!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 Supported species : Cu Zr 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 = 3.639084815979004 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 2.848745944818744e-01 2.848745941104703e-01 3.71404e-10 1.83113e-09 2 7.842285479291794e-02 7.842285335472832e-02 1.43819e-09 4.03963e-09 3 -1.531972495950562e-01 -1.531972492322287e-01 3.62827e-10 7.85771e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.433497760922080e-01 -4.433497736926979e-01 2.39951e-09 4.42177e-09 2 8.955482182178739e-01 8.955482182271417e-01 9.26781e-12 3.82094e-09 3 9.857095875452265e-01 9.857095871927998e-01 3.52427e-10 2.23231e-09 ----------------------------------------------------------------------------------------------------- 3 Cu 1 4.172909792820120e-01 4.172909796707663e-01 3.88754e-10 5.86409e-08 * 2 6.608134010458357e-01 6.608134017807786e-01 7.34943e-10 1.24848e-09 3 4.421526682570699e-01 4.421526686907488e-01 4.33679e-10 1.76574e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 9.519929838823782e-01 9.519929840443054e-01 1.61927e-10 3.69015e-09 2 5.306500783779359e-01 5.306500798378617e-01 1.45993e-09 2.75534e-09 3 2.566651454911031e-01 2.566651468349060e-01 1.34380e-09 4.15211e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 4.035070695316950e-01 4.035070679318863e-01 1.59981e-09 3.27384e-09 2 2.344494092597006e-01 2.344494094079929e-01 1.48292e-10 1.99670e-09 3 3.565793205378603e-01 3.565793206089972e-01 7.11369e-11 3.42718e-08 * ----------------------------------------------------------------------------------------------------- 6 Cu 1 -9.132161761840745e-01 -9.132161759340011e-01 2.50073e-10 3.89165e-09 2 6.576377029434424e-01 6.576377024148279e-01 5.28614e-10 5.70370e-09 3 9.100294530934372e-01 9.100294533218736e-01 2.28436e-10 3.06856e-09 ----------------------------------------------------------------------------------------------------- 7 Cu 1 3.184859018986529e-01 3.184859020235389e-01 1.24886e-10 4.18255e-09 2 -8.166624938479555e-01 -8.166624943329802e-01 4.85025e-10 1.59049e-09 3 -1.019650470802871e+00 -1.019650470980174e+00 1.77303e-10 4.11955e-09 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -1.261850789436073e+00 -1.261850787140763e+00 2.29531e-09 9.50863e-10 2 -1.308937067190820e+00 -1.308937067724729e+00 5.33909e-10 3.22574e-09 3 -6.423587425479791e-01 -6.423587425126310e-01 3.53481e-11 2.63613e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 2.188890862662006e-01 2.188890858069658e-01 4.59235e-10 2.85832e-09 2 -1.096450435679762e+00 -1.096450437156596e+00 1.47683e-09 4.01321e-09 3 -9.787755777285223e-02 -9.787755759530095e-02 1.77551e-10 1.74315e-09 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -3.418700130439268e-01 -3.418700147392597e-01 1.69533e-09 2.07223e-09 2 3.854416343623777e-01 3.854416328786403e-01 1.48374e-09 4.99711e-09 3 -4.942718464168475e-01 -4.942718456846659e-01 7.32182e-10 2.71246e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -2.057937881841470e-01 -2.057937890876367e-01 9.03490e-10 2.87429e-09 2 -9.841197822981120e-01 -9.841197819378288e-01 3.60283e-10 1.24343e-09 3 2.128851007019576e-01 2.128851021090908e-01 1.40713e-09 8.14727e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 3.093642845863041e-01 3.093642846469980e-01 6.06939e-11 1.57720e-09 2 4.385729570644329e-01 4.385729578078200e-01 7.43387e-10 4.16189e-09 3 3.881203548110387e-01 3.881203552955062e-01 4.84468e-10 1.50298e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -6.608469723102129e-01 -6.608469727878541e-01 4.77641e-10 4.05923e-09 2 -1.429108980277989e+00 -1.429108979812076e+00 4.65913e-10 7.11438e-09 3 -1.298649251771411e+00 -1.298649251362864e+00 4.08547e-10 5.78612e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -3.457388253498600e-02 -3.457388412798587e-02 1.59300e-09 3.54591e-09 2 4.879580653437712e-01 4.879580654094142e-01 6.56429e-11 3.16568e-09 3 6.209737770508907e-02 6.209737821771118e-02 5.12622e-10 3.08429e-09 ----------------------------------------------------------------------------------------------------- 15 Cu 1 1.356123565174646e+00 1.356123565554220e+00 3.79573e-10 2.03532e-09 2 -1.169948402136501e+00 -1.169948401285364e+00 8.51136e-10 1.79443e-09 3 3.520693605511470e-01 3.520693605229502e-01 2.81967e-11 4.76678e-09 ----------------------------------------------------------------------------------------------------- 16 Cu 1 8.265252922020841e-01 8.265252925126444e-01 3.10560e-10 1.63958e-09 2 1.001181015645149e+00 1.001181017400453e+00 1.75530e-09 4.59122e-09 3 6.680837705577813e-01 6.680837716578862e-01 1.10010e-09 3.10705e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -7.660329799366072e-01 -7.660329788623866e-01 1.07422e-09 1.52357e-09 2 -1.592087182657297e-01 -1.592087182206297e-01 4.51000e-11 2.86156e-09 3 -7.424961902560662e-01 -7.424961902090448e-01 4.70214e-11 2.52822e-09 ----------------------------------------------------------------------------------------------------- 18 Cu 1 1.333307616401364e+00 1.333307615865419e+00 5.35945e-10 7.18160e-09 2 1.088537781531285e+00 1.088537785364791e+00 3.83351e-09 2.98078e-08 * 3 2.339028808445835e-01 2.339028817517020e-01 9.07118e-10 4.84349e-08 * ----------------------------------------------------------------------------------------------------- 19 Cu 1 6.637701481390900e-01 6.637701481154862e-01 2.36038e-11 6.19472e-10 2 1.742683977287437e-01 1.742683970688625e-01 6.59881e-10 1.07152e-09 3 5.474943343589151e-02 5.474943455901043e-02 1.12312e-09 4.59516e-11 ----------------------------------------------------------------------------------------------------- 20 Cu 1 7.302413871966391e-01 7.302413874386371e-01 2.41998e-10 2.37250e-08 * 2 7.040872433829470e-01 7.040872431633630e-01 2.19584e-10 1.89268e-09 3 -4.892147934086089e-01 -4.892147933739346e-01 3.46743e-11 1.92097e-09 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.248000099931605e+00 -1.248000100536820e+00 6.05215e-10 4.82850e-08 * 2 5.901521318369264e-01 5.901521317143341e-01 1.22592e-10 5.26946e-10 3 2.666704866072451e-01 2.666704864485623e-01 1.58683e-10 6.05020e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -2.252222085547285e-01 -2.252222075841565e-01 9.70572e-10 6.05753e-09 2 1.571457749453155e+00 1.571457748035633e+00 1.41752e-09 1.45219e-09 3 1.037304258593731e+00 1.037304257533545e+00 1.06019e-09 8.90160e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -5.712311934504144e-01 -5.712311939306872e-01 4.80273e-10 1.43573e-09 2 5.084821724594690e-01 5.084821721609005e-01 2.98569e-10 3.07917e-09 3 -3.925181661122311e-01 -3.925181657098532e-01 4.02378e-10 4.72721e-09 ----------------------------------------------------------------------------------------------------- 24 Cu 1 3.242575256062646e-01 3.242575251997357e-01 4.06529e-10 2.30938e-09 2 3.393588542179167e-01 3.393588539076036e-01 3.10313e-10 7.92512e-10 3 -1.212908282117222e+00 -1.212908282049775e+00 6.74469e-11 2.06053e-09 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -3.332868807449162e-01 -3.332868790207838e-01 1.72413e-09 5.03675e-09 2 -8.884741278165159e-01 -8.884741270539266e-01 7.62589e-10 4.88990e-09 3 5.090201289278097e-01 5.090201283294435e-01 5.98366e-10 3.77866e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.061114006320642e+00 -1.061114006463945e+00 1.43304e-10 2.31364e-09 2 4.354192614868254e-01 4.354192619943277e-01 5.07502e-10 3.54857e-09 3 -1.073466034229625e+00 -1.073466034016032e+00 2.13593e-10 1.19342e-08 ----------------------------------------------------------------------------------------------------- 27 Cu 1 5.601275212146050e-01 5.601275161685839e-01 5.04602e-09 8.83219e-09 2 -1.995215724999465e+00 -1.995215719969567e+00 5.02990e-09 6.25401e-09 3 -1.809770932785890e-01 -1.809770935715155e-01 2.92927e-10 6.00845e-09 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -2.658630369547019e-01 -2.658630331036885e-01 3.85101e-09 4.17487e-09 2 4.329842416100670e-01 4.329842378251266e-01 3.78494e-09 3.34403e-09 3 -2.695499494956000e-01 -2.695499494422011e-01 5.33988e-11 3.02437e-09 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -9.838210270777974e-01 -9.838210271565969e-01 7.87995e-11 1.81196e-08 * 2 -1.402196461093355e+00 -1.402196460218091e+00 8.75264e-10 3.84212e-09 3 4.576456599531089e-01 4.576456725933085e-01 1.26402e-08 4.54413e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -2.743245343589046e-01 -2.743245327720865e-01 1.58682e-09 1.05093e-08 2 8.304389312564906e-01 8.304389323498204e-01 1.09333e-09 1.26523e-10 3 -1.992593296693869e-01 -1.992593299458109e-01 2.76424e-10 3.65539e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 2.681892568465102e-01 2.681892568214533e-01 2.50568e-11 4.47014e-09 2 -1.332215386626294e+00 -1.332215387237244e+00 6.10950e-10 6.28550e-10 3 4.890325567462070e-01 4.890325567255913e-01 2.06157e-11 2.67023e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 6.234501524056246e-01 6.234501514811068e-01 9.24518e-10 1.46487e-09 2 5.366754782152373e-01 5.366754787910577e-01 5.75820e-10 1.82630e-09 3 5.836774131140599e-01 5.836774129247629e-01 1.89297e-10 2.56634e-09 ----------------------------------------------------------------------------------------------------- * 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 = 14, direction = 1: |F_model - F_numer| error = ----------------------- = 4.60752e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Zr | a0 = 4.5445245742797855 | (Configuration in file "config-Zr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 5.644315454689871e-01 5.644315444198529e-01 1.04913e-09 5.27997e-09 2 6.216762518010214e-01 6.216762510229209e-01 7.78100e-10 2.80762e-09 3 4.282877151277784e-01 4.282877162070585e-01 1.07928e-09 4.27949e-09 ----------------------------------------------------------------------------------------------------- 2 Zr 1 -2.876111599119768e-01 -2.876111599825176e-01 7.05409e-11 3.48603e-09 2 -1.814149383600177e-01 -1.814149382986360e-01 6.13817e-11 4.49384e-09 3 -9.243993733687426e-01 -9.243993733488745e-01 1.98681e-11 3.66241e-09 ----------------------------------------------------------------------------------------------------- 3 Zr 1 4.741179517698997e-01 4.741179514059689e-01 3.63931e-10 4.49475e-09 2 7.228548047689652e-01 7.228548048787523e-01 1.09787e-10 3.57760e-09 3 3.428058158106491e-01 3.428058163147708e-01 5.04122e-10 1.12820e-08 ----------------------------------------------------------------------------------------------------- 4 Zr 1 -9.746757732524363e-01 -9.746757723159284e-01 9.36508e-10 1.11892e-08 2 -8.651484638173756e-01 -8.651484638232444e-01 5.86875e-12 2.89755e-09 3 5.679194427040066e-01 5.679194430521259e-01 3.48119e-10 1.80673e-09 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -3.473972010057008e-01 -3.473972008310489e-01 1.74652e-10 7.09529e-09 2 -4.284769027100181e-01 -4.284769031344496e-01 4.24431e-10 1.81309e-09 3 2.191188746755587e-01 2.191188744230883e-01 2.52470e-10 1.06347e-09 ----------------------------------------------------------------------------------------------------- 6 Zr 1 -7.632489201553947e-01 -7.632489202501339e-01 9.47392e-11 1.59511e-09 2 7.545007767995772e-01 7.545007763399086e-01 4.59669e-10 3.63081e-09 3 9.897343544520909e-01 9.897343547347539e-01 2.82663e-10 8.22695e-09 ----------------------------------------------------------------------------------------------------- 7 Zr 1 -8.903941543353274e-01 -8.903941535445747e-01 7.90753e-10 2.57235e-09 2 1.229101107989230e+00 1.229101108082368e+00 9.31377e-11 8.62732e-09 3 3.718266963208732e-01 3.718266973567081e-01 1.03583e-09 6.23348e-09 ----------------------------------------------------------------------------------------------------- 8 Zr 1 1.291508630952150e+00 1.291508631038113e+00 8.59630e-11 1.75407e-09 2 -2.516680190481804e-01 -2.516680195791381e-01 5.30958e-10 2.68687e-09 3 1.400941899307274e+00 1.400941899953019e+00 6.45745e-10 8.00389e-10 ----------------------------------------------------------------------------------------------------- 9 Zr 1 5.180984954708173e-01 5.180984953575831e-01 1.13234e-10 1.19968e-09 2 3.315253104038416e-01 3.315253094281053e-01 9.75736e-10 1.22411e-08 3 9.078964846809177e-01 9.078964839577182e-01 7.23200e-10 2.36772e-09 ----------------------------------------------------------------------------------------------------- 10 Zr 1 -7.052353291952730e-01 -7.052353285617778e-01 6.33495e-10 8.29607e-09 2 1.061449736520520e-01 1.061449727589525e-01 8.93100e-10 1.82362e-09 3 6.433716858910108e-01 6.433716863527770e-01 4.61766e-10 3.10844e-09 ----------------------------------------------------------------------------------------------------- 11 Zr 1 8.161191284871065e-01 8.161191290613680e-01 5.74261e-10 1.10732e-08 2 1.420492950568371e+00 1.420492950270079e+00 2.98292e-10 2.10717e-09 3 -1.896597630771774e+00 -1.896597630193616e+00 5.78158e-10 4.43812e-09 ----------------------------------------------------------------------------------------------------- 12 Zr 1 3.545597478215080e-01 3.545597473461726e-01 4.75335e-10 4.52019e-09 2 2.152575675692499e-01 2.152575685135343e-01 9.44284e-10 1.34955e-09 3 -1.188513713739915e+00 -1.188513713823523e+00 8.36076e-11 2.00701e-09 ----------------------------------------------------------------------------------------------------- 13 Zr 1 9.942314167793804e-01 9.942314161675311e-01 6.11849e-10 6.37031e-09 2 -1.048259573713064e+00 -1.048259573615530e+00 9.75335e-11 2.23462e-09 3 4.336378247527374e-01 4.336378257683853e-01 1.01565e-09 4.35070e-09 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -7.187845407863761e-01 -7.187845405834515e-01 2.02925e-10 2.99420e-09 2 -8.889385591305559e-01 -8.889385583998276e-01 7.30728e-10 4.11011e-09 3 6.947308193708130e-01 6.947308192573727e-01 1.13440e-10 3.09587e-09 ----------------------------------------------------------------------------------------------------- 15 Zr 1 3.195704503686159e-01 3.195704504806933e-01 1.12077e-10 2.02743e-09 2 4.479878016639275e-01 4.479878022220216e-01 5.58094e-10 1.72591e-08 3 -7.168462926839629e-01 -7.168462921345213e-01 5.49442e-10 6.87163e-09 ----------------------------------------------------------------------------------------------------- 16 Zr 1 -3.110330293768807e-01 -3.110330294173501e-01 4.04694e-11 2.92650e-09 2 -6.512362493498499e-01 -6.512362474926845e-01 1.85717e-09 3.16104e-09 3 8.393777088811425e-01 8.393777089599742e-01 7.88317e-11 2.80616e-08 * ----------------------------------------------------------------------------------------------------- 17 Zr 1 3.958592519529480e-01 3.958592514078633e-01 5.45085e-10 2.14891e-09 2 8.585947411003808e-01 8.585947411873218e-01 8.69410e-11 7.77595e-09 3 -9.249688049671959e-01 -9.249688046831938e-01 2.84002e-10 6.00284e-09 ----------------------------------------------------------------------------------------------------- 18 Zr 1 1.201317248998172e-01 1.201317232720717e-01 1.62775e-09 5.23666e-09 2 -1.898615266214225e+00 -1.898615265747503e+00 4.66722e-10 1.86454e-08 3 6.781405728377764e-01 6.781405724098793e-01 4.27897e-10 1.00646e-08 ----------------------------------------------------------------------------------------------------- 19 Zr 1 4.640932193626373e-01 4.640932193352303e-01 2.74070e-11 2.93995e-09 2 9.638063521559069e-01 9.638063518640222e-01 2.91885e-10 1.06289e-08 3 -3.183043863466613e-01 -3.183043867335835e-01 3.86922e-10 6.48632e-09 ----------------------------------------------------------------------------------------------------- 20 Zr 1 7.322678454087529e-01 7.322678455206029e-01 1.11850e-10 3.86014e-09 2 4.525400940579120e-01 4.525400944105837e-01 3.52672e-10 1.18934e-08 3 -7.325511956738509e-01 -7.325511957317573e-01 5.79065e-11 2.71637e-09 ----------------------------------------------------------------------------------------------------- 21 Zr 1 2.682479347591721e-01 2.682479351436074e-01 3.84435e-10 3.46805e-09 2 7.413122034148770e-01 7.413122032785238e-01 1.36353e-10 3.70936e-09 3 -2.007483281642264e-01 -2.007483307574219e-01 2.59320e-09 5.69034e-09 ----------------------------------------------------------------------------------------------------- 22 Zr 1 -5.576133980044594e-01 -5.576133982018239e-01 1.97364e-10 2.90981e-09 2 -6.788378853619396e-01 -6.788378834859389e-01 1.87600e-09 8.30624e-09 3 8.026415507579765e-02 8.026415465610624e-02 4.19691e-10 4.62952e-09 ----------------------------------------------------------------------------------------------------- 23 Zr 1 -1.415709389156668e+00 -1.415709389074081e+00 8.25870e-11 1.36621e-08 2 1.291720279485131e+00 1.291720278378298e+00 1.10683e-09 5.91499e-10 3 -1.280906407661112e+00 -1.280906407556646e+00 1.04466e-10 4.18811e-09 ----------------------------------------------------------------------------------------------------- 24 Zr 1 9.948200972004937e-01 9.948200985606005e-01 1.36011e-09 7.39628e-10 2 -3.233385976911780e-01 -3.233385977619749e-01 7.07969e-11 1.56005e-09 3 -3.891971873199438e-01 -3.891971902644802e-01 2.94454e-09 7.44327e-09 ----------------------------------------------------------------------------------------------------- 25 Zr 1 -1.255771407329002e+00 -1.255771407972691e+00 6.43688e-10 5.19974e-09 2 -1.839673226993536e+00 -1.839673227669210e+00 6.75674e-10 5.54450e-09 3 1.098655116788217e+00 1.098655117889830e+00 1.10161e-09 6.32615e-09 ----------------------------------------------------------------------------------------------------- 26 Zr 1 1.773977194900197e+00 1.773977194442538e+00 4.57659e-10 2.50090e-09 2 5.694358082957877e-01 5.694358113196782e-01 3.02389e-09 4.47676e-09 3 -6.621132761193200e-01 -6.621132745437752e-01 1.57554e-09 4.49505e-09 ----------------------------------------------------------------------------------------------------- 27 Zr 1 3.260248452101759e-01 3.260248463835980e-01 1.17342e-09 4.34866e-09 2 3.614628487874740e-01 3.614628487729810e-01 1.44930e-11 1.06666e-08 3 -6.369199649762753e-01 -6.369199641888411e-01 7.87434e-10 2.49558e-09 ----------------------------------------------------------------------------------------------------- 28 Zr 1 -4.715300696796220e-01 -4.715300686177977e-01 1.06182e-09 6.93342e-09 2 1.143409314457492e-01 1.143409305937600e-01 8.51989e-10 6.07482e-09 3 7.392628319736412e-01 7.392628312611700e-01 7.12471e-10 4.96886e-09 ----------------------------------------------------------------------------------------------------- 29 Zr 1 1.092495802018215e+00 1.092495803284228e+00 1.26601e-09 1.21787e-09 2 3.657060412737455e-01 3.657060412724042e-01 1.34132e-12 1.60019e-08 3 1.579380230422323e+00 1.579380231266574e+00 8.44250e-10 7.62414e-09 ----------------------------------------------------------------------------------------------------- 30 Zr 1 -8.794801005163868e-01 -8.794801005497820e-01 3.33952e-11 2.07739e-09 2 -1.181458429702367e+00 -1.181458429385725e+00 3.16642e-10 1.95058e-09 3 -7.942800482856680e-01 -7.942800488737739e-01 5.88106e-10 2.35608e-09 ----------------------------------------------------------------------------------------------------- 31 Zr 1 -1.252828373963354e+00 -1.252828373122812e+00 8.40541e-10 3.71188e-09 2 -3.922846136828365e-01 -3.922846122247649e-01 1.45807e-09 1.00668e-09 3 -1.017168521138718e+00 -1.017168522505323e+00 1.36660e-09 2.79797e-09 ----------------------------------------------------------------------------------------------------- 32 Zr 1 -6.692424361620157e-01 -6.692424383497035e-01 2.18769e-09 2.83908e-09 2 -9.391101194580576e-01 -9.391101193419195e-01 1.16138e-10 3.43824e-10 3 -3.318370978552415e-01 -3.318370989966368e-01 1.14140e-09 9.16378e-09 ----------------------------------------------------------------------------------------------------- * 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 = 18, direction = 1: |F_model - F_numer| error = ----------------------- = 1.35497e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Cu Zr | a0 = 4.176026936278322 | (Configuration in file "config-CuZr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 1.389026895315536e+00 1.389026895894996e+00 5.79460e-10 2.29324e-09 2 8.558137371464691e-01 8.558137379879820e-01 8.41513e-10 6.82251e-09 3 1.187655015936466e+00 1.187655015612800e+00 3.23666e-10 8.67168e-09 ----------------------------------------------------------------------------------------------------- 2 Zr 1 -6.892224624025695e-01 -6.892224648213686e-01 2.41880e-09 7.41145e-09 2 -1.138208544585111e+00 -1.138208545102722e+00 5.17611e-10 2.06869e-09 3 4.294122736278781e-01 4.294122746702730e-01 1.04239e-09 2.93795e-08 * ----------------------------------------------------------------------------------------------------- 3 Cu 1 9.276135690949480e-02 9.276135588808940e-02 1.02141e-09 1.94741e-09 2 1.101384913156815e+00 1.101384917097202e+00 3.94039e-09 2.09014e-09 3 -6.912288166455062e-01 -6.912288166450398e-01 4.66405e-13 7.09701e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 6.017906642646285e-01 6.017906639005404e-01 3.64088e-10 1.65038e-09 2 -4.972319316695017e-01 -4.972319330035347e-01 1.33403e-09 6.41960e-09 3 -2.333610161376920e-01 -2.333610162667201e-01 1.29028e-10 1.50899e-08 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -8.815484454393225e-01 -8.815484439901339e-01 1.44919e-09 4.40890e-09 2 8.637495877181040e-01 8.637495851783532e-01 2.53975e-09 6.35178e-09 3 7.401526140833846e-01 7.401526140446127e-01 3.87719e-11 1.95423e-09 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -5.507356293351231e-01 -5.507356293554186e-01 2.02955e-11 2.73093e-09 2 6.160838265910860e-02 6.160838248079533e-02 1.78313e-10 1.98108e-09 3 1.002998480548249e+00 1.002998481416093e+00 8.67844e-10 2.46177e-09 ----------------------------------------------------------------------------------------------------- 7 Zr 1 -2.478123862396650e-01 -2.478123861654961e-01 7.41689e-11 2.66386e-09 2 9.937589922106878e-01 9.937589929811476e-01 7.70460e-10 6.96341e-09 3 5.467786088890036e-01 5.467786078761701e-01 1.01283e-09 7.55774e-09 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -1.261490559556084e+00 -1.261490559873963e+00 3.17879e-10 9.15377e-09 2 -1.246148272489044e+00 -1.246148272061094e+00 4.27950e-10 6.64820e-09 3 -6.854113534172864e-01 -6.854113512620909e-01 2.15520e-09 6.75501e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 3.241146982657114e-01 3.241146990320440e-01 7.66333e-10 2.52318e-09 2 -1.955140258339338e-01 -1.955140266401817e-01 8.06248e-10 6.99302e-10 3 3.255079682960704e-01 3.255079680330361e-01 2.63034e-10 1.82999e-09 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -6.640164120312243e-01 -6.640164113185277e-01 7.12697e-10 4.58438e-09 2 -8.340817205650459e-01 -8.340817216416594e-01 1.07661e-09 1.80410e-09 3 -2.305495649577154e-01 -2.305495663665846e-01 1.40887e-09 2.24615e-09 ----------------------------------------------------------------------------------------------------- 11 Zr 1 9.208871745380666e-01 9.208871726407154e-01 1.89735e-09 5.93539e-09 2 6.245053565083343e-01 6.245053559218682e-01 5.86466e-10 1.20849e-09 3 1.085446173515709e+00 1.085446173274301e+00 2.41407e-10 1.83913e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 7.058054560659427e-01 7.058054553358090e-01 7.30134e-10 2.26486e-09 2 -7.199522562811015e-01 -7.199522518460777e-01 4.43502e-09 5.97365e-09 3 2.080638417200673e-01 2.080638418181476e-01 9.80803e-11 3.98387e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 4.463801398437851e-01 4.463801381837618e-01 1.66002e-09 4.32093e-09 2 7.039301779073421e-01 7.039301779473875e-01 4.00454e-11 4.51545e-09 3 9.897516223201057e-01 9.897516210892088e-01 1.23090e-09 1.65068e-08 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -6.965704511581580e-01 -6.965704506796524e-01 4.78506e-10 4.11721e-09 2 -8.292210031596614e-01 -8.292210024816853e-01 6.77976e-10 4.02582e-09 3 8.576929335412925e-01 8.576929321443488e-01 1.39694e-09 7.84772e-09 ----------------------------------------------------------------------------------------------------- 15 Zr 1 2.488350082186114e-01 2.488350089758702e-01 7.57259e-10 7.39893e-09 2 9.074114492204494e-01 9.074114483100806e-01 9.10369e-10 3.04486e-09 3 -2.314960416412271e+00 -2.314960416151766e+00 2.60505e-10 2.43999e-09 ----------------------------------------------------------------------------------------------------- 16 Zr 1 4.392231762169801e-01 4.392231802865718e-01 4.06959e-09 8.47875e-09 2 -5.686391597081379e-01 -5.686391595742599e-01 1.33878e-10 1.19406e-08 3 9.284314399479812e-01 9.284314395459534e-01 4.02028e-10 8.24150e-08 * ----------------------------------------------------------------------------------------------------- 17 Cu 1 8.051174450054986e-01 8.051174430846949e-01 1.92080e-09 2.65487e-09 2 1.203647113817525e+00 1.203647113552367e+00 2.65158e-10 3.26587e-09 3 2.645966047304542e-01 2.645966060122825e-01 1.28183e-09 1.84867e-09 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -1.326666396160064e-01 -1.326666406899563e-01 1.07395e-09 5.24638e-10 2 -6.405930741866633e-01 -6.405930754851413e-01 1.29848e-09 6.03491e-09 3 -4.006951449390423e-01 -4.006951449542743e-01 1.52319e-11 2.97242e-08 * ----------------------------------------------------------------------------------------------------- 19 Cu 1 -2.424140917861919e-02 -2.424140787061675e-02 1.30800e-09 1.94382e-09 2 1.157545728676048e+00 1.157545727983326e+00 6.92721e-10 4.34682e-09 3 -1.012064566360616e+00 -1.012064566950698e+00 5.90082e-10 3.58476e-09 ----------------------------------------------------------------------------------------------------- 20 Zr 1 7.503508485461113e-01 7.503508478487375e-01 6.97374e-10 3.44256e-09 2 -8.660268190073895e-01 -8.660268198568679e-01 8.49478e-10 3.38427e-09 3 -6.254065946070185e-01 -6.254065947408909e-01 1.33872e-10 2.91976e-09 ----------------------------------------------------------------------------------------------------- 21 Cu 1 2.699965299306744e-01 2.699965302829694e-01 3.52295e-10 5.43947e-09 2 1.079040011861648e+00 1.079040011418215e+00 4.43433e-10 4.33641e-09 3 2.462328510410588e-01 2.462328506358840e-01 4.05175e-10 4.12731e-09 ----------------------------------------------------------------------------------------------------- 22 Zr 1 1.905948328990567e-01 1.905948327605935e-01 1.38463e-10 2.01176e-09 2 -3.122627847717016e+00 -3.122627846911942e+00 8.05074e-10 1.95151e-09 3 9.633221602463359e-01 9.633221598197553e-01 4.26581e-10 3.97104e-09 ----------------------------------------------------------------------------------------------------- 23 Zr 1 -1.122050830786729e+00 -1.122050830629908e+00 1.56821e-10 2.66024e-09 2 1.793466805106408e+00 1.793466805623668e+00 5.17260e-10 3.04264e-09 3 -1.614670479594679e+00 -1.614670480162967e+00 5.68288e-10 1.49474e-09 ----------------------------------------------------------------------------------------------------- 24 Cu 1 4.106690682126699e-01 4.106690689611414e-01 7.48472e-10 1.28393e-09 2 -8.304526865150046e-02 -8.304526843392461e-02 2.17576e-10 4.38077e-09 3 -1.091436770000653e+00 -1.091436769686596e+00 3.14057e-10 3.79659e-09 ----------------------------------------------------------------------------------------------------- 25 Zr 1 7.847760172188947e-01 7.847760164085228e-01 8.10372e-10 7.10587e-09 2 1.077691156210816e+00 1.077691156595789e+00 3.84973e-10 1.60902e-09 3 3.232299391965861e-01 3.232299390150457e-01 1.81540e-10 1.70544e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 1.130093680991840e-01 1.130093641522731e-01 3.94691e-09 5.84306e-09 2 -1.498847104152156e+00 -1.498847104016134e+00 1.36023e-10 1.57208e-09 3 -4.674337012038748e-02 -4.674337053524233e-02 4.14855e-10 6.47466e-10 ----------------------------------------------------------------------------------------------------- 27 Zr 1 -6.120313649711207e-01 -6.120313657524945e-01 7.81374e-10 7.17145e-10 2 7.507551938930941e-01 7.507551931493098e-01 7.43784e-10 3.69966e-09 3 -5.936970573982592e-02 -5.936970493092036e-02 8.08906e-10 1.45132e-09 ----------------------------------------------------------------------------------------------------- 28 Cu 1 1.068988694590247e+00 1.068988695004010e+00 4.13763e-10 3.68337e-09 2 -1.069907717606441e+00 -1.069907717532766e+00 7.36751e-11 2.05154e-09 3 -9.012807868804548e-01 -9.012807860254549e-01 8.55000e-10 2.70254e-09 ----------------------------------------------------------------------------------------------------- 29 Zr 1 -2.615250287869482e+00 -2.615250288461125e+00 5.91644e-10 3.40936e-09 2 4.504373641422732e-01 4.504373641805389e-01 3.82657e-11 2.22226e-09 3 -5.879283628665350e-01 -5.879283631598402e-01 2.93305e-10 3.81802e-09 ----------------------------------------------------------------------------------------------------- 30 Zr 1 -4.058414438847735e-02 -4.058414403336190e-02 3.55115e-10 5.14406e-09 2 3.725785336190157e-01 3.725785334442175e-01 1.74798e-10 1.71177e-09 3 -1.461337280039836e-01 -1.461337268928805e-01 1.11110e-09 2.85970e-09 ----------------------------------------------------------------------------------------------------- 31 Zr 1 -1.688698834344631e-01 -1.688698842479872e-01 8.13524e-10 4.15631e-09 2 1.204029939675388e-01 1.204029938928909e-01 7.46479e-11 3.21036e-09 3 1.469364486339616e+00 1.469364486197599e+00 1.42017e-10 2.49141e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.447635322659503e-01 1.447635332940098e-01 1.02806e-09 5.72929e-09 2 -8.076827522089747e-01 -8.076827526861093e-01 4.77135e-10 1.16885e-09 3 -9.273963372965931e-01 -9.273963370896112e-01 2.06982e-10 6.09013e-09 ----------------------------------------------------------------------------------------------------- * 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 = 19, direction = 1: |F_model - F_numer| error = ----------------------- = 5.39574e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.39574e-08 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 5.39574e-08 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.