!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_CuTa__MO_950828638160_000 Supported species : Cu 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 = Cu | a0 = 3.6149597168 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 4.718003470841268e-01 4.718003470730011e-01 1.11257e-11 4.50099e-11 2 1.488333360892521e-01 1.488333360913183e-01 2.06624e-12 3.95114e-09 * 3 -1.135759051039853e-01 -1.135759051169289e-01 1.29435e-11 2.43302e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.416458518762385e-01 -4.416458518745440e-01 1.69453e-12 7.70792e-11 2 9.249896364114526e-01 9.249896363433046e-01 6.81480e-11 1.89447e-09 * 3 8.430349008946249e-01 8.430349008522026e-01 4.24223e-11 4.88566e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.175198521247156e-01 2.175198521387252e-01 1.40097e-11 5.74982e-10 2 8.583220624799957e-01 8.583220624887358e-01 8.74012e-12 2.18744e-10 3 1.034844901402313e+00 1.034844901410381e+00 8.06732e-12 3.54433e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 8.806991017084776e-01 8.806991017262513e-01 1.77737e-11 1.86172e-09 * 2 3.217803666466921e-01 3.217803666220825e-01 2.46096e-11 4.79528e-12 3 8.547741252056626e-01 8.547741251900405e-01 1.56222e-11 2.58676e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 3.030852069797662e-01 3.030852070053593e-01 2.55931e-11 1.11296e-09 2 3.227359824953568e-01 3.227359825329022e-01 3.75454e-11 1.80620e-10 3 1.386622013755179e-01 1.386622013474556e-01 2.80623e-11 3.68052e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -1.055186583703472e+00 -1.055186583723590e+00 2.01179e-11 2.64862e-10 2 4.786002053037797e-01 4.786002053021223e-01 1.65745e-12 1.89215e-10 3 9.567578311840287e-01 9.567578311916296e-01 7.60092e-12 1.50401e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.536642345543748e+00 1.536642345529259e+00 1.44889e-11 4.72708e-10 2 -2.610318123275072e+00 -2.610318123380737e+00 1.05665e-10 2.98816e-10 3 -3.143877625138474e+00 -3.143877625116234e+00 2.22404e-11 1.90657e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.613089447098834e+00 -2.613089447104080e+00 5.24691e-12 1.36438e-10 2 -7.389915200302101e-01 -7.389915200459805e-01 1.57704e-11 7.39214e-10 3 -5.197258270955032e-01 -5.197258271648419e-01 6.93388e-11 6.16548e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 9.525087699400778e-02 9.525087697496044e-02 1.90473e-11 2.51012e-10 2 -2.324096113095232e+00 -2.324096113097846e+00 2.61391e-12 3.24747e-09 * 3 -1.945796866123711e+00 -1.945796866125429e+00 1.71774e-12 1.68173e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.200866670134950e+00 -1.200866670265571e+00 1.30620e-10 1.51697e-10 2 1.332501695257184e+00 1.332501695302633e+00 4.54492e-11 1.17495e-10 3 -1.790938264074446e+00 -1.790938264066412e+00 8.03313e-12 4.42095e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -4.601738642498875e-01 -4.601738641099783e-01 1.39909e-10 5.90194e-10 2 -2.457595560223708e+00 -2.457595560241445e+00 1.77374e-11 9.76921e-11 3 1.451626419805442e+00 1.451626419911953e+00 1.06510e-10 5.20519e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 2.249753655691129e-01 2.249753655729692e-01 3.85628e-12 8.38860e-11 2 2.322165104430635e+00 2.322165104392464e+00 3.81708e-11 3.64456e-10 3 1.591001018123152e+00 1.591001018071834e+00 5.13183e-11 3.40342e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.093022493563124e+00 -1.093022493635688e+00 7.25640e-11 4.66480e-10 2 -2.583206209221439e+00 -2.583206209410340e+00 1.88901e-10 1.93373e-10 3 -3.888234851294004e+00 -3.888234851350950e+00 5.69464e-11 1.03037e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 1.957765438082628e-01 1.957765437285648e-01 7.96980e-11 4.84837e-10 2 8.137523299833905e-01 8.137523300088514e-01 2.54609e-11 7.58866e-10 3 -1.909457380693655e-01 -1.909457381024791e-01 3.31137e-11 1.75948e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 3.596157131467691e+00 3.596157131470102e+00 2.41096e-12 2.17726e-10 2 -7.233154789712853e-01 -7.233154789898136e-01 1.85283e-11 2.58191e-10 3 2.100102514697542e+00 2.100102514608052e+00 8.94897e-11 2.51208e-11 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.087385507693527e+00 1.087385507672556e+00 2.09714e-11 1.54385e-10 2 2.866749695086360e+00 2.866749695086177e+00 1.82521e-13 4.02637e-10 3 1.747644207781187e+00 1.747644207826390e+00 4.52027e-11 5.99962e-11 ----------------------------------------------------------------------------------------------------- 17 Cu 1 6.012110369909334e-01 6.012110370268590e-01 3.59256e-11 3.38886e-10 2 4.597388661872044e-01 4.597388661658168e-01 2.13876e-11 3.17518e-10 3 -4.324952682695458e-01 -4.324952682993726e-01 2.98269e-11 2.37623e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 6.626530189572859e-01 6.626530189443013e-01 1.29846e-11 2.88059e-10 2 5.648144452203464e-01 5.648144451920639e-01 2.82825e-11 4.56356e-10 3 -1.028403619185716e+00 -1.028403619171741e+00 1.39750e-11 8.79669e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 3.415052810273555e-01 3.415052809645155e-01 6.28400e-11 4.26762e-10 2 4.728877043140737e-01 4.728877043263959e-01 1.23222e-11 1.95293e-10 3 -6.077381960271105e-01 -6.077381960191930e-01 7.91756e-12 3.52522e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 5.647971987585594e-01 5.647971987567630e-01 1.79634e-12 7.24540e-10 2 5.440728192474470e-01 5.440728192647641e-01 1.73171e-11 3.21307e-10 3 -4.694557599773999e-01 -4.694557599787019e-01 1.30201e-12 1.35285e-09 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.158975884474335e+00 -2.158975884484229e+00 9.89475e-12 3.25613e-10 2 2.191235639131510e-01 2.191235640324957e-01 1.19345e-10 5.64607e-10 3 1.812497571597903e+00 1.812497571547164e+00 5.07385e-11 1.39036e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 7.691597136839563e-01 7.691597136630585e-01 2.08978e-11 6.15715e-10 2 2.394703675629041e+00 2.394703675602150e+00 2.68918e-11 2.24261e-10 3 2.118045432571328e+00 2.118045432783652e+00 2.12323e-10 5.56208e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -8.343877400876393e-01 -8.343877400887865e-01 1.14719e-12 3.78352e-10 2 7.423160526654207e-01 7.423160525922378e-01 7.31829e-11 1.36496e-10 3 -6.173954808933151e-01 -6.173954808781552e-01 1.51599e-11 6.57590e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 1.576222370346486e-01 1.576222369617626e-01 7.28860e-11 1.30301e-10 2 1.197924174068896e-01 1.197924173413189e-01 6.55707e-11 4.49834e-10 3 -1.020551292567655e+00 -1.020551292563428e+00 4.22773e-12 6.72056e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -7.762883289558042e-01 -7.762883290087451e-01 5.29409e-11 2.87405e-10 2 -1.357182117480701e+00 -1.357182117287403e+00 1.93298e-10 1.68589e-10 3 6.206536539218408e-01 6.206536539493591e-01 2.75183e-11 4.87205e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -3.583828464165996e-01 -3.583828463239855e-01 9.26140e-11 2.03434e-10 2 1.985318491824681e+00 1.985318491827545e+00 2.86393e-12 2.59005e-10 3 -1.681481521500073e+00 -1.681481521510499e+00 1.04263e-11 5.55971e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.410633762233271e+00 1.410633762347144e+00 1.13874e-10 6.52377e-10 2 -4.232572723597666e+00 -4.232572723692609e+00 9.49427e-11 5.64694e-10 3 1.440027739055302e+00 1.440027739058214e+00 2.91167e-12 1.82801e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.281453545460827e+00 -1.281453545429335e+00 3.14924e-11 4.78640e-10 2 1.197125988136623e+00 1.197125988133154e+00 3.46945e-12 5.44713e-10 3 -2.508470340549165e-01 -2.508470340844670e-01 2.95505e-11 2.28221e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -8.858909029185201e-01 -8.858909029735841e-01 5.50640e-11 2.14931e-09 * 2 -1.054546715641166e+00 -1.054546715724155e+00 8.29889e-11 8.95815e-10 3 1.247174243509579e+00 1.247174243479527e+00 3.00520e-11 1.01691e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -6.892665880737370e-01 -6.892665880732185e-01 5.18474e-13 1.84281e-10 2 9.551597187611384e-01 9.551597188064608e-01 4.53224e-11 3.27992e-11 3 -1.349052070053240e+00 -1.349052070033117e+00 2.01239e-11 1.90262e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -3.361445737492162e-02 -3.361445745148107e-02 7.65594e-11 4.26157e-10 2 -2.059577224358371e+00 -2.059577224345138e+00 1.32330e-11 6.60521e-10 3 1.200613589377805e+00 1.200613589477869e+00 1.00064e-10 5.14003e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 7.653706767294428e-01 7.653706765916288e-01 1.37814e-10 1.75141e-10 2 9.591762840473633e-02 9.591762839862468e-02 6.11165e-12 6.91886e-10 3 -1.069450310747667e-01 -1.069450311012178e-01 2.64511e-11 7.64643e-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 dicontinuities. Maximum error obtained for particle = 31, direction = 1: |F_model - F_numer| error = ----------------------- = 2.27757e-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 = 4.14023094177 | (Configuration in file "config-Ta.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 4.355378111314719e-01 4.355378111550300e-01 2.35581e-11 2.45688e-10 2 1.457813856817268e+00 1.457813856817018e+00 2.49800e-13 1.03856e-09 3 1.153876769924110e+00 1.153876769953010e+00 2.89000e-11 1.20996e-08 * ----------------------------------------------------------------------------------------------------- 2 Ta 1 1.073129926963048e-01 1.073129927962289e-01 9.99241e-11 5.19154e-10 2 -2.189541850649455e-01 -2.189541848554289e-01 2.09517e-10 3.52181e-09 * 3 8.852020695176797e-01 8.852020695572742e-01 3.95945e-11 2.25894e-10 ----------------------------------------------------------------------------------------------------- 3 Ta 1 1.042873809064169e+00 1.042873809133295e+00 6.91256e-11 9.35779e-10 2 9.181262312719396e-01 9.181262310998746e-01 1.72065e-10 1.34840e-10 3 7.427716261286046e-01 7.427716260198409e-01 1.08764e-10 1.41765e-09 ----------------------------------------------------------------------------------------------------- 4 Ta 1 1.094584148849372e+00 1.094584148845652e+00 3.71991e-12 4.45484e-10 2 1.227414112718224e+00 1.227414112767447e+00 4.92231e-11 2.63340e-10 3 -1.816008313306350e+00 -1.816008313274711e+00 3.16387e-11 6.47480e-10 ----------------------------------------------------------------------------------------------------- 5 Ta 1 -5.308334714613701e-01 -5.308334714772670e-01 1.58970e-11 7.57841e-10 2 2.193365151980442e+00 2.193365152018231e+00 3.77889e-11 7.50039e-10 3 2.052835081975491e+00 2.052835081998403e+00 2.29123e-11 9.01902e-10 ----------------------------------------------------------------------------------------------------- 6 Ta 1 -1.573623384204769e+00 -1.573623384246217e+00 4.14482e-11 9.42679e-10 2 -5.304084064339396e-01 -5.304084064267414e-01 7.19824e-12 1.64925e-09 3 1.659517830625747e+00 1.659517830660727e+00 3.49802e-11 3.74343e-10 ----------------------------------------------------------------------------------------------------- 7 Ta 1 -1.063731935479973e+00 -1.063731935392363e+00 8.76097e-11 3.78274e-10 2 1.892957665873112e+00 1.892957665688247e+00 1.84864e-10 3.84984e-10 3 -1.936716045045580e-01 -1.936716045418958e-01 3.73379e-11 2.54786e-11 ----------------------------------------------------------------------------------------------------- 8 Ta 1 7.848466508218248e-01 7.848466510038535e-01 1.82029e-10 7.93820e-10 2 -2.623180772761239e+00 -2.623180772734031e+00 2.72085e-11 7.29456e-10 3 2.827160578127612e-01 2.827160577927065e-01 2.00547e-11 4.56658e-10 ----------------------------------------------------------------------------------------------------- 9 Ta 1 1.227298440530616e+00 1.227298440462705e+00 6.79112e-11 5.39350e-10 2 -4.923288397527753e-01 -4.923288398622335e-01 1.09458e-10 6.03769e-10 3 1.521142237334294e+00 1.521142237297918e+00 3.63756e-11 6.83040e-11 ----------------------------------------------------------------------------------------------------- 10 Ta 1 8.707412565178264e-02 8.707412561536133e-02 3.64213e-11 7.49015e-10 2 -7.909637394409338e-01 -7.909637393718072e-01 6.91266e-11 3.69406e-10 3 1.549887096195678e+00 1.549887096136705e+00 5.89728e-11 8.41887e-11 ----------------------------------------------------------------------------------------------------- 11 Ta 1 -4.972402129619553e-01 -4.972402130796795e-01 1.17724e-10 3.34375e-10 2 1.124239714509467e+00 1.124239714610491e+00 1.01024e-10 4.88806e-10 3 -9.850317361372960e-01 -9.850317362189140e-01 8.16180e-11 1.54354e-09 ----------------------------------------------------------------------------------------------------- 12 Ta 1 1.343166294443281e+00 1.343166294419785e+00 2.34954e-11 7.00371e-10 2 -7.677722543217487e-01 -7.677722542564566e-01 6.52921e-11 1.23468e-09 3 -2.878393064852442e-01 -2.878393064968878e-01 1.16436e-11 5.68709e-10 ----------------------------------------------------------------------------------------------------- 13 Ta 1 5.714573010722801e-01 5.714573009340814e-01 1.38199e-10 1.04391e-10 2 5.866983865555401e-01 5.866983866705773e-01 1.15037e-10 2.80898e-10 3 3.171233089720485e-01 3.171233089223361e-01 4.97124e-11 1.49156e-09 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -2.184948300931381e+00 -2.184948300925865e+00 5.51514e-12 3.01050e-10 2 -1.847910830512667e+00 -1.847910830495872e+00 1.67941e-11 1.86233e-10 3 2.026493040451379e+00 2.026493040514254e+00 6.28746e-11 9.61403e-10 ----------------------------------------------------------------------------------------------------- 15 Ta 1 -2.200443756640161e-01 -2.200443757338824e-01 6.98664e-11 1.85283e-09 2 1.755964010515029e+00 1.755964010666421e+00 1.51392e-10 1.01848e-09 3 -9.026375992805442e-01 -9.026375993473018e-01 6.67576e-11 1.33016e-10 ----------------------------------------------------------------------------------------------------- 16 Ta 1 -2.545222521921428e-02 -2.545222539134207e-02 1.72128e-10 1.15767e-09 2 -1.352400646300638e+00 -1.352400646296884e+00 3.75433e-12 5.75306e-11 3 -3.891854512357749e-01 -3.891854512586725e-01 2.28976e-11 5.71393e-10 ----------------------------------------------------------------------------------------------------- 17 Ta 1 1.536110058155403e+00 1.536110058086358e+00 6.90450e-11 6.44959e-10 2 9.985264656235013e-01 9.985264655202991e-01 1.03202e-10 4.96917e-10 3 1.123007757844645e+00 1.123007757979793e+00 1.35148e-10 1.70816e-09 ----------------------------------------------------------------------------------------------------- 18 Ta 1 -3.431276039178423e+00 -3.431276039105934e+00 7.24887e-11 2.09059e-10 2 -1.800945211326425e+00 -1.800945211311593e+00 1.48319e-11 5.42600e-10 3 -2.738654856890060e+00 -2.738654856839092e+00 5.09677e-11 2.37705e-10 ----------------------------------------------------------------------------------------------------- 19 Ta 1 -2.544776340030165e+00 -2.544776340223176e+00 1.93011e-10 1.72039e-09 2 -1.814232889060942e+00 -1.814232889135990e+00 7.50473e-11 7.83863e-10 3 -3.614354316311324e-01 -3.614354316183649e-01 1.27675e-11 8.27021e-10 ----------------------------------------------------------------------------------------------------- 20 Ta 1 1.888009111556547e+00 1.888009111530687e+00 2.58606e-11 9.86336e-10 2 1.886009782454170e-01 1.886009783155337e-01 7.01167e-11 4.76182e-10 3 -2.007831004649305e+00 -2.007831004481055e+00 1.68249e-10 4.37679e-10 ----------------------------------------------------------------------------------------------------- 21 Ta 1 1.985235128202119e-02 1.985235111517259e-02 1.66849e-10 1.76055e-09 2 1.145392406785188e+00 1.145392406860336e+00 7.51488e-11 2.30690e-09 3 -5.259025672722905e-01 -5.259025674872356e-01 2.14945e-10 9.97000e-10 ----------------------------------------------------------------------------------------------------- 22 Ta 1 -8.001170369967145e-01 -8.001170372366527e-01 2.39938e-10 3.59055e-10 2 -1.910228626910855e+00 -1.910228627032535e+00 1.21681e-10 7.17514e-10 3 -5.351312189703925e-01 -5.351312187426251e-01 2.27767e-10 1.47502e-10 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -1.157893077544403e+00 -1.157893077755256e+00 2.10853e-10 4.55652e-10 2 1.683186367751346e+00 1.683186367786899e+00 3.55538e-11 1.79610e-09 3 -1.686603825183174e+00 -1.686603825254034e+00 7.08598e-11 6.57708e-10 ----------------------------------------------------------------------------------------------------- 24 Ta 1 4.487994263502646e+00 4.487994263494029e+00 8.61711e-12 9.60667e-10 2 1.749109121108102e+00 1.749109121093211e+00 1.48905e-11 9.75065e-10 3 2.016688903949373e+00 2.016688904058279e+00 1.08907e-10 6.24839e-10 ----------------------------------------------------------------------------------------------------- 25 Ta 1 -5.955045882692077e-03 -5.955045933226980e-03 5.05349e-11 5.82574e-10 2 3.025659837944060e-01 3.025659836390754e-01 1.55331e-10 1.07043e-09 3 4.209065106744685e-01 4.209065106483206e-01 2.61480e-11 4.65768e-10 ----------------------------------------------------------------------------------------------------- 26 Ta 1 -1.142204044493823e-01 -1.142204046890691e-01 2.39687e-10 8.47102e-11 2 -1.360984017324488e+00 -1.360984017142718e+00 1.81770e-10 2.83851e-10 3 3.339999542210910e-01 3.339999542926795e-01 7.15885e-11 2.26882e-10 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -9.236976180309455e-01 -9.236976180020900e-01 2.88555e-11 3.87038e-10 2 -6.806580793945505e-01 -6.806580793441677e-01 5.03828e-11 5.55803e-10 3 4.572062035639378e-01 4.572062035764155e-01 1.24777e-11 1.91488e-09 ----------------------------------------------------------------------------------------------------- 28 Ta 1 2.102606278242214e+00 2.102606278288429e+00 4.62146e-11 4.70000e-10 2 -9.767620182741826e-01 -9.767620182236314e-01 5.05512e-11 2.75059e-10 3 -1.529419226209056e+00 -1.529419226122617e+00 8.64391e-11 1.23484e-09 ----------------------------------------------------------------------------------------------------- 29 Ta 1 1.874428602881993e+00 1.874428603051865e+00 1.69872e-10 5.50017e-10 2 2.463270837771523e+00 2.463270837756335e+00 1.51883e-11 9.45977e-10 3 -4.837362045889735e-01 -4.837362045881068e-01 8.66640e-13 6.73042e-10 ----------------------------------------------------------------------------------------------------- 30 Ta 1 -2.037868479349813e+00 -2.037868479415854e+00 6.60410e-11 9.23998e-10 2 -2.440291822982638e+00 -2.440291823154172e+00 1.71533e-10 6.45660e-10 3 4.139674055316008e-01 4.139674055310059e-01 5.94913e-13 2.93205e-10 ----------------------------------------------------------------------------------------------------- 31 Ta 1 -1.328932965083164e+00 -1.328932965536017e+00 4.52853e-10 8.08194e-10 2 6.806791502221430e-01 6.806791502307811e-01 8.63809e-12 8.73959e-10 3 -6.430170094930945e-01 -6.430170095940517e-01 1.00957e-10 5.47254e-10 ----------------------------------------------------------------------------------------------------- 32 Ta 1 -1.625413274135481e-01 -1.625413272961614e-01 1.17387e-10 6.04359e-10 2 -7.598881016796802e-01 -7.598881016837581e-01 4.07785e-12 9.13512e-10 3 -1.871236498885664e+00 -1.871236498843158e+00 4.25064e-11 1.84397e-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 dicontinuities. Maximum error obtained for particle = 25, direction = 1: |F_model - F_numer| error = ----------------------- = 8.48606e-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 = Cu Ta | a0 = 3.70267871747 | (Configuration in file "config-CuTa.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 1.684535063174409e+00 1.684535063171370e+00 3.03868e-12 6.28108e-10 2 -1.084921665634776e+00 -1.084921665682217e+00 4.74414e-11 2.76975e-10 3 -2.100689252929583e+00 -2.100689252984751e+00 5.51674e-11 2.69457e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 9.372786557753137e-01 9.372786558060513e-01 3.07376e-11 2.89325e-10 2 -4.265109339513936e+00 -4.265109339524800e+00 1.08642e-11 4.24670e-10 3 -2.703957400450105e+00 -2.703957400540605e+00 9.04992e-11 4.27609e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -3.535186612770651e+00 -3.535186612840819e+00 7.01674e-11 3.36692e-10 2 -8.786695412023036e-01 -8.786695411479479e-01 5.43556e-11 6.61548e-10 3 -3.411320485378294e+00 -3.411320485378755e+00 4.60965e-13 6.89275e-10 ----------------------------------------------------------------------------------------------------- 4 Ta 1 -2.958094094384659e+00 -2.958094094426192e+00 4.15330e-11 6.80323e-10 2 4.540182769547325e+00 4.540182769575779e+00 2.84537e-11 3.04778e-09 * 3 -2.986155478486558e+00 -2.986155478467088e+00 1.94698e-11 3.15707e-10 ----------------------------------------------------------------------------------------------------- 5 Ta 1 -2.692347489569095e-02 -2.692347482314902e-02 7.25419e-11 3.04044e-09 * 2 1.686267385850214e+00 1.686267385914366e+00 6.41520e-11 4.76431e-10 3 1.218134827233730e+00 1.218134827225240e+00 8.49032e-12 1.23036e-09 ----------------------------------------------------------------------------------------------------- 6 Ta 1 7.904754503176779e-02 7.904754509098214e-02 5.92143e-11 2.70766e-10 2 -4.350780450260761e+00 -4.350780450322282e+00 6.15215e-11 1.26847e-10 3 -3.063608950461574e+00 -3.063608950425103e+00 3.64704e-11 2.63431e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -2.854071453176333e-01 -2.854071453391044e-01 2.14710e-11 1.94694e-11 2 -4.437148253405028e-02 -4.437148261992269e-02 8.58724e-11 7.22138e-10 3 -4.573433665771806e-01 -4.573433665919869e-01 1.48063e-11 5.64788e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.608330985751307e-01 -2.608330985765473e-01 1.41664e-12 6.48027e-10 2 -5.001141642579505e-01 -5.001141642480351e-01 9.91540e-12 3.13613e-10 3 -5.397711593016313e-01 -5.397711593296479e-01 2.80166e-11 2.06872e-10 ----------------------------------------------------------------------------------------------------- 9 Ta 1 -6.330019582338746e+00 -6.330019582536417e+00 1.97671e-10 2.74565e-10 2 -2.995368693675320e+00 -2.995368693437732e+00 2.37588e-10 1.69695e-09 3 -6.047024353614156e+00 -6.047024353491899e+00 1.22257e-10 6.08857e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 2.511451757343854e+00 2.511451757358685e+00 1.48312e-11 3.46930e-10 2 2.465468013548937e+00 2.465468013454899e+00 9.40377e-11 9.52260e-10 3 -2.165069505939150e+00 -2.165069505927339e+00 1.18114e-11 2.63184e-10 ----------------------------------------------------------------------------------------------------- 11 Ta 1 2.659018224030500e+00 2.659018224048490e+00 1.79901e-11 1.53878e-09 2 2.292197385624757e+00 2.292197385754999e+00 1.30242e-10 6.52244e-10 3 5.958728107339212e+00 5.958728107318670e+00 2.05418e-11 7.47871e-10 ----------------------------------------------------------------------------------------------------- 12 Ta 1 -1.351665198111447e+00 -1.351665197984446e+00 1.27001e-10 4.19984e-10 2 1.176118728379400e+00 1.176118728331696e+00 4.77047e-11 4.80050e-10 3 4.013302737412570e+00 4.013302737416165e+00 3.59446e-12 2.24254e-10 ----------------------------------------------------------------------------------------------------- 13 Ta 1 -4.339704415564081e+00 -4.339704415564055e+00 2.57572e-14 1.32816e-10 2 -4.162020179048463e-01 -4.162020179303296e-01 2.54833e-11 1.98928e-10 3 -6.047653270918703e+00 -6.047653270827172e+00 9.15312e-11 1.89889e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 1.798695403727365e+00 1.798695403761557e+00 3.41918e-11 1.60720e-10 2 2.194402603610976e+00 2.194402603639023e+00 2.80465e-11 1.63431e-10 3 -5.811921079994768e-01 -5.811921080249066e-01 2.54298e-11 7.10145e-11 ----------------------------------------------------------------------------------------------------- 15 Ta 1 5.816511755341205e+00 5.816511755270382e+00 7.08233e-11 1.25834e-10 2 1.718144102045178e+00 1.718144102104099e+00 5.89204e-11 8.99403e-10 3 6.957603397420197e+00 6.957603397427365e+00 7.16760e-12 3.73451e-10 ----------------------------------------------------------------------------------------------------- 16 Ta 1 1.456769433798864e+00 1.456769433771651e+00 2.72129e-11 1.80969e-09 2 6.262729016812560e+00 6.262729016819603e+00 7.04237e-12 3.76750e-09 * 3 -3.350040478350770e+00 -3.350040478373513e+00 2.27427e-11 4.72366e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -3.413203516158604e-01 -3.413203517896020e-01 1.73742e-10 3.48852e-10 2 -4.452059387158880e+00 -4.452059387217152e+00 5.82716e-11 5.99609e-11 3 2.125188061154228e+00 2.125188061078082e+00 7.61462e-11 2.77152e-09 * ----------------------------------------------------------------------------------------------------- 18 Ta 1 4.948542129745003e+00 4.948542129642630e+00 1.02373e-10 1.44259e-10 2 -2.124659404228443e+00 -2.124659404236060e+00 7.61657e-12 1.89646e-10 3 4.636402358318925e+00 4.636402358364204e+00 4.52793e-11 4.20420e-10 ----------------------------------------------------------------------------------------------------- 19 Ta 1 1.980174804097201e+00 1.980174804036727e+00 6.04736e-11 3.81257e-10 2 2.027503644196105e+00 2.027503644164421e+00 3.16844e-11 3.16276e-10 3 -1.090146890218336e+00 -1.090146890262695e+00 4.43583e-11 6.44496e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 5.396088702467989e-02 5.396088706270034e-02 3.80204e-11 5.74511e-10 2 8.768978182436868e-01 8.768978182489551e-01 5.26823e-12 3.94021e-10 3 1.088189803928381e+00 1.088189803970242e+00 4.18605e-11 2.64070e-10 ----------------------------------------------------------------------------------------------------- 21 Ta 1 2.743149738997522e+00 2.743149739104958e+00 1.07436e-10 1.38898e-09 2 -2.539465840010116e+00 -2.539465840022774e+00 1.26583e-11 3.03104e-10 3 4.385844474802730e+00 4.385844475017125e+00 2.14395e-10 4.91562e-10 ----------------------------------------------------------------------------------------------------- 22 Ta 1 6.374907298163788e+00 6.374907298015970e+00 1.47819e-10 1.81558e-10 2 3.628769848783366e-01 3.628769848101505e-01 6.81861e-11 8.39451e-11 3 -5.494539551640994e+00 -5.494539551536333e+00 1.04661e-10 5.14516e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -1.068438584703753e+00 -1.068438584838976e+00 1.35223e-10 1.92976e-10 2 5.174219420884879e-01 5.174219420914854e-01 2.99749e-12 2.37545e-10 3 -7.444080825275153e-01 -7.444080825045721e-01 2.29432e-11 2.38351e-10 ----------------------------------------------------------------------------------------------------- 24 Ta 1 -5.964136107790140e+00 -5.964136107681669e+00 1.08471e-10 6.58233e-10 2 -7.739507894892542e-01 -7.739507894492129e-01 4.00413e-11 5.97024e-10 3 6.061799946987641e+00 6.061799946867121e+00 1.20520e-10 4.60904e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -2.587883804549998e+00 -2.587883804549684e+00 3.13971e-13 1.67253e-10 2 3.588169902919117e+00 3.588169902901170e+00 1.79474e-11 1.57324e-09 3 6.777595015441477e-01 6.777595014923375e-01 5.18101e-11 9.34451e-11 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -3.321776444019924e+00 -3.321776444118324e+00 9.84000e-11 7.54950e-10 2 8.117532126991579e-02 8.117532103158986e-02 2.38326e-10 2.26347e-10 3 1.919190652328983e+00 1.919190652503145e+00 1.74162e-10 5.03198e-10 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -1.890321555636381e+00 -1.890321555569129e+00 6.72518e-11 4.00158e-11 2 -3.596995329897062e-01 -3.596995330632309e-01 7.35246e-11 4.09879e-10 3 -2.164314943525860e-01 -2.164314940803322e-01 2.72254e-10 4.42064e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 1.194370721459570e+00 1.194370721463414e+00 3.84359e-12 7.22987e-10 2 -9.882352370729661e-01 -9.882352370596110e-01 1.33551e-11 4.60328e-10 3 -1.087287920083206e+00 -1.087287920220072e+00 1.36865e-10 6.98297e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -3.157109335760835e-01 -3.157109334888243e-01 8.72592e-11 8.41267e-10 2 -3.713068802024038e+00 -3.713068802158308e+00 1.34270e-10 3.05135e-09 * 3 3.654105539233546e+00 3.654105539195704e+00 3.78417e-11 7.11510e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -3.164677569824407e-01 -3.164677569915220e-01 9.08129e-12 2.80253e-10 2 -5.068969247632626e-01 -5.068969247795898e-01 1.63272e-11 9.02705e-10 3 -6.348364565167407e-01 -6.348364566483499e-01 1.31609e-10 1.30175e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -4.649049914398065e-01 -4.649049915183764e-01 7.85700e-11 2.48576e-10 2 -2.867888447551230e-01 -2.867888446905236e-01 6.45993e-11 4.87535e-10 3 -2.198942523214288e-01 -2.198942522339897e-01 8.74391e-11 2.97401e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.120380734561384e+00 1.120380734728918e+00 1.67534e-10 1.63231e-10 2 4.908064984607376e-01 4.908064986123733e-01 1.51636e-10 7.59326e-10 3 2.451210503637004e-01 2.451210503271642e-01 3.65362e-11 6.57136e-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 dicontinuities. Maximum error obtained for particle = 26, direction = 2: |F_model - F_numer| error = ----------------------- = 2.93594e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.48606e-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: B Comment: The letter grade B was assigned because the normalized error in the computation was 8.48606e-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.