!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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 -9.144277640567595e-01 -9.144277758952746e-01 1.18385e-08 5.46717e-08 2 1.147410513784293e+00 1.147410503596110e+00 1.01882e-08 4.49003e-08 3 1.490962614526571e-01 1.490962497303005e-01 1.17224e-08 3.20140e-08 ----------------------------------------------------------------------------------------------------- 2 H 1 1.928553138505458e+00 1.928553151110378e+00 1.26049e-08 7.71775e-07 2 -2.173573107880245e+00 -2.173573119265776e+00 1.13855e-08 9.14971e-08 3 3.374607579707332e-01 3.374606722268168e-01 8.57439e-08 8.51617e-07 ----------------------------------------------------------------------------------------------------- 3 H 1 2.905399172813532e+00 2.905398997692286e+00 1.75121e-07 8.43178e-07 2 3.789422238478957e-01 3.789421164846905e-01 1.07363e-07 3.25716e-07 3 7.294333872169968e-01 7.294333167836129e-01 7.04334e-08 6.09232e-07 ----------------------------------------------------------------------------------------------------- 4 H 1 -7.723897920364752e-01 -7.723897919313799e-01 1.05095e-10 7.84135e-08 2 -4.725672201077420e-01 -4.725672280854112e-01 7.97767e-09 3.94484e-07 3 -1.682312472539129e+00 -1.682312509106502e+00 3.65674e-08 4.14235e-07 ----------------------------------------------------------------------------------------------------- 5 H 1 -2.357523922438707e+00 -2.357523926787313e+00 4.34861e-09 6.13944e-07 2 1.258461574753295e+00 1.258461555135190e+00 1.96181e-08 9.03435e-08 3 -2.106653658675894e+00 -2.106653671633548e+00 1.29577e-08 6.78027e-08 ----------------------------------------------------------------------------------------------------- 6 H 1 8.792820766726385e-02 8.792818962444418e-02 1.80428e-08 8.16248e-08 2 7.133856685380914e-01 7.133856944109078e-01 2.58728e-08 3.78352e-07 3 -1.970503559655969e+00 -1.970503725504144e+00 1.65848e-07 6.69814e-07 ----------------------------------------------------------------------------------------------------- 7 H 1 3.238959318180987e+00 3.238959331183932e+00 1.30029e-08 9.09808e-07 2 6.455453608100837e+00 6.455453595482026e+00 1.26188e-08 5.39648e-08 3 4.287607384178669e+00 4.287607374825350e+00 9.35332e-09 4.50780e-08 ----------------------------------------------------------------------------------------------------- 8 H 1 8.196573193217597e-01 8.196574647802478e-01 1.45458e-07 1.25665e-06 2 -9.969591352188222e-01 -9.969595276610552e-01 3.92442e-07 1.70911e-06 3 -3.524859364752663e-01 -3.524852877940995e-01 6.48681e-07 3.77050e-06 * ----------------------------------------------------------------------------------------------------- 9 H 1 -9.097468501262421e-01 -9.097468655903067e-01 1.54641e-08 2.03868e-08 2 1.812040333146190e-01 1.812040011064369e-01 3.22082e-08 4.69421e-07 3 1.197635925711187e-01 1.197635809165790e-01 1.16545e-08 1.35619e-07 ----------------------------------------------------------------------------------------------------- 10 H 1 4.113310837815715e-01 4.113310780161665e-01 5.76540e-09 1.23565e-07 2 2.127385213890045e+00 2.127385203115127e+00 1.07749e-08 1.28909e-07 3 -3.742867184549677e-01 -3.742867298549346e-01 1.14000e-08 5.57413e-08 ----------------------------------------------------------------------------------------------------- 11 H 1 2.329247711467852e-01 2.329232871953101e-01 1.48395e-06 3.34098e-06 * 2 -1.827496335054951e+00 -1.827496312869221e+00 2.21857e-08 3.46245e-07 3 1.043856462554277e+00 1.043857154971476e+00 6.92417e-07 1.35252e-05 * ----------------------------------------------------------------------------------------------------- 12 H 1 -1.190040026603651e+00 -1.190039987134055e+00 3.94696e-08 6.91782e-07 2 9.614892301345440e-01 9.614892245300517e-01 5.60449e-09 1.38755e-07 3 -1.687163623146529e+00 -1.687164675772156e+00 1.05263e-06 1.76009e-06 ----------------------------------------------------------------------------------------------------- 13 H 1 5.326284655260245e+00 5.326284581057358e+00 7.42029e-08 5.36697e-07 2 -1.052833396930368e+00 -1.052833394240984e+00 2.68938e-09 9.85733e-07 3 3.347972090321915e+00 3.347972068286850e+00 2.20351e-08 9.17642e-08 ----------------------------------------------------------------------------------------------------- 14 H 1 5.968095607693862e-01 5.968095256260819e-01 3.51433e-08 2.42862e-07 2 7.152348533054004e-01 7.152348432339789e-01 1.00714e-08 5.01316e-08 3 -3.684140818709978e-01 -3.684140953425610e-01 1.34716e-08 1.26397e-07 ----------------------------------------------------------------------------------------------------- 15 H 1 -2.437483924469212e+00 -2.437483959569408e+00 3.51002e-08 9.35326e-07 2 -7.794048564855409e-01 -7.794044180973830e-01 4.38388e-07 6.38017e-06 * 3 -6.086798674686362e+00 -6.086798676401227e+00 1.71486e-09 5.93950e-08 ----------------------------------------------------------------------------------------------------- 16 H 1 -8.596440626603860e-01 -8.596439784697312e-01 8.41907e-08 5.14540e-07 2 1.724615451238251e+00 1.724615445772138e+00 5.46611e-09 2.86412e-07 3 -1.299305969916200e+00 -1.299305939769611e+00 3.01466e-08 1.21329e-06 ----------------------------------------------------------------------------------------------------- 17 H 1 -2.349387070227037e+00 -2.349387076581109e+00 6.35407e-09 3.93931e-08 2 1.453174821621872e+00 1.453174814917682e+00 6.70419e-09 7.22230e-08 3 4.185944425591600e+00 4.185944421605527e+00 3.98607e-09 4.66403e-08 ----------------------------------------------------------------------------------------------------- 18 H 1 -3.788278282097961e-02 -3.788281611161006e-02 3.32906e-08 1.64815e-07 2 -2.498385680332159e-01 -2.498386056002560e-01 3.75670e-08 1.19006e-06 3 -1.725732884549717e+00 -1.725732994600592e+00 1.10051e-07 1.08588e-06 ----------------------------------------------------------------------------------------------------- 19 H 1 2.341671842222421e+00 2.341671828619582e+00 1.36028e-08 1.47553e-07 2 5.054072190178708e-01 5.054072021592398e-01 1.68586e-08 4.11363e-08 3 1.606656444674669e+00 1.606656419509401e+00 2.51653e-08 1.69124e-07 ----------------------------------------------------------------------------------------------------- 20 H 1 -1.303250994191809e+00 -1.303251003220102e+00 9.02829e-09 3.73016e-07 2 -1.737783030612637e+00 -1.737783038536069e+00 7.92343e-09 1.80223e-08 3 -2.351994785394930e+00 -2.351994794785255e+00 9.39033e-09 1.05509e-07 ----------------------------------------------------------------------------------------------------- 21 H 1 -4.609463205143352e-01 -4.609463097936792e-01 1.07207e-08 7.19329e-07 2 -2.364834893925805e+00 -2.364835125907628e+00 2.31982e-07 2.88617e-06 3 5.873617248681311e+00 5.873617162297020e+00 8.63843e-08 5.93069e-06 * ----------------------------------------------------------------------------------------------------- 22 H 1 5.541901810855761e-01 5.541903067699383e-01 1.25684e-07 1.15230e-04 * 2 -3.524565419860304e+00 -3.524565426370281e+00 6.50998e-09 1.04226e-07 3 -5.780845335880074e+00 -5.780845340950620e+00 5.07055e-09 1.64434e-07 ----------------------------------------------------------------------------------------------------- 23 H 1 -2.159823774744627e+00 -2.159823758739077e+00 1.60055e-08 9.09563e-08 2 -1.074416585075785e+00 -1.074416583003660e+00 2.07212e-09 8.36919e-08 3 -1.540472378021396e+00 -1.540472403878663e+00 2.58573e-08 1.03031e-07 ----------------------------------------------------------------------------------------------------- 24 H 1 -1.730105981756016e+00 -1.730105984337795e+00 2.58178e-09 1.53694e-08 2 -1.151590107813584e+00 -1.151590110380504e+00 2.56692e-09 4.76918e-08 3 4.073550631270083e-01 4.073550611062720e-01 2.02074e-09 7.69037e-09 ----------------------------------------------------------------------------------------------------- 25 H 1 2.905483876951863e-01 2.905483953219535e-01 7.62677e-09 6.01055e-08 2 3.106508740947743e-01 3.106508628160400e-01 1.12787e-08 5.99458e-08 3 7.478975064228865e-03 7.478976086798597e-03 1.02257e-09 9.39610e-08 ----------------------------------------------------------------------------------------------------- 26 H 1 -9.037361435563653e-01 -9.037359930891875e-01 1.50467e-07 8.07697e-05 * 2 3.046963964227002e-01 3.046963953904859e-01 1.03221e-09 6.72352e-07 3 -3.269840542225442e+00 -3.269840322737807e+00 2.19488e-07 2.23020e-06 ----------------------------------------------------------------------------------------------------- 27 H 1 -5.564114426002172e+00 -5.564114430775962e+00 4.77379e-09 6.96231e-08 2 3.366660003529503e+00 3.366660006975828e+00 3.44632e-09 1.14381e-07 3 3.148082189257383e+00 3.148082187676259e+00 1.58112e-09 2.92707e-08 ----------------------------------------------------------------------------------------------------- 28 H 1 4.400497355532792e+00 4.400497350111945e+00 5.42085e-09 3.59780e-08 2 -4.581591353625581e+00 -4.581591384802827e+00 3.11772e-08 1.30578e-08 3 1.790823517361018e+00 1.790823522838737e+00 5.47772e-09 8.82600e-08 ----------------------------------------------------------------------------------------------------- 29 H 1 -5.967905854401651e-01 -5.967908193389541e-01 2.33899e-07 7.48267e-06 * 2 -9.354718986624342e-01 -9.354717174796769e-01 1.81183e-07 2.69939e-05 * 3 2.200951467995261e+00 2.200950736917406e+00 7.31078e-07 4.31872e-06 * ----------------------------------------------------------------------------------------------------- 30 H 1 8.619911546868440e-01 8.619911341119467e-01 2.05749e-08 9.56242e-08 2 5.283243040837114e-01 5.283242957558734e-01 8.32784e-09 8.95477e-08 3 1.171710795182673e+00 1.171710900209293e+00 1.05027e-07 1.18381e-04 * ----------------------------------------------------------------------------------------------------- 31 H 1 -4.464219358668479e-02 -4.464219590255642e-02 2.31587e-09 7.35371e-08 2 1.262297070103970e-01 1.262297010948873e-01 5.91551e-09 9.93334e-08 3 -6.700251055786934e-01 -6.700251147455918e-01 9.16690e-09 5.16112e-08 ----------------------------------------------------------------------------------------------------- 32 H 1 5.951904665618210e-01 5.951904565222085e-01 1.00396e-08 8.08123e-08 2 6.642002125989079e-01 6.642002116937273e-01 9.05181e-10 1.36018e-08 3 8.590256638700511e-01 8.590256628361986e-01 1.03385e-09 1.15771e-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 = ----------------------- = 8.78779e-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 = 2.8695106506347656 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -7.545484567905657e-01 -7.545480694134882e-01 3.87377e-07 4.25932e-06 2 -1.431663812077547e-01 -1.431666670157085e-01 2.85808e-07 7.33610e-06 3 2.955594499851991e-02 2.955529408920294e-02 6.50909e-07 1.92310e-06 ----------------------------------------------------------------------------------------------------- 2 O 1 -2.377286475440131e+00 -2.377286354937941e+00 1.20502e-07 3.08572e-05 2 9.823485083413626e-01 9.823564815268256e-01 7.97319e-06 3.88275e-05 3 -1.643812321387191e+00 -1.643809743203739e+00 2.57818e-06 3.41748e-06 ----------------------------------------------------------------------------------------------------- 3 O 1 1.233087989863171e+00 1.233099594973579e+00 1.16051e-05 6.99129e-05 2 -3.574746503239111e+00 -3.574743853315026e+00 2.64992e-06 1.62754e-04 3 -2.730553193373431e+00 -2.730551467468202e+00 1.72591e-06 5.39254e-05 ----------------------------------------------------------------------------------------------------- 4 O 1 -4.405437110198104e+00 -4.405436922062016e+00 1.88136e-07 2.98858e-05 2 -2.209116151507961e+00 -2.209113991980730e+00 2.15953e-06 4.44522e-05 3 -4.041943855109579e+00 -4.041942816798530e+00 1.03831e-06 1.15975e-05 ----------------------------------------------------------------------------------------------------- 5 O 1 -3.318140058630125e+00 -3.318138772163282e+00 1.28647e-06 1.49257e-05 2 -2.689293940053545e+00 -2.689291832896286e+00 2.10716e-06 5.23715e-05 3 9.259288967931526e-01 9.259284003132476e-01 4.96480e-07 6.92578e-05 ----------------------------------------------------------------------------------------------------- 6 O 1 3.720433789891888e+00 3.720433737512960e+00 5.23789e-08 4.79701e-06 2 -1.159994722709552e-01 -1.159901977525096e-01 9.27452e-06 2.67793e-05 3 6.211789568966126e-01 6.211789017005263e-01 5.51961e-08 3.79966e-05 ----------------------------------------------------------------------------------------------------- 7 O 1 3.025000395309823e+00 3.025000221390643e+00 1.73919e-07 5.38137e-05 2 -7.809236300606118e-01 -7.809239948145957e-01 3.64754e-07 2.00374e-06 3 -3.971045205806969e+00 -3.971045222051584e+00 1.62446e-08 1.13624e-05 ----------------------------------------------------------------------------------------------------- 8 O 1 1.782489586544294e+00 1.782486789893924e+00 2.79665e-06 6.39395e-05 2 2.675271649079372e+00 2.675266700578598e+00 4.94850e-06 1.26182e-05 3 -1.631954906515547e+00 -1.631955519008897e+00 6.12493e-07 2.47966e-05 ----------------------------------------------------------------------------------------------------- 9 O 1 7.898669271469347e-01 7.898680574367155e-01 1.13029e-06 1.48113e-05 2 -8.736683556257967e-01 -8.736716032250681e-01 3.24760e-06 2.55970e-03 * 3 -7.974722563708013e-01 -7.974760435872421e-01 3.78722e-06 2.69260e-05 ----------------------------------------------------------------------------------------------------- 10 O 1 -1.680972003102480e+00 -1.680969607885805e+00 2.39522e-06 6.14934e-06 2 6.265446713275619e-01 6.265456725311928e-01 1.00120e-06 4.91785e-06 3 7.861769731152567e-01 7.861760803298472e-01 8.92785e-07 1.75952e-05 ----------------------------------------------------------------------------------------------------- 11 O 1 -1.969447727511753e+00 -1.969596133054425e+00 1.48406e-04 9.52107e+00 * 2 3.154323470458105e+00 3.154334315469224e+00 1.08450e-05 2.65897e-04 * 3 -3.096259392047579e+00 -3.097166111270605e+00 9.06719e-04 1.45928e-03 * ----------------------------------------------------------------------------------------------------- 12 O 1 9.951719766099361e-01 9.951745596034621e-01 2.58299e-06 2.79576e-05 2 4.513875522081042e-01 4.513841858832739e-01 3.36632e-06 2.10392e-05 3 -9.273388312576606e-01 -9.273384397334932e-01 3.91524e-07 5.72317e-06 ----------------------------------------------------------------------------------------------------- 13 O 1 1.196800575533924e+00 1.196799413177323e+00 1.16236e-06 7.28495e-06 2 1.338743263932015e+00 1.338742920121282e+00 3.43811e-07 6.50339e-06 3 -8.703957706352554e-01 -8.703939922971600e-01 1.77834e-06 3.48643e-06 ----------------------------------------------------------------------------------------------------- 14 O 1 -1.545899902645299e+00 -1.545898284544092e+00 1.61810e-06 5.94520e-05 2 -2.246498008061254e+00 -2.246498351382083e+00 3.43321e-07 6.49696e-06 3 1.154096225713488e-01 1.154098436069212e-01 2.21036e-07 6.71058e-06 ----------------------------------------------------------------------------------------------------- 15 O 1 4.368876954840693e+00 4.368885597154411e+00 8.64231e-06 5.60503e-05 2 2.679630830263036e+00 2.679640525397345e+00 9.69513e-06 1.32801e-05 3 -2.698234840571549e+00 -2.698238624837317e+00 3.78427e-06 3.10849e-05 ----------------------------------------------------------------------------------------------------- 16 O 1 3.404964923186423e+00 3.404966660154829e+00 1.73697e-06 7.19964e-06 2 3.681356828864463e+00 3.681352865377864e+00 3.96349e-06 4.39758e-06 3 -1.309951371977431e-01 -1.309952691688290e-01 1.31971e-07 9.24544e-06 ----------------------------------------------------------------------------------------------------- 17 O 1 -1.304926714980345e+00 -1.304925377205023e+00 1.33778e-06 8.46908e-06 2 -4.909812898626976e-01 -4.909804891470214e-01 8.00716e-07 2.70836e-06 3 1.985099961737260e+00 1.985102448255558e+00 2.48652e-06 1.15136e-05 ----------------------------------------------------------------------------------------------------- 18 O 1 -3.232456343994949e+00 -3.232444763538632e+00 1.15805e-05 3.66956e-05 2 -3.087708907430175e+00 -3.087702398891644e+00 6.50854e-06 2.11949e-05 3 -4.177820540790671e-03 -4.185068780518802e-03 7.24824e-06 9.73932e-05 ----------------------------------------------------------------------------------------------------- 19 O 1 -1.304791825902668e+00 -1.304789472034552e+00 2.35387e-06 3.26501e-05 2 -7.533316324453687e-01 -7.533405620768621e-01 8.92963e-06 2.43142e-04 * 3 1.554517431962268e+00 1.554500636339684e+00 1.67956e-05 6.21142e-05 ----------------------------------------------------------------------------------------------------- 20 O 1 -4.419912601061458e-02 -4.419900487676946e-02 1.21134e-07 3.74981e-05 2 1.777769597546247e+00 1.777769362396504e+00 2.35150e-07 1.99597e-06 3 -2.584406680995036e-01 -2.584505510872055e-01 9.88299e-06 1.67208e-04 ----------------------------------------------------------------------------------------------------- 21 O 1 2.104260694234624e+00 2.104242019395081e+00 1.86748e-05 5.39136e-05 2 -4.308815356270823e+00 -4.308815335420977e+00 2.08498e-08 5.54796e-05 3 2.861489330165488e+00 2.861490507381689e+00 1.17722e-06 6.44008e-06 ----------------------------------------------------------------------------------------------------- 22 O 1 2.232917789879506e+00 2.232917736645092e+00 5.32344e-08 1.32055e-02 * 2 -7.864321537797360e-01 -7.864328507254859e-01 6.96946e-07 1.04046e-06 3 1.646381071424050e+00 1.646380917243897e+00 1.54180e-07 3.22288e-06 ----------------------------------------------------------------------------------------------------- 23 O 1 6.806342621973616e-01 6.806342114658759e-01 5.07315e-08 1.24467e-06 2 9.995169955906802e-01 9.995170444765926e-01 4.88859e-08 2.27462e-06 3 -1.600971999354819e+00 -1.600972144852021e+00 1.45497e-07 3.33093e-06 ----------------------------------------------------------------------------------------------------- 24 O 1 5.323244516757806e-01 5.323251570438376e-01 7.05368e-07 1.80730e-02 * 2 -6.692957304675378e-01 -6.692958006735379e-01 7.02060e-08 1.77020e-06 3 4.965168956279771e+00 4.965169892730827e+00 9.36451e-07 2.88438e-02 * ----------------------------------------------------------------------------------------------------- 25 O 1 -1.009350591528167e+00 -1.009346616998157e+00 3.97453e-06 1.32694e-05 2 -1.903090737498447e-01 -1.903079503883857e-01 1.12336e-06 1.23477e-05 3 1.255789834242015e+00 1.255789852748689e+00 1.85067e-08 1.00582e-05 ----------------------------------------------------------------------------------------------------- 26 O 1 -4.381314125251547e+00 -4.381315140942743e+00 1.01569e-06 5.79394e-06 2 1.559915578322045e+00 1.560041197129008e+00 1.25619e-04 6.25665e-04 * 3 9.050312980044755e-01 9.050341269731005e-01 2.82897e-06 4.60552e-04 * ----------------------------------------------------------------------------------------------------- 27 O 1 -2.942221647214412e+00 -2.942221249684405e+00 3.97530e-07 3.88871e-05 2 2.526939450751525e+00 2.526946061796692e+00 6.61105e-06 2.75716e-05 3 3.131385142907163e+00 3.131350552183252e+00 3.45907e-05 4.53958e-04 * ----------------------------------------------------------------------------------------------------- 28 O 1 1.223996578299457e+00 1.223996621994948e+00 4.36955e-08 1.11272e-05 2 1.028377779112793e-01 1.028377653954993e-01 1.25158e-08 3.23345e-06 3 2.752505204709292e-01 2.752511428568076e-01 6.22386e-07 7.42683e-06 ----------------------------------------------------------------------------------------------------- 29 O 1 2.518947732320925e+00 2.518943862010017e+00 3.87031e-06 5.79696e-04 * 2 1.060309400252764e+00 1.060308822172832e+00 5.78080e-07 7.25061e-05 3 1.470451393871775e+00 1.470419204589541e+00 3.21893e-05 1.09115e-03 * ----------------------------------------------------------------------------------------------------- 30 O 1 -9.520596899643775e-01 -9.520591452070886e-01 5.44757e-07 2.69990e-02 * 2 -1.270700157090404e+00 -1.270701059491189e+00 9.02401e-07 6.15534e-06 3 -3.378490014182850e-01 -3.378491550084363e-01 1.53590e-07 2.02893e-06 ----------------------------------------------------------------------------------------------------- 31 O 1 -1.021312470784433e+00 -1.021313361719641e+00 8.90935e-07 4.16339e-06 2 1.313439785275498e+00 1.313439769177030e+00 1.60985e-08 2.58089e-06 3 -4.545922404382064e-01 -4.545915870814192e-01 6.53357e-07 1.38679e-05 ----------------------------------------------------------------------------------------------------- 32 O 1 2.434589642415241e+00 2.434589013459615e+00 6.28956e-07 1.84231e-05 2 -7.393486170004813e-01 -7.393482768915314e-01 3.40109e-07 2.99709e-06 3 2.667222104684820e+00 2.667222363029520e+00 2.58345e-07 1.33647e-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 = ----------------------- = 1.73193e-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 1.783423071688472e-01 1.783423086414650e-01 1.47262e-09 6.12046e-09 2 3.475174250594667e-01 3.475174201768422e-01 4.88262e-09 8.79603e-09 3 4.861629847513095e-01 4.861629837742469e-01 9.77063e-10 7.83816e-08 * ----------------------------------------------------------------------------------------------------- 2 Zn 1 2.091444968160401e+00 2.091444968818454e+00 6.58052e-10 2.67415e-08 2 -1.521873102671619e+00 -1.521873104578604e+00 1.90699e-09 5.85864e-09 3 -5.464792551207510e-01 -5.464792562079639e-01 1.08721e-09 1.83223e-09 ----------------------------------------------------------------------------------------------------- 3 Zn 1 -2.226069755596916e+00 -2.226069754737193e+00 8.59722e-10 1.93808e-09 2 -1.022177456107156e+00 -1.022177456830097e+00 7.22941e-10 6.08632e-09 3 8.102083826951892e-01 8.102083787021337e-01 3.99306e-09 3.49949e-08 ----------------------------------------------------------------------------------------------------- 4 Zn 1 -1.827241606005534e+00 -1.827241608645977e+00 2.64044e-09 2.77140e-09 2 -2.574455943989768e+00 -2.574455944196630e+00 2.06862e-10 6.26253e-08 * 3 -1.860367181280618e+00 -1.860367181822559e+00 5.41941e-10 8.25312e-09 ----------------------------------------------------------------------------------------------------- 5 Zn 1 5.623987399193574e-01 5.623987400615359e-01 1.42178e-10 1.51990e-07 * 2 -8.419022505497731e-02 -8.419022717296108e-02 2.11798e-09 1.71707e-09 3 -1.892727378528927e+00 -1.892727379571404e+00 1.04248e-09 4.09120e-09 ----------------------------------------------------------------------------------------------------- 6 Zn 1 -5.774781704399574e-01 -5.774781696171279e-01 8.22829e-10 5.84789e-09 2 3.942506491762295e-01 3.942506499437572e-01 7.67528e-10 2.38548e-07 * 3 8.918812099155025e-01 8.918812083397105e-01 1.57579e-09 6.80922e-09 ----------------------------------------------------------------------------------------------------- 7 Zn 1 2.286988760058112e+00 2.286988758626095e+00 1.43202e-09 3.31723e-09 2 -4.686991703252695e-01 -4.686991692788053e-01 1.04646e-09 2.25568e-08 3 -2.769684924513479e+00 -2.769684925231529e+00 7.18051e-10 1.53002e-08 ----------------------------------------------------------------------------------------------------- 8 Zn 1 1.674897555089464e+00 1.674897553287681e+00 1.80178e-09 4.93339e-09 2 6.315963270186924e-01 6.315963327587268e-01 5.74003e-09 1.47869e-06 * 3 -4.585002788319527e-01 -4.585002793176565e-01 4.85704e-10 2.62284e-08 ----------------------------------------------------------------------------------------------------- 9 Zn 1 -1.472562149085891e+00 -1.472562150414801e+00 1.32891e-09 3.66195e-09 2 2.536750813072754e+00 2.536750811534549e+00 1.53821e-09 2.71309e-09 3 -5.247073612177424e-01 -5.247073623731846e-01 1.15544e-09 7.06197e-09 ----------------------------------------------------------------------------------------------------- 10 Zn 1 4.431664255556458e-02 4.431664175298038e-02 8.02584e-10 5.50167e-09 2 -7.577700132754206e-01 -7.577700132673127e-01 8.10785e-12 1.83033e-08 3 7.879533805169756e-01 7.879533761473680e-01 4.36961e-09 8.27190e-09 ----------------------------------------------------------------------------------------------------- 11 Zn 1 1.696103384827343e+00 1.696103387867524e+00 3.04018e-09 1.63695e-08 2 2.445328988147980e+00 2.445328987577549e+00 5.70432e-10 7.87176e-09 3 -1.437398599668798e+00 -1.437398600220906e+00 5.52108e-10 7.16201e-09 ----------------------------------------------------------------------------------------------------- 12 Zn 1 7.843214876696061e-01 7.843214862314032e-01 1.43820e-09 5.70087e-09 2 -7.511897215549244e-01 -7.511897237795875e-01 2.22466e-09 2.20134e-08 3 2.544606703282304e-01 2.544606686229287e-01 1.70530e-09 6.69962e-09 ----------------------------------------------------------------------------------------------------- 13 Zn 1 -1.824823077949176e+00 -1.824823076637135e+00 1.31204e-09 1.53510e-08 2 -2.254556014977471e+00 -2.254556015352092e+00 3.74621e-10 7.86298e-09 3 -6.139761373587714e-01 -6.139761383881607e-01 1.02939e-09 8.08181e-09 ----------------------------------------------------------------------------------------------------- 14 Zn 1 1.906807962146859e+00 1.906807962188666e+00 4.18074e-11 2.05483e-08 2 1.269166420717111e+00 1.269166417132477e+00 3.58463e-09 6.89906e-09 3 -7.600430282342684e-01 -7.600430294842239e-01 1.24996e-09 5.46132e-09 ----------------------------------------------------------------------------------------------------- 15 Zn 1 1.267850781979315e+00 1.267850781794315e+00 1.85001e-10 5.16590e-09 2 -2.777310783558571e+00 -2.777310784598277e+00 1.03971e-09 8.16370e-09 3 -1.210210904411173e+00 -1.210210905484231e+00 1.07306e-09 2.05065e-08 ----------------------------------------------------------------------------------------------------- 16 Zn 1 -2.605007344107762e+00 -2.605007344181807e+00 7.40448e-11 1.20041e-08 2 1.612507649098340e+00 1.612507648246038e+00 8.52302e-10 2.12204e-09 3 3.848879345115908e-01 3.848879340443673e-01 4.67223e-10 8.84688e-09 ----------------------------------------------------------------------------------------------------- 17 Zn 1 -1.128473955695984e+00 -1.128473956646413e+00 9.50430e-10 6.30760e-09 2 -1.701562245129451e+00 -1.701562246582809e+00 1.45336e-09 1.41935e-08 3 -1.006681538392818e-01 -1.006681529345876e-01 9.04694e-10 1.96721e-08 ----------------------------------------------------------------------------------------------------- 18 Zn 1 3.548200570326687e+00 3.548200569828404e+00 4.98282e-10 1.71946e-08 2 1.516136226332879e+00 1.516136225672605e+00 6.60273e-10 4.96784e-09 3 -1.859887458281695e+00 -1.859887459992696e+00 1.71100e-09 1.26054e-08 ----------------------------------------------------------------------------------------------------- 19 Zn 1 1.909880131660995e+00 1.909880130461977e+00 1.19902e-09 7.95188e-09 2 -3.703533080615866e+00 -3.703533081530680e+00 9.14814e-10 1.33369e-08 3 1.611339401548504e+00 1.611339398772352e+00 2.77615e-09 2.44877e-08 ----------------------------------------------------------------------------------------------------- 20 Zn 1 -3.430162366997639e+00 -3.430162368882686e+00 1.88505e-09 6.93378e-09 2 2.113414476254842e+00 2.113414471203438e+00 5.05140e-09 8.61650e-09 3 1.546782379929514e+00 1.546782378491462e+00 1.43805e-09 4.83738e-09 ----------------------------------------------------------------------------------------------------- 21 Zn 1 -3.636490157197275e+00 -3.636490159310536e+00 2.11326e-09 7.85899e-09 2 -9.641606353259335e-01 -9.641605930795226e-01 4.22464e-08 4.54623e-06 * 3 1.288064004612607e+00 1.288063989629110e+00 1.49835e-08 2.36540e-07 * ----------------------------------------------------------------------------------------------------- 22 Zn 1 1.661978111296520e+00 1.661978110346475e+00 9.50045e-10 6.83102e-09 2 1.709609190409484e+00 1.709609192767485e+00 2.35800e-09 1.75115e-08 3 8.176492313934637e-01 8.176492340556905e-01 2.66223e-09 1.78151e-08 ----------------------------------------------------------------------------------------------------- 23 Zn 1 1.017837716328870e+00 1.017837716276794e+00 5.20761e-11 2.14526e-08 2 -3.413835631247410e-01 -3.413835636348814e-01 5.10140e-10 3.20490e-09 3 7.439268548039952e-01 7.439268537516719e-01 1.05232e-09 7.37339e-09 ----------------------------------------------------------------------------------------------------- 24 Zn 1 -2.675429671538809e-01 -2.675429692555485e-01 2.10167e-09 7.94590e-09 2 4.329895633248561e-01 4.329895586229224e-01 4.70193e-09 9.26993e-09 3 5.176870596838994e-01 5.176870595484281e-01 1.35471e-10 1.09935e-08 ----------------------------------------------------------------------------------------------------- 25 Zn 1 -1.739478736235245e+00 -1.739478734443608e+00 1.79164e-09 1.92188e-07 * 2 2.052318737098734e+00 2.052318736860961e+00 2.37772e-10 1.37269e-08 3 2.152564148830776e+00 2.152564148162743e+00 6.68033e-10 1.77815e-09 ----------------------------------------------------------------------------------------------------- 26 Zn 1 -8.925259221650620e-01 -8.925259234220528e-01 1.25699e-09 5.60553e-09 2 -7.072703294150019e-03 -7.072700116503786e-03 3.17765e-09 6.15887e-09 3 -9.918440130456508e-01 -9.918440135469450e-01 5.01294e-10 6.22106e-09 ----------------------------------------------------------------------------------------------------- 27 Zn 1 -6.047500631636553e-01 -6.047500637458574e-01 5.82202e-10 1.17384e-08 2 7.214293001027611e-01 7.214292973487698e-01 2.75399e-09 8.96692e-09 3 1.155499264546235e+00 1.155499264755826e+00 2.09591e-10 8.24447e-09 ----------------------------------------------------------------------------------------------------- 28 Zn 1 4.414172040464804e-01 4.414172043847671e-01 3.38287e-10 1.43384e-08 2 -4.688879487924350e-01 -4.688879518487853e-01 3.05635e-09 6.09188e-09 3 -2.468570574618091e-01 -2.468570604059188e-01 2.94411e-09 8.47243e-09 ----------------------------------------------------------------------------------------------------- 29 Zn 1 -6.352293070581873e-01 -6.352293055457779e-01 1.51241e-09 1.66184e-08 2 4.066586692730931e-01 4.066586539964131e-01 1.52767e-08 5.53151e-08 * 3 -1.240046878294635e+00 -1.240046879547896e+00 1.25326e-09 1.80338e-08 ----------------------------------------------------------------------------------------------------- 30 Zn 1 1.140132611095667e+00 1.140132610356721e+00 7.38946e-10 1.64162e-09 2 1.146196216356582e+00 1.146196215558446e+00 7.98136e-10 1.87010e-08 3 1.385475472763600e+00 1.385475473593979e+00 8.30378e-10 1.90976e-08 ----------------------------------------------------------------------------------------------------- 31 Zn 1 1.418441638633665e+00 1.418441637801672e+00 8.31993e-10 1.69181e-09 2 -1.183503336675735e+00 -1.183503338326765e+00 1.65103e-09 3.04207e-09 3 4.861151193433194e-01 4.861151197665705e-01 4.23251e-10 2.16895e-08 ----------------------------------------------------------------------------------------------------- 32 Zn 1 -7.635249941115888e-01 -7.635249938873763e-01 2.24213e-10 1.49041e-08 2 1.246455293029687e+00 1.246455295672473e+00 2.64279e-09 3.91565e-09 3 1.192741109914842e+00 1.192741108801579e+00 1.11326e-09 1.08848e-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 = ----------------------- = 4.49283e-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 = 3.5565501386796927 | (Configuration in file "config-HOZn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -5.014256680035560e-01 -5.015006616663036e-01 7.49937e-05 1.73345e-03 2 -3.037220463880428e-01 -3.036907653728350e-01 3.12810e-05 9.67625e-05 3 -2.424649988790445e-01 -2.424730669707681e-01 8.06809e-06 1.75216e-04 ----------------------------------------------------------------------------------------------------- 2 Zn 1 -1.174229722936308e+00 -1.174353979449203e+00 1.24257e-04 4.47659e-03 2 -2.962638818151565e+00 -2.962648382676068e+00 9.56452e-06 2.74313e-03 3 -3.799473910488761e+00 -3.799431787561036e+00 4.21229e-05 1.72907e-05 ----------------------------------------------------------------------------------------------------- 3 Zn 1 -8.154262418114658e-01 -8.154140986251802e-01 1.21432e-05 3.28572e-06 2 1.016729701287476e+00 1.017281527243647e+00 5.51826e-04 2.55474e-03 3 3.233130855858445e+00 3.233017781919911e+00 1.13074e-04 6.90056e-03 ----------------------------------------------------------------------------------------------------- 4 H 1 -1.077868727558047e+00 -1.077896045292390e+00 2.73177e-05 4.68504e-03 2 -7.051378198494089e-02 -7.054120140503975e-02 2.74194e-05 1.22989e-04 3 9.076814450831314e-01 9.075611113032572e-01 1.20334e-04 2.02531e-03 ----------------------------------------------------------------------------------------------------- 5 H 1 -2.766261109111841e-01 -2.766076720680117e-01 1.84388e-05 1.62096e-04 2 5.740716848588402e-01 5.741552569228476e-01 8.35721e-05 2.17674e-03 3 -3.501044697903657e-01 -3.502133773059541e-01 1.08908e-04 4.98444e-03 ----------------------------------------------------------------------------------------------------- 6 H 1 3.712569176403681e-01 3.712728679669876e-01 1.59503e-05 2.20951e-04 2 1.018167328662947e-02 1.017849443531201e-02 3.17885e-06 1.20969e-05 3 -3.731160672878168e-01 -3.732374595056742e-01 1.21392e-04 5.25758e-06 ----------------------------------------------------------------------------------------------------- 7 Zn 1 6.448001164914495e-01 6.441733698518366e-01 6.26747e-04 1.79699e-04 2 2.374382137877036e+00 2.374811391051975e+00 4.29253e-04 1.47047e-03 3 1.906956024102007e+00 1.907006698770262e+00 5.06747e-05 1.89276e-04 ----------------------------------------------------------------------------------------------------- 8 O 1 2.389144321702577e-01 2.389383854977797e-01 2.39533e-05 8.85396e-04 2 -3.204854602110074e+00 -3.205064746558886e+00 2.10144e-04 9.26958e-05 3 -2.750483887951192e+00 -2.751453263802037e+00 9.69376e-04 1.15053e-03 ----------------------------------------------------------------------------------------------------- 9 H 1 -1.114913839426392e+00 -1.114923184291257e+00 9.34486e-06 2.27890e-05 2 6.552348834598911e-01 6.552264164807009e-01 8.46698e-06 1.13926e-04 3 -6.561744527579655e-01 -6.561849498013389e-01 1.04970e-05 1.53975e-04 ----------------------------------------------------------------------------------------------------- 10 O 1 9.481325695966014e-01 9.489402854949031e-01 8.07716e-04 3.99010e-05 2 -1.301803028417730e+00 -1.301882662190525e+00 7.96338e-05 1.67871e-03 3 1.911351499750922e-01 1.912412897070449e-01 1.06140e-04 1.82042e-04 ----------------------------------------------------------------------------------------------------- 11 Zn 1 -2.411317225784387e+00 -2.411423268421452e+00 1.06043e-04 1.90699e-04 2 3.497422859041054e+00 3.496932297443257e+00 4.90562e-04 1.08613e-03 3 6.582124301901021e+00 6.582632616493628e+00 5.08315e-04 2.76129e-03 ----------------------------------------------------------------------------------------------------- 12 O 1 1.776731996395892e+00 1.776302502726323e+00 4.29494e-04 6.87673e-03 2 -3.909845970318555e-01 -3.908568886748007e-01 1.27708e-04 2.26248e-03 3 8.974750067100634e-01 8.974993374836772e-01 2.43308e-05 1.43221e-03 ----------------------------------------------------------------------------------------------------- 13 Zn 1 2.202646368699735e+00 2.202704500767542e+00 5.81321e-05 4.52988e-05 2 1.680218253741986e+00 1.680018934863210e+00 1.99319e-04 1.46160e-04 3 -1.706676956656365e+00 -1.706466544299249e+00 2.10412e-04 1.30758e-06 ----------------------------------------------------------------------------------------------------- 14 Zn 1 2.389289562723561e-01 2.389308110116779e-01 1.85474e-06 4.75608e-07 2 1.092804289524830e+00 1.092774499140429e+00 2.97904e-05 1.84106e-06 3 -1.467468438975186e+00 -1.467414391403496e+00 5.40476e-05 9.32416e-05 ----------------------------------------------------------------------------------------------------- 15 H 1 5.662780129098838e-01 5.663033641110417e-01 2.53512e-05 6.75201e-06 2 -1.065426210318197e+00 -1.065434727712023e+00 8.51739e-06 3.48280e-04 3 1.877659075587085e+00 1.877590235274891e+00 6.88403e-05 2.17406e-04 ----------------------------------------------------------------------------------------------------- 16 H 1 8.112179083754030e-01 8.111740473847434e-01 4.38610e-05 1.25789e-04 2 2.476385471860364e-01 2.476375569676012e-01 9.90218e-07 4.80003e-04 3 4.103850563734189e-01 4.104996580405068e-01 1.14602e-04 2.77140e-03 ----------------------------------------------------------------------------------------------------- 17 O 1 1.876712401399037e+00 1.876795155768807e+00 8.27544e-05 8.25218e-04 2 5.315222727746999e-01 5.313740509842646e-01 1.48222e-04 2.18084e-05 3 1.233604420986661e+00 1.233234890967757e+00 3.69530e-04 1.42986e-03 ----------------------------------------------------------------------------------------------------- 18 O 1 1.199458931478059e+00 1.199539230432210e+00 8.02990e-05 5.14916e-04 2 -1.607212233905855e+00 -1.606959876006596e+00 2.52358e-04 4.89673e-03 3 -9.445559454587220e-01 -9.447334318979231e-01 1.77486e-04 5.24452e-04 ----------------------------------------------------------------------------------------------------- 19 Zn 1 -2.276240705363558e+00 -2.276373080889971e+00 1.32376e-04 7.77041e-04 2 -1.115892766119344e-01 -1.115294519081172e-01 5.98247e-05 1.06470e-04 3 -1.508755457613745e+00 -1.509479794573515e+00 7.24337e-04 6.31865e-05 ----------------------------------------------------------------------------------------------------- 20 Zn 1 1.224815303010647e+00 1.224806203375955e+00 9.09963e-06 5.95389e-03 2 1.277259370032918e+00 1.277035110559585e+00 2.24259e-04 1.73145e-03 3 -2.930860722066578e+00 -2.931701572440451e+00 8.40850e-04 1.99110e-03 ----------------------------------------------------------------------------------------------------- 21 H 1 1.534381370933952e-01 1.534116194630766e-01 2.65176e-05 3.24997e-05 2 5.431050922897050e-02 5.403307690803012e-02 2.77432e-04 2.68831e-04 3 4.636051572645122e-01 4.636100553319725e-01 4.89807e-06 9.01862e-05 ----------------------------------------------------------------------------------------------------- 22 O 1 -1.847016757518071e+00 -1.847103235414489e+00 8.64779e-05 2.16574e-03 2 -2.001805802082060e+00 -2.001717712457370e+00 8.80896e-05 7.25979e-04 3 1.205550964192740e+00 1.206057356461637e+00 5.06392e-04 5.55808e-03 ----------------------------------------------------------------------------------------------------- 23 H 1 7.038816280642083e-01 7.039244937181002e-01 4.28657e-05 9.65949e-05 2 8.853721935845479e-02 8.846054912188513e-02 7.66702e-05 1.41642e-04 3 -6.593800312882804e-01 -6.593560990553842e-01 2.39322e-05 1.84688e-03 ----------------------------------------------------------------------------------------------------- 24 Zn 1 -4.026442638052450e-01 -4.026013371392274e-01 4.29267e-05 1.20592e-04 2 1.015295500235996e+00 1.015365253105629e+00 6.97529e-05 7.60755e-04 3 1.568855840344486e-01 1.553477838378975e-01 1.53780e-03 3.14166e-04 ----------------------------------------------------------------------------------------------------- 25 O 1 7.652468161508419e-01 7.653505066654781e-01 1.03691e-04 4.80298e-05 2 -1.403836225790406e+00 -1.403855755913293e+00 1.95301e-05 2.32917e-03 3 -5.263381999664921e-01 -5.265621136744049e-01 2.23914e-04 7.01149e-04 ----------------------------------------------------------------------------------------------------- 26 Zn 1 -2.306589766056064e+00 -2.306648338889892e+00 5.85728e-05 4.37613e-03 2 -1.550451920889270e+00 -1.550839283185193e+00 3.87362e-04 4.86804e-03 3 2.916954449842829e+00 2.918119149507879e+00 1.16470e-03 2.80323e-04 ----------------------------------------------------------------------------------------------------- 27 O 1 8.971850395185729e-01 8.977538421248512e-01 5.68803e-04 5.33308e-05 2 -1.540494760615035e+00 -1.540638983916651e+00 1.44223e-04 2.59324e-03 3 -1.394932109394799e-01 -1.395237119543707e-01 3.05010e-05 8.32299e-03 * ----------------------------------------------------------------------------------------------------- 28 O 1 5.713959057212376e-01 5.715094599955240e-01 1.13554e-04 4.41964e-04 2 7.673686896431796e-01 7.675358984243963e-01 1.67209e-04 1.22560e-06 3 -2.058471125423135e-01 -2.058151329137036e-01 3.19796e-05 2.75649e-04 ----------------------------------------------------------------------------------------------------- 29 H 1 9.452983472784293e-01 9.454519169340596e-01 1.53570e-04 3.15790e-03 2 2.210225277206059e+00 2.210106484877746e+00 1.18792e-04 1.03929e-04 3 -1.352056275306381e+00 -1.352046029967149e+00 1.02453e-05 4.13923e-05 ----------------------------------------------------------------------------------------------------- 30 O 1 -1.391309779900365e+00 -1.391533735849021e+00 2.23956e-04 8.98827e-04 2 -1.009062013145774e+00 -1.009183979453592e+00 1.21966e-04 2.13229e-04 3 7.494041616331014e-01 7.493327486416793e-01 7.14130e-05 1.27589e-04 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.883385207152065e-01 -1.883695285512864e-01 3.10078e-05 6.24986e-05 2 1.159744585545208e+00 1.159590123827961e+00 1.54462e-04 3.84111e-03 3 -1.028885485174786e+00 -1.028810385763701e+00 7.50994e-05 4.62015e-03 ----------------------------------------------------------------------------------------------------- 32 O 1 -3.523924584765250e-01 -3.523979224162878e-01 5.46394e-06 1.40226e-03 2 2.714478631534746e-01 2.714394222228911e-01 8.44093e-06 1.76918e-04 3 -2.090416030401079e+00 -2.090480726366320e+00 6.46960e-05 2.72232e-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 = ----------------------- = 9.89908e-03 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.89908e-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 9.89908e-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.