!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Mendelev_Sordelet_CuZr__MO_120596890176_004 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 = 3.63908481598 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 2.848745944818801e-01 2.848745941922431e-01 2.89637e-10 2.46870e-09 2 7.842285479292206e-02 7.842285450451715e-02 2.88405e-10 6.20790e-09 3 -1.531972495950494e-01 -1.531972493129298e-01 2.82120e-10 1.20263e-07 * ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.433497760922097e-01 -4.433497756898094e-01 4.02400e-10 9.65184e-09 2 8.955482182178753e-01 8.955482176248393e-01 5.93036e-10 6.27679e-09 3 9.857095875452276e-01 9.857095871138349e-01 4.31393e-10 6.40838e-09 ----------------------------------------------------------------------------------------------------- 3 Cu 1 4.172909792820134e-01 4.172909798192218e-01 5.37208e-10 2.93878e-09 2 6.608134010458268e-01 6.608134028728905e-01 1.82706e-09 2.85488e-09 3 4.421526682570593e-01 4.421526672686255e-01 9.88434e-10 2.78873e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 9.519929838823710e-01 9.519929838300305e-01 5.23405e-11 2.37151e-09 2 5.306500783779364e-01 5.306500809390946e-01 2.56116e-09 6.14149e-09 3 2.566651454910979e-01 2.566651439356991e-01 1.55540e-09 3.64018e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 4.035070695316981e-01 4.035070684874755e-01 1.04422e-09 4.73743e-09 2 2.344494092597027e-01 2.344494089224863e-01 3.37216e-10 1.68145e-09 3 3.565793205378681e-01 3.565793205964081e-01 5.85401e-11 8.92913e-09 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -9.132161761840762e-01 -9.132161749870406e-01 1.19704e-09 3.48784e-08 * 2 6.576377029434424e-01 6.576377038041772e-01 8.60735e-10 2.69048e-09 3 9.100294530934375e-01 9.100294529308073e-01 1.62630e-10 4.90141e-09 ----------------------------------------------------------------------------------------------------- 7 Cu 1 3.184859018986503e-01 3.184859032914956e-01 1.39285e-09 2.51686e-09 2 -8.166624938479528e-01 -8.166624931438673e-01 7.04085e-10 6.11689e-09 3 -1.019650470802875e+00 -1.019650471238978e+00 4.36102e-10 2.70463e-09 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -1.261850789436067e+00 -1.261850788477503e+00 9.58564e-10 3.10832e-09 2 -1.308937067190820e+00 -1.308937065831593e+00 1.35923e-09 8.04674e-09 3 -6.423587425479870e-01 -6.423587419576150e-01 5.90372e-10 4.58866e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 2.188890862662029e-01 2.188890870539842e-01 7.87781e-10 7.11634e-09 2 -1.096450435679766e+00 -1.096450435233931e+00 4.45835e-10 3.63831e-09 3 -9.787755777285904e-02 -9.787755739359875e-02 3.79260e-10 5.67488e-09 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -3.418700130439278e-01 -3.418700103710183e-01 2.67291e-09 1.31539e-08 2 3.854416343623772e-01 3.854416341910128e-01 1.71364e-10 9.43780e-09 3 -4.942718464168518e-01 -4.942718458540421e-01 5.62810e-10 6.34318e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -2.057937881841376e-01 -2.057937807201990e-01 7.46394e-09 2.09600e-08 2 -9.841197822981055e-01 -9.841197822172956e-01 8.08099e-11 1.50838e-09 3 2.128851007019519e-01 2.128850994204731e-01 1.28148e-09 1.29024e-08 ----------------------------------------------------------------------------------------------------- 12 Cu 1 3.093642845862971e-01 3.093642852919082e-01 7.05611e-10 8.64374e-09 2 4.385729570644360e-01 4.385729572845275e-01 2.20092e-10 9.97637e-09 3 3.881203548110516e-01 3.881203547384173e-01 7.26342e-11 2.90784e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -6.608469723102212e-01 -6.608469728596231e-01 5.49402e-10 1.01147e-09 2 -1.429108980278005e+00 -1.429108980466933e+00 1.88928e-10 1.21861e-08 3 -1.298649251771415e+00 -1.298649250996348e+00 7.75067e-10 3.97761e-09 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -3.457388253497157e-02 -3.457388158472672e-02 9.50245e-10 2.45918e-09 2 4.879580653437874e-01 4.879580649301810e-01 4.13606e-10 1.23605e-08 3 6.209737770507436e-02 6.209737764383520e-02 6.12392e-11 4.57681e-09 ----------------------------------------------------------------------------------------------------- 15 Cu 1 1.356123565174656e+00 1.356123565699133e+00 5.24477e-10 2.38050e-09 2 -1.169948402136521e+00 -1.169948402220325e+00 8.38043e-11 1.09959e-09 3 3.520693605511622e-01 3.520693604069249e-01 1.44237e-10 6.70190e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 8.265252922020666e-01 8.265252919164008e-01 2.85666e-10 2.77031e-09 2 1.001181015645155e+00 1.001181015485540e+00 1.59615e-10 6.48343e-09 3 6.680837705577929e-01 6.680837708045702e-01 2.46777e-10 9.30752e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -7.660329799366006e-01 -7.660329801757715e-01 2.39171e-10 7.66747e-09 2 -1.592087182657209e-01 -1.592087182156967e-01 5.00243e-11 4.84091e-09 3 -7.424961902560551e-01 -7.424961906784039e-01 4.22349e-10 1.28584e-08 ----------------------------------------------------------------------------------------------------- 18 Cu 1 1.333307616401351e+00 1.333307615197420e+00 1.20393e-09 1.39734e-08 2 1.088537781531279e+00 1.088537779603773e+00 1.92751e-09 1.43456e-08 3 2.339028808446070e-01 2.339028796868293e-01 1.15778e-09 6.96978e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 6.637701481390834e-01 6.637701480428250e-01 9.62584e-11 1.85948e-09 2 1.742683977287503e-01 1.742683979844323e-01 2.55682e-10 5.17794e-09 3 5.474943343588621e-02 5.474943401914015e-02 5.83254e-10 1.79005e-09 ----------------------------------------------------------------------------------------------------- 20 Cu 1 7.302413871966467e-01 7.302413861340099e-01 1.06264e-09 1.34483e-08 2 7.040872433829412e-01 7.040872432892125e-01 9.37287e-11 2.08201e-09 3 -4.892147934086218e-01 -4.892147931878288e-01 2.20793e-10 3.91884e-09 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.248000099931603e+00 -1.248000100816966e+00 8.85364e-10 1.18778e-08 2 5.901521318369241e-01 5.901521309892821e-01 8.47642e-10 2.40079e-09 3 2.666704866072462e-01 2.666704870641202e-01 4.56874e-10 7.74150e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -2.252222085547309e-01 -2.252222084766246e-01 7.81064e-11 3.31690e-09 2 1.571457749453159e+00 1.571457747791867e+00 1.66129e-09 1.19971e-08 3 1.037304258593725e+00 1.037304259372467e+00 7.78742e-10 1.35965e-08 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -5.712311934504145e-01 -5.712311937680931e-01 3.17679e-10 4.99152e-10 2 5.084821724594663e-01 5.084821724474293e-01 1.20369e-11 2.86901e-09 3 -3.925181661122307e-01 -3.925181660320883e-01 8.01423e-11 1.94061e-09 ----------------------------------------------------------------------------------------------------- 24 Cu 1 3.242575256062609e-01 3.242575255889176e-01 1.73433e-11 9.94343e-10 2 3.393588542179208e-01 3.393588545836604e-01 3.65740e-10 9.78673e-09 3 -1.212908282117223e+00 -1.212908282498179e+00 3.80956e-10 6.69386e-09 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -3.332868807449225e-01 -3.332868810961570e-01 3.51234e-10 4.63271e-09 2 -8.884741278165175e-01 -8.884741338036375e-01 5.98712e-09 3.86998e-08 * 3 5.090201289277979e-01 5.090201285820039e-01 3.45794e-10 8.78687e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.061114006320631e+00 -1.061114006501780e+00 1.81149e-10 2.68869e-09 2 4.354192614868289e-01 4.354192612263609e-01 2.60468e-10 3.80845e-09 3 -1.073466034229631e+00 -1.073466033774733e+00 4.54898e-10 5.12167e-09 ----------------------------------------------------------------------------------------------------- 27 Cu 1 5.601275212146252e-01 5.601275178921149e-01 3.32251e-09 1.12332e-08 2 -1.995215724999478e+00 -1.995215723560327e+00 1.43915e-09 6.58878e-08 * 3 -1.809770932785802e-01 -1.809770942430626e-01 9.64482e-10 2.26663e-09 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -2.658630369547147e-01 -2.658630331879289e-01 3.76679e-09 7.41543e-09 2 4.329842416100783e-01 4.329842406001657e-01 1.00991e-09 5.01213e-09 3 -2.695499494955947e-01 -2.695499483686327e-01 1.12696e-09 5.58579e-09 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -9.838210270778052e-01 -9.838210300369421e-01 2.95914e-09 1.71079e-08 2 -1.402196461093351e+00 -1.402196461346930e+00 2.53579e-10 6.12961e-09 3 4.576456599531099e-01 4.576456563870666e-01 3.56604e-09 2.20068e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -2.743245343589026e-01 -2.743245347353747e-01 3.76472e-10 5.38218e-09 2 8.304389312564923e-01 8.304389324339442e-01 1.17745e-09 6.82971e-09 3 -1.992593296693834e-01 -1.992593295528248e-01 1.16559e-10 2.34808e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 2.681892568465128e-01 2.681892566984765e-01 1.48036e-10 6.27642e-09 2 -1.332215386626291e+00 -1.332215386705872e+00 7.95810e-11 1.81107e-09 3 4.890325567462091e-01 4.890325564507947e-01 2.95414e-10 6.36996e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 6.234501524056222e-01 6.234501521529446e-01 2.52678e-10 1.08856e-08 2 5.366754782152279e-01 5.366754782388162e-01 2.35884e-11 1.22515e-08 3 5.836774131140535e-01 5.836774134046776e-01 2.90624e-10 1.67165e-08 ----------------------------------------------------------------------------------------------------- * 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 = 11, direction = 1: |F_model - F_numer| error = --------------------------------- = 3.62690e-08 max{(|F_model|+|F_numer|)/2, 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 = 4.54452457428 | (Configuration in file "config-Zr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 5.644315454689662e-01 5.644315454160039e-01 5.29623e-11 2.50998e-08 2 6.216762518010097e-01 6.216762516392230e-01 1.61787e-10 2.62256e-08 3 4.282877151277623e-01 4.282877141730531e-01 9.54709e-10 2.58999e-09 ----------------------------------------------------------------------------------------------------- 2 Zr 1 -2.876111599119368e-01 -2.876111602977353e-01 3.85799e-10 5.22994e-09 2 -1.814149383600164e-01 -1.814149367896775e-01 1.57034e-09 6.15828e-09 3 -9.243993733687674e-01 -9.243993730924337e-01 2.76334e-10 1.21749e-08 ----------------------------------------------------------------------------------------------------- 3 Zr 1 4.741179517699211e-01 4.741179560931437e-01 4.32322e-09 1.15076e-08 2 7.228548047689490e-01 7.228548056645362e-01 8.95587e-10 7.67573e-09 3 3.428058158106687e-01 3.428058156085722e-01 2.02097e-10 3.67616e-09 ----------------------------------------------------------------------------------------------------- 4 Zr 1 -9.746757732524608e-01 -9.746757723920808e-01 8.60380e-10 1.70964e-08 2 -8.651484638173712e-01 -8.651484646355356e-01 8.18164e-10 2.35603e-09 3 5.679194427040387e-01 5.679194420513886e-01 6.52650e-10 9.39491e-09 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -3.473972010057266e-01 -3.473972012645065e-01 2.58780e-10 4.61504e-09 2 -4.284769027100295e-01 -4.284769023909506e-01 3.19079e-10 4.73458e-09 3 2.191188746755377e-01 2.191188755574736e-01 8.81936e-10 1.08552e-09 ----------------------------------------------------------------------------------------------------- 6 Zr 1 -7.632489201553794e-01 -7.632489195320201e-01 6.23359e-10 9.44385e-09 2 7.545007767995874e-01 7.545007765844901e-01 2.15097e-10 8.65127e-09 3 9.897343544520802e-01 9.897343550392408e-01 5.87161e-10 8.46769e-09 ----------------------------------------------------------------------------------------------------- 7 Zr 1 -8.903941543353145e-01 -8.903941548020696e-01 4.66755e-10 9.08140e-09 2 1.229101107989218e+00 1.229101109336063e+00 1.34685e-09 8.82915e-09 3 3.718266963208859e-01 3.718266949424497e-01 1.37844e-09 1.03693e-08 ----------------------------------------------------------------------------------------------------- 8 Zr 1 1.291508630952131e+00 1.291508629701850e+00 1.25028e-09 4.15171e-09 2 -2.516680190481411e-01 -2.516680166568169e-01 2.39132e-09 2.93300e-07 * 3 1.400941899307304e+00 1.400941899496958e+00 1.89653e-10 4.58527e-09 ----------------------------------------------------------------------------------------------------- 9 Zr 1 5.180984954708077e-01 5.180984948693890e-01 6.01419e-10 2.37074e-09 2 3.315253104038516e-01 3.315253089123003e-01 1.49155e-09 1.26210e-08 3 9.078964846809047e-01 9.078964835117118e-01 1.16919e-09 2.42039e-07 * ----------------------------------------------------------------------------------------------------- 10 Zr 1 -7.052353291952771e-01 -7.052353298990124e-01 7.03735e-10 6.25023e-09 2 1.061449736520597e-01 1.061449733332206e-01 3.18839e-10 6.18173e-09 3 6.433716858910065e-01 6.433716860391778e-01 1.48171e-10 2.96075e-09 ----------------------------------------------------------------------------------------------------- 11 Zr 1 8.161191284871373e-01 8.161191286558420e-01 1.68705e-10 1.08378e-09 2 1.420492950568352e+00 1.420492949431306e+00 1.13705e-09 3.16838e-08 * 3 -1.896597630771746e+00 -1.896597631426471e+00 6.54725e-10 1.90525e-08 ----------------------------------------------------------------------------------------------------- 12 Zr 1 3.545597478214980e-01 3.545597476131580e-01 2.08340e-10 2.47449e-09 2 2.152575675692554e-01 2.152575671728481e-01 3.96407e-10 2.92020e-09 3 -1.188513713739919e+00 -1.188513714538111e+00 7.98193e-10 4.47424e-09 ----------------------------------------------------------------------------------------------------- 13 Zr 1 9.942314167793758e-01 9.942314195770308e-01 2.79765e-09 1.53086e-08 2 -1.048259573713084e+00 -1.048259574150231e+00 4.37147e-10 7.18386e-09 3 4.336378247527310e-01 4.336378249653992e-01 2.12668e-10 6.68873e-09 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -7.187845407863699e-01 -7.187845412093606e-01 4.22991e-10 6.25564e-09 2 -8.889385591305499e-01 -8.889385597345538e-01 6.04004e-10 4.59148e-09 3 6.947308193708036e-01 6.947308193505934e-01 2.02102e-11 1.66982e-08 ----------------------------------------------------------------------------------------------------- 15 Zr 1 3.195704503686243e-01 3.195704498390011e-01 5.29623e-10 6.60911e-09 2 4.479878016639142e-01 4.479878007791386e-01 8.84776e-10 3.50461e-09 3 -7.168462926839494e-01 -7.168462925956911e-01 8.82583e-11 8.49891e-10 ----------------------------------------------------------------------------------------------------- 16 Zr 1 -3.110330293768842e-01 -3.110330307864695e-01 1.40959e-09 9.75492e-09 2 -6.512362493498347e-01 -6.512362493501981e-01 3.63376e-13 5.16773e-09 3 8.393777088811478e-01 8.393777084256528e-01 4.55495e-10 7.06703e-09 ----------------------------------------------------------------------------------------------------- 17 Zr 1 3.958592519529338e-01 3.958592534522930e-01 1.49936e-09 2.15623e-09 2 8.585947411003728e-01 8.585947411496302e-01 4.92574e-11 5.35568e-09 3 -9.249688049672092e-01 -9.249688042585050e-01 7.08704e-10 7.91345e-09 ----------------------------------------------------------------------------------------------------- 18 Zr 1 1.201317248998314e-01 1.201317250202512e-01 1.20420e-10 6.23222e-09 2 -1.898615266214188e+00 -1.898615266104613e+00 1.09575e-10 7.40421e-09 3 6.781405728377640e-01 6.781405737029055e-01 8.65142e-10 1.96576e-08 ----------------------------------------------------------------------------------------------------- 19 Zr 1 4.640932193626505e-01 4.640932196766283e-01 3.13978e-10 2.69752e-09 2 9.638063521559006e-01 9.638063506700647e-01 1.48584e-09 5.35024e-09 3 -3.183043863466462e-01 -3.183043872277082e-01 8.81062e-10 2.12241e-09 ----------------------------------------------------------------------------------------------------- 20 Zr 1 7.322678454087536e-01 7.322678456522933e-01 2.43540e-10 1.65235e-08 2 4.525400940579218e-01 4.525400926019773e-01 1.45594e-09 1.82229e-09 3 -7.325511956738437e-01 -7.325511955980533e-01 7.57905e-11 1.47786e-08 ----------------------------------------------------------------------------------------------------- 21 Zr 1 2.682479347591646e-01 2.682479353557449e-01 5.96580e-10 2.74873e-08 2 7.413122034148748e-01 7.413122034306162e-01 1.57414e-11 7.55878e-09 3 -2.007483281642462e-01 -2.007483280657190e-01 9.85272e-11 8.51081e-09 ----------------------------------------------------------------------------------------------------- 22 Zr 1 -5.576133980044565e-01 -5.576133972459363e-01 7.58520e-10 9.03279e-09 2 -6.788378853619258e-01 -6.788378862630914e-01 9.01166e-10 8.42181e-09 3 8.026415507578935e-02 8.026415271121914e-02 2.36457e-09 1.15175e-08 ----------------------------------------------------------------------------------------------------- 23 Zr 1 -1.415709389156663e+00 -1.415709387835751e+00 1.32091e-09 2.75034e-09 2 1.291720279485126e+00 1.291720278845998e+00 6.39128e-10 1.06394e-08 3 -1.280906407661102e+00 -1.280906409483903e+00 1.82280e-09 8.85556e-09 ----------------------------------------------------------------------------------------------------- 24 Zr 1 9.948200972004728e-01 9.948200966347157e-01 5.65757e-10 5.81506e-09 2 -3.233385976911642e-01 -3.233385969954902e-01 6.95674e-10 1.02106e-08 3 -3.891971873199471e-01 -3.891971883364500e-01 1.01650e-09 5.07304e-09 ----------------------------------------------------------------------------------------------------- 25 Zr 1 -1.255771407329006e+00 -1.255771405829728e+00 1.49928e-09 4.38402e-09 2 -1.839673226993556e+00 -1.839673226994052e+00 4.95382e-13 3.15874e-09 3 1.098655116788210e+00 1.098655114490309e+00 2.29790e-09 1.25689e-08 ----------------------------------------------------------------------------------------------------- 26 Zr 1 1.773977194900209e+00 1.773977198983834e+00 4.08363e-09 1.37657e-08 2 5.694358082958049e-01 5.694358069776212e-01 1.31818e-09 7.45018e-09 3 -6.621132761193209e-01 -6.621132784800516e-01 2.36073e-09 6.27328e-09 ----------------------------------------------------------------------------------------------------- 27 Zr 1 3.260248452101869e-01 3.260248431945545e-01 2.01563e-09 5.50829e-09 2 3.614628487874435e-01 3.614628485425542e-01 2.44889e-10 1.19062e-09 3 -6.369199649762703e-01 -6.369199642993217e-01 6.76949e-10 8.83474e-09 ----------------------------------------------------------------------------------------------------- 28 Zr 1 -4.715300696796323e-01 -4.715300695470367e-01 1.32596e-10 4.40908e-09 2 1.143409314457608e-01 1.143409324316428e-01 9.85882e-10 1.18502e-08 3 7.392628319736491e-01 7.392628315361108e-01 4.37538e-10 7.34531e-09 ----------------------------------------------------------------------------------------------------- 29 Zr 1 1.092495802018196e+00 1.092495801684989e+00 3.33206e-10 8.45376e-09 2 3.657060412737205e-01 3.657060407773310e-01 4.96390e-10 1.02674e-08 3 1.579380230422315e+00 1.579380229033597e+00 1.38872e-09 1.20188e-08 ----------------------------------------------------------------------------------------------------- 30 Zr 1 -8.794801005163759e-01 -8.794801003379413e-01 1.78435e-10 2.88756e-09 2 -1.181458429702361e+00 -1.181458428997716e+00 7.04645e-10 3.35833e-09 3 -7.942800482856828e-01 -7.942800484161373e-01 1.30455e-10 4.49742e-09 ----------------------------------------------------------------------------------------------------- 31 Zr 1 -1.252828373963349e+00 -1.252828372641450e+00 1.32190e-09 2.76632e-09 2 -3.922846136828487e-01 -3.922846135103480e-01 1.72501e-10 1.31777e-09 3 -1.017168521138717e+00 -1.017168521935585e+00 7.96868e-10 3.42995e-09 ----------------------------------------------------------------------------------------------------- 32 Zr 1 -6.692424361620304e-01 -6.692424366864412e-01 5.24411e-10 1.18977e-08 2 -9.391101194580497e-01 -9.391101196133398e-01 1.55290e-10 1.43579e-09 3 -3.318370978552303e-01 -3.318370975779635e-01 2.77267e-10 4.99747e-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 dicontinuities. Maximum error obtained for particle = 22, direction = 3: |F_model - F_numer| error = --------------------------------- = 2.94599e-08 max{(|F_model|+|F_numer|)/2, 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 = 4.03094990171 | (Configuration in file "config-CuZr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 9.224251432182574e-01 9.224251437486228e-01 5.30365e-10 3.20263e-08 * 2 8.030675649921347e-01 8.030675662278697e-01 1.23573e-09 2.75526e-09 3 7.542475112969741e-01 7.542475126469451e-01 1.34997e-09 6.10212e-09 ----------------------------------------------------------------------------------------------------- 2 Zr 1 -1.245781703235957e+00 -1.245781701538316e+00 1.69764e-09 1.46182e-08 2 -1.413324143340407e+00 -1.413324140972290e+00 2.36812e-09 4.91156e-09 3 -4.803537310528344e-01 -4.803537314759383e-01 4.23104e-10 1.50131e-08 ----------------------------------------------------------------------------------------------------- 3 Zr 1 -3.535772757163121e-01 -3.535772800557151e-01 4.33940e-09 5.11322e-09 2 -3.592089185420499e-01 -3.592089180252171e-01 5.16833e-10 1.95673e-08 3 3.992548361780325e-01 3.992548367882259e-01 6.10193e-10 5.10161e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 3.053924122940471e-01 3.053924130562201e-01 7.62173e-10 2.62823e-09 2 6.710931992580469e-01 6.710931971775982e-01 2.08045e-09 2.02099e-07 * 3 -6.711787350838975e-01 -6.711787319532493e-01 3.13065e-09 2.65022e-09 ----------------------------------------------------------------------------------------------------- 5 Zr 1 7.554303911079402e-01 7.554303915062470e-01 3.98307e-10 7.03275e-09 2 5.293469899194075e-01 5.293469864447806e-01 3.47463e-09 5.10011e-09 3 4.805558450911200e-01 4.805558459108705e-01 8.19750e-10 1.60841e-08 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -1.140885145993428e-01 -1.140885141006751e-01 4.98668e-10 4.51395e-09 2 -6.125447348768919e-01 -6.125447341607799e-01 7.16112e-10 4.23962e-09 3 5.289538603617905e-01 5.289538598384670e-01 5.23323e-10 1.03109e-08 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -1.019371286260433e+00 -1.019371288377784e+00 2.11735e-09 7.31320e-09 2 4.339624755541619e-01 4.339624748863629e-01 6.67799e-10 1.17765e-08 3 -4.339390902061314e-01 -4.339390920107118e-01 1.80458e-09 7.21035e-09 ----------------------------------------------------------------------------------------------------- 8 Zr 1 -1.057972903609303e+00 -1.057972902995004e+00 6.14299e-10 2.02328e-09 2 -1.390369446711059e+00 -1.390369446804710e+00 9.36506e-11 1.61176e-09 3 -6.379508591544890e-01 -6.379508591302953e-01 2.41938e-11 1.16458e-09 ----------------------------------------------------------------------------------------------------- 9 Zr 1 -1.104796595595624e+00 -1.104796594715942e+00 8.79682e-10 4.36116e-09 2 -4.178783399613095e-01 -4.178783396218778e-01 3.39432e-10 2.37510e-08 3 1.787966838268242e-01 1.787966831885736e-01 6.38251e-10 5.36326e-09 ----------------------------------------------------------------------------------------------------- 10 Zr 1 -2.803613393666406e-01 -2.803613402581453e-01 8.91505e-10 8.74704e-09 2 5.896928712699105e-01 5.896928709795566e-01 2.90354e-10 7.11763e-09 3 -1.739497818520311e-01 -1.739497813918940e-01 4.60137e-10 7.34516e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 1.807472117997056e+00 1.807472117364421e+00 6.32636e-10 3.09046e-09 2 -8.071432937327231e-01 -8.071432907605680e-01 2.97216e-09 1.01356e-08 3 -1.108039080329009e+00 -1.108039080709780e+00 3.80771e-10 3.21224e-08 * ----------------------------------------------------------------------------------------------------- 12 Zr 1 -5.235942720570977e-01 -5.235942707871316e-01 1.26997e-09 8.37341e-09 2 7.805337122535424e-01 7.805337116144782e-01 6.39064e-10 3.24719e-09 3 -6.128503241095546e-01 -6.128503239743460e-01 1.35209e-10 1.00329e-08 ----------------------------------------------------------------------------------------------------- 13 Zr 1 1.391039051445326e+00 1.391039051184543e+00 2.60782e-10 3.51909e-09 2 1.320771538255901e+00 1.320771540182718e+00 1.92682e-09 6.74962e-09 3 -1.008407558591372e+00 -1.008407566194517e+00 7.60314e-09 1.39292e-08 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -7.624389799226200e-01 -7.624389804995548e-01 5.76935e-10 1.42588e-09 2 -5.912724844515675e-01 -5.912724846673215e-01 2.15754e-10 3.37293e-09 3 5.554485691578573e-01 5.554485693687253e-01 2.10868e-10 2.75707e-09 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -3.635550669991907e-01 -3.635550677049013e-01 7.05711e-10 1.37442e-08 2 6.694757491419999e-01 6.694757488592011e-01 2.82799e-10 7.77134e-09 3 1.090422044660039e-01 1.090422047375349e-01 2.71531e-10 1.59607e-08 ----------------------------------------------------------------------------------------------------- 16 Zr 1 1.166398265782376e+00 1.166398265249796e+00 5.32580e-10 8.68925e-09 2 -1.856660238120756e-01 -1.856660250495730e-01 1.23750e-09 2.81988e-08 3 8.563197360502421e-01 8.563197336443263e-01 2.40592e-09 2.77944e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.141846824604387e+00 -1.141846824238947e+00 3.65441e-10 4.01124e-09 2 -1.216860131279702e+00 -1.216860131014591e+00 2.65110e-10 4.21340e-08 * 3 -7.736646544420045e-01 -7.736646550643410e-01 6.22337e-10 3.27904e-09 ----------------------------------------------------------------------------------------------------- 18 Cu 1 1.881274174357460e+00 1.881274174422511e+00 6.50506e-11 1.79377e-08 2 7.940370499885697e-01 7.940370478426766e-01 2.14589e-09 8.69034e-09 3 -1.124571073331988e+00 -1.124571073648780e+00 3.16792e-10 1.84411e-08 ----------------------------------------------------------------------------------------------------- 19 Zr 1 1.157768087349961e+00 1.157768088926010e+00 1.57605e-09 2.62026e-08 2 -1.010386493911288e+00 -1.010386494091223e+00 1.79935e-10 6.17388e-09 3 -4.223607734583726e-02 -4.223607627078548e-02 1.07505e-09 3.60059e-09 ----------------------------------------------------------------------------------------------------- 20 Zr 1 -2.272149315642982e+00 -2.272149313634175e+00 2.00881e-09 4.35376e-09 2 8.130246333682092e-02 8.130246293638636e-02 4.00435e-10 1.13060e-08 3 1.806964591148929e+00 1.806964593563185e+00 2.41426e-09 1.95797e-09 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -5.926842623071572e-01 -5.926842611688374e-01 1.13832e-09 7.48423e-09 2 -4.418799217805345e-01 -4.418799204249990e-01 1.35554e-09 2.12260e-09 3 -1.203870168848157e-01 -1.203870211064919e-01 4.22168e-09 7.81541e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.767399857706489e+00 1.767399859126155e+00 1.41967e-09 1.28236e-08 2 6.799888380096371e-01 6.799888385936568e-01 5.84020e-10 1.83887e-08 3 8.759729612310102e-01 8.759729637819772e-01 2.55097e-09 6.59635e-09 ----------------------------------------------------------------------------------------------------- 23 Cu 1 6.717143137254243e-01 6.717143158049749e-01 2.07955e-09 3.43637e-09 2 -8.271621043143613e-01 -8.271621049516207e-01 6.37259e-10 7.78829e-09 3 -4.934792603232711e-02 -4.934792699508764e-02 9.62761e-10 2.52465e-09 ----------------------------------------------------------------------------------------------------- 24 Zr 1 -8.203106614748538e-01 -8.203106615073995e-01 3.25457e-11 1.28907e-08 2 3.768409673519997e-01 3.768409661980400e-01 1.15396e-09 4.26806e-08 * 3 7.092008547462898e-01 7.092008558840349e-01 1.13775e-09 4.95550e-09 ----------------------------------------------------------------------------------------------------- 25 Zr 1 -2.783116386259927e+00 -2.783116386249935e+00 9.99245e-12 8.11475e-09 2 -1.833301326741503e+00 -1.833301326783129e+00 4.16256e-11 7.96623e-10 3 -6.813308629081681e-01 -6.813308628668908e-01 4.12773e-11 3.26932e-10 ----------------------------------------------------------------------------------------------------- 26 Zr 1 1.538793903773744e+00 1.538793905192974e+00 1.41923e-09 8.77181e-09 2 3.069418735622595e+00 3.069418734934589e+00 6.88006e-10 7.63656e-09 3 5.938534147782819e-01 5.938534159339007e-01 1.15562e-09 8.64888e-09 ----------------------------------------------------------------------------------------------------- 27 Zr 1 1.631942145599857e+00 1.631942145921324e+00 3.21468e-10 6.02483e-09 2 8.518700697206525e-01 8.518700687329888e-01 9.87664e-10 1.35151e-09 3 2.572538511402818e+00 2.572538511970714e+00 5.67896e-10 9.07464e-09 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -4.341729980958292e-01 -4.341729964828209e-01 1.61301e-09 4.91220e-09 2 -2.761142998736195e-01 -2.761142990202838e-01 8.53336e-10 4.34998e-09 3 -1.440110976897264e-01 -1.440110976743484e-01 1.53779e-11 4.39357e-09 ----------------------------------------------------------------------------------------------------- 29 Zr 1 1.457478685238560e+00 1.457478689040631e+00 3.80207e-09 1.49859e-09 2 1.203559876374817e+00 1.203559876729970e+00 3.55153e-10 5.24939e-09 3 -7.656387437531680e-01 -7.656387443698481e-01 6.16680e-10 3.41356e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -9.967131979896270e-01 -9.967131979557444e-01 3.38826e-11 5.84984e-09 2 -9.487523725676090e-01 -9.487523714112613e-01 1.15635e-09 3.22797e-09 3 -2.249279096618604e-01 -2.249279095278102e-01 1.34050e-10 5.10981e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -3.848263027971921e-01 -3.848263018162713e-01 9.80921e-10 2.64133e-09 2 2.389132929039653e-01 2.389132954863186e-01 2.58235e-09 4.68139e-09 3 -5.701773525915792e-01 -5.701773524421003e-01 1.49479e-10 3.60321e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -2.031706630620229e-01 -2.031706632610219e-01 1.98999e-10 1.90321e-09 2 -7.620113580574611e-01 -7.620113578391146e-01 2.18347e-10 2.08067e-09 3 -7.981877047153787e-01 -7.981877042722889e-01 4.43090e-10 2.27584e-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 dicontinuities. Maximum error obtained for particle = 21, direction = 3: |F_model - F_numer| error = --------------------------------- = 3.50675e-08 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.62690e-08 Machine precision = 2.22045e-16 Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 3.62690e-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. 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.