!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_000 Supported species : H O Zn 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 = H | a0 = 2.428365707397461 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -9.144277640567741e-01 -9.144277758989815e-01 1.18422e-08 5.46842e-08 2 1.147410513784305e+00 1.147410503590691e+00 1.01936e-08 4.49163e-08 3 1.490962614526468e-01 1.490962497281425e-01 1.17245e-08 3.20054e-08 ----------------------------------------------------------------------------------------------------- 2 H 1 1.928553138505490e+00 1.928553151131105e+00 1.26256e-08 7.71763e-07 2 -2.173573107880295e+00 -2.173573119330196e+00 1.14499e-08 9.18049e-08 3 3.374607579707216e-01 3.374606721911887e-01 8.57795e-08 8.51438e-07 ----------------------------------------------------------------------------------------------------- 3 H 1 2.905399172813513e+00 2.905398997701681e+00 1.75112e-07 8.43193e-07 2 3.789422238479004e-01 3.789421164652769e-01 1.07383e-07 3.25622e-07 3 7.294333872170048e-01 7.294333164951244e-01 7.07219e-08 6.09555e-07 ----------------------------------------------------------------------------------------------------- 4 H 1 -7.723897920365316e-01 -7.723897919144774e-01 1.22054e-10 7.84268e-08 2 -4.725672201077813e-01 -4.725672280844183e-01 7.97664e-09 3.94408e-07 3 -1.682312472539146e+00 -1.682312509105654e+00 3.65665e-08 4.14194e-07 ----------------------------------------------------------------------------------------------------- 5 H 1 -2.357523922438786e+00 -2.357523926781410e+00 4.34262e-09 6.13976e-07 2 1.258461574753369e+00 1.258461555127294e+00 1.96261e-08 9.03806e-08 3 -2.106653658675821e+00 -2.106653671638700e+00 1.29629e-08 6.78139e-08 ----------------------------------------------------------------------------------------------------- 6 H 1 8.792820766732022e-02 8.792818963793213e-02 1.80294e-08 8.16844e-08 2 7.133856685381028e-01 7.133856944159136e-01 2.58778e-08 3.78320e-07 3 -1.970503559655961e+00 -1.970503725677047e+00 1.66021e-07 6.69914e-07 ----------------------------------------------------------------------------------------------------- 7 H 1 3.238959318181072e+00 3.238959331182858e+00 1.30018e-08 9.09961e-07 2 6.455453608100764e+00 6.455453595467388e+00 1.26334e-08 5.39728e-08 3 4.287607384178653e+00 4.287607374831542e+00 9.34711e-09 4.50788e-08 ----------------------------------------------------------------------------------------------------- 8 H 1 8.196573193217056e-01 8.196574647307611e-01 1.45409e-07 1.25663e-06 2 -9.969591352187454e-01 -9.969595273714627e-01 3.92153e-07 1.70907e-06 3 -3.524859364752569e-01 -3.524852878112517e-01 6.48664e-07 3.76999e-06 * ----------------------------------------------------------------------------------------------------- 9 H 1 -9.097468501262079e-01 -9.097468655611912e-01 1.54350e-08 2.03599e-08 2 1.812040333146073e-01 1.812040011092084e-01 3.22054e-08 4.69412e-07 3 1.197635925711840e-01 1.197635809183513e-01 1.16528e-08 1.35583e-07 ----------------------------------------------------------------------------------------------------- 10 H 1 4.113310837815753e-01 4.113310780160546e-01 5.76552e-09 1.23578e-07 2 2.127385213890089e+00 2.127385203115088e+00 1.07750e-08 1.28918e-07 3 -3.742867184549974e-01 -3.742867298558866e-01 1.14009e-08 5.57894e-08 ----------------------------------------------------------------------------------------------------- 11 H 1 2.329247711467841e-01 2.329232874101013e-01 1.48374e-06 3.34085e-06 * 2 -1.827496335054945e+00 -1.827496312873602e+00 2.21813e-08 3.46255e-07 3 1.043856462554230e+00 1.043857155023591e+00 6.92469e-07 1.35257e-05 * ----------------------------------------------------------------------------------------------------- 12 H 1 -1.190040026603745e+00 -1.190039987136936e+00 3.94668e-08 6.91999e-07 2 9.614892301346130e-01 9.614892245292375e-01 5.60538e-09 1.38749e-07 3 -1.687163623146562e+00 -1.687164675743254e+00 1.05260e-06 1.76001e-06 ----------------------------------------------------------------------------------------------------- 13 H 1 5.326284655260165e+00 5.326284581066165e+00 7.41940e-08 5.36698e-07 2 -1.052833396930354e+00 -1.052833394243824e+00 2.68653e-09 9.85724e-07 3 3.347972090321918e+00 3.347972068278349e+00 2.20436e-08 9.17394e-08 ----------------------------------------------------------------------------------------------------- 14 H 1 5.968095607693723e-01 5.968095256247258e-01 3.51446e-08 2.42871e-07 2 7.152348533053593e-01 7.152348432237730e-01 1.00816e-08 5.01144e-08 3 -3.684140818709871e-01 -3.684140953429282e-01 1.34719e-08 1.26384e-07 ----------------------------------------------------------------------------------------------------- 15 H 1 -2.437483924469107e+00 -2.437483959591412e+00 3.51223e-08 9.35226e-07 2 -7.794048564854567e-01 -7.794044184268657e-01 4.38059e-07 6.38151e-06 * 3 -6.086798674686323e+00 -6.086798676401138e+00 1.71481e-09 5.93425e-08 ----------------------------------------------------------------------------------------------------- 16 H 1 -8.596440626603906e-01 -8.596439784787405e-01 8.41817e-08 5.14491e-07 2 1.724615451238134e+00 1.724615445766007e+00 5.47213e-09 2.86409e-07 3 -1.299305969916193e+00 -1.299305939775984e+00 3.01402e-08 1.21334e-06 ----------------------------------------------------------------------------------------------------- 17 H 1 -2.349387070226972e+00 -2.349387076578231e+00 6.35126e-09 3.93825e-08 2 1.453174821621935e+00 1.453174814907980e+00 6.71396e-09 7.22717e-08 3 4.185944425591545e+00 4.185944421605403e+00 3.98614e-09 4.66456e-08 ----------------------------------------------------------------------------------------------------- 18 H 1 -3.788278282099115e-02 -3.788281609645618e-02 3.32755e-08 1.64942e-07 2 -2.498385680332505e-01 -2.498386055884067e-01 3.75552e-08 1.19010e-06 3 -1.725732884549702e+00 -1.725732994638012e+00 1.10088e-07 1.08616e-06 ----------------------------------------------------------------------------------------------------- 19 H 1 2.341671842222457e+00 2.341671828613565e+00 1.36089e-08 1.47562e-07 2 5.054072190178838e-01 5.054072021596994e-01 1.68582e-08 4.10777e-08 3 1.606656444674636e+00 1.606656419513679e+00 2.51610e-08 1.69152e-07 ----------------------------------------------------------------------------------------------------- 20 H 1 -1.303250994191809e+00 -1.303251003214052e+00 9.02224e-09 3.73023e-07 2 -1.737783030612608e+00 -1.737783038535277e+00 7.92267e-09 1.80164e-08 3 -2.351994785394933e+00 -2.351994794811715e+00 9.41678e-09 1.05463e-07 ----------------------------------------------------------------------------------------------------- 21 H 1 -4.609463205142552e-01 -4.609463097797127e-01 1.07345e-08 7.19174e-07 2 -2.364834893925909e+00 -2.364835125867673e+00 2.31942e-07 2.88628e-06 3 5.873617248681407e+00 5.873617162023065e+00 8.66583e-08 5.92941e-06 * ----------------------------------------------------------------------------------------------------- 22 H 1 5.541901810855254e-01 5.541903067680525e-01 1.25683e-07 1.15230e-04 * 2 -3.524565419860261e+00 -3.524565426371641e+00 6.51138e-09 1.04217e-07 3 -5.780845335880135e+00 -5.780845340950700e+00 5.07057e-09 1.64450e-07 ----------------------------------------------------------------------------------------------------- 23 H 1 -2.159823774744610e+00 -2.159823758767585e+00 1.59770e-08 9.09380e-08 2 -1.074416585075838e+00 -1.074416583003750e+00 2.07209e-09 8.37001e-08 3 -1.540472378021410e+00 -1.540472403879247e+00 2.58578e-08 1.03036e-07 ----------------------------------------------------------------------------------------------------- 24 H 1 -1.730105981756067e+00 -1.730105984335908e+00 2.57984e-09 1.53620e-08 2 -1.151590107813514e+00 -1.151590110378253e+00 2.56474e-09 4.76864e-08 3 4.073550631269320e-01 4.073550611065793e-01 2.02035e-09 7.68458e-09 ----------------------------------------------------------------------------------------------------- 25 H 1 2.905483876951659e-01 2.905483953218652e-01 7.62670e-09 6.01127e-08 2 3.106508740947529e-01 3.106508628146156e-01 1.12801e-08 5.99435e-08 3 7.478975064277732e-03 7.478976083886754e-03 1.01961e-09 9.39333e-08 ----------------------------------------------------------------------------------------------------- 26 H 1 -9.037361435562998e-01 -9.037359930927044e-01 1.50464e-07 8.07697e-05 * 2 3.046963964227167e-01 3.046963953939687e-01 1.02875e-09 6.72248e-07 3 -3.269840542225445e+00 -3.269840322664261e+00 2.19561e-07 2.23074e-06 ----------------------------------------------------------------------------------------------------- 27 H 1 -5.564114426002164e+00 -5.564114430775710e+00 4.77355e-09 6.96345e-08 2 3.366660003529524e+00 3.366660006968945e+00 3.43942e-09 1.14373e-07 3 3.148082189257424e+00 3.148082187676200e+00 1.58122e-09 2.92640e-08 ----------------------------------------------------------------------------------------------------- 28 H 1 4.400497355532724e+00 4.400497350111633e+00 5.42109e-09 3.59705e-08 2 -4.581591353625565e+00 -4.581591384850698e+00 3.12251e-08 1.31212e-08 3 1.790823517361021e+00 1.790823522839198e+00 5.47818e-09 8.82656e-08 ----------------------------------------------------------------------------------------------------- 29 H 1 -5.967905854401840e-01 -5.967908193910023e-01 2.33951e-07 7.48280e-06 * 2 -9.354718986623674e-01 -9.354717175168978e-01 1.81145e-07 2.69938e-05 * 3 2.200951467995270e+00 2.200950736865536e+00 7.31130e-07 4.31880e-06 * ----------------------------------------------------------------------------------------------------- 30 H 1 8.619911546868012e-01 8.619911341079772e-01 2.05788e-08 9.55773e-08 2 5.283243040836254e-01 5.283242957648117e-01 8.31881e-09 8.95923e-08 3 1.171710795182664e+00 1.171710900218219e+00 1.05036e-07 1.18381e-04 * ----------------------------------------------------------------------------------------------------- 31 H 1 -4.464219358655239e-02 -4.464219590311296e-02 2.31656e-09 7.35498e-08 2 1.262297070104235e-01 1.262297010958545e-01 5.91457e-09 9.93648e-08 3 -6.700251055785700e-01 -6.700251147562125e-01 9.17764e-09 5.16585e-08 ----------------------------------------------------------------------------------------------------- 32 H 1 5.951904665617755e-01 5.951904565196342e-01 1.00421e-08 8.08084e-08 2 6.642002125987858e-01 6.642002117105820e-01 8.88204e-10 1.36167e-08 3 8.590256638699081e-01 8.590256628338835e-01 1.03602e-09 1.15763e-07 ----------------------------------------------------------------------------------------------------- * 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 = 18, direction = 1: |F_model - F_numer| error = ----------------------- = 8.78379e-07 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 = O | a0 = 2.869511604309082 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -7.545462983776517e-01 -7.545459111602683e-01 3.87217e-07 4.25779e-06 2 -1.431607816727920e-01 -1.431610675887784e-01 2.85916e-07 7.33802e-06 3 2.956069070019101e-02 2.956003774955132e-02 6.52951e-07 1.92460e-06 ----------------------------------------------------------------------------------------------------- 2 O 1 -2.377284951609365e+00 -2.377284830952999e+00 1.20656e-07 3.08458e-05 2 9.823546904299058e-01 9.823626609326747e-01 7.97050e-06 3.88025e-05 3 -1.643796686685790e+00 -1.643794108355903e+00 2.57833e-06 3.40748e-06 ----------------------------------------------------------------------------------------------------- 3 O 1 1.233084848107548e+00 1.233096455650020e+00 1.16075e-05 6.99223e-05 2 -3.574726322132688e+00 -3.574745591760835e+00 1.92696e-05 1.27605e-04 3 -2.730542388059823e+00 -2.730540661957813e+00 1.72610e-06 5.39044e-05 ----------------------------------------------------------------------------------------------------- 4 O 1 -4.405412580223581e+00 -4.405412395496861e+00 1.84727e-07 2.99059e-05 2 -2.209105816638622e+00 -2.209103185474452e+00 2.63116e-06 3.44444e-03 * 3 -4.041936566441953e+00 -4.041935529956894e+00 1.03649e-06 1.16032e-05 ----------------------------------------------------------------------------------------------------- 5 O 1 -3.318125188179902e+00 -3.318123901686492e+00 1.28649e-06 1.49348e-05 2 -2.689284549508947e+00 -2.689282442605440e+00 2.10690e-06 5.23718e-05 3 9.259394028756497e-01 9.259389054605919e-01 4.97415e-07 6.92521e-05 ----------------------------------------------------------------------------------------------------- 6 O 1 3.720423763668784e+00 3.720423710842521e+00 5.28263e-08 4.79678e-06 2 -1.159935671381301e-01 -1.159842928438739e-01 9.27429e-06 2.67868e-05 3 6.211771519916521e-01 6.211771069961626e-01 4.49955e-08 3.80232e-05 ----------------------------------------------------------------------------------------------------- 7 O 1 3.024976044111949e+00 3.024975865269421e+00 1.78843e-07 5.38396e-05 2 -7.809154606414480e-01 -7.809158256881058e-01 3.65047e-07 2.01041e-06 3 -3.971028295582680e+00 -3.971028311980156e+00 1.63975e-08 1.13631e-05 ----------------------------------------------------------------------------------------------------- 8 O 1 1.782488428584289e+00 1.782485632051811e+00 2.79653e-06 6.39228e-05 2 2.675264371137539e+00 2.675259423273263e+00 4.94786e-06 1.25978e-05 3 -1.631947681499340e+00 -1.631948293529028e+00 6.12030e-07 2.47974e-05 ----------------------------------------------------------------------------------------------------- 9 O 1 7.898753673762574e-01 7.898764971951389e-01 1.12982e-06 1.48157e-05 2 -8.736742041013651e-01 -8.736774522543375e-01 3.24815e-06 2.55968e-03 * 3 -7.974623701697628e-01 -7.974661549310000e-01 3.78476e-06 2.69247e-05 ----------------------------------------------------------------------------------------------------- 10 O 1 -1.680966977423929e+00 -1.680964586499269e+00 2.39092e-06 6.14613e-06 2 6.265369649324576e-01 6.265379661196838e-01 1.00119e-06 4.91327e-06 3 7.861841344002927e-01 7.861832429088641e-01 8.91491e-07 1.75970e-05 ----------------------------------------------------------------------------------------------------- 11 O 1 -1.969446215615262e+00 -1.969594615690989e+00 1.48400e-04 9.52101e+00 * 2 3.154315027792576e+00 3.154325874513018e+00 1.08467e-05 2.65726e-04 * 3 -3.096253458469464e+00 -3.097162074687036e+00 9.08616e-04 1.46135e-03 * ----------------------------------------------------------------------------------------------------- 12 O 1 9.951794658034272e-01 9.951820480571699e-01 2.58225e-06 2.79709e-05 2 4.513792711882842e-01 4.513762885951810e-01 2.98259e-06 3.58759e-05 3 -9.273344708697007e-01 -9.273340803263080e-01 3.90543e-07 5.72213e-06 ----------------------------------------------------------------------------------------------------- 13 O 1 1.196796548032049e+00 1.196795387095396e+00 1.16094e-06 7.31202e-06 2 1.338741658164850e+00 1.338741314224891e+00 3.43940e-07 6.49792e-06 3 -8.703780067015537e-01 -8.703762287263105e-01 1.77798e-06 3.48276e-06 ----------------------------------------------------------------------------------------------------- 14 O 1 -1.545903552228244e+00 -1.545901933317768e+00 1.61891e-06 5.94724e-05 2 -2.246501948056700e+00 -2.246502291390681e+00 3.43334e-07 6.49590e-06 3 1.154212925511041e-01 1.154215140583259e-01 2.21507e-07 6.71226e-06 ----------------------------------------------------------------------------------------------------- 15 O 1 4.368849409290047e+00 4.368858072331074e+00 8.66304e-06 5.60412e-05 2 2.679630318191037e+00 2.679642773492644e+00 1.24553e-05 6.79340e-04 * 3 -2.698229476772447e+00 -2.698223522621662e+00 5.95415e-06 1.28419e-04 ----------------------------------------------------------------------------------------------------- 16 O 1 3.404964878001524e+00 3.404966616592150e+00 1.73859e-06 7.20092e-06 2 3.681330335201486e+00 3.681327894161491e+00 2.44104e-06 2.47512e-05 3 -1.309959484593603e-01 -1.309960775026684e-01 1.29043e-07 9.24241e-06 ----------------------------------------------------------------------------------------------------- 17 O 1 -1.304916388868890e+00 -1.304915051365138e+00 1.33750e-06 8.45981e-06 2 -4.909738029518749e-01 -4.909730018428302e-01 8.01109e-07 2.71544e-06 3 1.985088453621391e+00 1.985090940841142e+00 2.48722e-06 1.15086e-05 ----------------------------------------------------------------------------------------------------- 18 O 1 -3.232454512396638e+00 -3.232442930491811e+00 1.15819e-05 3.67397e-05 2 -3.087704045609278e+00 -3.087697542656898e+00 6.50295e-06 2.11786e-05 3 -4.185656952309135e-03 -4.192901963103540e-03 7.24501e-06 9.73400e-05 ----------------------------------------------------------------------------------------------------- 19 O 1 -1.304775621774912e+00 -1.304773266707424e+00 2.35507e-06 3.26555e-05 2 -7.533246509128994e-01 -7.533335811100381e-01 8.93020e-06 2.43073e-04 * 3 1.554507968893046e+00 1.554491172370683e+00 1.67965e-05 6.21572e-05 ----------------------------------------------------------------------------------------------------- 20 O 1 -4.419691540713953e-02 -4.419679348746492e-02 1.21920e-07 3.74974e-05 2 1.777772196870247e+00 1.777771961671777e+00 2.35198e-07 1.99852e-06 3 -2.584431372229210e-01 -2.584530235058940e-01 9.88628e-06 1.67185e-04 ----------------------------------------------------------------------------------------------------- 21 O 1 2.104251075985073e+00 2.104232187384502e+00 1.88886e-05 5.41241e-05 2 -4.308792865870808e+00 -4.308792846502123e+00 1.93687e-08 5.54673e-05 3 2.861472145745638e+00 2.861473321083426e+00 1.17534e-06 6.42488e-06 ----------------------------------------------------------------------------------------------------- 22 O 1 2.232895894557698e+00 2.232895840895988e+00 5.36617e-08 1.32054e-02 * 2 -7.864306920437564e-01 -7.864313894908805e-01 6.97447e-07 1.04119e-06 3 1.646375161973837e+00 1.646375007478946e+00 1.54495e-07 3.22156e-06 ----------------------------------------------------------------------------------------------------- 23 O 1 6.806315885386599e-01 6.806315378447292e-01 5.06939e-08 1.24504e-06 2 9.995190371890668e-01 9.995190860866643e-01 4.88976e-08 2.27510e-06 3 -1.600962866567099e+00 -1.600963012025340e+00 1.45458e-07 3.33176e-06 ----------------------------------------------------------------------------------------------------- 24 O 1 5.323272317816188e-01 5.323279372454841e-01 7.05464e-07 1.80729e-02 * 2 -6.692990274657089e-01 -6.692990976909357e-01 7.02252e-08 1.77223e-06 3 4.965146404002397e+00 4.965147340946210e+00 9.36944e-07 2.88436e-02 * ----------------------------------------------------------------------------------------------------- 25 O 1 -1.009334782219710e+00 -1.009330807109612e+00 3.97511e-06 1.32676e-05 2 -1.903132113329064e-01 -1.903120881580646e-01 1.12317e-06 1.23481e-05 3 1.255780682927435e+00 1.255780704147608e+00 2.12202e-08 1.00565e-05 ----------------------------------------------------------------------------------------------------- 26 O 1 -4.381303643405251e+00 -4.381304659454790e+00 1.01605e-06 5.78694e-06 2 1.559900670590037e+00 1.560026265719668e+00 1.25595e-04 6.25490e-04 * 3 9.050261470583879e-01 9.050116521481322e-01 1.44949e-05 1.39607e-04 ----------------------------------------------------------------------------------------------------- 27 O 1 -2.942213630907943e+00 -2.942213233119154e+00 3.97789e-07 3.88903e-05 2 2.526936995513755e+00 2.526930694041573e+00 6.30147e-06 4.83594e-05 3 3.131368126881842e+00 3.131333537782417e+00 3.45891e-05 4.53815e-04 * ----------------------------------------------------------------------------------------------------- 28 O 1 1.223999812728621e+00 1.223999856396519e+00 4.36679e-08 1.11281e-05 2 1.028350248852962e-01 1.028350123496117e-01 1.25357e-08 3.23245e-06 3 2.752473782956926e-01 2.752479960063432e-01 6.17711e-07 7.42920e-06 ----------------------------------------------------------------------------------------------------- 29 O 1 2.518941486786227e+00 2.518937490212868e+00 3.99657e-06 5.79837e-04 * 2 1.060307900553772e+00 1.060307320039320e+00 5.80514e-07 7.25340e-05 3 1.470449535921385e+00 1.470417075025880e+00 3.24609e-05 1.08818e-03 * ----------------------------------------------------------------------------------------------------- 30 O 1 -9.520654958986352e-01 -9.520649514293554e-01 5.44469e-07 2.69988e-02 * 2 -1.270700484943028e+00 -1.270701387935959e+00 9.02993e-07 6.15512e-06 3 -3.378621256793060e-01 -3.378622790676736e-01 1.53388e-07 2.02838e-06 ----------------------------------------------------------------------------------------------------- 31 O 1 -1.021321341619462e+00 -1.021322232346702e+00 8.90727e-07 4.16254e-06 2 1.313432768463770e+00 1.313432750689228e+00 1.77745e-08 2.57298e-06 3 -4.545951583523549e-01 -4.545945048681037e-01 6.53484e-07 1.38648e-05 ----------------------------------------------------------------------------------------------------- 32 O 1 2.434582252802743e+00 2.434579411408035e+00 2.84139e-06 3.67893e-06 2 -7.393558000831321e-01 -7.393554621577082e-01 3.37925e-07 2.99352e-06 3 2.667209616645923e+00 2.667209874793009e+00 2.58147e-07 1.33637e-05 ----------------------------------------------------------------------------------------------------- * 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 = 18, direction = 3: |F_model - F_numer| error = ----------------------- = 1.72792e-03 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 = Zn | a0 = 3.8874731063842773 | (Configuration in file "config-Zn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zn 1 1.783423071688695e-01 1.783423086431717e-01 1.47430e-09 6.11109e-09 2 3.475174250594799e-01 3.475174201728998e-01 4.88658e-09 8.79927e-09 3 4.861629847513210e-01 4.861629837654382e-01 9.85883e-10 7.82218e-08 * ----------------------------------------------------------------------------------------------------- 2 Zn 1 2.091444968160384e+00 2.091444968820047e+00 6.59663e-10 2.67560e-08 2 -1.521873102671631e+00 -1.521873104579795e+00 1.90816e-09 5.85375e-09 3 -5.464792551207387e-01 -5.464792562174416e-01 1.09670e-09 1.80328e-09 ----------------------------------------------------------------------------------------------------- 3 Zn 1 -2.226069755596862e+00 -2.226069754736887e+00 8.59976e-10 1.93583e-09 2 -1.022177456107053e+00 -1.022177455407757e+00 6.99296e-10 4.99749e-09 3 8.102083826951642e-01 8.102083787001437e-01 3.99502e-09 3.49773e-08 ----------------------------------------------------------------------------------------------------- 4 Zn 1 -1.827241606005543e+00 -1.827241608646478e+00 2.64094e-09 2.77550e-09 2 -2.574455943989867e+00 -2.574455944213977e+00 2.24111e-10 6.25281e-08 * 3 -1.860367181280549e+00 -1.860367181824470e+00 5.43921e-10 8.23810e-09 ----------------------------------------------------------------------------------------------------- 5 Zn 1 5.623987399192948e-01 5.623987400536758e-01 1.34381e-10 1.51908e-07 * 2 -8.419022505495766e-02 -8.419022717297373e-02 2.11802e-09 1.73281e-09 3 -1.892727378528887e+00 -1.892727379571827e+00 1.04294e-09 4.09150e-09 ----------------------------------------------------------------------------------------------------- 6 Zn 1 -5.774781704399378e-01 -5.774781696222219e-01 8.17716e-10 5.84646e-09 2 3.942506491762381e-01 3.942506499533273e-01 7.77089e-10 2.38718e-07 * 3 8.918812099154982e-01 8.918812083390689e-01 1.57643e-09 6.79981e-09 ----------------------------------------------------------------------------------------------------- 7 Zn 1 2.286988760058164e+00 2.286988758640887e+00 1.41728e-09 3.33337e-09 2 -4.686991703252422e-01 -4.686991692802215e-01 1.04502e-09 2.25473e-08 3 -2.769684924513481e+00 -2.769684925233008e+00 7.19527e-10 1.53080e-08 ----------------------------------------------------------------------------------------------------- 8 Zn 1 1.674897555089316e+00 1.674897553300430e+00 1.78889e-09 4.90473e-09 2 6.315963270186076e-01 6.315963322876675e-01 5.26906e-09 1.47784e-06 * 3 -4.585002788320455e-01 -4.585002793180565e-01 4.86011e-10 2.62197e-08 ----------------------------------------------------------------------------------------------------- 9 Zn 1 -1.472562149085879e+00 -1.472562150419564e+00 1.33368e-09 3.65189e-09 2 2.536750813072734e+00 2.536750811532730e+00 1.54000e-09 2.71404e-09 3 -5.247073612177890e-01 -5.247073623737069e-01 1.15592e-09 7.05718e-09 ----------------------------------------------------------------------------------------------------- 10 Zn 1 4.431664255555649e-02 4.431664175053571e-02 8.05021e-10 5.51256e-09 2 -7.577700132754140e-01 -7.577700132660591e-01 9.35496e-12 1.83308e-08 3 7.879533805169728e-01 7.879533761384576e-01 4.37852e-09 8.24472e-09 ----------------------------------------------------------------------------------------------------- 11 Zn 1 1.696103384827361e+00 1.696103387861016e+00 3.03365e-09 1.63634e-08 2 2.445328988147997e+00 2.445328987573531e+00 5.74466e-10 7.84821e-09 3 -1.437398599668748e+00 -1.437398600218205e+00 5.49457e-10 7.14441e-09 ----------------------------------------------------------------------------------------------------- 12 Zn 1 7.843214876696070e-01 7.843214862247627e-01 1.44484e-09 5.69474e-09 2 -7.511897215549017e-01 -7.511897237814610e-01 2.22656e-09 2.20634e-08 3 2.544606703282463e-01 2.544606686215805e-01 1.70667e-09 6.67773e-09 ----------------------------------------------------------------------------------------------------- 13 Zn 1 -1.824823077949218e+00 -1.824823076635534e+00 1.31368e-09 1.53311e-08 2 -2.254556014977511e+00 -2.254556015353130e+00 3.75619e-10 7.85513e-09 3 -6.139761373587694e-01 -6.139761383820900e-01 1.02332e-09 8.07339e-09 ----------------------------------------------------------------------------------------------------- 14 Zn 1 1.906807962146909e+00 1.906807962190222e+00 4.33131e-11 2.05397e-08 2 1.269166420717145e+00 1.269166417129320e+00 3.58783e-09 6.90162e-09 3 -7.600430282342691e-01 -7.600430294853466e-01 1.25108e-09 5.45812e-09 ----------------------------------------------------------------------------------------------------- 15 Zn 1 1.267850781979331e+00 1.267850781770046e+00 2.09285e-10 5.13979e-09 2 -2.777310783558586e+00 -2.777310784596334e+00 1.03775e-09 8.10278e-09 3 -1.210210904411213e+00 -1.210210905486628e+00 1.07541e-09 2.04917e-08 ----------------------------------------------------------------------------------------------------- 16 Zn 1 -2.605007344107770e+00 -2.605007344176417e+00 6.86469e-11 1.20306e-08 2 1.612507649098341e+00 1.612507648248904e+00 8.49437e-10 2.11378e-09 3 3.848879345116034e-01 3.848879340422012e-01 4.69402e-10 8.84850e-09 ----------------------------------------------------------------------------------------------------- 17 Zn 1 -1.128473955695929e+00 -1.128473956640231e+00 9.44303e-10 6.26612e-09 2 -1.701562245129370e+00 -1.701562246577347e+00 1.44798e-09 1.41980e-08 3 -1.006681538392961e-01 -1.006681529334188e-01 9.05877e-10 1.96878e-08 ----------------------------------------------------------------------------------------------------- 18 Zn 1 3.548200570326669e+00 3.548200569829414e+00 4.97256e-10 1.72121e-08 2 1.516136226332777e+00 1.516136225672615e+00 6.60162e-10 4.97770e-09 3 -1.859887458281800e+00 -1.859887460012313e+00 1.73051e-09 1.25501e-08 ----------------------------------------------------------------------------------------------------- 19 Zn 1 1.909880131660947e+00 1.909880130462656e+00 1.19829e-09 7.94835e-09 2 -3.703533080615828e+00 -3.703533081532383e+00 9.16555e-10 1.33715e-08 3 1.611339401548486e+00 1.611339398778859e+00 2.76963e-09 2.44891e-08 ----------------------------------------------------------------------------------------------------- 20 Zn 1 -3.430162366997629e+00 -3.430162368880383e+00 1.88275e-09 6.91587e-09 2 2.113414476254782e+00 2.113414471177914e+00 5.07687e-09 8.63687e-09 3 1.546782379929549e+00 1.546782378490100e+00 1.43945e-09 4.84673e-09 ----------------------------------------------------------------------------------------------------- 21 Zn 1 -3.636490157197333e+00 -3.636490159307510e+00 2.11018e-09 7.81291e-09 2 -9.641606353259697e-01 -9.641605930901749e-01 4.22358e-08 4.54630e-06 * 3 1.288064004612623e+00 1.288063989629119e+00 1.49835e-08 2.36541e-07 * ----------------------------------------------------------------------------------------------------- 22 Zn 1 1.661978111296580e+00 1.661978110345411e+00 9.51169e-10 6.81614e-09 2 1.709609190409507e+00 1.709609192767511e+00 2.35800e-09 1.75076e-08 3 8.176492313934364e-01 8.176492340564327e-01 2.66300e-09 1.78131e-08 ----------------------------------------------------------------------------------------------------- 23 Zn 1 1.017837716328893e+00 1.017837716276931e+00 5.19627e-11 2.14457e-08 2 -3.413835631247615e-01 -3.413835636330505e-01 5.08289e-10 3.20592e-09 3 7.439268548040427e-01 7.439268537512702e-01 1.05277e-09 7.36982e-09 ----------------------------------------------------------------------------------------------------- 24 Zn 1 -2.675429671538914e-01 -2.675429692586265e-01 2.10474e-09 8.01000e-09 2 4.329895633248686e-01 4.329895586262726e-01 4.69860e-09 9.28055e-09 3 5.176870596839163e-01 5.176870595492473e-01 1.34669e-10 1.09906e-08 ----------------------------------------------------------------------------------------------------- 25 Zn 1 -1.739478736235213e+00 -1.739478737980014e+00 1.74480e-09 1.72602e-09 2 2.052318737098753e+00 2.052318736864370e+00 2.34384e-10 1.37237e-08 3 2.152564148830711e+00 2.152564148161363e+00 6.69348e-10 1.77431e-09 ----------------------------------------------------------------------------------------------------- 26 Zn 1 -8.925259221650707e-01 -8.925259234270976e-01 1.26203e-09 5.63535e-09 2 -7.072703294140275e-03 -7.072700108248292e-03 3.18589e-09 6.16703e-09 3 -9.918440130456861e-01 -9.918440135491512e-01 5.03465e-10 6.19433e-09 ----------------------------------------------------------------------------------------------------- 27 Zn 1 -6.047500631636769e-01 -6.047500637460973e-01 5.82420e-10 1.17386e-08 2 7.214293001027845e-01 7.214292973410324e-01 2.76175e-09 9.02214e-09 3 1.155499264546296e+00 1.155499264734598e+00 1.88302e-10 8.22521e-09 ----------------------------------------------------------------------------------------------------- 28 Zn 1 4.414172040464703e-01 4.414172043809496e-01 3.34479e-10 1.43390e-08 2 -4.688879487924220e-01 -4.688879518507058e-01 3.05828e-09 6.09121e-09 3 -2.468570574617871e-01 -2.468570604083950e-01 2.94661e-09 8.44820e-09 ----------------------------------------------------------------------------------------------------- 29 Zn 1 -6.352293070581722e-01 -6.352293055456605e-01 1.51251e-09 1.66161e-08 2 4.066586692730604e-01 4.066586539867499e-01 1.52863e-08 5.52533e-08 * 3 -1.240046878294621e+00 -1.240046879544759e+00 1.25014e-09 1.80946e-08 ----------------------------------------------------------------------------------------------------- 30 Zn 1 1.140132611095674e+00 1.140132610324842e+00 7.70831e-10 1.61715e-09 2 1.146196216356625e+00 1.146196215558877e+00 7.97748e-10 1.87053e-08 3 1.385475472763619e+00 1.385475473594586e+00 8.30968e-10 1.90844e-08 ----------------------------------------------------------------------------------------------------- 31 Zn 1 1.418441638633692e+00 1.418441637774397e+00 8.59294e-10 1.66430e-09 2 -1.183503336675773e+00 -1.183503338331128e+00 1.65535e-09 3.04647e-09 3 4.861151193433287e-01 4.861151197655005e-01 4.22172e-10 2.16660e-08 ----------------------------------------------------------------------------------------------------- 32 Zn 1 -7.635249941115938e-01 -7.635249938867535e-01 2.24840e-10 1.49000e-08 2 1.246455293029735e+00 1.246455295668392e+00 2.63866e-09 3.91845e-09 3 1.192741109914867e+00 1.192741108800957e+00 1.11391e-09 1.08365e-08 ----------------------------------------------------------------------------------------------------- * 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 = 26, direction = 2: |F_model - F_numer| error = ----------------------- = 4.50449e-07 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 = H O Zn | a0 = 3.5565505079406035 | (Configuration in file "config-HOZn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -5.014251632944348e-01 -5.015001562220488e-01 7.49929e-05 1.73345e-03 2 -3.037217408679751e-01 -3.036904636186143e-01 3.12772e-05 9.67310e-05 3 -2.424647537684382e-01 -2.424728218279618e-01 8.06806e-06 1.75216e-04 ----------------------------------------------------------------------------------------------------- 2 Zn 1 -1.174227509918373e+00 -1.174351766627664e+00 1.24257e-04 4.47658e-03 2 -2.962635842314514e+00 -2.962645406652953e+00 9.56434e-06 2.74313e-03 3 -3.799468796828040e+00 -3.799426674467792e+00 4.21224e-05 1.72906e-05 ----------------------------------------------------------------------------------------------------- 3 Zn 1 -8.154255684096144e-01 -8.154134258982390e-01 1.21425e-05 3.28581e-06 2 1.016731398413290e+00 1.017283222421390e+00 5.51824e-04 2.55474e-03 3 3.233129041193050e+00 3.233015966156745e+00 1.13075e-04 6.90057e-03 ----------------------------------------------------------------------------------------------------- 4 H 1 -1.077867895958259e+00 -1.077895213774712e+00 2.73178e-05 4.68504e-03 2 -7.051389781344754e-02 -7.054131726114059e-02 2.74194e-05 1.22989e-04 3 9.076803453356224e-01 9.075600124909773e-01 1.20333e-04 2.02531e-03 ----------------------------------------------------------------------------------------------------- 5 H 1 -2.766259007205283e-01 -2.766074612306993e-01 1.84395e-05 1.62031e-04 2 5.740712214059791e-01 5.741547952470970e-01 8.35738e-05 2.17673e-03 3 -3.501040982816430e-01 -3.502130054912860e-01 1.08907e-04 4.98443e-03 ----------------------------------------------------------------------------------------------------- 6 H 1 3.712565857038478e-01 3.712725276880111e-01 1.59420e-05 2.21000e-04 2 1.018167637447846e-02 1.017849754686151e-02 3.17883e-06 1.20969e-05 3 -3.731157509461787e-01 -3.732371430683611e-01 1.21392e-04 5.25744e-06 ----------------------------------------------------------------------------------------------------- 7 Zn 1 6.447979717028995e-01 6.441712262086966e-01 6.26745e-04 1.79699e-04 2 2.374382965811562e+00 2.374812217183062e+00 4.29251e-04 1.47047e-03 3 1.906955275828350e+00 1.907005950109428e+00 5.06743e-05 1.89272e-04 ----------------------------------------------------------------------------------------------------- 8 O 1 2.389149168601725e-01 2.389388741872230e-01 2.39573e-05 8.85400e-04 2 -3.204853159158425e+00 -3.205063302333280e+00 2.10143e-04 9.26956e-05 3 -2.750483781579494e+00 -2.751453155588919e+00 9.69374e-04 1.15053e-03 ----------------------------------------------------------------------------------------------------- 9 H 1 -1.114912864074141e+00 -1.114922209968970e+00 9.34589e-06 2.27891e-05 2 6.552341570290078e-01 6.552256900135547e-01 8.46702e-06 1.13928e-04 3 -6.561738716363941e-01 -6.561843687958165e-01 1.04972e-05 1.53976e-04 ----------------------------------------------------------------------------------------------------- 10 O 1 9.481328412792718e-01 9.489405571665565e-01 8.07716e-04 3.99010e-05 2 -1.301802218415623e+00 -1.301881852824974e+00 7.96344e-05 1.67871e-03 3 1.911342078577334e-01 1.912403469368361e-01 1.06139e-04 1.82043e-04 ----------------------------------------------------------------------------------------------------- 11 Zn 1 -2.411315482267565e+00 -2.411421527534242e+00 1.06045e-04 1.90698e-04 2 3.497419095555871e+00 3.496928534187369e+00 4.90561e-04 1.08613e-03 3 6.582120650351839e+00 6.582628963813790e+00 5.08313e-04 2.76129e-03 ----------------------------------------------------------------------------------------------------- 12 O 1 1.776730897980140e+00 1.776301406360608e+00 4.29492e-04 6.87674e-03 2 -3.909844748122609e-01 -3.908567675831183e-01 1.27707e-04 2.26248e-03 3 8.974757420999816e-01 8.975000731045006e-01 2.43310e-05 1.43222e-03 ----------------------------------------------------------------------------------------------------- 13 Zn 1 2.202643822281586e+00 2.202701952539257e+00 5.81303e-05 4.53006e-05 2 1.680216090066373e+00 1.680016771618356e+00 1.99318e-04 1.46160e-04 3 -1.706673864987678e+00 -1.706463453464087e+00 2.10412e-04 1.30755e-06 ----------------------------------------------------------------------------------------------------- 14 Zn 1 2.389279697507314e-01 2.389298246983135e-01 1.85495e-06 4.75606e-07 2 1.092802554926228e+00 1.092772764675025e+00 2.97903e-05 1.84107e-06 3 -1.467466988509552e+00 -1.467412941451486e+00 5.40471e-05 9.32414e-05 ----------------------------------------------------------------------------------------------------- 15 H 1 5.662774944940814e-01 5.663028458188927e-01 2.53513e-05 6.75200e-06 2 -1.065425308429883e+00 -1.065454939687555e+00 2.96313e-05 1.79648e-04 3 1.877657332980926e+00 1.877586556332101e+00 7.07766e-05 2.17959e-04 ----------------------------------------------------------------------------------------------------- 16 H 1 8.112169748976392e-01 8.111731433581312e-01 4.38315e-05 1.25962e-04 2 2.476383409806172e-01 2.476373507145298e-01 9.90266e-07 4.80003e-04 3 4.103844173539788e-01 4.102079631938950e-01 1.76454e-04 3.66053e-04 ----------------------------------------------------------------------------------------------------- 17 O 1 1.876711755295091e+00 1.876794510781532e+00 8.27555e-05 8.25219e-04 2 5.315220744209680e-01 5.313738535829786e-01 1.48221e-04 2.18084e-05 3 1.233604728739619e+00 1.233235198926662e+00 3.69530e-04 1.42986e-03 ----------------------------------------------------------------------------------------------------- 18 O 1 1.199459535545294e+00 1.199539835377673e+00 8.02998e-05 5.14926e-04 2 -1.607211492017037e+00 -1.606959136513059e+00 2.52356e-04 4.89484e-03 3 -9.445566710193123e-01 -9.447341582599683e-01 1.77487e-04 5.24452e-04 ----------------------------------------------------------------------------------------------------- 19 Zn 1 -2.276239928118910e+00 -2.276372304239955e+00 1.32376e-04 7.77039e-04 2 -1.115868694921344e-01 -1.115270449491879e-01 5.98245e-05 1.06469e-04 3 -1.508755756292743e+00 -1.509480091055052e+00 7.24335e-04 6.31848e-05 ----------------------------------------------------------------------------------------------------- 20 Zn 1 1.224816024205028e+00 1.224806923820577e+00 9.10038e-06 5.95389e-03 2 1.277257752908357e+00 1.277033492501656e+00 2.24260e-04 1.73144e-03 3 -2.930859957285334e+00 -2.931700805587909e+00 8.40848e-04 1.99110e-03 ----------------------------------------------------------------------------------------------------- 21 H 1 1.534379520378468e-01 1.534114327910105e-01 2.65192e-05 3.24850e-05 2 5.431019493835078e-02 5.403277109827385e-02 2.77424e-04 2.69011e-04 3 4.636049222804650e-01 4.636098441138639e-01 4.92183e-06 9.01675e-05 ----------------------------------------------------------------------------------------------------- 22 O 1 -1.847017243433183e+00 -1.847103712435560e+00 8.64690e-05 2.16571e-03 2 -2.001804421326034e+00 -2.001716330633311e+00 8.80907e-05 7.25977e-04 3 1.205550495897989e+00 1.206056887460412e+00 5.06392e-04 5.55808e-03 ----------------------------------------------------------------------------------------------------- 23 H 1 7.038809285529450e-01 7.039237937271762e-01 4.28652e-05 9.65962e-05 2 8.853698479700710e-02 8.846031439303755e-02 7.66704e-05 1.41642e-04 3 -6.593792778541790e-01 -6.593553452970399e-01 2.39326e-05 1.84688e-03 ----------------------------------------------------------------------------------------------------- 24 Zn 1 -4.026446776990336e-01 -4.026017502840584e-01 4.29274e-05 1.20589e-04 2 1.015294305948439e+00 1.015364059937897e+00 6.97540e-05 7.60761e-04 3 1.568835889788565e-01 1.553441309731618e-01 1.53946e-03 3.17493e-04 ----------------------------------------------------------------------------------------------------- 25 O 1 7.652459440758703e-01 7.653496354251353e-01 1.03691e-04 4.80296e-05 2 -1.403834764020116e+00 -1.403854294323195e+00 1.95303e-05 2.32916e-03 3 -5.263382687921633e-01 -5.265621826046566e-01 2.23914e-04 7.01147e-04 ----------------------------------------------------------------------------------------------------- 26 Zn 1 -2.306588472461298e+00 -2.306647046014591e+00 5.85736e-05 4.37613e-03 2 -1.550452027515136e+00 -1.550839388115862e+00 3.87361e-04 4.86803e-03 3 2.916952193917976e+00 2.918116893874801e+00 1.16470e-03 2.80323e-04 ----------------------------------------------------------------------------------------------------- 27 O 1 8.971849215554759e-01 8.977530169045943e-01 5.68095e-04 5.05391e-05 2 -1.540495057747817e+00 -1.540639280665153e+00 1.44223e-04 2.59322e-03 3 -1.394929460699059e-01 -1.395234444763515e-01 3.04984e-05 8.32116e-03 * ----------------------------------------------------------------------------------------------------- 28 O 1 5.713954553069137e-01 5.715090098628144e-01 1.13555e-04 4.41967e-04 2 7.673682282183184e-01 7.675354367551072e-01 1.67209e-04 1.22557e-06 3 -2.058469013689471e-01 -2.058149217982368e-01 3.19796e-05 2.75651e-04 ----------------------------------------------------------------------------------------------------- 29 H 1 9.452975894873318e-01 9.454511593290292e-01 1.53570e-04 3.15790e-03 2 2.210223294830657e+00 2.210104502943143e+00 1.18792e-04 1.03929e-04 3 -1.352055135125519e+00 -1.352044889471537e+00 1.02457e-05 4.13923e-05 ----------------------------------------------------------------------------------------------------- 30 O 1 -1.391307732900164e+00 -1.391531689772887e+00 2.23957e-04 8.98828e-04 2 -1.009061360783897e+00 -1.009183327788603e+00 1.21967e-04 2.13229e-04 3 7.494036150573576e-01 7.493322017613359e-01 7.14133e-05 1.27589e-04 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.883384309217334e-01 -1.883694384979675e-01 3.10076e-05 6.24985e-05 2 1.159743849474730e+00 1.159589387697224e+00 1.54462e-04 3.84111e-03 3 -1.028884900727013e+00 -1.028809800897176e+00 7.50998e-05 4.62015e-03 ----------------------------------------------------------------------------------------------------- 32 O 1 -3.523927108349323e-01 -3.523981749139570e-01 5.46408e-06 1.40226e-03 2 2.714484486140675e-01 2.714400071828948e-01 8.44143e-06 1.76918e-04 3 -2.090414836801210e+00 -2.090479533147338e+00 6.46963e-05 2.72231e-03 ----------------------------------------------------------------------------------------------------- * 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 = 24, direction = 3: |F_model - F_numer| error = ----------------------- = 9.90998e-03 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.90998e-03 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: D Comment: The letter grade D was assigned because the normalized error in the computation was 9.90998e-03 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.