!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EMT_Asap_MetalGlass_BaileySchiotzJacobsen_2004_CuMg__MO_228059236215_001 Supported species : Cu Mg 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 = 3.587871551513672 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 1.334808982041668e-02 1.334808981719925e-02 3.21743e-12 2.57629e-11 2 -1.675861761715988e+00 -1.675861761719508e+00 3.51963e-12 1.64255e-10 * 3 -1.837615617019867e+00 -1.837615617021692e+00 1.82454e-12 2.75222e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -2.131351539851023e+00 -2.131351539854121e+00 3.09841e-12 2.33329e-11 2 2.072670384870919e+00 2.072670384873619e+00 2.70006e-12 4.94014e-11 3 3.565936232573416e-01 3.565936232541443e-01 3.19733e-12 1.72750e-10 * ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.042586804910734e+00 1.042586804910401e+00 3.33289e-13 6.63025e-12 2 -3.822104191602114e-01 -3.822104191598693e-01 3.42060e-13 1.80215e-11 3 -4.580197465439115e-01 -4.580197465461495e-01 2.23793e-12 6.02007e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 2.897725065957192e-01 2.897725065853334e-01 1.03858e-11 1.49585e-10 * 2 2.272586419256450e+00 2.272586419254921e+00 1.52900e-12 1.11076e-11 3 1.914773785466031e+00 1.914773785467280e+00 1.24833e-12 4.33376e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 1.555837817231970e+00 1.555837817230787e+00 1.18372e-12 1.54017e-11 2 -1.928610447518261e+00 -1.928610447512665e+00 5.59663e-12 6.43261e-11 3 5.761620920782988e-01 5.761620920778329e-01 4.65961e-13 2.97233e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -1.812571782626448e-01 -1.812571782691441e-01 6.49936e-12 4.59587e-11 2 6.925042182964527e-01 6.925042182979234e-01 1.47071e-12 4.75342e-12 3 4.237729560786731e-01 4.237729560795983e-01 9.25149e-13 9.17436e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 5.752143218618120e-01 5.752143218619902e-01 1.78191e-13 1.77783e-11 2 -3.151293311571354e+00 -3.151293311568840e+00 2.51443e-12 9.32276e-12 3 -3.611238214784215e+00 -3.611238214783139e+00 1.07603e-12 5.04348e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -1.192610267693304e+00 -1.192610267695021e+00 1.71685e-12 4.17253e-11 2 -5.584836493680136e-01 -5.584836493688855e-01 8.71858e-13 1.47276e-11 3 -8.065450311008869e-01 -8.065450310995477e-01 1.33926e-12 3.81146e-11 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -8.943716135149279e-02 -8.943716135018535e-02 1.30744e-12 3.93671e-11 2 -3.976065349595546e-01 -3.976065349585257e-01 1.02895e-12 2.64788e-11 3 -3.019802942897515e-01 -3.019802942870359e-01 2.71561e-12 2.08656e-11 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.118266321605804e+00 -1.118266321611478e+00 5.67413e-12 2.12885e-11 2 9.499812379655382e-01 9.499812379670258e-01 1.48759e-12 5.13878e-12 3 -1.433121573161865e+00 -1.433121573165002e+00 3.13727e-12 7.02505e-12 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.095293135162025e+00 -1.095293135164298e+00 2.27218e-12 1.16307e-11 2 -1.515841876520274e+00 -1.515841876520125e+00 1.49214e-13 4.59799e-11 3 1.713891989918775e+00 1.713891989931406e+00 1.26306e-11 2.03644e-11 ----------------------------------------------------------------------------------------------------- 12 Cu 1 3.476788629675704e-01 3.476788629711796e-01 3.60917e-12 3.09504e-11 2 4.914606544138097e-01 4.914606544129371e-01 8.72580e-13 2.60197e-12 3 -2.968892752910244e-01 -2.968892752876479e-01 3.37652e-12 3.00020e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.998784848927627e+00 -1.998784848927564e+00 6.35048e-14 6.76090e-11 2 -3.368917295167437e+00 -3.368917295166465e+00 9.72111e-13 2.39266e-11 3 -4.241382066105815e+00 -4.241382066102921e+00 2.89369e-12 6.36735e-12 ----------------------------------------------------------------------------------------------------- 14 Cu 1 1.254637560001521e+00 1.254637559999044e+00 2.47757e-12 6.27964e-12 2 2.551840306088117e+00 2.551840306092597e+00 4.47997e-12 1.59637e-11 3 -1.534897640564230e+00 -1.534897640560922e+00 3.30802e-12 2.84581e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 3.618465083202216e+00 3.618465083210170e+00 7.95453e-12 3.50351e-11 2 -4.225746366069490e+00 -4.225746366076399e+00 6.90914e-12 1.79066e-11 3 5.503151174302100e-01 5.503151174295559e-01 6.54143e-13 2.91193e-11 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -2.354481302841218e-01 -2.354481302842751e-01 1.53266e-13 9.96897e-13 2 3.358750764910265e+00 3.358750764912256e+00 1.99041e-12 3.09814e-11 3 1.963565004864069e+00 1.963565004866084e+00 2.01505e-12 8.95994e-12 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -4.121222083015272e-01 -4.121222082991951e-01 2.33213e-12 4.71462e-11 2 -2.674778839545059e-01 -2.674778839558251e-01 1.31911e-12 1.65714e-10 * 3 -5.410662545396199e-01 -5.410662545427348e-01 3.11495e-12 1.24464e-11 ----------------------------------------------------------------------------------------------------- 18 Cu 1 4.992606378619454e-01 4.992606378627839e-01 8.38551e-13 2.37138e-11 2 1.144584108028369e+00 1.144584108028401e+00 3.21965e-14 3.60512e-11 3 7.047341397696775e-01 7.047341397738962e-01 4.21874e-12 5.46476e-11 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.167056518260658e+00 1.167056518268131e+00 7.47313e-12 1.24210e-11 2 -4.483051139446711e-01 -4.483051139399136e-01 4.75747e-12 4.02609e-11 3 -1.910725907047039e-01 -1.910725907059551e-01 1.25119e-12 2.83839e-11 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -3.314986619317796e-01 -3.314986619301081e-01 1.67150e-12 5.42861e-11 2 1.408082007993994e+00 1.408082007992120e+00 1.87383e-12 9.15312e-12 3 7.963097336225002e-02 7.963097336155467e-02 6.95347e-13 5.19802e-11 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.637667097559336e+00 -1.637667097565000e+00 5.66369e-12 4.05254e-11 2 -1.797792760434246e-01 -1.797792760401823e-01 3.24230e-12 1.69233e-11 3 1.056156008892734e+00 1.056156008891035e+00 1.69886e-12 2.57749e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.053243783304702e+00 1.053243783300672e+00 4.03078e-12 1.29012e-11 2 3.243102195462726e+00 3.243102195459277e+00 3.44924e-12 2.48122e-11 3 3.057746542675212e+00 3.057746542672757e+00 2.45448e-12 1.62435e-11 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -4.161234856829875e-01 -4.161234856820881e-01 8.99447e-13 1.29675e-11 2 3.626390118062617e-01 3.626390118034171e-01 2.84456e-12 1.08705e-11 3 -3.695615873250625e-01 -3.695615873219005e-01 3.16197e-12 2.10082e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 3.236882525254326e-02 3.236882524701185e-02 5.53141e-12 2.90599e-11 2 4.176190676116390e-01 4.176190676125767e-01 9.37750e-13 2.46280e-11 3 -7.066638912270710e-01 -7.066638912242676e-01 2.80331e-12 2.30019e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -3.271701156243380e-01 -3.271701156242408e-01 9.72000e-14 3.50220e-13 2 -1.405479869816636e+00 -1.405479869809329e+00 7.30638e-12 7.17417e-11 3 -7.980378404234348e-02 -7.980378403442925e-02 7.91422e-12 1.45290e-11 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -8.062402637708088e-01 -8.062402637740740e-01 3.26517e-12 2.65661e-11 2 1.148450601416522e+00 1.148450601417893e+00 1.37046e-12 2.53599e-11 3 -1.174118245076675e+00 -1.174118245076205e+00 4.70290e-13 3.68863e-11 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.802285356177007e+00 1.802285356178839e+00 1.83209e-12 4.30682e-11 2 -3.849229341267884e+00 -3.849229341272202e+00 4.31788e-12 1.49796e-11 3 7.159696033299462e-01 7.159696033379733e-01 8.02713e-12 1.50572e-11 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -2.164084276805308e+00 -2.164084276807968e+00 2.65965e-12 2.27933e-11 2 2.213419427423901e+00 2.213419427423114e+00 7.86926e-13 9.76907e-12 3 2.823477864724598e-02 2.823477864679919e-02 4.46792e-13 5.90420e-12 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.838914512898846e+00 -1.838914512898518e+00 3.27072e-13 1.13709e-11 2 -1.317468032029834e+00 -1.317468032026431e+00 3.40283e-12 5.61484e-12 3 4.100393315467134e-01 4.100393315477633e-01 1.04988e-12 3.22019e-11 ----------------------------------------------------------------------------------------------------- 30 Cu 1 6.028333681671517e-01 6.028333681669232e-01 2.28484e-13 3.81601e-11 2 2.961986452707623e+00 2.961986452707367e+00 2.55795e-13 6.97202e-11 3 1.782991215947681e+00 1.782991215946287e+00 1.39355e-12 3.87614e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.217855901305845e+00 1.217855901297870e+00 7.97540e-12 3.91229e-11 2 -1.457301288609955e+00 -1.457301288608830e+00 1.12510e-12 3.48781e-11 3 1.662307631234107e+00 1.662307631231255e+00 2.85194e-12 2.10385e-11 ----------------------------------------------------------------------------------------------------- 32 Cu 1 9.038237687911599e-01 9.038237687895422e-01 1.61771e-12 2.87383e-11 2 8.399356094649073e-01 8.399356094728385e-01 7.93121e-12 8.77354e-12 3 5.870910172780770e-01 5.870910172750322e-01 3.04479e-12 1.14424e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 1, direction = 1: |F_model - F_numer| error = ----------------------- = 2.41040e-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 = Mg | a0 = 4.50245475769043 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 3.457922293898474e-01 3.457922293907307e-01 8.83293e-13 2.77913e-11 2 3.793518548407154e-01 3.793518548437408e-01 3.02547e-12 3.28589e-11 3 3.191043395801202e-01 3.191043395791565e-01 9.63674e-13 1.13846e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 2.253699335188030e-01 2.253699335171373e-01 1.66570e-12 5.03435e-11 2 -1.660763060438469e-01 -1.660763060456114e-01 1.76451e-12 4.35137e-11 3 -1.888009077924047e-01 -1.888009077883129e-01 4.09178e-12 1.15689e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -7.106417190873474e-01 -7.106417190888460e-01 1.49858e-12 1.87226e-10 * 2 -5.794888975092960e-01 -5.794888975243019e-01 1.50059e-11 7.41870e-11 3 2.663047974071361e-03 2.663047969993196e-03 4.07816e-12 2.96858e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -2.239820686410655e-02 -2.239820687072311e-02 6.61656e-12 1.65085e-11 2 -1.411368571376758e-01 -1.411368571356865e-01 1.98933e-12 6.87478e-13 3 2.205925694644322e-01 2.205925694638993e-01 5.32963e-13 5.51696e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 2.810183241266539e-02 2.810183241138671e-02 1.27868e-12 8.34218e-11 2 2.041766706552520e-01 2.041766706561331e-01 8.81156e-13 5.18705e-12 3 1.484667185469951e-01 1.484667185450856e-01 1.90956e-12 1.31823e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 -2.944491390473362e-01 -2.944491390477303e-01 3.94185e-13 1.62833e-11 2 1.407338803020406e-01 1.407338803016690e-01 3.71647e-13 3.41457e-11 3 1.609560212048943e-01 1.609560212056516e-01 7.57366e-13 1.10581e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 8.890795953719091e-01 8.890795953718766e-01 3.24185e-14 6.29734e-11 2 -3.291167264744769e-01 -3.291167264757182e-01 1.24123e-12 1.27363e-11 3 -7.886238837489977e-01 -7.886238837488240e-01 1.73750e-13 5.58220e-12 ----------------------------------------------------------------------------------------------------- 8 Mg 1 4.361262373099364e-01 4.361262373120636e-01 2.12719e-12 2.62020e-11 2 1.123097446369000e+00 1.123097446358156e+00 1.08435e-11 3.57825e-11 3 -3.701221606112629e-01 -3.701221606059790e-01 5.28388e-12 2.98217e-10 * ----------------------------------------------------------------------------------------------------- 9 Mg 1 -2.826523849608481e-01 -2.826523849651993e-01 4.35119e-12 3.70388e-11 2 -1.201073639745493e+00 -1.201073639745123e+00 3.70370e-13 2.28273e-11 3 -9.091717536966503e-01 -9.091717536961608e-01 4.89497e-13 1.36913e-10 ----------------------------------------------------------------------------------------------------- 10 Mg 1 6.010618059390320e-01 6.010618059485646e-01 9.53260e-12 8.13400e-11 2 2.156737854691155e-01 2.156737854666232e-01 2.49228e-12 2.14588e-11 3 -1.406865427606372e-01 -1.406865427560954e-01 4.54187e-12 1.72552e-10 * ----------------------------------------------------------------------------------------------------- 11 Mg 1 -6.211628629031885e-01 -6.211628629042415e-01 1.05305e-12 3.25333e-11 2 4.892005815588517e-01 4.892005815852946e-01 2.64428e-11 3.84004e-11 3 -1.221832294039380e+00 -1.221832294030718e+00 8.66196e-12 6.83362e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -3.028633072480493e-01 -3.028633072474385e-01 6.10734e-13 1.08643e-11 2 9.408713384175761e-01 9.408713384005906e-01 1.69855e-11 2.91703e-11 3 1.189908298881212e+00 1.189908298874335e+00 6.87739e-12 3.48344e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 1.752014073908569e-01 1.752014073928941e-01 2.03715e-12 4.27270e-11 2 -6.972738881926734e-02 -6.972738881795119e-02 1.31614e-12 6.93257e-12 3 3.099289731174499e-01 3.099289731228448e-01 5.39485e-12 7.63151e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 -3.141722098352957e-01 -3.141722098339690e-01 1.32666e-12 2.11409e-11 2 -2.486476973573934e-01 -2.486476973575527e-01 1.59373e-13 4.19245e-11 3 3.110998053797836e-01 3.110998053825303e-01 2.74669e-12 3.05347e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 -3.251221989616315e-01 -3.251221989792478e-01 1.76164e-11 1.40040e-10 2 1.165407245691919e-01 1.165407246281670e-01 5.89751e-11 1.00963e-10 3 -1.429593920589449e-01 -1.429593920529519e-01 5.99298e-12 5.09229e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 -1.574487852060029e-01 -1.574487852035073e-01 2.49561e-12 1.05825e-11 2 -3.168561898564985e-01 -3.168561898546304e-01 1.86806e-12 1.60174e-11 3 -2.626015793110874e-01 -2.626015793078567e-01 3.23064e-12 7.31337e-12 ----------------------------------------------------------------------------------------------------- 17 Mg 1 1.796599109422858e-01 1.796599109308388e-01 1.14470e-11 2.41772e-10 * 2 1.772235436870289e-01 1.772235436870178e-01 1.11300e-14 1.61799e-11 3 -1.169116462164785e-01 -1.169116462179670e-01 1.48849e-12 3.16155e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -7.260253660426814e-01 -7.260253660475137e-01 4.83225e-12 2.64055e-10 * 2 -1.301140479108668e+00 -1.301140479108760e+00 9.21485e-14 8.36864e-12 3 5.160255124565096e-01 5.160255124568570e-01 3.47389e-13 1.42938e-11 ----------------------------------------------------------------------------------------------------- 19 Mg 1 7.964186468099876e-02 7.964186467864257e-02 2.35620e-12 5.56208e-12 2 3.118155661141184e-01 3.118155661136829e-01 4.35540e-13 2.71752e-11 3 -2.591582050394575e-01 -2.591582050368693e-01 2.58826e-12 6.31822e-12 ----------------------------------------------------------------------------------------------------- 20 Mg 1 1.327592656498431e-01 1.327592656463782e-01 3.46481e-12 2.39146e-11 2 -3.238893818808171e-01 -3.238893818800290e-01 7.88036e-13 1.60228e-11 3 2.366164625075657e-01 2.366164625104326e-01 2.86685e-12 4.11321e-11 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -1.144200618654492e+00 -1.144200618648725e+00 5.76672e-12 3.18858e-11 2 -5.540044580630370e-01 -5.540044580557323e-01 7.30471e-12 2.16860e-11 3 8.603857804491928e-01 8.603857804481393e-01 1.05349e-12 3.27272e-12 ----------------------------------------------------------------------------------------------------- 22 Mg 1 7.402407909564955e-01 7.402407909521710e-01 4.32454e-12 1.24663e-11 2 5.982771868599951e-01 5.982771868656258e-01 5.63072e-12 5.89406e-12 3 -4.734235525533136e-01 -4.734235525547488e-01 1.43513e-12 5.37385e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 2.105454150856029e-01 2.105454150843761e-01 1.22680e-12 1.97620e-13 2 -4.194212404892457e-01 -4.194212404942903e-01 5.04463e-12 1.65550e-10 * 3 2.076162194621519e-01 2.076162194595383e-01 2.61352e-12 3.98644e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -7.601999814397710e-01 -7.601999814375978e-01 2.17315e-12 6.93057e-12 2 2.993634835014260e-01 2.993634835052023e-01 3.77626e-12 4.18314e-11 3 4.598355136655515e-01 4.598355136663551e-01 8.03579e-13 1.32027e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -2.886579607015448e-01 -2.886579606939087e-01 7.63611e-12 1.40489e-11 2 2.970849418293158e-01 2.970849418276245e-01 1.69126e-12 7.80875e-12 3 -3.013315489878269e-01 -3.013315489906148e-01 2.78794e-12 1.11383e-11 ----------------------------------------------------------------------------------------------------- 26 Mg 1 2.859101176202676e-01 2.859101176179510e-01 2.31659e-12 6.74323e-11 2 7.782131115707706e-02 7.782131115703447e-02 4.25909e-14 1.03071e-10 3 2.439428085457880e-01 2.439428085445303e-01 1.25766e-12 1.91674e-12 ----------------------------------------------------------------------------------------------------- 27 Mg 1 3.953291701592568e-02 3.953291700710615e-02 8.81953e-12 3.17973e-11 2 1.538687955035472e-01 1.538687955189418e-01 1.53947e-11 2.91089e-11 3 9.003630764960795e-02 9.003630765541991e-02 5.81196e-12 1.30239e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 3.019247842029897e-01 3.019247842010701e-01 1.91958e-12 7.83873e-13 2 -2.956215745074675e-01 -2.956215745087492e-01 1.28170e-12 5.95225e-11 3 -2.903283159780893e-01 -2.903283159785957e-01 5.06428e-13 2.75831e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 1.603634804427917e+00 1.603634804445521e+00 1.76041e-11 6.64624e-11 2 9.954773311601288e-01 9.954773311596911e-01 4.37761e-13 9.55117e-11 3 5.642591748744784e-01 5.642591748651009e-01 9.37750e-12 1.43474e-11 ----------------------------------------------------------------------------------------------------- 30 Mg 1 -7.204610878215237e-02 -7.204610878226785e-02 1.15477e-13 1.34209e-11 2 -3.203741804470933e-01 -3.203741804461562e-01 9.37084e-13 3.06037e-11 3 2.775472224277882e-01 2.775472224268671e-01 9.21041e-13 2.66890e-11 ----------------------------------------------------------------------------------------------------- 31 Mg 1 -3.065073000450078e-01 -3.065073000499988e-01 4.99095e-12 2.74997e-12 2 1.609571803319050e-01 1.609571803301061e-01 1.79887e-12 3.17216e-11 3 -2.874303799554107e-01 -2.874303799543396e-01 1.07114e-12 8.20626e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 5.396523786408024e-02 5.396523786422755e-02 1.47313e-13 1.80745e-11 2 -4.149606048860083e-01 -4.149606048898750e-01 3.86674e-12 1.04773e-11 3 -3.656026134376516e-01 -3.656026134388730e-01 1.22136e-12 9.83769e-12 ----------------------------------------------------------------------------------------------------- * 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 = 3, direction = 3: |F_model - F_numer| error = ----------------------- = 1.53139e-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 Mg | a0 = 3.993594052328626 | (Configuration in file "config-CuMg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 -1.458894716140585e+00 -1.458894716134508e+00 6.07625e-12 9.26585e-11 2 -1.148783884789710e+00 -1.148783884792770e+00 3.05977e-12 7.54925e-11 3 -2.690908015651599e+00 -2.690908015642707e+00 8.89155e-12 7.81357e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -5.322607800191829e-01 -5.322607800198912e-01 7.08322e-13 5.12143e-11 2 1.034919824887757e+00 1.034919824882253e+00 5.50360e-12 7.32636e-12 3 -7.132496602354819e-01 -7.132496602394146e-01 3.93274e-12 8.09567e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 1.213554946469341e+00 1.213554946465978e+00 3.36287e-12 3.41538e-11 2 -1.842575128775832e+00 -1.842575128772271e+00 3.56115e-12 2.64344e-11 3 1.395108411601501e+00 1.395108411599508e+00 1.99285e-12 4.57254e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -1.003932658150231e+00 -1.003932658145992e+00 4.23861e-12 4.16522e-11 2 6.461570693573284e-01 6.461570693636344e-01 6.30596e-12 9.50430e-11 3 2.040419399050333e+00 2.040419399050089e+00 2.43805e-13 9.40057e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 3.855937274066895e-01 3.855937274054068e-01 1.28270e-12 8.87440e-12 2 -1.230971071168078e+00 -1.230971071167445e+00 6.32605e-13 1.42080e-11 3 -1.075365601511289e+00 -1.075365601511146e+00 1.42775e-13 3.82498e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 4.041729075022726e-01 4.041729074922121e-01 1.00606e-11 4.73440e-11 2 -1.027341594160736e+00 -1.027341594160100e+00 6.35936e-13 3.23785e-12 3 5.539235777348294e-02 5.539235779614290e-02 2.26600e-11 1.22139e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -9.414125688622933e-01 -9.414125688636804e-01 1.38711e-12 1.39977e-10 2 8.220466676429867e-01 8.220466676452465e-01 2.25975e-12 7.84806e-12 3 1.931265611524610e-01 1.931265611517589e-01 7.02050e-13 1.74602e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 1.707289239425257e+00 1.707289239428088e+00 2.83040e-12 4.57454e-11 2 1.116225108394594e+00 1.116225108392138e+00 2.45670e-12 2.86184e-10 3 1.332939686142956e+00 1.332939686150161e+00 7.20490e-12 5.56453e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -2.789130464945324e-01 -2.789130465017907e-01 7.25831e-12 2.21144e-10 2 8.549684753934769e-01 8.549684753929311e-01 5.45786e-13 1.54815e-11 3 -6.955093277495328e-01 -6.955093277686932e-01 1.91605e-11 2.81990e-10 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -4.338174863657568e-01 -4.338174863606343e-01 5.12251e-12 1.79244e-11 2 3.421293731518151e-01 3.421293731555685e-01 3.75339e-12 2.43050e-11 3 2.261592908491818e-01 2.261592908289678e-01 2.02140e-11 5.72272e-11 ----------------------------------------------------------------------------------------------------- 11 Mg 1 1.383261716169074e-01 1.383261716291428e-01 1.22354e-11 2.00432e-10 2 1.957749478074774e+00 1.957749478080216e+00 5.44254e-12 8.21321e-12 3 -3.056894107736320e-01 -3.056894107734355e-01 1.96509e-13 3.87035e-11 ----------------------------------------------------------------------------------------------------- 12 Cu 1 6.382680026631931e-01 6.382680026610401e-01 2.15294e-12 4.59082e-11 2 -4.518053927292294e-01 -4.518053927194869e-01 9.74243e-12 1.73998e-11 3 -3.205303645638826e-02 -3.205303645153294e-02 4.85532e-12 7.24699e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -2.635838634684124e+00 -2.635838634679736e+00 4.38893e-12 1.39301e-10 2 -1.041598333519106e+00 -1.041598333516704e+00 2.40186e-12 9.17266e-12 3 -2.564672022412322e+00 -2.564672022440297e+00 2.79745e-11 4.83689e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 1.442523429208159e+00 1.442523429184849e+00 2.33102e-11 3.32727e-11 2 1.338113058318282e+00 1.338113058316667e+00 1.61449e-12 8.53484e-11 3 -1.065571135854681e+00 -1.065571135851984e+00 2.69718e-12 2.08453e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 2.947179575486041e+00 2.947179575485066e+00 9.75220e-13 5.19835e-10 * 2 -1.289167731110966e+00 -1.289167731108730e+00 2.23621e-12 1.13054e-11 3 2.303253786072942e+00 2.303253786072133e+00 8.08242e-13 1.16986e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 -2.794387404307969e+00 -2.794387404306246e+00 1.72262e-12 6.52576e-11 2 1.855091478283272e+00 1.855091478278454e+00 4.81792e-12 9.22984e-11 3 4.783954425682271e-01 4.783954425690165e-01 7.89424e-13 2.90269e-11 ----------------------------------------------------------------------------------------------------- 17 Cu 1 6.146549688764297e-01 6.146549688785398e-01 2.11009e-12 1.49305e-11 2 6.224343629584015e-01 6.224343629581964e-01 2.05058e-13 5.63694e-12 3 -2.563969268096174e-02 -2.563969268443568e-02 3.47395e-12 5.21161e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -1.905834502737423e+00 -1.905834502732914e+00 4.50906e-12 6.67222e-12 2 -4.357881467706021e-01 -4.357881467691176e-01 1.48453e-12 3.33662e-11 3 2.211971699092048e+00 2.211971699089286e+00 2.76179e-12 5.94604e-11 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.120079720860837e-01 1.120079720827015e-01 3.38221e-12 4.92267e-10 * 2 9.876181378728238e-01 9.876181378744394e-01 1.61560e-12 6.49144e-11 3 -9.522068597369071e-01 -9.522068597393974e-01 2.49034e-12 1.31182e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 1.054336839006325e+00 1.054336839012527e+00 6.20148e-12 5.31886e-12 2 -9.216097376702657e-02 -9.216097376748483e-02 4.58258e-13 4.01760e-11 3 -7.362163950344153e-01 -7.362163950304474e-01 3.96783e-12 2.44794e-11 ----------------------------------------------------------------------------------------------------- 21 Mg 1 6.852908432723237e-01 6.852908432829570e-01 1.06333e-11 1.64680e-11 2 -1.957234929957576e+00 -1.957234929946531e+00 1.10449e-11 2.86680e-11 3 -3.250088060083526e-01 -3.250088060112821e-01 2.92949e-12 4.47132e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -6.342023534935765e-01 -6.342023534940521e-01 4.75620e-13 9.80027e-12 2 -3.724728923007085e-01 -3.724728923066576e-01 5.94919e-12 6.87800e-12 3 2.813592097535765e-01 2.813592097503022e-01 3.27438e-12 5.14936e-10 * ----------------------------------------------------------------------------------------------------- 23 Mg 1 2.528553916478557e+00 2.528553916469984e+00 8.57359e-12 2.55143e-11 2 -1.797763614456102e+00 -1.797763614451780e+00 4.32188e-12 6.09330e-11 3 2.512839230525693e-01 2.512839230525169e-01 5.24025e-14 1.58067e-10 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -1.369690234236805e+00 -1.369690234236297e+00 5.07816e-13 2.51689e-10 2 2.062991310154389e+00 2.062991310163760e+00 9.37117e-12 2.35465e-11 3 1.730417659508695e+00 1.730417659503753e+00 4.94116e-12 1.39539e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 6.026541662396961e-01 6.026541662650421e-01 2.53459e-11 1.08909e-10 2 -8.449950313336704e-02 -8.449950312773707e-02 5.62997e-12 4.22027e-11 3 2.236192544168893e-01 2.236192544185388e-01 1.64957e-12 7.11271e-11 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -3.380492016939285e-01 -3.380492016904846e-01 3.44391e-12 6.18499e-11 2 -6.887231505526257e-01 -6.887231505582756e-01 5.64992e-12 6.81966e-12 3 4.342018554775505e-01 4.342018554887640e-01 1.12135e-11 2.88722e-11 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -1.405600804131176e+00 -1.405600804130350e+00 8.26006e-13 1.26483e-11 2 6.458596791638507e-01 6.458596791701797e-01 6.32905e-12 4.25829e-11 3 1.149449544265096e-01 1.149449544031871e-01 2.33225e-11 1.36597e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 8.391592318342225e-01 8.391592319006205e-01 6.63980e-11 3.29783e-09 * 2 -8.652915409124582e-01 -8.652915420761040e-01 1.16365e-09 2.49985e-09 * 3 -6.595605535420884e-01 -6.595605536898890e-01 1.47801e-10 7.86053e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 8.519167740504155e-01 8.519167740508405e-01 4.24993e-13 1.75358e-11 2 1.366488743769123e+00 1.366488743767553e+00 1.57030e-12 2.44087e-11 3 -1.361522391145519e+00 -1.361522391150864e+00 5.34506e-12 6.31111e-11 ----------------------------------------------------------------------------------------------------- 30 Cu 1 5.759328988817646e-01 5.759328989051395e-01 2.33750e-11 1.50773e-11 2 -4.755177144427329e-01 -4.755177144387360e-01 3.99691e-12 5.07270e-11 3 1.601394209290285e+00 1.601394209290738e+00 4.53193e-13 3.27007e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -1.292483332784460e+00 -1.292483332736609e+00 4.78517e-11 3.14816e-09 * 2 -2.890139427529502e-01 -2.890139426028265e-01 1.50124e-10 1.28673e-09 * 3 -9.175086555015670e-01 -9.175086556234151e-01 1.21848e-10 9.78070e-11 ----------------------------------------------------------------------------------------------------- 32 Cu 1 2.839021135983631e-01 2.839021136029609e-01 4.59771e-12 2.76225e-11 2 -5.620832221230654e-01 -5.620832221206647e-01 2.40064e-12 5.62277e-11 3 -7.533061359344669e-01 -7.533061359355118e-01 1.04483e-12 9.36751e-12 ----------------------------------------------------------------------------------------------------- * 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 = 6, direction = 3: |F_model - F_numer| error = ----------------------- = 4.09081e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.53139e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.53139e-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.