!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 3.614959716796875 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 4.718003470841192e-01 4.718003470758408e-01 8.27843e-12 1.34822e-10 2 1.488333360892455e-01 1.488333359700417e-01 1.19204e-10 2.14118e-10 3 -1.135759051039976e-01 -1.135759051328955e-01 2.88979e-11 1.75162e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.416458518762386e-01 -4.416458518814508e-01 5.21222e-12 3.59899e-11 2 9.249896364114527e-01 9.249896364351922e-01 2.37395e-11 1.46938e-10 3 8.430349008946252e-01 8.430349009495174e-01 5.48922e-11 1.49177e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.175198521247128e-01 2.175198521500842e-01 2.53713e-11 1.95020e-11 2 8.583220624799979e-01 8.583220625621996e-01 8.22017e-11 1.43293e-10 3 1.034844901402327e+00 1.034844901398806e+00 3.52096e-12 3.18897e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 8.806991017084795e-01 8.806991017140368e-01 5.55722e-12 1.56372e-10 2 3.217803666466955e-01 3.217803666867423e-01 4.00469e-11 5.21566e-09 * 3 8.547741252056676e-01 8.547741252101155e-01 4.44789e-12 6.48182e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 3.030852069797650e-01 3.030852070060288e-01 2.62638e-11 7.86776e-11 2 3.227359824953517e-01 3.227359825290746e-01 3.37230e-11 2.59571e-09 * 3 1.386622013755014e-01 1.386622013773938e-01 1.89243e-12 2.75502e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -1.055186583703470e+00 -1.055186583723742e+00 2.02727e-11 1.17322e-10 2 4.786002053037817e-01 4.786002052840693e-01 1.97125e-11 3.61663e-10 3 9.567578311840276e-01 9.567578312216511e-01 3.76236e-11 1.66696e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.536642345543751e+00 1.536642345497748e+00 4.60025e-11 1.49023e-10 2 -2.610318123275081e+00 -2.610318123300959e+00 2.58780e-11 2.43868e-10 3 -3.143877625138460e+00 -3.143877625114441e+00 2.40190e-11 2.30267e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.613089447098842e+00 -2.613089447091001e+00 7.84173e-12 1.77268e-10 2 -7.389915200302082e-01 -7.389915199829010e-01 4.73072e-11 7.41039e-10 3 -5.197258270954953e-01 -5.197258270808828e-01 1.46125e-11 1.94508e-09 * ----------------------------------------------------------------------------------------------------- 9 Cu 1 9.525087699400187e-02 9.525087705694098e-02 6.29391e-11 2.81387e-10 2 -2.324096113095221e+00 -2.324096113156839e+00 6.16174e-11 3.79349e-10 3 -1.945796866123705e+00 -1.945796866246080e+00 1.22375e-10 2.14463e-09 * ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.200866670134940e+00 -1.200866670287916e+00 1.52976e-10 6.25335e-11 2 1.332501695257195e+00 1.332501695347752e+00 9.05571e-11 2.14075e-10 3 -1.790938264074450e+00 -1.790938264063689e+00 1.07612e-11 5.11545e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -4.601738642498878e-01 -4.601738642814044e-01 3.15166e-11 1.40003e-10 2 -2.457595560223723e+00 -2.457595560227630e+00 3.90665e-12 3.41695e-10 3 1.451626419805450e+00 1.451626419861644e+00 5.61939e-11 3.00779e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 2.249753655691101e-01 2.249753656400108e-01 7.09007e-11 4.38876e-10 2 2.322165104430640e+00 2.322165104434424e+00 3.78364e-12 6.30632e-10 3 1.591001018123118e+00 1.591001017979963e+00 1.43154e-10 1.72538e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.093022493563098e+00 -1.093022493557209e+00 5.88907e-12 2.96450e-10 2 -2.583206209221404e+00 -2.583206209222709e+00 1.30473e-12 1.85212e-10 3 -3.888234851293969e+00 -3.888234851353924e+00 5.99547e-11 5.66478e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 1.957765438082451e-01 1.957765437992256e-01 9.01956e-12 1.91166e-09 * 2 8.137523299833644e-01 8.137523300201829e-01 3.68184e-11 2.60343e-10 3 -1.909457380693445e-01 -1.909457380691724e-01 1.72140e-13 3.74388e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 3.596157131467660e+00 3.596157131455950e+00 1.17093e-11 1.71693e-10 2 -7.233154789712566e-01 -7.233154789824209e-01 1.11643e-11 1.25731e-09 3 2.100102514697501e+00 2.100102514697966e+00 4.64961e-13 5.06663e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.087385507693553e+00 1.087385507618628e+00 7.49247e-11 1.12315e-09 2 2.866749695086340e+00 2.866749695113415e+00 2.70743e-11 3.08120e-10 3 1.747644207781156e+00 1.747644207790720e+00 9.56346e-12 6.25878e-09 * ----------------------------------------------------------------------------------------------------- 17 Cu 1 6.012110369909306e-01 6.012110369054883e-01 8.54423e-11 3.49806e-10 2 4.597388661871977e-01 4.597388661127613e-01 7.44365e-11 1.73895e-09 * 3 -4.324952682695570e-01 -4.324952683600543e-01 9.04972e-11 1.03374e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 6.626530189572925e-01 6.626530189469927e-01 1.02998e-11 1.21582e-10 2 5.648144452203462e-01 5.648144451744311e-01 4.59150e-11 3.06368e-10 3 -1.028403619185726e+00 -1.028403619113017e+00 7.27096e-11 1.22131e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 3.415052810273617e-01 3.415052810403308e-01 1.29692e-11 1.24825e-09 2 4.728877043140682e-01 4.728877042324812e-01 8.15870e-11 2.06388e-10 3 -6.077381960271063e-01 -6.077381960635337e-01 3.64274e-11 4.49604e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 5.647971987585508e-01 5.647971987084934e-01 5.00574e-11 1.88477e-10 2 5.440728192474549e-01 5.440728193035017e-01 5.60468e-11 2.38479e-10 3 -4.694557599773875e-01 -4.694557600689050e-01 9.15176e-11 1.24223e-09 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.158975884474327e+00 -2.158975884471587e+00 2.73959e-12 7.51914e-11 2 2.191235639131548e-01 2.191235638884861e-01 2.46687e-11 4.05042e-09 * 3 1.812497571597893e+00 1.812497571667346e+00 6.94524e-11 3.91342e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 7.691597136839593e-01 7.691597136598085e-01 2.41508e-11 1.11072e-10 2 2.394703675629039e+00 2.394703675614109e+00 1.49294e-11 7.36171e-11 3 2.118045432571337e+00 2.118045432591882e+00 2.05449e-11 3.01402e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -8.343877400876383e-01 -8.343877400791772e-01 8.46112e-12 2.58553e-10 2 7.423160526654220e-01 7.423160526523944e-01 1.30276e-11 1.98051e-10 3 -6.173954808933160e-01 -6.173954808579142e-01 3.54018e-11 2.24197e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 1.576222370346495e-01 1.576222371243688e-01 8.97193e-11 1.80538e-10 2 1.197924174068878e-01 1.197924173652557e-01 4.16321e-11 2.16143e-10 3 -1.020551292567657e+00 -1.020551292536051e+00 3.16061e-11 1.68072e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -7.762883289557923e-01 -7.762883289508882e-01 4.90408e-12 2.57807e-10 2 -1.357182117480712e+00 -1.357182117362029e+00 1.18683e-10 3.33374e-10 3 6.206536539218865e-01 6.206536541777599e-01 2.55873e-10 3.64112e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -3.583828464166120e-01 -3.583828462681202e-01 1.48492e-10 1.99668e-10 2 1.985318491824677e+00 1.985318491716806e+00 1.07871e-10 5.24725e-10 3 -1.681481521500064e+00 -1.681481521501241e+00 1.17639e-12 4.00515e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.410633762233211e+00 1.410633762335288e+00 1.02077e-10 1.04914e-09 2 -4.232572723597638e+00 -4.232572723660556e+00 6.29177e-11 2.97111e-10 3 1.440027739055287e+00 1.440027738962573e+00 9.27141e-11 4.40521e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.281453545460789e+00 -1.281453545508457e+00 4.76672e-11 6.39733e-10 2 1.197125988136587e+00 1.197125988168678e+00 3.20908e-11 1.22097e-10 3 -2.508470340549284e-01 -2.508470340464549e-01 8.47350e-12 1.59975e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -8.858909029185161e-01 -8.858909030798022e-01 1.61286e-10 3.67902e-10 2 -1.054546715641169e+00 -1.054546715635273e+00 5.89617e-12 5.07939e-10 3 1.247174243509581e+00 1.247174243598402e+00 8.88210e-11 3.60638e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -6.892665880737365e-01 -6.892665880827371e-01 9.00058e-12 2.78820e-10 2 9.551597187611557e-01 9.551597187299797e-01 3.11760e-11 3.06111e-10 3 -1.349052070053257e+00 -1.349052070068428e+00 1.51705e-11 2.83023e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -3.361445737492223e-02 -3.361445736321861e-02 1.17036e-11 6.14815e-09 * 2 -2.059577224358391e+00 -2.059577224299962e+00 5.84293e-11 4.58525e-10 3 1.200613589377822e+00 1.200613589351099e+00 2.67237e-11 5.39045e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 7.653706767294564e-01 7.653706767313128e-01 1.85640e-12 1.71509e-10 2 9.591762840474993e-02 9.591762838829029e-02 1.64596e-11 6.14365e-09 * 3 -1.069450310747591e-01 -1.069450311270067e-01 5.22476e-11 3.39871e-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 = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 8.00921e-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 = Ta | a0 = 4.140230941772462 | (Configuration in file "config-Ta.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 4.355378111314795e-01 4.355378111279842e-01 3.49537e-12 2.07272e-09 2 1.457813856817267e+00 1.457813856792454e+00 2.48137e-11 3.94840e-11 3 1.153876769924110e+00 1.153876770093808e+00 1.69698e-10 3.80748e-09 ----------------------------------------------------------------------------------------------------- 2 Ta 1 1.073129926963082e-01 1.073129926864054e-01 9.90287e-12 9.74500e-11 2 -2.189541850649407e-01 -2.189541848433937e-01 2.21547e-10 4.43748e-10 3 8.852020695176760e-01 8.852020695390406e-01 2.13646e-11 5.75202e-09 * ----------------------------------------------------------------------------------------------------- 3 Ta 1 1.042873809064159e+00 1.042873809091163e+00 2.70040e-11 3.93200e-10 2 9.181262312719353e-01 9.181262311320566e-01 1.39879e-10 3.92177e-09 3 7.427716261285984e-01 7.427716262638406e-01 1.35242e-10 5.17988e-09 * ----------------------------------------------------------------------------------------------------- 4 Ta 1 1.094584148849381e+00 1.094584148866896e+00 1.75153e-11 4.68667e-10 2 1.227414112718210e+00 1.227414112814767e+00 9.65570e-11 3.11023e-10 3 -1.816008313306336e+00 -1.816008313256699e+00 4.96372e-11 7.89252e-10 ----------------------------------------------------------------------------------------------------- 5 Ta 1 -5.308334714613647e-01 -5.308334713230644e-01 1.38300e-10 8.86974e-11 2 2.193365151980446e+00 2.193365152180430e+00 1.99984e-10 7.06247e-10 3 2.052835081975503e+00 2.052835081961473e+00 1.40297e-11 2.92013e-10 ----------------------------------------------------------------------------------------------------- 6 Ta 1 -1.573623384204774e+00 -1.573623384287684e+00 8.29092e-11 8.46849e-10 2 -5.304084064339381e-01 -5.304084064463161e-01 1.23781e-11 4.45942e-09 3 1.659517830625749e+00 1.659517830612611e+00 1.31379e-11 6.15011e-10 ----------------------------------------------------------------------------------------------------- 7 Ta 1 -1.063731935479966e+00 -1.063731935422810e+00 5.71558e-11 2.69353e-10 2 1.892957665873108e+00 1.892957665845952e+00 2.71552e-11 2.35177e-10 3 -1.936716045045752e-01 -1.936716044524278e-01 5.21473e-11 1.66933e-10 ----------------------------------------------------------------------------------------------------- 8 Ta 1 7.848466508218148e-01 7.848466509376474e-01 1.15833e-10 4.58115e-09 * 2 -2.623180772761265e+00 -2.623180773040169e+00 2.78904e-10 3.66851e-10 3 2.827160578127326e-01 2.827160579180982e-01 1.05366e-10 4.69725e-10 ----------------------------------------------------------------------------------------------------- 9 Ta 1 1.227298440530593e+00 1.227298440464565e+00 6.60272e-11 6.17123e-10 2 -4.923288397527957e-01 -4.923288398176395e-01 6.48439e-11 2.42799e-09 3 1.521142237334293e+00 1.521142237337338e+00 3.04468e-12 3.89621e-09 ----------------------------------------------------------------------------------------------------- 10 Ta 1 8.707412565178414e-02 8.707412550758034e-02 1.44204e-10 8.10906e-10 2 -7.909637394408999e-01 -7.909637393733044e-01 6.75955e-11 2.36928e-10 3 1.549887096195664e+00 1.549887096151345e+00 4.43192e-11 4.34556e-09 ----------------------------------------------------------------------------------------------------- 11 Ta 1 -4.972402129619380e-01 -4.972402130289578e-01 6.70197e-11 6.37955e-10 2 1.124239714509443e+00 1.124239714499676e+00 9.76685e-12 2.87999e-10 3 -9.850317361372899e-01 -9.850317362034460e-01 6.61561e-11 1.18889e-09 ----------------------------------------------------------------------------------------------------- 12 Ta 1 1.343166294443262e+00 1.343166294412013e+00 3.12490e-11 4.74211e-10 2 -7.677722543217198e-01 -7.677722543306056e-01 8.88578e-12 2.66479e-10 3 -2.878393064852452e-01 -2.878393064330363e-01 5.22089e-11 5.37663e-10 ----------------------------------------------------------------------------------------------------- 13 Ta 1 5.714573010722953e-01 5.714573009682458e-01 1.04050e-10 1.19812e-09 2 5.866983865555172e-01 5.866983866074709e-01 5.19537e-11 2.76172e-10 3 3.171233089720487e-01 3.171233091030820e-01 1.31033e-10 2.00857e-09 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -2.184948300931382e+00 -2.184948300876074e+00 5.53082e-11 2.44452e-10 2 -1.847910830512671e+00 -1.847910830554227e+00 4.15556e-11 1.91952e-09 3 2.026493040451377e+00 2.026493040462132e+00 1.07545e-11 2.31095e-11 ----------------------------------------------------------------------------------------------------- 15 Ta 1 -2.200443756639771e-01 -2.200443759181652e-01 2.54188e-10 6.41302e-10 2 1.755964010515044e+00 1.755964010412079e+00 1.02964e-10 3.26748e-09 3 -9.026375992805762e-01 -9.026375992027282e-01 7.78480e-11 5.95475e-10 ----------------------------------------------------------------------------------------------------- 16 Ta 1 -2.545222521922661e-02 -2.545222519884420e-02 2.03824e-11 3.87166e-10 2 -1.352400646300621e+00 -1.352400646091503e+00 2.09118e-10 2.46787e-09 3 -3.891854512357791e-01 -3.891854513097329e-01 7.39538e-11 1.31598e-09 ----------------------------------------------------------------------------------------------------- 17 Ta 1 1.536110058155407e+00 1.536110058141534e+00 1.38729e-11 8.66243e-11 2 9.985264656235158e-01 9.985264655258954e-01 9.76204e-11 1.57973e-09 3 1.123007757844633e+00 1.123007757860167e+00 1.55334e-11 1.02572e-09 ----------------------------------------------------------------------------------------------------- 18 Ta 1 -3.431276039178437e+00 -3.431276039002494e+00 1.75944e-10 3.76093e-10 2 -1.800945211326465e+00 -1.800945211291051e+00 3.54132e-11 8.05442e-10 3 -2.738654856890049e+00 -2.738654856793838e+00 9.62106e-11 3.69590e-09 ----------------------------------------------------------------------------------------------------- 19 Ta 1 -2.544776340030145e+00 -2.544776339982253e+00 4.78924e-11 7.51096e-10 2 -1.814232889060925e+00 -1.814232889040834e+00 2.00906e-11 4.47727e-09 3 -3.614354316311381e-01 -3.614354316993161e-01 6.81780e-11 1.05990e-09 ----------------------------------------------------------------------------------------------------- 20 Ta 1 1.888009111556550e+00 1.888009111552772e+00 3.77764e-12 4.71973e-10 2 1.886009782454127e-01 1.886009782340224e-01 1.13902e-11 3.91476e-10 3 -2.007831004649314e+00 -2.007831004502625e+00 1.46689e-10 1.76472e-09 ----------------------------------------------------------------------------------------------------- 21 Ta 1 1.985235128199977e-02 1.985235136316992e-02 8.11701e-11 5.83265e-11 2 1.145392406785183e+00 1.145392406680221e+00 1.04962e-10 8.00362e-10 3 -5.259025672722769e-01 -5.259025672782169e-01 5.94003e-12 3.04834e-10 ----------------------------------------------------------------------------------------------------- 22 Ta 1 -8.001170369966997e-01 -8.001170370932780e-01 9.65783e-11 2.49555e-10 2 -1.910228626910896e+00 -1.910228627253174e+00 3.42279e-10 1.32884e-09 3 -5.351312189704043e-01 -5.351312188734667e-01 9.69376e-11 1.03291e-09 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -1.157893077544396e+00 -1.157893077246704e+00 2.97691e-10 1.46528e-09 2 1.683186367751332e+00 1.683186367509782e+00 2.41550e-10 7.59642e-10 3 -1.686603825183170e+00 -1.686603825117406e+00 6.57645e-11 7.55865e-09 * ----------------------------------------------------------------------------------------------------- 24 Ta 1 4.487994263502617e+00 4.487994263436572e+00 6.60449e-11 6.64337e-09 * 2 1.749109121108087e+00 1.749109121180487e+00 7.24001e-11 6.95035e-11 3 2.016688903949367e+00 2.016688903966397e+00 1.70299e-11 3.86382e-10 ----------------------------------------------------------------------------------------------------- 25 Ta 1 -5.955045882714249e-03 -5.955045918632731e-03 3.59185e-11 4.47857e-10 2 3.025659837944013e-01 3.025659836331003e-01 1.61301e-10 3.11199e-09 3 4.209065106744786e-01 4.209065105924761e-01 8.20025e-11 3.45310e-10 ----------------------------------------------------------------------------------------------------- 26 Ta 1 -1.142204044493824e-01 -1.142204041874580e-01 2.61924e-10 4.00368e-09 2 -1.360984017324470e+00 -1.360984017242086e+00 8.23841e-11 2.70801e-10 3 3.339999542210850e-01 3.339999542429702e-01 2.18852e-11 8.44246e-10 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -9.236976180309999e-01 -9.236976180362371e-01 5.23714e-12 6.29813e-10 2 -6.806580793945182e-01 -6.806580794004572e-01 5.93903e-12 4.55269e-10 3 4.572062035639790e-01 4.572062035968938e-01 3.29148e-11 1.50006e-09 ----------------------------------------------------------------------------------------------------- 28 Ta 1 2.102606278242247e+00 2.102606278079794e+00 1.62452e-10 2.34468e-10 2 -9.767620182742131e-01 -9.767620183047306e-01 3.05176e-11 4.13622e-10 3 -1.529419226209063e+00 -1.529419226232292e+00 2.32294e-11 9.65817e-10 ----------------------------------------------------------------------------------------------------- 29 Ta 1 1.874428602881999e+00 1.874428602750253e+00 1.31746e-10 3.75327e-10 2 2.463270837771547e+00 2.463270837655663e+00 1.15884e-10 1.03400e-09 3 -4.837362045889958e-01 -4.837362045899822e-01 9.86433e-13 1.33442e-10 ----------------------------------------------------------------------------------------------------- 30 Ta 1 -2.037868479349800e+00 -2.037868479162733e+00 1.87067e-10 1.79118e-10 2 -2.440291822982608e+00 -2.440291823019987e+00 3.73790e-11 1.08621e-09 3 4.139674055316156e-01 4.139674053881813e-01 1.43434e-10 2.13683e-10 ----------------------------------------------------------------------------------------------------- 31 Ta 1 -1.328932965083149e+00 -1.328932965256763e+00 1.73614e-10 2.31718e-10 2 6.806791502221609e-01 6.806791501912203e-01 3.09406e-11 6.90948e-10 3 -6.430170094930512e-01 -6.430170094418716e-01 5.11796e-11 5.23389e-10 ----------------------------------------------------------------------------------------------------- 32 Ta 1 -1.625413274135409e-01 -1.625413273940681e-01 1.94728e-11 8.94427e-10 2 -7.598881016796641e-01 -7.598881016852100e-01 5.54590e-12 1.77044e-10 3 -1.871236498885648e+00 -1.871236498863738e+00 2.19098e-11 2.76708e-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 = 25, direction = 1: |F_model - F_numer| error = ----------------------- = 6.03160e-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 = 3.8531991272865707 | (Configuration in file "config-CuTa.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 -2.952618426895499e+00 -2.952618426801423e+00 9.40754e-11 3.12196e-10 2 -1.243844289152166e+00 -1.243844289206004e+00 5.38383e-11 3.95835e-10 3 -4.055009722230698e+00 -4.055009722236962e+00 6.26343e-12 1.56881e-10 ----------------------------------------------------------------------------------------------------- 2 Ta 1 5.279095594429467e+00 5.279095594507647e+00 7.81801e-11 4.45609e-08 * 2 -7.071077740569345e+00 -7.071077740541170e+00 2.81748e-11 3.87586e-09 * 3 -5.682955651642737e+00 -5.682955651870512e+00 2.27775e-10 3.97461e-10 ----------------------------------------------------------------------------------------------------- 3 Ta 1 3.537601844371502e+00 3.537601844252745e+00 1.18757e-10 7.96206e-10 2 -2.064912443184329e+00 -2.064912443289294e+00 1.04965e-10 3.94523e-10 3 4.808384226505663e+00 4.808384226886893e+00 3.81230e-10 1.91534e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -1.401322258516296e+00 -1.401322258485109e+00 3.11864e-11 2.37888e-10 2 2.032678577825275e+00 2.032678577805527e+00 1.97482e-11 5.51168e-10 3 1.474902411374521e+00 1.474902411292351e+00 8.21698e-11 6.12008e-10 ----------------------------------------------------------------------------------------------------- 5 Ta 1 1.175015025860055e+00 1.175015025690554e+00 1.69502e-10 5.85145e-10 2 1.869085430102833e+00 1.869085430079464e+00 2.33691e-11 1.99946e-10 3 3.320147279818569e-02 3.320147280645633e-02 8.27063e-12 5.74490e-10 ----------------------------------------------------------------------------------------------------- 6 Ta 1 -2.284713231283265e+00 -2.284713231426565e+00 1.43301e-10 1.82139e-09 2 4.366371517438858e-01 4.366371516114018e-01 1.32484e-10 2.91468e-10 3 1.809413723632510e+00 1.809413723568297e+00 6.42137e-11 4.57307e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -1.138033651862200e+00 -1.138033651909994e+00 4.77938e-11 3.86842e-11 2 8.628818082660547e-01 8.628818083212452e-01 5.51905e-11 1.00930e-09 3 1.415383062774501e-01 1.415383062783167e-01 8.66640e-13 4.11093e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 3.189942286267143e+00 3.189942286287408e+00 2.02647e-11 5.33647e-10 2 -1.498145890761412e+00 -1.498145890784472e+00 2.30602e-11 7.67404e-11 3 2.038495714027883e+00 2.038495714033815e+00 5.93214e-12 6.00259e-09 * ----------------------------------------------------------------------------------------------------- 9 Cu 1 -6.879837538743359e+00 -6.879837538097234e+00 6.46126e-10 2.63500e-09 2 5.051072997221874e+00 5.051072996941313e+00 2.80560e-10 2.95496e-08 * 3 -1.258152348670914e+00 -1.258152348583852e+00 8.70624e-11 2.78509e-08 * ----------------------------------------------------------------------------------------------------- 10 Cu 1 4.307923381983810e-01 4.307923382274770e-01 2.90960e-11 7.74564e-10 2 -6.806206861154258e-01 -6.806206861217985e-01 6.37268e-12 2.91531e-10 3 3.293494823562867e-01 3.293494823458006e-01 1.04862e-11 4.50057e-10 ----------------------------------------------------------------------------------------------------- 11 Ta 1 -1.482480296656173e+00 -1.482480296603373e+00 5.28000e-11 6.68486e-10 2 3.253850830258565e+00 3.253850830153915e+00 1.04650e-10 3.72568e-09 * 3 6.350449164526922e+00 6.350449164530788e+00 3.86624e-12 6.78351e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 4.851875586666288e-01 4.851875587243655e-01 5.77367e-11 1.29807e-10 2 1.085460541078168e-01 1.085460541176965e-01 9.87969e-12 4.79746e-10 3 -3.211511552872786e-01 -3.211511553172871e-01 3.00085e-11 2.04277e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 2.902055256504313e+00 2.902055256380221e+00 1.24092e-10 2.53371e-10 2 9.552415997796319e-01 9.552415998000309e-01 2.03990e-11 2.65362e-10 3 -1.564119164965118e+00 -1.564119164942122e+00 2.29969e-11 6.87914e-11 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -1.052606940582528e+00 -1.052606940726696e+00 1.44168e-10 1.62070e-09 2 -2.261651829424702e+00 -2.261651829559285e+00 1.34583e-10 2.99706e-10 3 2.600183488795353e+00 2.600183488774840e+00 2.05129e-11 9.57907e-10 ----------------------------------------------------------------------------------------------------- 15 Ta 1 -1.926425101627406e+00 -1.926425101603160e+00 2.42457e-11 3.13027e-10 2 1.765163903522968e+00 1.765163903559143e+00 3.61755e-11 3.52843e-10 3 -2.692984610875850e+00 -2.692984610773252e+00 1.02597e-10 1.61110e-09 ----------------------------------------------------------------------------------------------------- 16 Cu 1 3.278748756827961e+00 3.278748756904095e+00 7.61342e-11 1.70687e-10 2 1.223150171753482e+00 1.223150171631657e+00 1.21825e-10 5.61574e-10 3 -1.583452560295570e+00 -1.583452560246666e+00 4.89049e-11 4.89210e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.259430342846146e+00 -1.259430342796690e+00 4.94556e-11 2.17995e-10 2 -1.982642453525914e+00 -1.982642453385341e+00 1.40573e-10 2.44034e-10 3 5.754465435536147e-01 5.754465435025955e-01 5.10192e-11 2.83389e-10 ----------------------------------------------------------------------------------------------------- 18 Ta 1 1.125367278256626e+00 1.125367278190651e+00 6.59752e-11 5.08221e-10 2 3.823261730879099e+00 3.823261730757624e+00 1.21475e-10 4.28192e-09 * 3 -2.651759388277880e+00 -2.651759388335257e+00 5.73772e-11 3.17553e-10 ----------------------------------------------------------------------------------------------------- 19 Ta 1 -1.916211246967408e+00 -1.916211246833661e+00 1.33747e-10 1.87882e-09 2 -2.969632806985287e+00 -2.969632806852455e+00 1.32832e-10 6.94294e-10 3 1.695306255128213e+00 1.695306255163848e+00 3.56357e-11 8.27182e-09 * ----------------------------------------------------------------------------------------------------- 20 Cu 1 -8.581248738072531e-02 -8.581248738598057e-02 5.25527e-12 1.32417e-10 2 8.655221969124919e-01 8.655221970152711e-01 1.02779e-10 1.78845e-10 3 5.439854166822750e-01 5.439854166982150e-01 1.59400e-11 2.19934e-08 * ----------------------------------------------------------------------------------------------------- 21 Ta 1 2.369502013912753e+00 2.369502013926823e+00 1.40692e-11 6.42084e-10 2 -3.144134549111889e+00 -3.144134549060133e+00 5.17559e-11 3.88511e-10 3 -2.930357948844287e+00 -2.930357948688962e+00 1.55326e-10 3.03797e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -2.934155658469003e-01 -2.934155658617120e-01 1.48117e-11 2.48999e-10 2 -9.451247745784561e-01 -9.451247745533520e-01 2.51041e-11 2.51100e-10 3 9.961742316342221e-01 9.961742316454528e-01 1.12307e-11 3.35277e-10 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -3.097607116520861e+00 -3.097607116472087e+00 4.87734e-11 1.71072e-09 2 1.545048204067269e+00 1.545048204050749e+00 1.65203e-11 4.40545e-10 3 -1.845419110661779e+00 -1.845419110645937e+00 1.58413e-11 5.01696e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 3.368929952613886e+00 3.368929952493290e+00 1.20596e-10 2.64194e-10 2 5.518068930590828e+00 5.518068930558921e+00 3.19069e-11 2.92415e-10 3 2.805139004963085e+00 2.805139004976892e+00 1.38067e-11 9.52158e-11 ----------------------------------------------------------------------------------------------------- 25 Ta 1 -7.647860834540147e-02 -7.647860839858518e-02 5.31837e-11 1.25506e-10 2 -1.267999429973935e+00 -1.267999429913236e+00 6.06988e-11 3.49384e-10 3 4.497100951308440e-01 4.497100952488414e-01 1.17997e-10 2.92329e-08 * ----------------------------------------------------------------------------------------------------- 26 Ta 1 -1.744624033894655e+00 -1.744624033978717e+00 8.40623e-11 3.44747e-10 2 1.655804628836000e+00 1.655804629096376e+00 2.60376e-10 4.76422e-10 3 1.342015373542868e+00 1.342015373497806e+00 4.50626e-11 1.92296e-09 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -1.328736074652480e+00 -1.328736074693647e+00 4.11671e-11 2.04291e-10 2 -2.271829528364128e+00 -2.271829528488372e+00 1.24245e-10 9.99325e-10 3 9.915068713328263e-01 9.915068712152806e-01 1.17546e-10 6.25044e-10 ----------------------------------------------------------------------------------------------------- 28 Ta 1 1.649755872584015e+00 1.649755872535301e+00 4.87146e-11 2.17694e-10 2 -1.180165547385098e+00 -1.180165547383350e+00 1.74794e-12 1.11864e-10 3 -1.705651827328275e+00 -1.705651827312292e+00 1.59834e-11 2.67953e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 1.755508604891005e+00 1.755508604997519e+00 1.06514e-10 9.03238e-10 2 -1.370732568082331e+00 -1.370732568284251e+00 2.01920e-10 2.51464e-10 3 1.632234315508523e-01 1.632234317213769e-01 1.70525e-10 1.48505e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -1.214029297260437e+00 -1.214029297028985e+00 2.31452e-10 6.73632e-10 2 -1.209695511657237e+00 -1.209695511671012e+00 1.37745e-11 2.04254e-09 3 -8.431920217259942e-01 -8.431920215361239e-01 1.89870e-10 1.27679e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -1.110424933378803e+00 -1.110424933261039e+00 1.17764e-10 5.28457e-10 2 -3.937271316506816e-01 -3.937271317693815e-01 1.18700e-10 3.98571e-10 3 -1.497483917127192e+00 -1.497483917130615e+00 3.42326e-12 2.90797e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 6.973047698768039e-01 6.973047699438457e-01 6.70418e-11 4.48657e-11 2 5.899229646542611e-01 5.899229646612245e-01 6.96343e-12 1.12931e-10 3 -5.167357858800015e-01 -5.167357859513502e-01 7.13487e-11 8.79668e-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 = 3: |F_model - F_numer| error = ----------------------- = 1.04473e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 6.03160e-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 6.03160e-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.