!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 3.58787155151 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 1.334808982042205e-02 1.334808982111880e-02 6.96748e-13 3.33308e-12 2 -1.675861761715985e+00 -1.675861761720000e+00 4.01434e-12 9.96425e-12 3 -1.837615617019863e+00 -1.837615617005874e+00 1.39895e-11 2.16504e-10 * ----------------------------------------------------------------------------------------------------- 2 Cu 1 -2.131351539851032e+00 -2.131351539847050e+00 3.98170e-12 1.13642e-11 2 2.072670384870919e+00 2.072670384871774e+00 8.55316e-13 3.18368e-12 3 3.565936232573415e-01 3.565936232629804e-01 5.63899e-12 5.11856e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.042586804910727e+00 1.042586804912068e+00 1.34048e-12 6.79576e-11 2 -3.822104191602055e-01 -3.822104191628194e-01 2.61385e-12 5.74117e-11 3 -4.580197465439103e-01 -4.580197465519372e-01 8.02697e-12 3.44295e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 2.897725065957126e-01 2.897725065998317e-01 4.11915e-12 1.29170e-10 2 2.272586419256448e+00 2.272586419253943e+00 2.50555e-12 7.27196e-12 3 1.914773785466034e+00 1.914773785457766e+00 8.26783e-12 4.19644e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 1.555837817231978e+00 1.555837817231999e+00 2.17604e-14 4.13383e-11 2 -1.928610447518265e+00 -1.928610447515529e+00 2.73537e-12 5.61275e-11 3 5.761620920782989e-01 5.761620920700763e-01 8.22264e-12 2.84021e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -1.812571782626505e-01 -1.812571782645645e-01 1.91397e-12 2.34960e-11 2 6.925042182964478e-01 6.925042182984945e-01 2.04670e-12 1.00544e-11 3 4.237729560786770e-01 4.237729560644273e-01 1.42497e-11 3.54810e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 5.752143218618131e-01 5.752143218655238e-01 3.71070e-12 4.02340e-11 2 -3.151293311571350e+00 -3.151293311572869e+00 1.51879e-12 8.73035e-12 3 -3.611238214784237e+00 -3.611238214784261e+00 2.44249e-14 4.71205e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -1.192610267693293e+00 -1.192610267678496e+00 1.47964e-11 2.25380e-11 2 -5.584836493680074e-01 -5.584836493727563e-01 4.74887e-12 5.96907e-11 3 -8.065450311008873e-01 -8.065450311045610e-01 3.67373e-12 1.71011e-11 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -8.943716135149632e-02 -8.943716135325055e-02 1.75424e-12 1.12994e-11 2 -3.976065349595595e-01 -3.976065349599455e-01 3.86025e-13 2.57565e-10 * 3 -3.019802942897645e-01 -3.019802942854572e-01 4.30728e-12 6.05213e-11 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.118266321605822e+00 -1.118266321604838e+00 9.83436e-13 3.82463e-11 2 9.499812379655362e-01 9.499812379563308e-01 9.20541e-12 2.01892e-11 3 -1.433121573161872e+00 -1.433121573159768e+00 2.10365e-12 3.47116e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.095293135162003e+00 -1.095293135162074e+00 7.08322e-14 7.28508e-11 2 -1.515841876520264e+00 -1.515841876515816e+00 4.44822e-12 3.58988e-11 3 1.713891989918770e+00 1.713891989926097e+00 7.32703e-12 4.98113e-11 ----------------------------------------------------------------------------------------------------- 12 Cu 1 3.476788629675682e-01 3.476788629829756e-01 1.54073e-11 5.97350e-12 2 4.914606544138236e-01 4.914606544141658e-01 3.42171e-13 4.11283e-11 3 -2.968892752910199e-01 -2.968892752938245e-01 2.80459e-12 5.47139e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.998784848927699e+00 -1.998784848926569e+00 1.12954e-12 6.98812e-11 2 -3.368917295167510e+00 -3.368917295168301e+00 7.90479e-13 4.71241e-11 3 -4.241382066105885e+00 -4.241382066112953e+00 7.06812e-12 2.02593e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 1.254637560001572e+00 1.254637560006337e+00 4.76552e-12 4.06017e-11 2 2.551840306088203e+00 2.551840306093961e+00 5.75806e-12 1.24829e-11 3 -1.534897640564303e+00 -1.534897640566620e+00 2.31637e-12 5.42804e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 3.618465083202287e+00 3.618465083191084e+00 1.12030e-11 1.33071e-11 2 -4.225746366069597e+00 -4.225746366071750e+00 2.15294e-12 4.59393e-11 3 5.503151174302623e-01 5.503151174337619e-01 3.49965e-12 2.32429e-11 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -2.354481302841877e-01 -2.354481302841291e-01 5.86475e-14 2.97816e-11 2 3.358750764910322e+00 3.358750764906597e+00 3.72546e-12 1.60081e-11 3 1.963565004864116e+00 1.963565004868887e+00 4.77085e-12 3.03941e-11 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -4.121222083015121e-01 -4.121222083142694e-01 1.27573e-11 3.50490e-11 2 -2.674778839544826e-01 -2.674778839593528e-01 4.87022e-12 6.80546e-11 3 -5.410662545396115e-01 -5.410662545425198e-01 2.90823e-12 3.63618e-11 ----------------------------------------------------------------------------------------------------- 18 Cu 1 4.992606378619313e-01 4.992606378629699e-01 1.03867e-12 1.43630e-11 2 1.144584108028361e+00 1.144584108026141e+00 2.22089e-12 3.19504e-11 3 7.047341397696720e-01 7.047341397772160e-01 7.54397e-12 5.69531e-11 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.167056518260638e+00 1.167056518254934e+00 5.70499e-12 4.68381e-12 2 -4.483051139446623e-01 -4.483051139386296e-01 6.03273e-12 2.75134e-11 3 -1.910725907047003e-01 -1.910725906987192e-01 5.98108e-12 2.34904e-11 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -3.314986619317609e-01 -3.314986619235101e-01 8.25073e-12 5.69431e-11 2 1.408082007993969e+00 1.408082007990590e+00 3.37907e-12 9.75480e-11 3 7.963097336223424e-02 7.963097335559090e-02 6.64334e-12 8.61089e-11 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.637667097559351e+00 -1.637667097567972e+00 8.62022e-12 3.38887e-11 2 -1.797792760434361e-01 -1.797792760438455e-01 4.09395e-13 1.76288e-11 3 1.056156008892737e+00 1.056156008891088e+00 1.64913e-12 1.48355e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.053243783304718e+00 1.053243783307061e+00 2.34257e-12 1.62909e-10 2 3.243102195462734e+00 3.243102195468699e+00 5.96545e-12 4.51937e-09 * 3 3.057746542675215e+00 3.057746542680546e+00 5.33129e-12 2.56755e-11 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -4.161234856829815e-01 -4.161234857013142e-01 1.83328e-11 3.35498e-11 2 3.626390118062569e-01 3.626390118051142e-01 1.14264e-12 2.46028e-11 3 -3.695615873250508e-01 -3.695615873245610e-01 4.89886e-13 1.86464e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 3.236882525254525e-02 3.236882524674748e-02 5.79777e-12 1.20151e-11 2 4.176190676116508e-01 4.176190676040180e-01 7.63278e-12 1.60272e-11 3 -7.066638912270661e-01 -7.066638912248797e-01 2.18636e-12 1.80582e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -3.271701156243445e-01 -3.271701156155108e-01 8.83371e-12 3.04082e-11 2 -1.405479869816651e+00 -1.405479869816240e+00 4.11005e-13 7.46827e-11 3 -7.980378404235243e-02 -7.980378403321907e-02 9.13336e-12 4.31618e-11 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -8.062402637707839e-01 -8.062402637766003e-01 5.81635e-12 8.24039e-11 2 1.148450601416527e+00 1.148450601414442e+00 2.08478e-12 4.10434e-11 3 -1.174118245076695e+00 -1.174118245080876e+00 4.18043e-12 1.02991e-11 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.802285356177070e+00 1.802285356184099e+00 7.02816e-12 2.30480e-11 2 -3.849229341267920e+00 -3.849229341273048e+00 5.12790e-12 1.36118e-11 3 7.159696033299761e-01 7.159696033379682e-01 7.99216e-12 1.06589e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -2.164084276805358e+00 -2.164084276803312e+00 2.04636e-12 1.04232e-10 2 2.213419427423947e+00 2.213419427422670e+00 1.27720e-12 3.59299e-11 3 2.823477864725691e-02 2.823477865054319e-02 3.28628e-12 1.90217e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.838914512898862e+00 -1.838914512899243e+00 3.81695e-13 1.94402e-11 2 -1.317468032029842e+00 -1.317468032024055e+00 5.78626e-12 7.08840e-11 3 4.100393315467256e-01 4.100393315416764e-01 5.04913e-12 2.83640e-11 ----------------------------------------------------------------------------------------------------- 30 Cu 1 6.028333681671739e-01 6.028333681637351e-01 3.43880e-12 2.10451e-11 2 2.961986452707638e+00 2.961986452709578e+00 1.93978e-12 3.94031e-11 3 1.782991215947758e+00 1.782991215946246e+00 1.51190e-12 1.94065e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.217855901305828e+00 1.217855901308674e+00 2.84528e-12 7.18046e-11 2 -1.457301288609923e+00 -1.457301288622666e+00 1.27436e-11 4.57723e-11 3 1.662307631234083e+00 1.662307631239454e+00 5.37104e-12 3.80658e-11 ----------------------------------------------------------------------------------------------------- 32 Cu 1 9.038237687911488e-01 9.038237687846187e-01 6.53011e-12 2.52635e-11 2 8.399356094648764e-01 8.399356094674513e-01 2.57483e-12 5.66167e-11 3 5.870910172780617e-01 5.870910172825612e-01 4.49951e-12 1.90409e-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 dicontinuities. Maximum error obtained for particle = 24, direction = 1: |F_model - F_numer| error = ----------------------- = 1.79116e-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 = 4.50245475769 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 3.457922293898424e-01 3.457922293925150e-01 2.67258e-12 2.72096e-11 2 3.793518548407143e-01 3.793518548475998e-01 6.88549e-12 3.86143e-11 3 3.191043395801182e-01 3.191043395764298e-01 3.68844e-12 4.03279e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 2.253699335188074e-01 2.253699335250584e-01 6.25092e-12 6.46359e-11 2 -1.660763060438499e-01 -1.660763060415040e-01 2.34593e-12 1.21920e-11 3 -1.888009077924010e-01 -1.888009077974560e-01 5.05498e-12 2.86497e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -7.106417190873533e-01 -7.106417190647240e-01 2.26293e-11 1.78155e-10 * 2 -5.794888975093107e-01 -5.794888975016312e-01 7.67941e-12 2.54605e-10 * 3 2.663047974068117e-03 2.663047967751354e-03 6.31676e-12 8.08781e-12 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -2.239820686409551e-02 -2.239820686298847e-02 1.10705e-12 5.21487e-11 2 -1.411368571376676e-01 -1.411368571336258e-01 4.04177e-12 2.18676e-11 3 2.205925694644252e-01 2.205925694698669e-01 5.44170e-12 3.01625e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 2.810183241267352e-02 2.810183241673429e-02 4.06077e-12 1.70932e-11 2 2.041766706552578e-01 2.041766706563524e-01 1.09457e-12 2.10597e-11 3 1.484667185469901e-01 1.484667185481389e-01 1.14886e-12 4.14865e-12 ----------------------------------------------------------------------------------------------------- 6 Mg 1 -2.944491390473477e-01 -2.944491390417422e-01 5.60546e-12 1.47667e-11 2 1.407338803020393e-01 1.407338803033479e-01 1.30862e-12 2.12194e-11 3 1.609560212049078e-01 1.609560212052312e-01 3.23408e-13 7.62557e-12 ----------------------------------------------------------------------------------------------------- 7 Mg 1 8.890795953719041e-01 8.890795953731245e-01 1.22047e-12 9.35074e-12 2 -3.291167264744670e-01 -3.291167264753387e-01 8.71636e-13 1.97284e-11 3 -7.886238837489922e-01 -7.886238837534228e-01 4.43068e-12 3.26668e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 4.361262373099489e-01 4.361262373203361e-01 1.03872e-11 5.43518e-11 2 1.123097446369011e+00 1.123097446355356e+00 1.36551e-11 1.90505e-11 3 -3.701221606112820e-01 -3.701221606039048e-01 7.37721e-12 5.98491e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -2.826523849608412e-01 -2.826523849456667e-01 1.51745e-11 4.06538e-11 2 -1.201073639745450e+00 -1.201073639753824e+00 8.37419e-12 2.19064e-10 * 3 -9.091717536966173e-01 -9.091717537145206e-01 1.79033e-11 2.17391e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 6.010618059390108e-01 6.010618059484834e-01 9.47253e-12 3.05806e-11 2 2.156737854691113e-01 2.156737854759857e-01 6.87439e-12 6.94977e-12 3 -1.406865427606278e-01 -1.406865427632687e-01 2.64083e-12 1.33164e-11 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -6.211628629031785e-01 -6.211628629023209e-01 8.57536e-13 2.80076e-11 2 4.892005815588427e-01 4.892005815599051e-01 1.06243e-12 9.99159e-10 * 3 -1.221832294039366e+00 -1.221832294035543e+00 3.82250e-12 4.02638e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -3.028633072480482e-01 -3.028633072450300e-01 3.01820e-12 5.70027e-11 2 9.408713384175335e-01 9.408713384265469e-01 9.01346e-12 1.48291e-11 3 1.189908298881167e+00 1.189908298890412e+00 9.24549e-12 6.75526e-12 ----------------------------------------------------------------------------------------------------- 13 Mg 1 1.752014073908612e-01 1.752014073863924e-01 4.46887e-12 4.12163e-11 2 -6.972738881926882e-02 -6.972738882256799e-02 3.29917e-12 2.14428e-11 3 3.099289731174494e-01 3.099289731138282e-01 3.62121e-12 2.62451e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 -3.141722098353004e-01 -3.141722098352168e-01 8.35998e-14 1.21280e-11 2 -2.486476973573928e-01 -2.486476973542592e-01 3.13358e-12 6.49419e-11 3 3.110998053797883e-01 3.110998053815621e-01 1.77380e-12 5.63002e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 -3.251221989616387e-01 -3.251221989767252e-01 1.50865e-11 2.62427e-09 * 2 1.165407245691907e-01 1.165407245935415e-01 2.43508e-11 3.83904e-10 * 3 -1.429593920589518e-01 -1.429593920553031e-01 3.64864e-12 1.32554e-10 ----------------------------------------------------------------------------------------------------- 16 Mg 1 -1.574487852059916e-01 -1.574487852030424e-01 2.94914e-12 1.58699e-11 2 -3.168561898565022e-01 -3.168561898529763e-01 3.52585e-12 3.14261e-11 3 -2.626015793110895e-01 -2.626015793249787e-01 1.38892e-11 7.86016e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 1.796599109422808e-01 1.796599109419794e-01 3.01370e-13 6.94367e-12 2 1.772235436870294e-01 1.772235436930513e-01 6.02191e-12 4.24533e-11 3 -1.169116462164675e-01 -1.169116462182052e-01 1.73773e-12 1.39135e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -7.260253660426899e-01 -7.260253660443058e-01 1.61593e-12 4.54869e-12 2 -1.301140479108669e+00 -1.301140479105696e+00 2.97318e-12 2.87903e-12 3 5.160255124565157e-01 5.160255124607376e-01 4.22185e-12 3.91753e-12 ----------------------------------------------------------------------------------------------------- 19 Mg 1 7.964186468099720e-02 7.964186467827734e-02 2.71985e-12 1.24635e-11 2 3.118155661141232e-01 3.118155661212437e-01 7.12047e-12 7.13409e-11 3 -2.591582050394661e-01 -2.591582050428033e-01 3.33716e-12 1.40085e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 1.327592656498487e-01 1.327592656480317e-01 1.81705e-12 5.07609e-11 2 -3.238893818808222e-01 -3.238893818850431e-01 4.22085e-12 3.52036e-11 3 2.366164625075591e-01 2.366164625049490e-01 2.61008e-12 1.28029e-11 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -1.144200618654483e+00 -1.144200618649766e+00 4.71734e-12 3.38782e-11 2 -5.540044580630382e-01 -5.540044580681170e-01 5.07883e-12 1.35184e-11 3 8.603857804492104e-01 8.603857804553687e-01 6.15830e-12 3.26625e-11 ----------------------------------------------------------------------------------------------------- 22 Mg 1 7.402407909564767e-01 7.402407909553759e-01 1.10079e-12 2.22513e-10 * 2 5.982771868599757e-01 5.982771868552896e-01 4.68603e-12 1.11233e-10 3 -4.734235525532911e-01 -4.734235525532636e-01 2.75335e-14 1.77852e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 2.105454150855775e-01 2.105454150851796e-01 3.97904e-13 2.02005e-11 2 -4.194212404892043e-01 -4.194212404863260e-01 2.87831e-12 2.14280e-11 3 2.076162194621211e-01 2.076162194569836e-01 5.13756e-12 2.78021e-10 * ----------------------------------------------------------------------------------------------------- 24 Mg 1 -7.601999814397287e-01 -7.601999814405712e-01 8.42548e-13 3.61722e-12 2 2.993634835014090e-01 2.993634835019994e-01 5.90472e-13 2.84285e-11 3 4.598355136655504e-01 4.598355136599034e-01 5.64693e-12 1.94346e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -2.886579607015554e-01 -2.886579607028623e-01 1.30690e-12 1.82716e-11 2 2.970849418293128e-01 2.970849418366621e-01 7.34934e-12 1.33737e-10 3 -3.013315489878343e-01 -3.013315489900789e-01 2.24459e-12 1.52895e-11 ----------------------------------------------------------------------------------------------------- 26 Mg 1 2.859101176202834e-01 2.859101176085784e-01 1.17050e-11 3.93076e-11 2 7.782131115709211e-02 7.782131115475191e-02 2.34020e-12 2.90874e-11 3 2.439428085457863e-01 2.439428085468715e-01 1.08524e-12 8.97718e-12 ----------------------------------------------------------------------------------------------------- 27 Mg 1 3.953291701592342e-02 3.953291702660823e-02 1.06848e-11 4.77629e-10 * 2 1.538687955035472e-01 1.538687955037366e-01 1.89349e-13 1.11059e-11 3 9.003630764962575e-02 9.003630765320425e-02 3.57850e-12 1.72073e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 3.019247842029874e-01 3.019247842039992e-01 1.01180e-12 6.41118e-11 2 -2.956215745074695e-01 -2.956215745073425e-01 1.26954e-13 3.07548e-11 3 -2.903283159780831e-01 -2.903283159808315e-01 2.74847e-12 1.15532e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 1.603634804427922e+00 1.603634804436085e+00 8.16303e-12 3.87359e-11 2 9.954773311601257e-01 9.954773311496030e-01 1.05227e-11 1.26892e-11 3 5.642591748744591e-01 5.642591748755392e-01 1.08014e-12 7.75170e-11 ----------------------------------------------------------------------------------------------------- 30 Mg 1 -7.204610878216186e-02 -7.204610878313415e-02 9.72292e-13 2.19453e-11 2 -3.203741804470958e-01 -3.203741804453665e-01 1.72928e-12 6.33343e-11 3 2.775472224277893e-01 2.775472224270067e-01 7.82596e-13 1.21330e-11 ----------------------------------------------------------------------------------------------------- 31 Mg 1 -3.065073000450163e-01 -3.065073000423989e-01 2.61735e-12 1.21008e-11 2 1.609571803319002e-01 1.609571803340750e-01 2.17473e-12 5.53274e-12 3 -2.874303799554073e-01 -2.874303799654221e-01 1.00148e-11 6.45169e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 5.396523786408579e-02 5.396523786749045e-02 3.40466e-12 1.10550e-11 2 -4.149606048860064e-01 -4.149606048870136e-01 1.00714e-12 1.39443e-11 3 -3.656026134376543e-01 -3.656026134482953e-01 1.06409e-11 3.35523e-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 dicontinuities. Maximum error obtained for particle = 3, direction = 3: |F_model - F_numer| error = ----------------------- = 2.37200e-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 = 3.87949747142 | (Configuration in file "config-CuMg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 4.120080711617257e-01 4.120080711565670e-01 5.15876e-12 2.78345e-11 2 4.879977098883069e-01 4.879977098907217e-01 2.41485e-12 3.42039e-11 3 6.029743418843626e-01 6.029743418701499e-01 1.42127e-11 2.25950e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 6.005729727845889e-01 6.005729727779139e-01 6.67499e-12 1.06498e-10 2 -4.548490475793300e-01 -4.548490475722801e-01 7.04992e-12 1.26651e-11 3 -6.931169344679187e-01 -6.931169344621831e-01 5.73552e-12 5.77951e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -1.114914021686012e+00 -1.114914021682115e+00 3.89755e-12 3.86373e-11 2 -4.778947530376530e+00 -4.778947530377811e+00 1.28075e-12 4.32960e-10 * 3 -4.341858218590143e+00 -4.341858218589113e+00 1.02940e-12 8.01643e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -3.323641548054190e+00 -3.323641548056511e+00 2.32037e-12 1.02972e-10 2 -1.036751781408368e+00 -1.036751781395671e+00 1.26974e-11 4.55256e-11 3 -7.956437261802444e-01 -7.956437261924900e-01 1.22456e-11 1.07532e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 1.108516491674841e-01 1.108516491725959e-01 5.11174e-12 3.37243e-11 2 1.173966141524266e+00 1.173966141525881e+00 1.61471e-12 2.57518e-11 3 1.073491451998683e+00 1.073491451995177e+00 3.50631e-12 2.49194e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -7.359788314637516e-01 -7.359788314609761e-01 2.77556e-12 8.43769e-11 2 -5.197164381616057e-01 -5.197164381547663e-01 6.83942e-12 3.27804e-11 3 7.301827863116432e-01 7.301827863160290e-01 4.38571e-12 1.14652e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -1.035428717318438e+00 -1.035428717317196e+00 1.24190e-12 4.79192e-11 2 7.622983150182199e-01 7.622983150123170e-01 5.90283e-12 1.10403e-11 3 3.567885239800054e-01 3.567885239819894e-01 1.98397e-12 1.91719e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 2.396026616359913e+00 2.396026616359153e+00 7.60281e-13 1.24936e-11 2 8.252531346465557e-01 8.252531346481494e-01 1.59373e-12 8.13027e-12 3 -1.354644358081954e+00 -1.354644358082290e+00 3.35953e-13 1.77509e-09 * ----------------------------------------------------------------------------------------------------- 9 Cu 1 5.727987967684931e-01 5.727987968072742e-01 3.87811e-11 4.90683e-11 2 1.029754324491821e-02 1.029754324118762e-02 3.73059e-12 3.03370e-11 3 6.488894044212614e-01 6.488894044242214e-01 2.95997e-12 9.64770e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 4.478215697977573e-01 4.478215697826374e-01 1.51198e-11 4.50349e-11 2 -3.693249456403967e-01 -3.693249456202431e-01 2.01536e-11 2.65269e-10 * 3 -4.533667417465043e-01 -4.533667417426481e-01 3.85619e-12 8.92920e-10 * ----------------------------------------------------------------------------------------------------- 11 Mg 1 1.776397338668326e+00 1.776397338666119e+00 2.20690e-12 7.26086e-12 2 2.336112688699143e+00 2.336112688700173e+00 1.02984e-12 4.16285e-11 3 -1.852827735767031e+00 -1.852827735760600e+00 6.43108e-12 6.52280e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -1.162095879691091e+00 -1.162095879675930e+00 1.51608e-11 3.24205e-11 2 -6.481193627628580e-02 -6.481193627433419e-02 1.95161e-12 4.76268e-11 3 -3.800463499814390e-02 -3.800463499162720e-02 6.51670e-12 1.01440e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -8.327306115487894e-01 -8.327306115507920e-01 2.00262e-12 6.56324e-11 2 2.615309436631615e-01 2.615309436687387e-01 5.57721e-12 3.75391e-11 3 -3.015881004351263e-01 -3.015881004398435e-01 4.71712e-12 6.32559e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -7.723421810111636e-01 -7.723421810112054e-01 4.18554e-14 8.49754e-12 2 -7.613211627297625e-01 -7.613211627314328e-01 1.67033e-12 4.43476e-11 3 8.430342096448568e-01 8.430342096558263e-01 1.09696e-11 2.38214e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 1.707059376364230e+00 1.707059376324197e+00 4.00324e-11 5.93208e-11 2 -1.010888013972121e+00 -1.010888013986491e+00 1.43696e-11 3.02054e-11 3 -7.743467012318888e-01 -7.743467012382704e-01 6.38167e-12 1.24062e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 -1.944023138128546e+00 -1.944023138136207e+00 7.66121e-12 1.94511e-11 2 8.719636658728557e-01 8.719636658783443e-01 5.48861e-12 7.37465e-11 3 -3.486872476732547e+00 -3.486872476727833e+00 4.71356e-12 9.89875e-12 ----------------------------------------------------------------------------------------------------- 17 Cu 1 4.972928685081864e-01 4.972928685209575e-01 1.27711e-11 6.37524e-11 2 1.108713063426941e-01 1.108713063359488e-01 6.74534e-12 1.07261e-10 3 -1.899356979071903e-01 -1.899356979083245e-01 1.13423e-12 8.94886e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -5.047515970231441e-02 -5.047515970952013e-02 7.20572e-12 2.77298e-11 2 2.095977868209261e+00 2.095977868195541e+00 1.37206e-11 1.04254e-10 3 5.986027008523282e+00 5.986027008526675e+00 3.39373e-12 2.54976e-10 * ----------------------------------------------------------------------------------------------------- 19 Cu 1 3.871284708878634e-02 3.871284708478039e-02 4.00595e-12 5.71214e-11 2 5.537783363802986e-01 5.537783363936696e-01 1.33710e-11 1.73672e-11 3 -7.668839342879815e-01 -7.668839342890780e-01 1.09646e-12 1.66858e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -1.456648962135177e-01 -1.456648962011368e-01 1.23808e-11 7.50277e-11 2 -5.979578713945095e-01 -5.979578713907449e-01 3.76466e-12 2.26922e-11 3 1.005749785025221e+00 1.005749785036525e+00 1.13038e-11 3.00788e-11 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -1.294087756579910e+00 -1.294087756579045e+00 8.65086e-13 3.65450e-11 2 -5.416375919244342e-01 -5.416375919319386e-01 7.50444e-12 1.30348e-10 3 -1.770368185485751e+00 -1.770368185495590e+00 9.83880e-12 3.13696e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -5.713553692027330e-01 -5.713553691996826e-01 3.05045e-12 1.48499e-11 2 4.169722694157166e-02 4.169722694157965e-02 7.99361e-15 6.33460e-11 3 -5.702810507749659e-01 -5.702810507886324e-01 1.36665e-11 6.82792e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 2.813269001302354e+00 2.813269001290926e+00 1.14282e-11 5.66414e-11 2 -1.131105142472024e-01 -1.131105142358434e-01 1.13590e-11 2.85564e-10 * 3 2.579277728907761e+00 2.579277728894385e+00 1.33760e-11 6.39466e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -4.069942812694911e-01 -4.069942812746669e-01 5.17580e-12 4.34844e-11 2 2.368784498978388e-01 2.368784498835891e-01 1.42497e-11 6.33901e-10 * 3 -6.627805556549446e-01 -6.627805556508426e-01 4.10205e-12 3.04915e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.279020545092967e+00 -1.279020545098069e+00 5.10192e-12 3.24352e-11 2 -1.278244379989163e-01 -1.278244379846474e-01 1.42689e-11 9.38949e-11 3 -1.103937516997611e+00 -1.103937516995888e+00 1.72351e-12 3.52920e-11 ----------------------------------------------------------------------------------------------------- 26 Mg 1 6.652288052256794e-01 6.652288052243479e-01 1.33149e-12 7.35713e-11 2 1.762978134280221e+00 1.762978134284154e+00 3.93308e-12 2.54214e-11 3 -7.146553957467142e-02 -7.146553958274067e-02 8.06925e-12 4.91777e-11 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.335221154078111e+00 1.335221154056844e+00 2.12670e-11 5.65259e-11 2 -1.049340809319901e+00 -1.049340809321269e+00 1.36846e-12 3.80853e-11 3 9.723538606461510e-01 9.723538606527645e-01 6.61349e-12 9.86000e-12 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -4.962934728141076e-01 -4.962934728151430e-01 1.03545e-12 2.83484e-11 2 1.483900442655020e-01 1.483900442507184e-01 1.47835e-11 1.18993e-10 3 3.239039005814335e-01 3.239039005827977e-01 1.36424e-12 2.37032e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.027826154214103e+00 -1.027826154244480e+00 3.03761e-11 1.84537e-11 2 -6.085598033760296e-01 -6.085598033694880e-01 6.54155e-12 1.85970e-11 3 1.135833372693667e+00 1.135833372696210e+00 2.54352e-12 1.13960e-11 ----------------------------------------------------------------------------------------------------- 30 Mg 1 3.280372479692376e+00 3.280372479687447e+00 4.92850e-12 5.05169e-11 2 1.952847730857775e+00 1.952847730866685e+00 8.91065e-12 2.60334e-11 3 5.936955036080797e-01 5.936955036059741e-01 2.10554e-12 7.34998e-11 ----------------------------------------------------------------------------------------------------- 31 Mg 1 1.035773632139366e+00 1.035773632130023e+00 9.34319e-12 3.20357e-11 2 -2.343029107419344e+00 -2.343029107420191e+00 8.46878e-13 4.08646e-11 3 1.472667795092060e+00 1.472667795109238e+00 1.71776e-11 6.71194e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -1.496534615116247e+00 -1.496534615115165e+00 1.08247e-12 1.70839e-11 2 7.452317520921474e-01 7.452317520911385e-01 1.00897e-12 1.30253e-10 3 9.030524355961443e-01 9.030524355944638e-01 1.68054e-12 7.51582e-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 dicontinuities. Maximum error obtained for particle = 9, direction = 2: |F_model - F_numer| error = ----------------------- = 3.62279e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.37200e-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 2.37200e-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.