!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_000 Supported species : Ag O Ta 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 = Ag | a0 = 4.079999923706055 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 5.968819136549024e-01 5.968819136536371e-01 1.26532e-12 6.02608e-11 2 -1.599358276279443e-01 -1.599358276678872e-01 3.99429e-11 5.98370e-11 3 2.130844989365910e-01 2.130844989449611e-01 8.37008e-12 6.11613e-11 ----------------------------------------------------------------------------------------------------- 2 Ag 1 3.023010252273005e-01 3.023010252173875e-01 9.91296e-12 2.49713e-10 2 9.595309327275441e-01 9.595309327819423e-01 5.43983e-11 6.18481e-11 3 -6.250990516197381e-02 -6.250990516120256e-02 7.71258e-13 1.08109e-09 * ----------------------------------------------------------------------------------------------------- 3 Ag 1 7.939748002538429e-01 7.939748002371518e-01 1.66911e-11 7.44368e-11 2 -4.896768816665460e-01 -4.896768816717751e-01 5.22904e-12 7.78399e-11 3 -1.153633860155495e-01 -1.153633860297156e-01 1.41660e-11 1.31039e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 -4.109470405458531e-01 -4.109470405538926e-01 8.03957e-12 7.32386e-10 2 8.819414133404491e-01 8.819414133373982e-01 3.05089e-12 8.77554e-11 3 4.050723154553802e-01 4.050723154395187e-01 1.58615e-11 1.37155e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 2.261284150663806e-01 2.261284150601602e-01 6.22036e-12 1.69211e-10 2 3.469348708606803e-01 3.469348708654391e-01 4.75875e-12 3.78085e-10 3 2.791563119908441e-01 2.791563119947749e-01 3.93080e-12 5.88743e-11 ----------------------------------------------------------------------------------------------------- 6 Ag 1 -7.401980637847511e-01 -7.401980637757670e-01 8.98404e-12 1.38106e-10 2 4.916860634763814e-01 4.916860634691939e-01 7.18753e-12 1.55203e-10 3 9.952082259465456e-01 9.952082259439613e-01 2.58427e-12 9.31447e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 3.665154514125503e-01 3.665154514089758e-01 3.57442e-12 3.65725e-09 * 2 -1.784154276003241e+00 -1.784154275997550e+00 5.69167e-12 1.01795e-08 * 3 -1.100928558310677e+00 -1.100928558283972e+00 2.67053e-11 5.77070e-11 ----------------------------------------------------------------------------------------------------- 8 Ag 1 2.380545836519008e-01 2.380545836347537e-01 1.71471e-11 1.46219e-09 * 2 -6.209605587838797e-01 -6.209605587694306e-01 1.44491e-11 2.35318e-11 3 -2.137249793759606e+00 -2.137249793780916e+00 2.13096e-11 7.56102e-11 ----------------------------------------------------------------------------------------------------- 9 Ag 1 8.642664560327150e-01 8.642664560090231e-01 2.36919e-11 8.06062e-11 2 -4.532489914736064e-01 -4.532489914782736e-01 4.66716e-12 5.94034e-11 3 -7.989434044976609e-03 -7.989434046241571e-03 1.26496e-12 1.33721e-09 * ----------------------------------------------------------------------------------------------------- 10 Ag 1 -1.827149028725255e-01 -1.827149028798889e-01 7.36344e-12 1.00221e-10 2 -1.319823532743561e+00 -1.319823532718077e+00 2.54847e-11 2.09832e-11 3 -1.755038624849376e+00 -1.755038624850664e+00 1.28852e-12 3.98215e-11 ----------------------------------------------------------------------------------------------------- 11 Ag 1 -1.417258209930676e-01 -1.417258209908426e-01 2.22503e-12 1.26354e-10 2 -1.049495968768722e+00 -1.049495968770342e+00 1.62048e-12 1.75052e-10 3 5.011472383207878e-01 5.011472383475002e-01 2.67124e-11 1.32906e-10 ----------------------------------------------------------------------------------------------------- 12 Ag 1 -1.606281005940073e-01 -1.606281005917182e-01 2.28909e-12 5.19719e-11 2 1.423030357248595e-01 1.423030356868818e-01 3.79777e-11 4.18682e-11 3 6.031306806649156e-01 6.031306806899480e-01 2.50324e-11 3.73719e-11 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -3.092383064047656e+00 -3.092383064074211e+00 2.65548e-11 5.18046e-10 2 -7.730574628980251e-01 -7.730574629239954e-01 2.59702e-11 1.24532e-04 * 3 -2.708932279650261e+00 -2.708932279696270e+00 4.60099e-11 1.74871e-10 ----------------------------------------------------------------------------------------------------- 14 Ag 1 1.809828459501971e-01 1.809828459480870e-01 2.11009e-12 9.67359e-11 2 1.037798277439065e-01 1.037798277423343e-01 1.57223e-12 2.25403e-09 * 3 -1.297621275589575e-01 -1.297621275583087e-01 6.48814e-13 8.33362e-11 ----------------------------------------------------------------------------------------------------- 15 Ag 1 1.563573520261747e+00 1.563573520321920e+00 6.01728e-11 5.17479e-11 2 -5.336426950542852e-01 -5.336426950340269e-01 2.02582e-11 9.93917e-11 3 5.098115292139780e-01 5.098115291926844e-01 2.12936e-11 6.68479e-11 ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.998350391450285e+00 1.998350391438033e+00 1.22515e-11 1.70930e-10 2 2.131523006606888e+00 2.131523006597424e+00 9.46399e-12 1.56976e-09 * 3 1.423064943505756e+00 1.423064943510762e+00 5.00666e-12 9.17428e-06 * ----------------------------------------------------------------------------------------------------- 17 Ag 1 -6.600952791123141e-01 -6.600952791334942e-01 2.11801e-11 6.37859e-11 2 -7.356769493007313e-02 -7.356769493315711e-02 3.08398e-12 2.57831e-11 3 -3.413524976461566e-01 -3.413524976078373e-01 3.83193e-11 1.21137e-10 ----------------------------------------------------------------------------------------------------- 18 Ag 1 1.402974051128833e+00 1.402974051172421e+00 4.35880e-11 1.12358e-10 2 2.647652536951384e+00 2.647652536949527e+00 1.85629e-12 3.25942e-09 * 3 3.668778542377144e-02 3.668778541582032e-02 7.95112e-12 6.56724e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 8.394159746912674e-02 8.394159746877666e-02 3.50081e-13 5.61131e-11 2 -9.952728082141078e-01 -9.952728082189956e-01 4.88776e-12 5.85004e-11 3 6.794772366540140e-01 6.794772366817016e-01 2.76875e-11 1.42490e-10 ----------------------------------------------------------------------------------------------------- 20 Ag 1 -7.908279742946994e-02 -7.908279742564520e-02 3.82475e-12 8.31871e-11 2 6.613701155909513e-01 6.613701155982726e-01 7.32137e-12 3.32505e-11 3 -3.413278395023933e-01 -3.413278394974176e-01 4.97569e-12 9.77564e-11 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -9.631333274702161e-01 -9.631333274626769e-01 7.53919e-12 2.29127e-11 2 -6.588977023562521e-01 -6.588977023542453e-01 2.00684e-12 2.47800e-10 3 1.528423666896778e-01 1.528423666711860e-01 1.84918e-11 1.14262e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 9.689243828177878e-01 9.689243828338384e-01 1.60506e-11 5.27950e-11 2 1.150224074476836e+00 1.150224074468051e+00 8.78453e-12 3.69708e-10 3 1.769713337190899e+00 1.769713337191650e+00 7.51399e-13 1.25105e-10 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -5.600939387645560e-01 -5.600939387961265e-01 3.15704e-11 6.41489e-11 2 3.903354505846766e-01 3.903354505839504e-01 7.26141e-13 5.48158e-11 3 -5.135452079769178e-01 -5.135452079765362e-01 3.81584e-13 8.23011e-11 ----------------------------------------------------------------------------------------------------- 24 Ag 1 1.737608921141689e-01 1.737608921156984e-01 1.52950e-12 5.93826e-11 2 1.014826789988085e+00 1.014826789997342e+00 9.25615e-12 7.62779e-11 3 -1.195616312212413e+00 -1.195616312184430e+00 2.79823e-11 2.38926e-10 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -1.389350260795238e+00 -1.389350260796716e+00 1.47771e-12 2.49700e-10 2 8.565014565614770e-01 8.565014565613209e-01 1.56097e-13 3.84742e-10 3 7.231913251990204e-01 7.231913251383334e-01 6.06870e-11 3.02984e-10 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -1.282757280057818e+00 -1.282757280007132e+00 5.06868e-11 7.51448e-11 2 5.029473848836181e-01 5.029473848521618e-01 3.14563e-11 8.33518e-11 3 1.045413880723435e+00 1.045413880701857e+00 2.15783e-11 3.42504e-10 ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.408680640201766e+00 1.408680640201254e+00 5.12479e-13 5.32365e-11 2 -2.723155679710501e+00 -2.723155679717217e+00 6.71596e-12 7.61128e-10 3 1.202106825861635e+00 1.202106825860157e+00 1.47704e-12 8.34244e-11 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -9.535428590631971e-01 -9.535428590652592e-01 2.06202e-12 3.44494e-11 2 1.622630555525484e-02 1.622630555642770e-02 1.17286e-12 1.48378e-10 3 -1.518263517158699e+00 -1.518263517161579e+00 2.88058e-12 4.55680e-11 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -1.337268841472547e+00 -1.337268841472110e+00 4.36318e-13 4.10130e-10 2 -8.422095830610690e-01 -8.422095830868254e-01 2.57564e-11 1.32551e-11 3 1.494865168672061e+00 1.494865168714471e+00 4.24101e-11 5.94615e-09 * ----------------------------------------------------------------------------------------------------- 30 Ag 1 2.382107492746444e-01 2.382107492995873e-01 2.49428e-11 2.00026e-10 2 -6.609176514170143e-02 -6.609176514001573e-02 1.68569e-12 4.59624e-11 3 1.639013610787910e-01 1.639013611140675e-01 3.52765e-11 1.25448e-10 ----------------------------------------------------------------------------------------------------- 31 Ag 1 3.960409450490635e-02 3.960409450875552e-02 3.84916e-12 3.35426e-10 2 1.672136601279750e-01 1.672136601745426e-01 4.65676e-11 1.62712e-10 3 -1.356811513641215e-01 -1.356811513866679e-01 2.25464e-11 2.93274e-10 ----------------------------------------------------------------------------------------------------- 32 Ag 1 5.067957665301611e-01 5.067957665192035e-01 1.09576e-11 1.88651e-10 2 7.819450323254916e-02 7.819450321963599e-02 1.29132e-11 5.95669e-10 3 -1.343143963160235e-01 -1.343143963140055e-01 2.01797e-12 8.18960e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 2.78492e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = O | a0 = 3.1812686920166016 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 4.100383618193754e-01 4.100383617936047e-01 2.57707e-11 3.32198e-11 2 1.078935390202369e+00 1.078935390200848e+00 1.52101e-12 5.06188e-11 3 1.645018520874248e+00 1.645018520862875e+00 1.13727e-11 1.33837e-10 ----------------------------------------------------------------------------------------------------- 2 O 1 1.165496272148198e+00 1.165496272149858e+00 1.66023e-12 4.95217e-11 2 -2.396358361214899e+00 -2.396358361232165e+00 1.72657e-11 8.57668e-10 3 8.832450203123022e-01 8.832450203059449e-01 6.35736e-12 4.96329e-09 * ----------------------------------------------------------------------------------------------------- 3 O 1 -1.339754109852063e+00 -1.339754109709083e+00 1.42980e-10 2.56550e-10 2 2.695637699808314e+00 2.695637699618260e+00 1.90053e-10 3.40946e-08 * 3 -1.518415402577191e+00 -1.518415402641166e+00 6.39750e-11 9.74925e-10 ----------------------------------------------------------------------------------------------------- 4 O 1 1.571386018826570e+00 1.571386018716703e+00 1.09867e-10 4.39623e-10 2 -2.315384636996732e+00 -2.315384636904692e+00 9.20406e-11 2.46244e-10 3 -1.330979536510074e+00 -1.330979536495956e+00 1.41183e-11 3.48297e-10 ----------------------------------------------------------------------------------------------------- 5 O 1 -1.122964523284326e+00 -1.122964523317505e+00 3.31792e-11 3.09237e-10 2 1.458572646175916e+00 1.458572646180533e+00 4.61697e-12 1.62380e-10 3 2.979041872052350e-01 2.979041871893454e-01 1.58896e-11 2.97242e-11 ----------------------------------------------------------------------------------------------------- 6 O 1 -5.500483734899918e-01 -5.500483734881645e-01 1.82732e-12 5.82089e-11 2 9.828972800459568e-01 9.828972800514605e-01 5.50371e-12 3.09369e-11 3 7.571669117880191e-01 7.571669117802640e-01 7.75513e-12 2.62021e-09 * ----------------------------------------------------------------------------------------------------- 7 O 1 -1.527779675914314e+00 -1.527779675904672e+00 9.64184e-12 2.12915e-10 2 3.384369282802252e-01 3.384369282769261e-01 3.29908e-12 7.00344e-11 3 1.373232251700585e+00 1.373232251702263e+00 1.67777e-12 2.23751e-09 * ----------------------------------------------------------------------------------------------------- 8 O 1 -1.006734748152076e+00 -1.006734748163718e+00 1.16427e-11 1.77221e-10 2 8.546032431516448e-01 8.546032431474895e-01 4.15534e-12 1.08159e-10 3 -3.391623150013310e-01 -3.391623150564633e-01 5.51323e-11 2.22568e-11 ----------------------------------------------------------------------------------------------------- 9 O 1 4.026185982948030e-01 4.026185982771337e-01 1.76693e-11 1.84737e-11 2 -4.092170929053782e-01 -4.092170928523380e-01 5.30401e-11 4.69934e-10 3 5.799247805494490e-01 5.799247805798154e-01 3.03665e-11 1.20837e-10 ----------------------------------------------------------------------------------------------------- 10 O 1 5.139519326820466e-01 5.139519326608086e-01 2.12380e-11 3.61607e-09 * 2 -5.418961240439956e-01 -5.418961240473575e-01 3.36198e-12 1.35849e-11 3 7.225418357491964e-01 7.225418357758215e-01 2.66251e-11 1.44773e-09 * ----------------------------------------------------------------------------------------------------- 11 O 1 -1.025070143786403e+00 -1.025070143818439e+00 3.20359e-11 3.04129e-10 2 -6.981003651410147e-01 -6.981003651293898e-01 1.16249e-11 7.00380e-11 3 1.906865630648783e+00 1.906865630641398e+00 7.38565e-12 1.13553e-10 ----------------------------------------------------------------------------------------------------- 12 O 1 6.872029058593488e-01 6.872029058560865e-01 3.26239e-12 6.68019e-11 2 -6.839220190924373e-01 -6.839220190936592e-01 1.22191e-12 1.35141e-10 3 8.206873378502151e-01 8.206873378310440e-01 1.91711e-11 2.74469e-09 * ----------------------------------------------------------------------------------------------------- 13 O 1 1.245443788266836e+00 1.245443788292505e+00 2.56690e-11 1.62188e-10 2 4.500394828940029e-01 4.500394828966167e-01 2.61385e-12 3.21739e-10 3 6.747256309748303e-01 6.747256309599650e-01 1.48653e-11 8.77920e-11 ----------------------------------------------------------------------------------------------------- 14 O 1 -3.511985284661193e-01 -3.511985285037128e-01 3.75935e-11 9.33593e-11 2 -1.877102114098978e+00 -1.877102114091972e+00 7.00640e-12 1.25088e-10 3 1.153774441677732e+00 1.153774441677049e+00 6.83453e-13 4.38407e-11 ----------------------------------------------------------------------------------------------------- 15 O 1 -9.255795641260864e-01 -9.255795641218152e-01 4.27125e-12 9.10871e-12 2 4.143270804883200e-01 4.143270804790446e-01 9.27536e-12 1.03178e-10 3 -2.060297014977700e+00 -2.060297014986387e+00 8.68638e-12 8.68909e-11 ----------------------------------------------------------------------------------------------------- 16 O 1 4.550931395125218e-02 4.550931397267238e-02 2.14202e-11 4.67668e-11 2 -1.346389357090262e+00 -1.346389357088618e+00 1.64424e-12 3.22757e-11 3 7.311424705302533e-01 7.311424705261036e-01 4.14968e-12 1.60612e-11 ----------------------------------------------------------------------------------------------------- 17 O 1 2.884831395482469e+00 2.884831395503305e+00 2.08362e-11 7.69435e-10 2 8.023544464622279e-01 8.023544464640952e-01 1.86728e-12 6.74397e-11 3 2.629643035614683e+00 2.629643035611519e+00 3.16414e-12 5.22476e-10 ----------------------------------------------------------------------------------------------------- 18 O 1 -1.786515640794411e-01 -1.786515640794178e-01 2.32869e-14 3.34409e-11 2 -1.106106648603876e+00 -1.106106648587911e+00 1.59652e-11 5.19214e-10 3 -7.515131675801819e-01 -7.515131675793739e-01 8.08020e-13 1.78149e-10 ----------------------------------------------------------------------------------------------------- 19 O 1 -3.049049060273802e+00 -3.049049060273014e+00 7.87370e-13 1.13963e-10 2 1.690387995140462e-01 1.690387995165310e-01 2.48476e-12 1.63997e-09 * 3 -2.634499680939967e+00 -2.634499680952004e+00 1.20361e-11 9.46936e-11 ----------------------------------------------------------------------------------------------------- 20 O 1 1.427901659649147e+00 1.427901659644242e+00 4.90497e-12 8.94542e-11 2 5.443928073188021e-01 5.443928073682535e-01 4.94513e-11 1.42455e-11 3 -3.818049787482866e-01 -3.818049787511428e-01 2.85616e-12 5.74147e-11 ----------------------------------------------------------------------------------------------------- 21 O 1 1.920123446334872e+00 1.920123446332211e+00 2.66076e-12 7.23419e-11 2 2.377982212704756e-01 2.377982212606791e-01 9.79658e-12 5.47823e-11 3 -6.929390022319847e-01 -6.929390022717683e-01 3.97836e-11 8.14260e-11 ----------------------------------------------------------------------------------------------------- 22 O 1 -5.810632641632569e-01 -5.810632641727721e-01 9.51517e-12 7.77798e-11 2 3.940906773702618e-01 3.940906773711388e-01 8.77021e-13 8.19589e-11 3 6.098413681147102e-01 6.098413680974187e-01 1.72915e-11 1.62869e-10 ----------------------------------------------------------------------------------------------------- 23 O 1 -8.265214595960781e-01 -8.265214596014563e-01 5.37814e-12 1.37098e-11 2 4.531618080319166e-01 4.531618080303970e-01 1.51956e-12 2.25411e-11 3 -5.978433519707250e-01 -5.978433519652818e-01 5.44320e-12 8.14458e-10 ----------------------------------------------------------------------------------------------------- 24 O 1 1.487421413288570e+00 1.487421413304344e+00 1.57738e-11 3.01110e-10 2 1.159786589844350e+00 1.159786589967122e+00 1.22772e-10 1.93810e-10 3 -3.973471745411850e-01 -3.973471745448533e-01 3.66834e-12 2.94297e-10 ----------------------------------------------------------------------------------------------------- 25 O 1 2.090064197202996e+00 2.090064197203223e+00 2.27374e-13 8.72857e-11 2 2.006266795215683e+00 2.006266795216368e+00 6.85230e-13 6.20347e-10 3 -1.667670830368668e+00 -1.667670830365059e+00 3.60867e-12 3.99578e-11 ----------------------------------------------------------------------------------------------------- 26 O 1 -9.696461986801898e-01 -9.696461986675071e-01 1.26826e-11 1.41375e-09 * 2 -6.281446847541539e-01 -6.281446847543727e-01 2.18825e-13 3.87553e-11 3 7.294777874743092e-01 7.294777874758540e-01 1.54476e-12 4.04674e-09 * ----------------------------------------------------------------------------------------------------- 27 O 1 -6.194048007034179e-01 -6.194048006995370e-01 3.88090e-12 1.06408e-10 2 5.511271566329567e-02 5.511271566485649e-02 1.56081e-12 2.56762e-11 3 5.100163311119827e-01 5.100163310854554e-01 2.65273e-11 4.49604e-10 ----------------------------------------------------------------------------------------------------- 28 O 1 6.581026515176864e-01 6.581026515233053e-01 5.61884e-12 2.31660e-11 2 -2.882177844000920e-01 -2.882177843982734e-01 1.81860e-12 8.14665e-12 3 -6.898820960387531e-01 -6.898820960377804e-01 9.72666e-13 9.65892e-10 ----------------------------------------------------------------------------------------------------- 29 O 1 4.886493381122363e-02 4.886493375215922e-02 5.90644e-11 2.42687e-10 2 1.435744158445408e+00 1.435744158475909e+00 3.05016e-11 1.91091e-10 3 -1.448328947003954e+00 -1.448328946936600e+00 6.73541e-11 5.37162e-10 ----------------------------------------------------------------------------------------------------- 30 O 1 -8.254857606689975e-01 -8.254857606538148e-01 1.51826e-11 1.17473e-10 2 -6.634271927454966e-01 -6.634271927536900e-01 8.19345e-12 2.65876e-11 3 4.644643720412375e-01 4.644643720391944e-01 2.04309e-12 4.72574e-11 ----------------------------------------------------------------------------------------------------- 31 O 1 -9.889226451228875e-01 -9.889226451322987e-01 9.41114e-12 1.17714e-10 2 -1.433312845736533e+00 -1.433312845734625e+00 1.90825e-12 2.11088e-10 3 -8.798814719844982e-01 -8.798814719638990e-01 2.05992e-11 1.36042e-10 ----------------------------------------------------------------------------------------------------- 32 O 1 -6.710824687759427e-01 -6.710824687824564e-01 6.51368e-12 5.28061e-11 2 -1.143617543359366e+00 -1.143617543328026e+00 3.13407e-11 2.11476e-10 3 -1.099106943743273e+00 -1.099106943744104e+00 8.31557e-13 2.95024e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 29, direction = 1: |F_model - F_numer| error = ----------------------- = 1.20873e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ta | a0 = 4.317546844482422 | (Configuration in file "config-Ta.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 2.801656958584935e-01 2.801656958757541e-01 1.72606e-11 6.21151e-10 2 -8.276593251440412e-01 -8.276593251067190e-01 3.73221e-11 1.67709e-10 3 3.448885889682740e+00 3.448885889683717e+00 9.76552e-13 1.92236e-10 ----------------------------------------------------------------------------------------------------- 2 Ta 1 2.154091212748021e+00 2.154091212720881e+00 2.71401e-11 9.07073e-10 2 -9.318272024106694e-02 -9.318272022351856e-02 1.75484e-11 1.99057e-10 3 2.350054863057838e+00 2.350054863067351e+00 9.51328e-12 9.54490e-11 ----------------------------------------------------------------------------------------------------- 3 Ta 1 -6.720818394285716e-02 -6.720818397667370e-02 3.38165e-11 1.84218e-10 2 -4.857495125907336e+00 -4.857495125916988e+00 9.65183e-12 6.04551e-10 3 -3.343290734130897e+00 -3.343290734116017e+00 1.48797e-11 1.40556e-08 * ----------------------------------------------------------------------------------------------------- 4 Ta 1 -1.379257010308641e+00 -1.379257010277719e+00 3.09222e-11 1.32560e-10 2 4.398700808369416e+00 4.398700808341109e+00 2.83062e-11 2.42125e-10 3 -1.969648718066531e+00 -1.969648718002353e+00 6.41780e-11 1.34364e-10 ----------------------------------------------------------------------------------------------------- 5 Ta 1 2.136694835153807e-01 2.136694835141467e-01 1.23407e-12 1.77264e-09 2 -5.630349303084179e-01 -5.630349302959038e-01 1.25141e-11 8.36550e-10 3 1.177462161304524e+00 1.177462161303614e+00 9.09939e-13 1.61421e-10 ----------------------------------------------------------------------------------------------------- 6 Ta 1 -2.226935890189504e+00 -2.226935890183695e+00 5.80913e-12 1.94720e-10 2 6.929071010969173e+00 6.929071010934409e+00 3.47633e-11 3.12490e-10 3 4.232442335130132e+00 4.232442335107518e+00 2.26139e-11 2.11899e-10 ----------------------------------------------------------------------------------------------------- 7 Ta 1 -9.644417970413990e+00 -9.644417970385730e+00 2.82601e-11 8.61346e-09 * 2 3.834281806860107e+00 3.834281806879793e+00 1.96869e-11 2.12813e-10 3 2.736002172489052e+00 2.736002172475080e+00 1.39719e-11 1.21871e-09 ----------------------------------------------------------------------------------------------------- 8 Ta 1 5.460220875419126e+00 5.460220875425357e+00 6.23057e-12 2.12205e-10 2 3.494635036821456e+00 3.494635036855743e+00 3.42868e-11 1.55302e-10 3 -1.706076708760495e+00 -1.706076708760313e+00 1.82521e-13 3.25185e-10 ----------------------------------------------------------------------------------------------------- 9 Ta 1 1.564879102124647e+00 1.564879102118275e+00 6.37224e-12 1.99621e-10 2 -1.034510910980440e+00 -1.034510911072046e+00 9.16052e-11 5.24809e-09 * 3 -2.399999208033151e+00 -2.399999208037155e+00 4.00346e-12 6.92956e-09 * ----------------------------------------------------------------------------------------------------- 10 Ta 1 -2.905531528452113e+00 -2.905531528452187e+00 7.37188e-14 2.10823e-09 2 -1.904495873892353e+00 -1.904495873893622e+00 1.26832e-12 1.55784e-09 3 2.594462141539952e+00 2.594462141573886e+00 3.39342e-11 7.21557e-09 * ----------------------------------------------------------------------------------------------------- 11 Ta 1 3.501419533770587e+00 3.501419533746297e+00 2.42903e-11 2.71411e-09 2 -6.210002048016270e+00 -6.210002048001429e+00 1.48415e-11 1.03252e-09 3 4.482560216525465e+00 4.482560216488367e+00 3.70983e-11 6.51548e-09 * ----------------------------------------------------------------------------------------------------- 12 Ta 1 -8.202213818238789e-01 -8.202213817696395e-01 5.42394e-11 5.21361e-11 2 4.634324135752650e+00 4.634324135740282e+00 1.23688e-11 5.22817e-11 3 7.347986965575465e+00 7.347986965564882e+00 1.05835e-11 6.09258e-10 ----------------------------------------------------------------------------------------------------- 13 Ta 1 -2.410708588985021e+00 -2.410708589013443e+00 2.84222e-11 1.13833e-09 2 -1.941652134349591e+00 -1.941652134327123e+00 2.24685e-11 2.78370e-10 3 -4.050370712072512e+00 -4.050370712034555e+00 3.79572e-11 2.17902e-10 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -1.049947060626930e+00 -1.049947060602230e+00 2.47002e-11 8.59730e-10 2 -1.374178922319414e+00 -1.374178922320549e+00 1.13465e-12 2.07830e-10 3 1.013615929605167e+00 1.013615929595963e+00 9.20419e-12 2.16965e-10 ----------------------------------------------------------------------------------------------------- 15 Ta 1 4.075479564014373e+00 4.075479563982349e+00 3.20233e-11 1.11230e-09 2 -2.464601844578865e+00 -2.464601844556057e+00 2.28080e-11 4.33928e-10 3 1.173728171320342e+00 1.173728171296451e+00 2.38902e-11 1.41471e-10 ----------------------------------------------------------------------------------------------------- 16 Ta 1 1.668448515111430e+00 1.668448515084308e+00 2.71221e-11 5.39200e-10 2 1.980900976280729e+00 1.980900976325424e+00 4.46949e-11 1.50941e-10 3 1.821961723097952e+00 1.821961723257178e+00 1.59226e-10 1.58349e-09 ----------------------------------------------------------------------------------------------------- 17 Ta 1 1.641631016711280e+00 1.641631016706410e+00 4.86988e-12 5.47812e-10 2 1.517754511153457e+00 1.517754511158425e+00 4.96736e-12 1.01332e-10 3 -3.648768322568873e-01 -3.648768322559164e-01 9.70890e-13 7.64895e-11 ----------------------------------------------------------------------------------------------------- 18 Ta 1 6.141970794727883e+00 6.141970794753217e+00 2.53335e-11 2.23229e-10 2 -3.099598058025121e+00 -3.099598058088594e+00 6.34728e-11 2.35960e-10 3 -6.965129356272225e-01 -6.965129356100488e-01 1.71737e-11 3.68007e-10 ----------------------------------------------------------------------------------------------------- 19 Ta 1 -2.757356684413759e+00 -2.757356684452860e+00 3.91016e-11 2.94851e-10 2 2.477545694798905e+00 2.477545694793250e+00 5.65503e-12 2.18017e-09 3 -1.433726379096252e+00 -1.433726379105056e+00 8.80340e-12 2.98053e-10 ----------------------------------------------------------------------------------------------------- 20 Ta 1 4.744130992671129e-01 4.744130992254401e-01 4.16729e-11 1.20433e-10 2 -9.347243497733235e-01 -9.347243497536217e-01 1.97018e-11 3.44665e-11 3 1.250968986700849e+00 1.250968986694121e+00 6.72817e-12 5.31282e-11 ----------------------------------------------------------------------------------------------------- 21 Ta 1 -1.573081398991480e+00 -1.573081399069529e+00 7.80489e-11 3.61901e-10 2 -4.883754776661520e+00 -4.883754776683779e+00 2.22595e-11 1.20870e-10 3 -1.670600756235944e+00 -1.670600756262729e+00 2.67850e-11 5.25135e-10 ----------------------------------------------------------------------------------------------------- 22 Ta 1 4.157317168981971e+00 4.157317168962119e+00 1.98517e-11 9.31024e-11 2 3.484118849192644e-01 3.484118849473316e-01 2.80672e-11 3.14916e-10 3 1.302189204038756e+00 1.302189204039241e+00 4.85390e-13 2.90020e-10 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -5.019537794122508e-01 -5.019537794107707e-01 1.48015e-12 3.90209e-11 2 -9.787325231660262e-01 -9.787325232055598e-01 3.95336e-11 4.53454e-10 3 -2.281384235291072e+00 -2.281384235284035e+00 7.03659e-12 3.58353e-11 ----------------------------------------------------------------------------------------------------- 24 Ta 1 -7.238307760264981e-01 -7.238307760127850e-01 1.37131e-11 1.25205e-10 2 3.220618710306726e+00 3.220618710296690e+00 1.00364e-11 2.08141e-10 3 -3.955409563143043e-01 -3.955409563582154e-01 4.39111e-11 2.51417e-10 ----------------------------------------------------------------------------------------------------- 25 Ta 1 -6.860892885500743e+00 -6.860892885213781e+00 2.86962e-10 1.75831e-10 2 8.739220102398808e-01 8.739220103229309e-01 8.30501e-11 3.96939e-10 3 -6.628100918568864e-01 -6.628100917579298e-01 9.89566e-11 9.08085e-11 ----------------------------------------------------------------------------------------------------- 26 Ta 1 7.049942795866228e-01 7.049942795964856e-01 9.86289e-12 4.38993e-09 * 2 -5.926070059699911e-01 -5.926070060987655e-01 1.28774e-10 9.69446e-10 3 -9.054580768058123e+00 -9.054580767968837e+00 8.92868e-11 4.08548e-10 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -1.838121749139163e+00 -1.838121749207120e+00 6.79563e-11 6.77942e-09 * 2 -2.385153607067621e+00 -2.385153607119589e+00 5.19682e-11 5.34250e-10 3 -3.301345204936642e+00 -3.301345204990282e+00 5.36398e-11 6.38992e-10 ----------------------------------------------------------------------------------------------------- 28 Ta 1 1.622076657026288e+00 1.622076657066269e+00 3.99816e-11 2.70757e-11 2 -5.274467954122359e-01 -5.274467954376851e-01 2.54492e-11 3.66977e-09 * 3 -1.363086061575537e+00 -1.363086061571241e+00 4.29590e-12 1.07110e-10 ----------------------------------------------------------------------------------------------------- 29 Ta 1 4.468240735890874e+00 4.468240735946853e+00 5.59792e-11 2.50940e-10 2 3.296258802002391e+00 3.296258802010651e+00 8.26006e-12 5.02066e-10 3 2.528822896633951e+00 2.528822896634655e+00 7.04325e-13 8.21943e-10 ----------------------------------------------------------------------------------------------------- 30 Ta 1 -2.956762083930176e+00 -2.956762083926919e+00 3.25695e-12 4.11445e-10 2 -9.212724778903039e-01 -9.212724779650014e-01 7.46976e-11 3.33895e-09 * 3 -3.930026055233640e+00 -3.930026055243762e+00 1.01221e-11 2.93211e-10 ----------------------------------------------------------------------------------------------------- 31 Ta 1 -9.618412779301270e-01 -9.618412779472222e-01 1.70952e-11 2.99445e-09 2 -4.549013436817587e-01 -4.549013436906597e-01 8.90099e-12 5.97038e-09 * 3 1.315447660602947e+00 1.315447660611193e+00 8.24518e-12 2.51270e-10 ----------------------------------------------------------------------------------------------------- 32 Ta 1 5.490505153330490e-01 5.490505153160327e-01 1.70164e-11 3.91965e-10 2 -9.574206150884568e-01 -9.574206150300167e-01 5.84400e-11 7.01578e-09 * 3 -1.527149597590334e-01 -1.527149595919447e-01 1.67089e-10 4.79182e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 32, direction = 3: |F_model - F_numer| error = ----------------------- = 1.09412e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Ag O Ta | a0 = 3.7756871865863406 | (Configuration in file "config-AgOTa.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 3.229104431661846e-01 3.229104431659624e-01 2.22156e-13 1.45601e-09 2 -1.060809721636886e+00 -1.060809721639371e+00 2.48512e-12 7.70504e-11 3 4.043251421620491e-01 4.043251421721471e-01 1.00980e-11 1.69337e-09 ----------------------------------------------------------------------------------------------------- 2 Ag 1 2.483031560385915e+00 2.483031560373573e+00 1.23421e-11 2.23920e-09 * 2 1.134668400251663e+00 1.134668400246110e+00 5.55334e-12 3.67566e-11 3 -1.522836620865168e+00 -1.522836620865210e+00 4.17444e-14 3.36253e-11 ----------------------------------------------------------------------------------------------------- 3 Ag 1 1.726707432499432e+00 1.726707432454877e+00 4.45552e-11 1.83111e-10 2 -1.016100065561081e+00 -1.016100065567638e+00 6.55720e-12 4.89699e-11 3 4.580371879936961e+00 4.580371879915435e+00 2.15259e-11 1.58400e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 -5.170253172531697e+00 -5.170253172540372e+00 8.67484e-12 6.74701e-09 * 2 1.185761492634525e+00 1.185761492637769e+00 3.24385e-12 1.00679e-10 3 -3.209327090265495e+00 -3.209327090257308e+00 8.18678e-12 8.30416e-11 ----------------------------------------------------------------------------------------------------- 5 O 1 1.357681292891410e-01 1.357681292907563e-01 1.61529e-12 1.66657e-10 2 7.004787188177131e-02 7.004787187982221e-02 1.94909e-12 2.43191e-10 3 5.061879128908614e-01 5.061879128782368e-01 1.26246e-11 1.24538e-10 ----------------------------------------------------------------------------------------------------- 6 O 1 4.899471639045683e-01 4.899471639026600e-01 1.90831e-12 9.98712e-12 2 1.441270398584245e-01 1.441270398600132e-01 1.58873e-12 3.91025e-09 * 3 1.769928108090339e+00 1.769928108090997e+00 6.58362e-13 4.69578e-11 ----------------------------------------------------------------------------------------------------- 7 Ag 1 -1.832953616727904e+00 -1.832953616741295e+00 1.33906e-11 1.55937e-11 2 1.099240157402854e+00 1.099240157371931e+00 3.09230e-11 6.30478e-11 3 -2.077731279197698e+00 -2.077731279198837e+00 1.13909e-12 1.50045e-09 ----------------------------------------------------------------------------------------------------- 8 O 1 -2.956755666330757e+00 -2.956755666359526e+00 2.87690e-11 4.42335e-09 * 2 5.459945714393897e+00 5.459945714459346e+00 6.54490e-11 7.15747e-11 3 8.243435689594586e-01 8.243435689466647e-01 1.27939e-11 1.77476e-10 ----------------------------------------------------------------------------------------------------- 9 O 1 3.208601031074496e+00 3.208601031033111e+00 4.13847e-11 1.30085e-09 2 2.470764282789635e+00 2.470764282787644e+00 1.99085e-12 8.63931e-11 3 4.303327686896922e+00 4.303327686962852e+00 6.59304e-11 6.42233e-11 ----------------------------------------------------------------------------------------------------- 10 Ta 1 1.644251625095930e+00 1.644251625092667e+00 3.26317e-12 4.28049e-11 2 7.582750269193840e-01 7.582750269132297e-01 6.15430e-12 8.25939e-12 3 1.677358610304204e+00 1.677358610300168e+00 4.03655e-12 2.96188e-11 ----------------------------------------------------------------------------------------------------- 11 Ta 1 1.248662962044981e+00 1.248662962091360e+00 4.63787e-11 4.59520e-10 2 -1.396110699584281e+01 -1.396110699582473e+01 1.80798e-11 7.22205e-10 3 -1.336905347376359e+01 -1.336905347368337e+01 8.02185e-11 4.78115e-10 ----------------------------------------------------------------------------------------------------- 12 Ta 1 -1.429044517819624e+00 -1.429044517819192e+00 4.32099e-13 6.09757e-11 2 4.194864695781116e+00 4.194864695782618e+00 1.50191e-12 3.43414e-11 3 -6.624688175914832e+00 -6.624688175906360e+00 8.47233e-12 6.89457e-11 ----------------------------------------------------------------------------------------------------- 13 O 1 -7.903534833455351e+00 -7.903534833388358e+00 6.69926e-11 3.60352e-10 2 1.745156876400424e+00 1.745156876400224e+00 2.00062e-13 6.71805e-10 3 6.213343530527339e+00 6.213343530527150e+00 1.89182e-13 2.46344e-10 ----------------------------------------------------------------------------------------------------- 14 O 1 1.619526350754701e+00 1.619526350748841e+00 5.86042e-12 3.03556e-10 2 -1.503926703713596e+00 -1.503926703715851e+00 2.25531e-12 4.51743e-11 3 1.774354406839617e+00 1.774354406849019e+00 9.40203e-12 4.27367e-10 ----------------------------------------------------------------------------------------------------- 15 Ag 1 -1.422955987636909e+00 -1.422955987678933e+00 4.20237e-11 4.55729e-11 2 6.331071161830571e+00 6.331071161834849e+00 4.27836e-12 7.82006e-11 3 -4.743363980445473e+00 -4.743363980445896e+00 4.23661e-13 5.03658e-10 ----------------------------------------------------------------------------------------------------- 16 O 1 3.451285925468058e+00 3.451285925465708e+00 2.35056e-12 2.76184e-11 2 4.988769199861222e+00 4.988769199846796e+00 1.44258e-11 1.08180e-10 3 -2.926884743712604e+00 -2.926884743728839e+00 1.62350e-11 2.03587e-10 ----------------------------------------------------------------------------------------------------- 17 Ag 1 -1.737254637330931e+00 -1.737254637330895e+00 3.64153e-14 3.23992e-11 2 1.242388836657902e-01 1.242388836693653e-01 3.57513e-12 1.50970e-08 * 3 1.345135639244552e+00 1.345135639241037e+00 3.51497e-12 6.12297e-09 * ----------------------------------------------------------------------------------------------------- 18 Ta 1 6.342109036556676e+00 6.342109036522357e+00 3.43183e-11 1.78986e-11 2 -6.191192667105700e+00 -6.191192667129542e+00 2.38423e-11 1.84027e-10 3 -1.977668630158096e+00 -1.977668630192798e+00 3.47020e-11 1.79467e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 5.826376961975443e+00 5.826376961971397e+00 4.04654e-12 9.06617e-11 2 -2.289381986659988e+00 -2.289381986664289e+00 4.30145e-12 8.58662e-10 3 1.077112385828857e+00 1.077112385813298e+00 1.55593e-11 6.50167e-11 ----------------------------------------------------------------------------------------------------- 20 Ta 1 -6.809082364531435e+00 -6.809082364548264e+00 1.68283e-11 1.82218e-09 * 2 1.413330147830624e+00 1.413330147833285e+00 2.66098e-12 3.20410e-10 3 2.357267676643306e+00 2.357267676645999e+00 2.69296e-12 2.67284e-09 * ----------------------------------------------------------------------------------------------------- 21 Ta 1 -5.303435729060744e-01 -5.303435729209993e-01 1.49250e-11 2.64947e-11 2 -4.437032720098950e+00 -4.437032720103481e+00 4.53149e-12 3.16929e-10 3 -1.878967027951022e+00 -1.878967027935575e+00 1.54463e-11 1.34690e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 2.876447498443411e+00 2.876447498438327e+00 5.08349e-12 8.75220e-11 2 -3.929652053058078e+00 -3.929652053046468e+00 1.16103e-11 3.17213e-10 3 6.879031754642196e+00 6.879031754630794e+00 1.14024e-11 1.10808e-10 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -1.944227693318487e+00 -1.944227693291593e+00 2.68938e-11 1.38662e-10 2 4.334760191939558e+00 4.334760191941803e+00 2.24532e-12 1.09287e-10 3 8.316894033023527e-01 8.316894032852777e-01 1.70750e-11 6.54139e-11 ----------------------------------------------------------------------------------------------------- 24 O 1 4.283407202136233e+00 4.283407201869332e+00 2.66900e-10 1.22999e-09 2 -1.816683718533591e-01 -1.816683718658415e-01 1.24824e-11 5.52787e-11 3 -2.324445393263837e+00 -2.324445393281561e+00 1.77236e-11 2.22599e-10 ----------------------------------------------------------------------------------------------------- 25 Ag 1 3.147952356632151e-01 3.147952356768643e-01 1.36492e-11 2.51781e-10 2 -8.863010631583484e-03 -8.863010632204507e-03 6.21022e-13 2.40127e-10 3 -3.616594498384574e+00 -3.616594498425544e+00 4.09695e-11 7.57117e-10 ----------------------------------------------------------------------------------------------------- 26 Ta 1 -3.259887405996639e+00 -3.259887405984842e+00 1.17968e-11 1.16000e-10 2 6.950611779576104e-01 6.950611779579801e-01 3.69704e-13 3.61894e-10 3 1.729395073857266e+00 1.729395073862870e+00 5.60352e-12 3.01720e-10 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -3.706403651733490e+00 -3.706403651737067e+00 3.57714e-12 2.68359e-09 * 2 1.616374567440412e+00 1.616374567437335e+00 3.07709e-12 6.63811e-10 3 1.340518288981605e+01 1.340518288981221e+01 3.83693e-12 1.11776e-07 * ----------------------------------------------------------------------------------------------------- 28 O 1 6.880806516655336e+00 6.880806516699348e+00 4.40119e-11 3.40723e-10 2 1.785448376026697e+00 1.785448376006932e+00 1.97646e-11 1.89666e-10 3 1.963187752683207e+00 1.963187752683937e+00 7.30305e-13 1.70193e-10 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -4.314585799446366e+00 -4.314585799477450e+00 3.10836e-11 6.20288e-10 2 4.493103476937845e-01 4.493103476337078e-01 6.00768e-11 2.90079e-10 3 -4.134878274723487e+00 -4.134878274804646e+00 8.11591e-11 1.31432e-10 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -8.281377119900688e-01 -8.281377119921874e-01 2.11864e-12 7.43922e-10 2 -3.241730904957766e+00 -3.241730904952963e+00 4.80327e-12 9.14193e-11 3 9.326397605955454e-01 9.326397605954058e-01 1.39666e-13 1.06983e-11 ----------------------------------------------------------------------------------------------------- 31 Ta 1 2.888686959176985e+00 2.888686959163688e+00 1.32969e-11 4.76446e-10 2 -1.450800037210656e+00 -1.450800037221338e+00 1.06819e-11 1.03955e-10 3 -2.334258903049204e+00 -2.334258903048498e+00 7.05214e-13 1.13950e-10 ----------------------------------------------------------------------------------------------------- 32 O 1 -1.897901402534971e+00 -1.897901402534090e+00 8.81295e-13 2.22258e-10 2 -7.289503742295128e-01 -7.289503742697148e-01 4.02020e-11 5.59073e-10 3 -1.833485091525998e+00 -1.833485091534508e+00 8.51053e-12 6.59808e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 29, direction = 2: |F_model - F_numer| error = ----------------------- = 1.33709e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.20873e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.20873e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.