!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Hybrid_DuanXieGuo_2019__SM_016305073020_000 Supported species : He 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 = He | a0 = 4.140231132507324 | (Configuration in file "config-He.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 He 1 1.914909687352178e+00 1.914909687333650e+00 1.85274e-11 3.00862e-09 * 2 1.820318041412727e+00 1.820318041457931e+00 4.52043e-11 6.50961e-10 3 2.145873356496949e+00 2.145873356394915e+00 1.02034e-10 7.61349e-10 ----------------------------------------------------------------------------------------------------- 2 He 1 -7.257590891324460e-01 -7.257590890736800e-01 5.87660e-11 4.48761e-10 2 -8.403913201115390e-02 -8.403913175954698e-02 2.51607e-10 6.57369e-11 3 1.460781995030561e+00 1.460781995016138e+00 1.44231e-11 3.27888e-10 ----------------------------------------------------------------------------------------------------- 3 He 1 -1.850518022727827e-01 -1.850518023220901e-01 4.93074e-11 2.06143e-10 2 1.508144145504233e+00 1.508144145496783e+00 7.45004e-12 5.51607e-09 * 3 4.865133069631492e-02 4.865133071249308e-02 1.61782e-11 7.06617e-10 ----------------------------------------------------------------------------------------------------- 4 He 1 1.519408014141303e+00 1.519408014059569e+00 8.17337e-11 3.36090e-10 2 -1.595811570975428e-01 -1.595811570273959e-01 7.01468e-11 8.48836e-10 3 -2.356266444384990e-01 -2.356266444833792e-01 4.48801e-11 9.26238e-09 * ----------------------------------------------------------------------------------------------------- 5 He 1 6.806381616604734e-01 6.806381615951377e-01 6.53357e-11 1.14731e-09 2 1.488523514552539e+00 1.488523514588633e+00 3.60936e-11 5.06553e-10 3 1.259851654081793e+00 1.259851654189546e+00 1.07753e-10 5.72894e-10 ----------------------------------------------------------------------------------------------------- 6 He 1 -2.597897049806084e+00 -2.597897049767292e+00 3.87925e-11 8.12421e-10 2 1.947529783047246e-01 1.947529782473746e-01 5.73500e-11 3.38038e-10 3 2.529385454923400e+00 2.529385454743323e+00 1.80078e-10 5.46144e-10 ----------------------------------------------------------------------------------------------------- 7 He 1 -2.999541077816018e-01 -2.999541078256902e-01 4.40883e-11 1.42335e-09 2 -1.322147965385068e+00 -1.322147965415974e+00 3.09066e-11 2.47819e-10 3 -2.773305514786355e+00 -2.773305514865985e+00 7.96305e-11 5.98590e-10 ----------------------------------------------------------------------------------------------------- 8 He 1 -7.559368550590153e-01 -7.559368550717278e-01 1.27125e-11 4.37520e-09 * 2 -1.173118124768163e+00 -1.173118124973574e+00 2.05411e-10 9.07146e-10 3 -1.360733644575872e+00 -1.360733644677650e+00 1.01778e-10 6.21643e-10 ----------------------------------------------------------------------------------------------------- 9 He 1 1.353787327227440e+00 1.353787327257631e+00 3.01912e-11 1.86276e-10 2 -3.515083706824357e-01 -3.515083704372305e-01 2.45205e-10 5.34585e-10 3 1.703515220466610e+00 1.703515220471237e+00 4.62674e-12 3.84976e-10 ----------------------------------------------------------------------------------------------------- 10 He 1 -1.054426211334828e+00 -1.054426211354420e+00 1.95923e-11 7.86645e-09 * 2 -9.703524876521383e-01 -9.703524876557849e-01 3.64653e-12 4.66728e-10 3 2.336977394965950e-01 2.336977396112006e-01 1.14606e-10 8.14306e-11 ----------------------------------------------------------------------------------------------------- 11 He 1 -1.402785568669676e+00 -1.402785568445259e+00 2.24417e-10 7.19844e-10 2 -3.804214760071271e-01 -3.804214760309413e-01 2.38143e-11 8.31786e-09 * 3 1.776141891644347e-02 1.776141870918486e-02 2.07259e-10 1.85482e-10 ----------------------------------------------------------------------------------------------------- 12 He 1 2.104498636001643e+00 2.104498635976515e+00 2.51279e-11 6.94444e-10 2 -1.912223940618424e+00 -1.912223940647649e+00 2.92255e-11 1.01566e-08 * 3 5.517033169777721e-01 5.517033169099282e-01 6.78438e-11 2.10090e-09 ----------------------------------------------------------------------------------------------------- 13 He 1 -7.107396131242818e-01 -7.107396130371713e-01 8.71105e-11 2.75769e-10 2 -1.289561824658456e+00 -1.289561824630056e+00 2.83995e-11 6.35452e-10 3 -2.519210776918953e+00 -2.519210776904626e+00 1.43277e-11 5.49156e-10 ----------------------------------------------------------------------------------------------------- 14 He 1 -1.700076288038933e+00 -1.700076288031991e+00 6.94134e-12 2.37493e-10 2 -8.387593506645309e-01 -8.387593507360994e-01 7.15685e-11 1.41268e-10 3 1.684854547701110e+00 1.684854547873210e+00 1.72100e-10 3.66345e-10 ----------------------------------------------------------------------------------------------------- 15 He 1 3.093375980442160e+00 3.093375980253790e+00 1.88370e-10 5.40208e-10 2 -1.694284143620116e+00 -1.694284143666133e+00 4.60172e-11 7.77468e-10 3 2.474183087013318e-01 2.474183087198905e-01 1.85587e-11 5.72663e-10 ----------------------------------------------------------------------------------------------------- 16 He 1 4.109822388957893e-01 4.109822387983222e-01 9.74671e-11 4.83026e-09 * 2 2.213406197719163e+00 2.213406198077119e+00 3.57955e-10 1.33149e-09 3 8.460571969594143e-01 8.460571968195904e-01 1.39824e-10 3.83052e-10 ----------------------------------------------------------------------------------------------------- 17 He 1 1.624836384936605e+00 1.624836384986525e+00 4.99192e-11 6.88755e-10 2 1.641733209048274e+00 1.641733209122747e+00 7.44735e-11 4.26458e-10 3 -2.092329144114924e-01 -2.092329143136275e-01 9.78648e-11 7.15520e-10 ----------------------------------------------------------------------------------------------------- 18 He 1 -5.800603558118955e-01 -5.800603556201296e-01 1.91766e-10 2.68255e-10 2 5.416964708235898e-01 5.416964708135680e-01 1.00219e-11 7.24815e-10 3 5.872508945626704e-01 5.872508945932957e-01 3.06253e-11 7.28769e-11 ----------------------------------------------------------------------------------------------------- 19 He 1 -4.116305639287248e-01 -4.116305638628075e-01 6.59173e-11 3.14178e-10 2 1.712032977625115e+00 1.712032977680210e+00 5.50948e-11 1.44790e-10 3 -1.381617078695584e+00 -1.381617078639514e+00 5.60705e-11 7.34946e-10 ----------------------------------------------------------------------------------------------------- 20 He 1 2.390223663519413e+00 2.390223663617416e+00 9.80025e-11 1.03724e-10 2 -3.879987302026659e-02 -3.879987296940744e-02 5.08592e-11 4.63164e-10 3 -2.456563723120143e+00 -2.456563723021078e+00 9.90652e-11 2.60735e-10 ----------------------------------------------------------------------------------------------------- 21 He 1 -6.626137115369587e-01 -6.626137115066290e-01 3.03297e-11 1.74540e-10 2 1.035848221808246e+00 1.035848222137462e+00 3.29216e-10 5.73500e-10 3 1.179676329843191e+00 1.179676329883164e+00 3.99729e-11 1.37611e-10 ----------------------------------------------------------------------------------------------------- 22 He 1 -5.850387051799043e-01 -5.850387052305048e-01 5.06005e-11 3.83670e-10 2 1.763611268629497e+00 1.763611268619929e+00 9.56812e-12 9.22042e-10 3 3.088123406923625e+00 3.088123407085886e+00 1.62260e-10 7.67079e-10 ----------------------------------------------------------------------------------------------------- 23 He 1 -1.996976638653894e+00 -1.996976638538763e+00 1.15131e-10 9.66733e-10 2 1.852028649738405e+00 1.852028649755381e+00 1.69760e-11 4.93717e-10 3 -2.277710234497164e+00 -2.277710234435841e+00 6.13225e-11 6.80660e-11 ----------------------------------------------------------------------------------------------------- 24 He 1 5.924283272227775e-01 5.924283271513404e-01 7.14371e-11 1.42526e-08 * 2 -4.946261875056757e-02 -4.946261874894710e-02 1.62047e-12 2.94050e-09 * 3 -2.127036308884862e+00 -2.127036308829911e+00 5.49507e-11 3.49053e-10 ----------------------------------------------------------------------------------------------------- 25 He 1 1.141550095960742e+00 1.141550095920788e+00 3.99538e-11 2.56738e-08 * 2 -2.137347312722545e-01 -2.137347312550937e-01 1.71608e-11 1.29271e-09 3 3.735239463482410e-01 3.735239462653980e-01 8.28430e-11 1.90975e-09 ----------------------------------------------------------------------------------------------------- 26 He 1 -1.375354227275942e+00 -1.375354227243248e+00 3.26943e-11 7.87277e-10 2 -2.194773502948155e-01 -2.194773503008911e-01 6.07558e-12 6.64712e-10 3 -5.912130397957943e-01 -5.912130397202026e-01 7.55918e-11 4.90895e-09 * ----------------------------------------------------------------------------------------------------- 27 He 1 9.867506737543223e-01 9.867506737470786e-01 7.24376e-12 1.59528e-10 2 -2.808302412541768e+00 -2.808302412512294e+00 2.94733e-11 3.69146e-10 3 -6.277820569253347e-01 -6.277820569210956e-01 4.23916e-12 1.45770e-10 ----------------------------------------------------------------------------------------------------- 28 He 1 3.993821566373434e-01 3.993821566248470e-01 1.24964e-11 7.40096e-10 2 2.970241076351798e-01 2.970241075658049e-01 6.93748e-11 1.05795e-10 3 -1.392678708092701e+00 -1.392678708141547e+00 4.88463e-11 1.36227e-10 ----------------------------------------------------------------------------------------------------- 29 He 1 -1.527013173013290e+00 -1.527013172994065e+00 1.92251e-11 7.82740e-09 * 2 -4.685698825973011e-01 -4.685698825410138e-01 5.62873e-11 5.35377e-10 3 1.298447332433942e+00 1.298447332470187e+00 3.62450e-11 1.48504e-10 ----------------------------------------------------------------------------------------------------- 30 He 1 -1.409352630715457e+00 -1.409352630617935e+00 9.75218e-11 8.47885e-10 2 -4.047276705721751e-01 -4.047276706417176e-01 6.95425e-11 9.72058e-11 3 2.132529179785514e-01 2.132529181417355e-01 1.63184e-10 2.65324e-10 ----------------------------------------------------------------------------------------------------- 31 He 1 -4.047114884525418e-01 -4.047114884684891e-01 1.59473e-11 8.15196e-10 2 -5.820595371541983e-01 -5.820595371638406e-01 9.64229e-12 1.50149e-09 3 -5.794751115924557e-01 -5.794751114152062e-01 1.77249e-10 4.59716e-10 ----------------------------------------------------------------------------------------------------- 32 He 1 1.726067320360660e-01 1.726067322158071e-01 1.79741e-10 5.38091e-10 2 -1.107987733433191e+00 -1.107987733227474e+00 2.05716e-10 4.43167e-10 3 -9.376406118033057e-01 -9.376406118842564e-01 8.09507e-11 2.62321e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 11, direction = 3: |F_model - F_numer| error = ----------------------- = 1.16690e-08 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 = 4.121925354003906 | (Configuration in file "config-Ta.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 -4.140465094926677e+00 -4.020911665296760e+00 1.19553e-01 8.41393e-04 2 -1.707723573358517e+00 -1.653478994712625e+00 5.42446e-02 3.36990e-03 3 -3.775398617898878e+00 -3.662264886676488e+00 1.13134e-01 5.55795e-04 ----------------------------------------------------------------------------------------------------- 2 Ta 1 -8.122809363018293e+00 -8.025452433913914e+00 9.73569e-02 1.22491e-02 2 -1.106386135859629e+00 -1.098173256009175e+00 8.21288e-03 2.50262e-02 3 -1.453604922610057e+01 -1.458501814132012e+01 4.89689e-02 5.97795e-09 ----------------------------------------------------------------------------------------------------- 3 Ta 1 -9.690607941255134e+00 -9.799404558833524e+00 1.08797e-01 4.36361e-03 2 -8.580599574826081e+00 -8.505483082393772e+00 7.51165e-02 2.89179e-02 3 8.612843190667734e+00 8.586461343161647e+00 2.63818e-02 1.27264e-10 ----------------------------------------------------------------------------------------------------- 4 Ta 1 -6.248443163041014e+00 -6.065244388937545e+00 1.83199e-01 3.34136e-03 2 -2.272179584722542e+00 -2.196671746298725e+00 7.55078e-02 2.48862e-03 3 7.288431494739113e-01 6.332509377849291e-01 9.55922e-02 3.53577e-09 ----------------------------------------------------------------------------------------------------- 5 Ta 1 4.895157356136312e+00 4.849973714459544e+00 4.51836e-02 2.79287e-03 2 -1.292384634939921e+01 -1.284797167313602e+01 7.58747e-02 1.40860e-09 3 -1.857755614935693e+01 -1.867300768151459e+01 9.54515e-02 5.90568e-09 ----------------------------------------------------------------------------------------------------- 6 Ta 1 1.275291502553922e+01 1.259249964174291e+01 1.60415e-01 7.27593e-09 2 -6.253319299077826e+00 -6.004973626390830e+00 2.48346e-01 1.13030e-02 3 -1.094196275558131e+01 -1.095766367694679e+01 1.57009e-02 8.54694e-03 ----------------------------------------------------------------------------------------------------- 7 Ta 1 1.128418708896042e+01 1.140912376176201e+01 1.24937e-01 6.04304e-03 2 -8.630232254630954e+00 -8.756568423585270e+00 1.26336e-01 1.20378e-02 3 2.754296136519359e+00 2.820377796202182e+00 6.60817e-02 1.81415e-09 ----------------------------------------------------------------------------------------------------- 8 Ta 1 -1.392178457477136e-01 -4.397475238156198e-01 3.00530e-01 3.18309e-10 2 4.520088529345577e+00 4.458924341142254e+00 6.11642e-02 1.80668e-02 3 1.365094704809805e+01 1.354101003275440e+01 1.09937e-01 3.12478e-09 ----------------------------------------------------------------------------------------------------- 9 Ta 1 -5.852805627751196e+00 -5.840674500836782e+00 1.21311e-02 8.55611e-04 2 -4.913931021695870e+00 -4.865288477151390e+00 4.86425e-02 1.33623e-02 3 -8.314991963099438e+00 -8.257856676287686e+00 5.71353e-02 1.49517e-02 ----------------------------------------------------------------------------------------------------- 10 Ta 1 3.709470750275547e+00 3.673769927552897e+00 3.57008e-02 1.98022e-09 2 3.625211732309155e+00 3.610490711571257e+00 1.47210e-02 1.67626e-06 3 -4.502594696953782e+00 -4.401823595105894e+00 1.00771e-01 3.71535e-05 ----------------------------------------------------------------------------------------------------- 11 Ta 1 2.342400138162541e-01 1.871976408094276e-01 4.70424e-02 5.30008e-02 * 2 8.755872532964052e+00 8.664615479383913e+00 9.12571e-02 3.15488e-02 3 5.161105614290166e+00 5.109165605014570e+00 5.19400e-02 5.95418e-02 * ----------------------------------------------------------------------------------------------------- 12 Ta 1 -4.125319027704593e+00 -4.076284647518141e+00 4.90344e-02 6.52058e-03 2 7.300532450496130e+00 7.218356606966753e+00 8.21758e-02 7.22284e-03 3 5.686038826381311e+00 5.620036923094574e+00 6.60019e-02 4.17403e-03 ----------------------------------------------------------------------------------------------------- 13 Ta 1 -1.079548347528833e+01 -1.066770349560668e+01 1.27780e-01 2.56221e-02 2 1.098646280116565e+01 1.085710307853465e+01 1.29360e-01 2.46727e-02 3 -1.329605701898213e+01 -1.316429105537043e+01 1.31766e-01 7.58352e-08 ----------------------------------------------------------------------------------------------------- 14 Ta 1 2.916337714976350e+00 2.809681998101234e+00 1.06656e-01 8.18005e-03 2 5.112755599400066e+00 5.048883337178824e+00 6.38723e-02 2.11466e-03 3 -2.762573477156767e+00 -2.716825569099722e+00 4.57479e-02 1.00695e-03 ----------------------------------------------------------------------------------------------------- 15 Ta 1 1.352894418634938e+01 1.349624196239086e+01 3.27022e-02 4.23063e-02 2 5.873286655027422e+00 5.791066939852375e+00 8.22197e-02 1.99016e-02 3 1.473960486696408e+01 1.473038853901435e+01 9.21633e-03 7.90353e-04 ----------------------------------------------------------------------------------------------------- 16 Ta 1 -2.843512036495180e-02 -2.834867563033804e-02 8.64447e-05 6.09113e-03 2 3.763532324873161e+00 3.704813434982825e+00 5.87189e-02 3.89020e-03 3 -3.611394035181076e+00 -3.595115661159415e+00 1.62784e-02 7.64348e-10 ----------------------------------------------------------------------------------------------------- 17 Ta 1 -3.037206743117094e+00 -3.008933322709951e+00 2.82734e-02 1.63421e-09 2 -3.732776005322930e+00 -3.747872802013784e+00 1.50968e-02 6.97402e-04 3 2.127009807169256e+00 2.062870719876509e+00 6.41391e-02 1.07951e-03 ----------------------------------------------------------------------------------------------------- 18 Ta 1 -8.599902910833134e+00 -8.472554359392911e+00 1.27349e-01 1.38102e-02 2 -3.202027370322987e+00 -3.154782499158642e+00 4.72449e-02 3.46104e-03 3 -2.263326569946874e+00 -2.230339225030904e+00 3.29873e-02 9.16602e-10 ----------------------------------------------------------------------------------------------------- 19 Ta 1 -6.784759396648865e+00 -6.641245132668006e+00 1.43514e-01 1.71468e-03 2 -6.956304573642293e+00 -6.917384434625399e+00 3.89201e-02 4.67822e-04 3 7.222141862289202e+00 7.146789396627684e+00 7.53525e-02 1.58196e-04 ----------------------------------------------------------------------------------------------------- 20 Ta 1 -4.051773886274489e+00 -4.036983186252191e+00 1.47907e-02 3.49226e-09 2 -4.891833938566026e+00 -4.720590483096245e+00 1.71243e-01 2.00187e-03 3 6.114065761546130e+00 6.026379237856288e+00 8.76865e-02 5.15942e-04 ----------------------------------------------------------------------------------------------------- 21 Ta 1 5.105585405606280e+00 5.123320408310592e+00 1.77350e-02 1.06567e-08 2 -8.834130941572161e+00 -8.783149172306860e+00 5.09818e-02 1.04660e-08 3 -5.079497184306438e+00 -4.941173898736577e+00 1.38323e-01 3.74591e-03 ----------------------------------------------------------------------------------------------------- 22 Ta 1 6.985479524307732e+00 6.872645173059100e+00 1.12834e-01 1.99204e-06 2 4.185836949046250e+00 4.136752100808801e+00 4.90848e-02 1.37266e-02 3 -8.295040624990369e+00 -8.371378211907235e+00 7.63376e-02 5.61322e-09 ----------------------------------------------------------------------------------------------------- 23 Ta 1 9.804391877149206e+00 9.418674889867232e+00 3.85717e-01 2.44555e-09 2 -1.108902941932988e+01 -1.103210172745435e+01 5.69277e-02 4.63614e-02 3 8.694602174671948e+00 8.594680185962760e+00 9.99220e-02 5.97715e-03 ----------------------------------------------------------------------------------------------------- 24 Ta 1 -5.807469758450241e+00 -5.492351957282423e+00 3.15118e-01 1.73737e-03 2 5.742134723842845e+00 5.470609838781336e+00 2.71525e-01 4.85951e-09 3 1.048102182801990e+01 1.033741901591302e+01 1.43603e-01 5.63934e-03 ----------------------------------------------------------------------------------------------------- 25 Ta 1 -1.481763443201433e+01 -1.457774986242812e+01 2.39885e-01 4.13727e-08 2 -1.379550652269772e+01 -1.366218001532301e+01 1.33327e-01 6.97082e-02 * 3 -9.397045523354590e+00 -8.723553739551804e+00 6.73492e-01 2.25912e-02 ----------------------------------------------------------------------------------------------------- 26 Ta 1 1.256728142673262e+01 1.268738685437892e+01 1.20105e-01 1.66995e-09 2 1.220481855604966e+01 1.205817624560655e+01 1.46642e-01 4.78600e-06 3 -1.581873942642940e+01 -1.582306071232035e+01 4.32129e-03 4.82633e-08 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -2.199091248961973e+00 -2.172131015758942e+00 2.69602e-02 3.18610e-02 2 -1.069317118683828e+00 -1.033636103565955e+00 3.56810e-02 4.11434e-02 3 1.737250943297796e+01 1.716826578752977e+01 2.04244e-01 6.86215e-04 ----------------------------------------------------------------------------------------------------- 28 Ta 1 -1.008338167082105e+01 -1.031280115462237e+01 2.29419e-01 4.65173e-04 2 1.638805957947039e+01 1.570988720853008e+01 6.78172e-01 7.53028e-02 * 3 2.235201551406304e+01 2.201851442665551e+01 3.33501e-01 2.69477e-02 ----------------------------------------------------------------------------------------------------- 29 Ta 1 1.146305644439652e+01 1.131331180092740e+01 1.49745e-01 4.62612e-02 2 2.926596937387169e+00 2.895355717561831e+00 3.12412e-02 3.98542e-02 3 -1.078965114252093e+01 -1.067411265879228e+01 1.15538e-01 1.39568e-02 ----------------------------------------------------------------------------------------------------- 30 Ta 1 6.339109743548279e+00 6.308777066741893e+00 3.03327e-02 1.29018e-09 2 3.334569815881467e+00 3.238560770081096e+00 9.60090e-02 3.62765e-05 3 -4.340776595248942e+00 -4.336173687657487e+00 4.60291e-03 2.18451e-09 ----------------------------------------------------------------------------------------------------- 31 Ta 1 3.658998522628963e+00 3.586412206561615e+00 7.25863e-02 1.33233e-03 2 -8.863950214688185e-01 -8.463929522055105e-01 4.00021e-02 2.25452e-08 3 3.307275994258300e+00 3.231783583281944e+00 7.54924e-02 1.92542e-09 ----------------------------------------------------------------------------------------------------- 32 Ta 1 -7.203483742040149e-01 -7.638272685946436e-01 4.34789e-02 1.57914e-03 2 6.125779517918274e+00 6.026359619565067e+00 9.94199e-02 2.73391e-03 3 7.298333799718097e+00 7.265543377068026e+00 3.27904e-02 1.56039e-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 = 8, direction = 1: |F_model - F_numer| error = ----------------------- = 6.83414e-01 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 = He Ta | a0 = 3.9205302599687455 | (Configuration in file "config-HeTa.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 He 1 7.873670924174351e-01 7.878414173793749e-01 4.74325e-04 4.61291e-05 2 1.324620928029878e+00 1.325053493264221e+00 4.32565e-04 3.27391e-05 3 2.208020867454849e+00 2.208015055151115e+00 5.81230e-06 2.98570e-05 ----------------------------------------------------------------------------------------------------- 2 Ta 1 2.679954003573841e-01 2.672672561080308e-01 7.28144e-04 3.05565e-05 2 8.059132829766885e-02 8.045260692087909e-02 1.38721e-04 5.88018e-05 3 -5.051016887765565e-01 -5.019635879494817e-01 3.13810e-03 2.64426e-10 ----------------------------------------------------------------------------------------------------- 3 He 1 1.530034099401192e-01 1.527766221889851e-01 2.26788e-04 1.73960e-05 2 1.170287378078356e+00 1.170669278084967e+00 3.81900e-04 1.11960e-09 3 -6.209327977550435e-01 -6.203797357637417e-01 5.53062e-04 3.26547e-05 ----------------------------------------------------------------------------------------------------- 4 He 1 9.887213917891705e-01 9.898183711267508e-01 1.09698e-03 1.09458e-04 2 7.100958945839586e-01 7.101511808054158e-01 5.52862e-05 1.16142e-04 3 -7.517126577803501e-01 -7.517655710621569e-01 5.29133e-05 5.49327e-05 ----------------------------------------------------------------------------------------------------- 5 Ta 1 1.315307047640827e-01 1.311977286941838e-01 3.32976e-04 2.03658e-05 2 -1.009331347167118e-01 -1.007395974942747e-01 1.93537e-04 8.64322e-06 3 -2.269099985553530e-01 -2.263149290380403e-01 5.95070e-04 5.61609e-09 ----------------------------------------------------------------------------------------------------- 6 Ta 1 1.163043730371266e-01 1.160305451885815e-01 2.73828e-04 6.66187e-11 2 -8.774785237201741e-03 -8.695338148408985e-03 7.94471e-05 1.87213e-06 3 -2.594477518037178e-01 -2.582888393174010e-01 1.15891e-03 2.07336e-11 ----------------------------------------------------------------------------------------------------- 7 Ta 1 4.173185488263217e-01 4.164612542649642e-01 8.57295e-04 1.83385e-10 2 -3.699000572841544e-01 -3.692836643578217e-01 6.16393e-04 1.10771e-08 3 -4.371867487509757e-01 -4.364604445303444e-01 7.26304e-04 1.16154e-07 ----------------------------------------------------------------------------------------------------- 8 He 1 -8.046661601074454e-01 -8.045252593210288e-01 1.40901e-04 5.52689e-05 2 -7.588339648565792e-01 -7.574522745715881e-01 1.38169e-03 1.47293e-06 3 2.158002179891896e+00 2.157113289509622e+00 8.88890e-04 4.14056e-04 * ----------------------------------------------------------------------------------------------------- 9 He 1 -3.633230910905795e-01 -3.617692974708190e-01 1.55379e-03 1.41716e-04 2 -1.243731013602175e+00 -1.243773827983541e+00 4.28144e-05 7.99788e-10 3 1.692005059759859e+00 1.692228180900879e+00 2.23121e-04 1.41956e-05 ----------------------------------------------------------------------------------------------------- 10 Ta 1 -1.312915851936092e-03 -1.168700792001339e-03 1.44215e-04 4.92173e-05 2 1.354084989086875e-01 1.348064945531266e-01 6.02004e-04 2.12662e-05 3 -5.337765727386942e-01 -5.319723999259439e-01 1.80417e-03 6.35890e-05 ----------------------------------------------------------------------------------------------------- 11 Ta 1 1.108424024900793e-01 1.109575338519882e-01 1.15131e-04 1.26856e-05 2 6.229709446583237e-02 6.228424059468862e-02 1.28539e-05 1.93327e-04 3 -4.464794753038213e-01 -4.450784574026084e-01 1.40102e-03 1.42854e-09 ----------------------------------------------------------------------------------------------------- 12 He 1 3.796617154089718e-01 3.806075206147593e-01 9.45805e-04 6.49700e-06 2 1.654882702431744e+00 1.654401519112982e+00 4.81183e-04 6.65016e-05 3 -2.803790034730248e+00 -2.804001696568085e+00 2.11662e-04 2.42968e-05 ----------------------------------------------------------------------------------------------------- 13 Ta 1 5.723881843631604e-02 5.671292194094017e-02 5.25896e-04 9.09392e-06 2 7.472625014348164e-03 7.624833220250623e-03 1.52208e-04 1.73181e-04 3 -4.187831292954383e-01 -4.173936531312140e-01 1.38948e-03 3.90598e-04 * ----------------------------------------------------------------------------------------------------- 14 Ta 1 1.652997986088931e-01 1.652412971703169e-01 5.85014e-05 3.14565e-10 2 1.014790560181056e-02 1.014180311149233e-02 6.10249e-06 1.72778e-09 3 -1.956933243603351e-01 -1.954130003984865e-01 2.80324e-04 2.63044e-11 ----------------------------------------------------------------------------------------------------- 15 Ta 1 4.488468556989587e-01 4.464064138580390e-01 2.44044e-03 1.92722e-05 2 2.306823568594802e-01 2.283611524240888e-01 2.32120e-03 5.77944e-05 3 -4.566741307524559e-01 -4.542357781487548e-01 2.43835e-03 5.76184e-05 ----------------------------------------------------------------------------------------------------- 16 He 1 -2.934659083460855e-01 -2.940966506002506e-01 6.30742e-04 7.76638e-05 2 -6.555192518778753e-01 -6.580968405177438e-01 2.57759e-03 2.55211e-05 3 3.091710267021111e+00 3.090442871844409e+00 1.26740e-03 6.57097e-05 ----------------------------------------------------------------------------------------------------- 17 Ta 1 -4.505586052896667e-01 -4.478916080302425e-01 2.66700e-03 1.11202e-04 2 -7.703994226442058e-01 -7.674302561730592e-01 2.96917e-03 5.14843e-05 3 2.194516162189531e-01 2.196918731736742e-01 2.40257e-04 8.65019e-04 * ----------------------------------------------------------------------------------------------------- 18 He 1 8.453808729691545e-01 8.464401615267745e-01 1.05929e-03 7.00831e-10 2 -3.786268466114641e+00 -3.786211936571680e+00 5.65295e-05 4.24010e-10 3 -3.919810106009967e+00 -3.921025822914508e+00 1.21572e-03 3.45183e-05 ----------------------------------------------------------------------------------------------------- 19 Ta 1 -3.063667619350580e-03 -2.917200978321907e-03 1.46467e-04 7.45362e-06 2 -4.873685122405826e-01 -4.856472374302241e-01 1.72127e-03 9.22374e-06 3 4.619208154832026e-01 4.602369457357563e-01 1.68387e-03 1.23815e-08 ----------------------------------------------------------------------------------------------------- 20 He 1 4.419825965811428e-01 4.426779291261132e-01 6.95333e-04 1.69045e-09 2 1.235975384247274e+00 1.234939622281842e+00 1.03576e-03 4.80028e-05 3 -1.340982955303309e+00 -1.341764677574060e+00 7.81722e-04 6.95068e-05 ----------------------------------------------------------------------------------------------------- 21 He 1 -1.334489765278487e+00 -1.332605859696213e+00 1.88391e-03 1.45120e-05 2 7.412440482601990e-01 7.427028066025294e-01 1.45876e-03 1.55359e-04 3 -1.402676868006162e+00 -1.401566841175081e+00 1.11003e-03 4.12289e-05 ----------------------------------------------------------------------------------------------------- 22 He 1 -1.401162448798005e+00 -1.401283896967610e+00 1.21448e-04 3.61709e-09 2 2.536711582482181e+00 2.536740793665819e+00 2.92112e-05 4.68895e-05 3 6.482389679661029e-01 6.469676032154055e-01 1.27136e-03 1.48170e-09 ----------------------------------------------------------------------------------------------------- 23 Ta 1 2.646039460642513e-01 2.624000209432603e-01 2.20393e-03 7.86796e-11 2 -4.161451446821186e-01 -4.160969788569810e-01 4.81658e-05 3.11870e-04 * 3 4.790078419843600e-01 4.772630661140329e-01 1.74478e-03 5.14924e-04 * ----------------------------------------------------------------------------------------------------- 24 Ta 1 2.905453737255123e-02 2.906074309396975e-02 6.20572e-06 8.61637e-05 2 -1.524803374072285e-01 -1.522519903196842e-01 2.28347e-04 1.07252e-04 3 6.354917014117453e-01 6.343575593521831e-01 1.13414e-03 1.95640e-05 ----------------------------------------------------------------------------------------------------- 25 He 1 -1.141189966849808e+00 -1.141012381824277e+00 1.77585e-04 1.16780e-08 2 -3.159186312878563e+00 -3.157704836911597e+00 1.48148e-03 1.17278e-04 3 9.403512721258498e-01 9.404146196540212e-01 6.33475e-05 1.22719e-04 ----------------------------------------------------------------------------------------------------- 26 He 1 2.287969996947275e+00 2.288173332954555e+00 2.03336e-04 3.45297e-06 2 -4.122158059021459e-01 -4.130255131640416e-01 8.09707e-04 7.68431e-06 3 -1.300597720053956e-01 -1.296946276315521e-01 3.65144e-04 1.31239e-09 ----------------------------------------------------------------------------------------------------- 27 He 1 8.215644785381401e-01 8.213679056277629e-01 1.96573e-04 1.70936e-04 2 3.596199191069021e+00 3.594987755486271e+00 1.21144e-03 9.43940e-05 3 3.816572290622641e+00 3.815334691569014e+00 1.23760e-03 7.56405e-06 ----------------------------------------------------------------------------------------------------- 28 Ta 1 -3.860308324421736e-01 -3.850326881155716e-01 9.98144e-04 1.76876e-10 2 5.119427787337305e-01 5.107971290220121e-01 1.14565e-03 2.87208e-04 * 3 5.944534114107868e-01 5.932255812633028e-01 1.22783e-03 7.23256e-10 ----------------------------------------------------------------------------------------------------- 29 Ta 1 7.495575878828409e-02 7.438501674336286e-02 5.70742e-04 1.09658e-04 2 1.525673756404537e-01 1.519776300310005e-01 5.89746e-04 2.02357e-04 3 1.512655664210213e-01 1.503687479002865e-01 8.96819e-04 1.40604e-05 ----------------------------------------------------------------------------------------------------- 30 He 1 -2.142093734930373e+00 -2.142902745645723e+00 8.09011e-04 1.81848e-06 2 -2.484983835659837e+00 -2.485789575196040e+00 8.05740e-04 1.23702e-05 3 1.426464794246614e-01 1.423278411275312e-01 3.18638e-04 1.70358e-08 ----------------------------------------------------------------------------------------------------- 31 He 1 -1.676572659395742e-01 -1.692215316330295e-01 1.56427e-03 1.79840e-04 2 2.822370089398793e-01 2.838067456261005e-01 1.56974e-03 3.05178e-04 * 3 -3.226760343397175e+00 -3.227165431589389e+00 4.05088e-04 1.63116e-09 ----------------------------------------------------------------------------------------------------- 32 Ta 1 -3.006283364921722e-01 -2.995477515184530e-01 1.08058e-03 6.45222e-05 2 3.633759634595172e-01 3.621402154822609e-01 1.23575e-03 5.77913e-05 3 4.376400181279584e-01 4.376124844899589e-01 2.75336e-05 3.65487e-06 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 10, direction = 1: |F_model - F_numer| error = ----------------------- = 1.23398e-01 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 6.83414e-01 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: F Comment: The letter grade F was assigned because the normalized error in the computation was 6.83414e-01 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.