 2 -2.640129286273955e+00 -2.640129286232864e+00 4.10907e-11 4.87169e-10 3 -5.786781828626930e-01 -5.786781831028512e-01 2.40158e-10 2.22072e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 2.991267099262718e-01 2.991267099465042e-01 2.02324e-11 6.01284e-10 2 -8.399880715366772e-01 -8.399880715799173e-01 4.32401e-11 5.99277e-09 * 3 -1.279342977582313e-01 -1.279342977384396e-01 1.97917e-11 5.02491e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 6.956960001671092e-01 6.956960001025927e-01 6.45165e-11 1.58664e-09 2 1.108047247093237e+00 1.108047247044629e+00 4.86089e-11 2.29124e-09 * 3 6.483360571075633e-01 6.483360570205541e-01 8.70092e-11 9.49183e-11 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -1.323328645491276e+00 -1.323328645487994e+00 3.28182e-12 1.32348e-09 2 -5.560762497863638e-01 -5.560762500988696e-01 3.12506e-10 3.67290e-10 3 1.822209026546426e+00 1.822209026552218e+00 5.79226e-12 2.71542e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -1.633990480682355e+00 -1.633990480523976e+00 1.58379e-10 3.06786e-10 2 1.615647260249621e+00 1.615647260123083e+00 1.26538e-10 2.72582e-09 * 3 -3.598029266956682e-01 -3.598029266746606e-01 2.10075e-11 1.53576e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 3.602926503882777e+00 3.602926503930119e+00 4.73417e-11 1.88883e-09 2 2.779701114760005e+00 2.779701114751924e+00 8.08154e-12 1.81952e-09 3 -8.330879452830749e-01 -8.330879451544423e-01 1.28633e-10 8.82803e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 4.331849253322604e-01 4.331849252091101e-01 1.23150e-10 2.43680e-10 2 -2.540133894252205e-01 -2.540133894296309e-01 4.41036e-12 2.37407e-10 3 5.183412729383933e-01 5.183412728657222e-01 7.26711e-11 3.06772e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 1.498343788390708e+00 1.498343788392821e+00 2.11298e-12 4.22389e-11 2 1.622198152953050e+00 1.622198152932855e+00 2.01950e-11 4.72192e-10 3 -2.836031378430464e+00 -2.836031378390943e+00 3.95208e-11 3.11098e-11 ----------------------------------------------------------------------------------------------------- 11 Pt 1 1.537625843097906e+00 1.537625843095796e+00 2.10987e-12 6.26467e-10 2 -4.435482068434680e+00 -4.435482068400979e+00 3.37002e-11 3.44071e-10 3 1.960894256070372e+00 1.960894255955281e+00 1.15091e-10 2.02970e-10 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -2.454530680257752e+00 -2.454530680209285e+00 4.84666e-11 6.19019e-10 2 7.623899071382837e-01 7.623899068201856e-01 3.18098e-10 1.55641e-10 3 1.152906177027551e+00 1.152906177027084e+00 4.67626e-13 2.49577e-10 ----------------------------------------------------------------------------------------------------- 13 Pt 1 2.142225094532387e+00 2.142225094672654e+00 1.40267e-10 2.38992e-09 * 2 9.770789579931358e-01 9.770789579561694e-01 3.69664e-11 1.00199e-10 3 5.123424589674780e-01 5.123424590384278e-01 7.09498e-11 5.69798e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -1.511012973306791e+00 -1.511012973376355e+00 6.95641e-11 1.11134e-10 2 -1.353324573713801e+00 -1.353324573702551e+00 1.12494e-11 3.84043e-10 3 1.509209369194861e+00 1.509209369193264e+00 1.59694e-12 8.51230e-11 ----------------------------------------------------------------------------------------------------- 15 Pt 1 -1.748578644789868e-02 -1.748578638713769e-02 6.07610e-11 3.03065e-10 2 1.126718057614142e+00 1.126718057602621e+00 1.15208e-11 9.21865e-11 3 -1.706416853219366e+00 -1.706416853156112e+00 6.32538e-11 5.00951e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 1.340231539804198e+00 1.340231539851983e+00 4.77847e-11 3.73273e-10 2 -8.156210243516011e-01 -8.156210244057582e-01 5.41571e-11 1.59420e-10 3 -4.686077414967139e-01 -4.686077414171957e-01 7.95182e-11 4.31989e-11 ----------------------------------------------------------------------------------------------------- 17 Pt 1 2.022629438677157e+00 2.022629438748512e+00 7.13540e-11 4.68292e-10 2 2.309528906865720e+00 2.309528906712797e+00 1.52923e-10 8.83304e-10 3 -6.188544965494436e-02 -6.188544967085883e-02 1.59145e-11 2.31012e-10 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -1.889222210479053e+00 -1.889222210323313e+00 1.55741e-10 1.86204e-09 2 4.026997019595727e-01 4.026997019422260e-01 1.73466e-11 5.82089e-10 3 1.263313075038973e+00 1.263313075032900e+00 6.07336e-12 1.10953e-09 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -8.829051681328716e-02 -8.829051681110207e-02 2.18509e-12 1.89820e-10 2 1.793583965502663e+00 1.793583965538539e+00 3.58753e-11 2.03758e-09 3 -1.865237501786550e+00 -1.865237501714205e+00 7.23457e-11 6.69341e-10 ----------------------------------------------------------------------------------------------------- 20 Pt 1 1.503356141832768e+00 1.503356141714822e+00 1.17945e-10 9.18494e-10 2 -4.658094237801702e-01 -4.658094237032493e-01 7.69208e-11 2.62041e-10 3 -1.544862931086458e+00 -1.544862931120142e+00 3.36837e-11 4.51774e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -1.459454466303229e-01 -1.459454466079929e-01 2.23301e-11 6.52000e-10 2 -7.618327335411221e-01 -7.618327334130710e-01 1.28051e-10 2.11668e-09 3 7.124528859273701e-01 7.124528859894513e-01 6.20812e-11 9.21744e-09 * ----------------------------------------------------------------------------------------------------- 22 Pt 1 5.785722743839039e-01 5.785722742257414e-01 1.58162e-10 1.78881e-09 2 -9.525298968040544e-01 -9.525298966856514e-01 1.18403e-10 8.13139e-10 3 6.819885096284395e-01 6.819885096425855e-01 1.41460e-11 3.61530e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -1.031800745535875e+00 -1.031800745510185e+00 2.56895e-11 7.34942e-10 2 1.060048850401669e+00 1.060048850363557e+00 3.81124e-11 7.72744e-11 3 -7.872574049375002e-01 -7.872574048902643e-01 4.72359e-11 1.37375e-09 ----------------------------------------------------------------------------------------------------- 24 Pt 1 4.705626028221223e-01 4.705626028018965e-01 2.02258e-11 2.65732e-10 2 -6.818653636827514e-01 -6.818653636753709e-01 7.38054e-12 5.36023e-10 3 -3.784247817466048e-01 -3.784247816757751e-01 7.08297e-11 4.06605e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -1.271733677971375e+00 -1.271733678052760e+00 8.13856e-11 4.15163e-10 2 -1.293500144091843e-01 -1.293500143918577e-01 1.73266e-11 1.72036e-09 3 -1.096422611042692e+00 -1.096422611127337e+00 8.46450e-11 5.75146e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 9.212212287165217e-02 9.212212288073837e-02 9.08620e-12 6.31297e-10 2 8.316490367489396e-01 8.316490367464107e-01 2.52898e-12 1.24139e-10 3 2.007338348487748e+00 2.007338348489198e+00 1.45040e-12 6.97677e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 1.002208270803440e+00 1.002208270890793e+00 8.73537e-11 9.47572e-10 2 8.393019405928874e-01 8.393019405607364e-01 3.21511e-11 5.24058e-10 3 1.456799588617774e+00 1.456799588631472e+00 1.36977e-11 4.35532e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 1.408240461580530e+00 1.408240461518987e+00 6.15430e-11 7.25698e-10 2 -2.010549170304678e+00 -2.010549170335701e+00 3.10232e-11 5.52295e-10 3 -1.624254886282841e+00 -1.624254886355796e+00 7.29554e-11 8.65516e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 -9.415928150956061e-01 -9.415928151141645e-01 1.85584e-11 2.66534e-10 2 1.092012644154605e+00 1.092012644277726e+00 1.23121e-10 1.82756e-11 3 7.519459459778157e-01 7.519459460498494e-01 7.20337e-11 1.58670e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 -2.227685944828177e+00 -2.227685944705839e+00 1.22338e-10 2.45814e-10 2 -1.735019212782462e+00 -1.735019213092848e+00 3.10387e-10 6.05239e-10 3 4.349818878740453e-01 4.349818879366278e-01 6.25824e-11 4.53963e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -1.364987085048995e+00 -1.364987085137382e+00 8.83866e-11 2.63426e-10 2 5.914437721673119e-01 5.914437721532309e-01 1.40811e-11 5.51807e-11 3 -1.039083286511523e+00 -1.039083286520402e+00 8.87912e-12 3.89507e-10 ----------------------------------------------------------------------------------------------------- 32 Pt 1 5.970797215218413e-01 5.970797216685886e-01 1.46747e-10 6.12171e-11 2 -1.696811871537180e+00 -1.696811871514819e+00 2.23614e-11 5.56335e-10 3 -2.037811125448169e+00 -2.037811125396590e+00 5.15792e-11 5.21700e-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 = 15, direction = 1: |F_model - F_numer| error = ----------------------- = 3.47488e-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 = Au Pt | a0 = 4.084220272016864 | (Configuration in file "config-AuPt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 2.227644436147892e+00 2.227644436129126e+00 1.87663e-11 1.32648e-09 2 1.741248659183328e+00 1.741248659217189e+00 3.38611e-11 9.76899e-11 3 1.085494501042650e+00 1.085494501065950e+00 2.32996e-11 7.48646e-11 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -7.400072303002786e-01 -7.400072303017744e-01 1.49580e-12 5.93152e-10 2 -8.099014283717922e-01 -8.099014283407782e-01 3.10141e-11 8.84793e-11 3 1.902366323418679e+00 1.902366323443641e+00 2.49616e-11 1.02905e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -5.642372916095637e-01 -5.642372915624037e-01 4.71601e-11 2.84240e-10 2 9.226839274901693e-01 9.226839274749954e-01 1.51739e-11 3.95384e-10 3 -4.895483711940368e-01 -4.895483711969576e-01 2.92077e-12 2.86571e-10 ----------------------------------------------------------------------------------------------------- 4 Au 1 -9.226827101603512e-01 -9.226827099476942e-01 2.12657e-10 1.84635e-10 2 -1.581031586558084e+00 -1.581031586544298e+00 1.37859e-11 4.69298e-10 3 -6.873861637853497e-01 -6.873861637292367e-01 5.61130e-11 2.19913e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 -7.933746649780327e-01 -7.933746650518558e-01 7.38232e-11 8.25106e-11 2 1.416440722706291e+00 1.416440722708726e+00 2.43516e-12 3.36122e-10 3 3.797338456329207e-01 3.797338455667195e-01 6.62012e-11 1.35087e-09 ----------------------------------------------------------------------------------------------------- 6 Au 1 -1.004127564788772e+00 -1.004127564770497e+00 1.82754e-11 2.35294e-10 2 -6.667779735153348e-02 -6.667779748058536e-02 1.29052e-10 9.66805e-10 3 1.439916457659186e+00 1.439916457711294e+00 5.21074e-11 1.06368e-10 ----------------------------------------------------------------------------------------------------- 7 Au 1 -3.503129277897807e-01 -3.503129276642067e-01 1.25574e-10 2.61204e-10 2 9.279804521194438e-01 9.279804521255837e-01 6.13987e-12 1.75046e-11 3 5.687959114896501e-01 5.687959115438640e-01 5.42139e-11 9.11922e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 6.971611606753364e-01 6.971611606131634e-01 6.21730e-11 2.39240e-10 2 2.930625870898697e-01 2.930625870944746e-01 4.60493e-12 5.84113e-10 3 -1.625326476128601e-01 -1.625326475835474e-01 2.93127e-11 5.25390e-11 ----------------------------------------------------------------------------------------------------- 9 Au 1 1.372572833297165e+00 1.372572833252027e+00 4.51381e-11 1.02755e-10 2 2.227227782904732e-01 2.227227782980006e-01 7.52737e-12 8.90275e-11 3 8.516859569404530e-01 8.516859569143608e-01 2.60922e-11 7.72182e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -2.624318066198959e-01 -2.624318064940714e-01 1.25825e-10 4.25021e-10 2 -2.845474234846572e-03 -2.845474292548839e-03 5.77023e-11 3.14573e-10 3 1.093757724653852e+00 1.093757724771201e+00 1.17349e-10 1.29409e-09 ----------------------------------------------------------------------------------------------------- 11 Au 1 4.662558909284149e+00 4.662558909157797e+00 1.26352e-10 3.03122e-10 2 -2.994899300040204e+00 -2.994899299557706e+00 4.82499e-10 4.63897e-10 3 -1.443029075114705e-01 -1.443029075690040e-01 5.75335e-11 5.09954e-11 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -3.170298871035528e+00 -3.170298870893236e+00 1.42292e-10 1.10059e-10 2 2.705133473181403e+00 2.705133473269592e+00 8.81895e-11 1.30304e-09 3 -2.731715341876513e-01 -2.731715342138145e-01 2.61632e-11 1.37131e-10 ----------------------------------------------------------------------------------------------------- 13 Au 1 1.265966889464392e+00 1.265966889572868e+00 1.08476e-10 2.51809e-09 * 2 -1.130582867861512e+00 -1.130582867879667e+00 1.81555e-11 1.05060e-09 3 -5.439719274674608e-01 -5.439719275073205e-01 3.98597e-11 2.39094e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -1.616469582974232e+00 -1.616469582945277e+00 2.89546e-11 1.47192e-10 2 -1.764556034168614e+00 -1.764556034137880e+00 3.07339e-11 2.46262e-10 3 2.331978057163056e+00 2.331978057101839e+00 6.12168e-11 2.61926e-10 ----------------------------------------------------------------------------------------------------- 15 Pt 1 -2.012808173961077e+00 -2.012808173968270e+00 7.19291e-12 6.18046e-10 2 8.864717079545710e-01 8.864717080042598e-01 4.96888e-11 7.81764e-11 3 -1.513944910027880e-01 -1.513944908377066e-01 1.65081e-10 4.31160e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 8.695629931481947e-01 8.695629931235721e-01 2.46226e-11 3.13855e-10 2 -6.525666873120810e-01 -6.525666875352640e-01 2.23183e-10 5.61296e-10 3 3.210103101008607e-02 3.210103100581060e-02 4.27548e-12 1.81802e-10 ----------------------------------------------------------------------------------------------------- 17 Au 1 4.782861862671107e-01 4.782861863168587e-01 4.97480e-11 8.52142e-10 2 5.973932322820805e-01 5.973932322283573e-01 5.37232e-11 2.48719e-10 3 -1.176354773394003e+00 -1.176354773336242e+00 5.77605e-11 4.10223e-10 ----------------------------------------------------------------------------------------------------- 18 Au 1 8.055197598095670e-01 8.055197597292600e-01 8.03070e-11 2.92185e-07 * 2 -1.753460711572435e+00 -1.753460711577970e+00 5.53491e-12 2.52391e-09 * 3 -2.502625140665828e+00 -2.502625140653226e+00 1.26019e-11 1.21601e-10 ----------------------------------------------------------------------------------------------------- 19 Au 1 8.658416419364441e-01 8.658416419164059e-01 2.00382e-11 2.07606e-09 * 2 -3.615328704328168e-01 -3.615328704552991e-01 2.24823e-11 4.48718e-10 3 5.720601162794081e-01 5.720601162778556e-01 1.55254e-12 1.33680e-10 ----------------------------------------------------------------------------------------------------- 20 Au 1 -9.740923235631420e-01 -9.740923237205755e-01 1.57434e-10 9.23201e-10 2 -8.032580609380842e-02 -8.032580611339624e-02 1.95878e-11 4.44673e-10 3 -1.267348221955450e-01 -1.267348221920012e-01 3.54383e-12 3.34780e-10 ----------------------------------------------------------------------------------------------------- 21 Au 1 4.907587621598577e-01 4.907587621453063e-01 1.45514e-11 4.58323e-10 2 8.268683544888235e-01 8.268683545414162e-01 5.25927e-11 2.90353e-10 3 -1.150999908323473e-01 -1.150999908090992e-01 2.32481e-11 2.26048e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 -2.276377673641391e+00 -2.276377673607763e+00 3.36282e-11 3.15062e-10 2 -4.470505514022942e-01 -4.470505513637022e-01 3.85920e-11 5.12781e-10 3 1.024644236196045e+00 1.024644236302463e+00 1.06418e-10 2.73684e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -9.808350238303625e-01 -9.808350238133989e-01 1.69635e-11 1.20351e-10 2 2.301920959495197e+00 2.301920959415357e+00 7.98392e-11 1.61112e-10 3 -2.038364275920610e+00 -2.038364275909192e+00 1.14184e-11 1.54025e-09 ----------------------------------------------------------------------------------------------------- 24 Au 1 -6.337454881995016e-01 -6.337454882038042e-01 4.30256e-12 2.85882e-10 2 -1.259397596372445e+00 -1.259397596437424e+00 6.49796e-11 5.67612e-10 3 -8.486119122260661e-01 -8.486119122399145e-01 1.38484e-11 1.69113e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -1.833060959195386e+00 -1.833060959202014e+00 6.62870e-12 3.57904e-10 2 -1.302426743532819e+00 -1.302426743579006e+00 4.61864e-11 1.51669e-10 3 2.929870415968462e-01 2.929870415755597e-01 2.12866e-11 1.30829e-10 ----------------------------------------------------------------------------------------------------- 26 Au 1 2.869029827818425e+00 2.869029827782640e+00 3.57847e-11 4.80863e-10 2 2.254261873564776e+00 2.254261873528956e+00 3.58198e-11 8.69704e-11 3 -1.179374574581096e+00 -1.179374574678083e+00 9.69875e-11 4.43245e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 1.234724804452237e+00 1.234724804687121e+00 2.34884e-10 4.63689e-10 2 2.293784735467547e+00 2.293784735502217e+00 3.46696e-11 1.57072e-10 3 2.214394384866464e+00 2.214394385134927e+00 2.68463e-10 1.12108e-09 ----------------------------------------------------------------------------------------------------- 28 Pt 1 -1.787118736042703e-01 -1.787118735729262e-01 3.13440e-11 4.29459e-10 2 -1.437770367519407e+00 -1.437770367523798e+00 4.39049e-12 1.81753e-10 3 -3.112229031238570e-01 -3.112229031125846e-01 1.12724e-11 6.12152e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 1.196769249099910e+00 1.196769249013655e+00 8.62552e-11 9.90703e-11 2 5.274172701870631e-01 5.274172701015121e-01 8.55510e-11 3.23793e-10 3 3.658743405318319e-01 3.658743405753986e-01 4.35668e-11 6.87759e-10 ----------------------------------------------------------------------------------------------------- 30 Au 1 -1.326013297035292e+00 -1.326013297057407e+00 2.21148e-11 2.13106e-10 2 -1.581271932022338e+00 -1.581271932138200e+00 1.15863e-10 1.65296e-10 3 -8.661738866784271e-01 -8.661738866338041e-01 4.46230e-11 1.16994e-09 ----------------------------------------------------------------------------------------------------- 31 Au 1 5.443316965826475e-01 5.443316965693293e-01 1.33181e-11 6.68936e-11 2 7.986506085703673e-01 7.986506085126793e-01 5.76880e-11 5.09514e-10 3 -1.623981475195660e+00 -1.623981475125345e+00 7.03153e-11 1.05182e-10 ----------------------------------------------------------------------------------------------------- 32 Au 1 5.885831314353004e-02 5.885831313439215e-02 9.13790e-12 7.17336e-11 2 -1.489743587224371e+00 -1.489743587293505e+00 6.91336e-11 3.42373e-10 3 -9.149381309060707e-01 -9.149381307884982e-01 1.17573e-10 2.04750e-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 = 10, direction = 2: |F_model - F_numer| error = ----------------------- = 2.02786e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.83979e-06 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: C Comment: The letter grade C was assigned because the normalized error in the computation was 5.83979e-06 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.