!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_WilsonMendelev_2015_NiZr__MO_306032198193_000 Supported species : Ni 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 = Ni | a0 = 3.518120765686035 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 2.207008692797719e-01 2.207008691071892e-01 1.72583e-10 1.28273e-09 2 -1.333127188058320e-01 -1.333127187632427e-01 4.25892e-11 4.74619e-10 3 -5.160623153460542e-01 -5.160623154126690e-01 6.66148e-11 2.77405e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -5.729138777344350e-01 -5.729138778806810e-01 1.46246e-10 2.02001e-10 2 1.227331092022111e+00 1.227331092109328e+00 8.72169e-11 8.44331e-10 3 8.668566400698894e-01 8.668566399508478e-01 1.19042e-10 1.76619e-09 ----------------------------------------------------------------------------------------------------- 3 Ni 1 6.895504182567462e-01 6.895504182702993e-01 1.35530e-11 2.14991e-10 2 9.584369055257312e-01 9.584369054867916e-01 3.89396e-11 2.76166e-09 3 1.366574046919486e+00 1.366574046881287e+00 3.81994e-11 6.21729e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 8.598981676658300e-01 8.598981675640792e-01 1.01751e-10 6.15954e-10 2 2.692102841507261e-01 2.692102842139379e-01 6.32119e-11 4.94239e-10 3 1.174608915969112e+00 1.174608915909360e+00 5.97520e-11 2.63196e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 5.419920368092738e-01 5.419920366855060e-01 1.23768e-10 2.60807e-10 2 3.842273164064831e-02 3.842273164208545e-02 1.43714e-12 6.54873e-10 3 -6.860579378152998e-02 -6.860579387686469e-02 9.53347e-11 6.01066e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -1.116635616280616e+00 -1.116635616066548e+00 2.14068e-10 5.25681e-10 2 8.399391965382217e-01 8.399391964853066e-01 5.29151e-11 3.94680e-10 3 1.053641818371273e+00 1.053641818450230e+00 7.89571e-11 2.17697e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.508369826753786e+00 1.508369826745182e+00 8.60378e-12 4.37820e-10 2 -2.739109895081797e+00 -2.739109894866090e+00 2.15707e-10 1.74079e-09 3 -3.363717628366816e+00 -3.363717628047651e+00 3.19166e-10 4.53645e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -2.738756902289861e+00 -2.738756902059532e+00 2.30330e-10 1.27349e-09 2 -6.339600096993889e-01 -6.339600099537537e-01 2.54365e-10 2.38974e-09 3 -8.559637746398883e-01 -8.559637745010935e-01 1.38795e-10 2.01528e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -2.021280621017212e-01 -2.021280621032000e-01 1.47876e-12 4.29858e-10 2 -2.954488543162804e+00 -2.954488543243813e+00 8.10099e-11 3.34894e-10 3 -3.353864869916436e+00 -3.353864870102168e+00 1.85732e-10 1.70841e-09 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -7.955372737879491e-01 -7.955372737454934e-01 4.24557e-11 9.95431e-10 2 3.182078354256738e-01 3.182078354146798e-01 1.09940e-11 2.89142e-09 3 -9.797205804467982e-01 -9.797205805451163e-01 9.83181e-11 1.27726e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 2.208516325498115e+00 2.208516325671272e+00 1.73157e-10 1.42757e-09 2 -1.536014402978875e+00 -1.536014403172953e+00 1.94078e-10 9.40950e-10 3 1.153741625702041e+00 1.153741625704449e+00 2.40852e-12 2.57010e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -5.222787718564656e-02 -5.222787715009952e-02 3.55470e-11 1.55150e-10 2 3.347095209380595e+00 3.347095209424419e+00 4.38241e-11 4.67182e-10 3 2.778699721445626e+00 2.778699721522096e+00 7.64699e-11 2.55702e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.950142814760448e+00 -1.950142814967875e+00 2.07427e-10 1.01549e-09 2 -2.175239103982861e+00 -2.175239103884726e+00 9.81357e-11 2.44190e-10 3 -3.107303070187923e+00 -3.107303070093600e+00 9.43223e-11 1.89527e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.178007267606236e-02 -1.178007240880319e-02 2.67259e-10 7.79047e-10 2 7.557979120028919e-01 7.557979122101299e-01 2.07238e-10 1.11653e-09 3 -9.439853169029307e-02 -9.439853145281937e-02 2.37474e-10 2.38514e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.267721499665502e+00 3.267721499683609e+00 1.81064e-11 2.78828e-09 2 -8.564913031040476e-01 -8.564913030748686e-01 2.91790e-11 2.08742e-10 3 2.204584569820430e+00 2.204584569838626e+00 1.81966e-11 2.38710e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 9.562982122022956e-01 9.562982121409803e-01 6.13153e-11 2.15915e-10 2 1.695049298800085e+00 1.695049299023956e+00 2.23872e-10 7.69426e-10 3 1.421521828177251e+00 1.421521828229440e+00 5.21885e-11 6.80654e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -7.517833819210463e-01 -7.517833819697054e-01 4.86591e-11 3.60343e-10 2 2.899856251053867e-01 2.899856248201441e-01 2.85243e-10 7.04318e-10 3 -1.245917413726073e+00 -1.245917413715480e+00 1.05924e-11 3.66003e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -5.555886950434591e-03 -5.555886932105297e-03 1.83293e-11 2.80106e-09 2 1.983954461846473e+00 1.983954461860375e+00 1.39022e-11 2.36318e-09 3 -2.694649818398901e+00 -2.694649818317608e+00 8.12928e-11 4.44063e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 8.531332792211298e-01 8.531332792404166e-01 1.92868e-11 7.70920e-10 2 -1.096596102569787e+00 -1.096596102716621e+00 1.46834e-10 1.03088e-09 3 1.019379695630767e+00 1.019379695628563e+00 2.20401e-12 5.21279e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 5.570035549425805e-01 5.570035549107955e-01 3.17850e-11 2.12192e-10 2 1.017354179307303e+00 1.017354179133151e+00 1.74152e-10 1.65683e-09 3 -3.315033660356898e-01 -3.315033660450969e-01 9.40714e-12 2.15281e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -2.669478216121208e+00 -2.669478216125038e+00 3.82938e-12 4.99627e-10 2 -1.689276752077272e-01 -1.689276751739457e-01 3.37815e-11 3.68424e-09 3 1.545024925102100e+00 1.545024925494876e+00 3.92776e-10 7.31537e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 8.314673228253641e-01 8.314673228920046e-01 6.66406e-11 4.70323e-10 2 3.187907246831398e+00 3.187907246819770e+00 1.16289e-11 3.43130e-10 3 2.019800753325471e+00 2.019800753713794e+00 3.88323e-10 5.75457e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -5.262109759632642e-01 -5.262109759878555e-01 2.45913e-11 5.00637e-10 2 4.723060270273731e-01 4.723060270546444e-01 2.72712e-11 8.07134e-10 3 3.505367285160255e-02 3.505367290866320e-02 5.70607e-11 7.74207e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.513561776842998e+00 1.513561776840582e+00 2.41585e-12 1.28193e-09 2 7.391343653539683e-01 7.391343653897035e-01 3.57352e-11 5.70870e-10 3 -1.836857838357875e-01 -1.836857837283925e-01 1.07395e-10 7.16133e-09 * ----------------------------------------------------------------------------------------------------- 25 Ni 1 -4.714493150409201e-01 -4.714493149865692e-01 5.43510e-11 2.77631e-09 2 -1.533926577954621e+00 -1.533926577855556e+00 9.90648e-11 5.20912e-11 3 7.350835932802176e-01 7.350835932561456e-01 2.40720e-11 8.49442e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -7.180742964195799e-01 -7.180742962870194e-01 1.32561e-10 4.87033e-10 2 6.240051690224641e-01 6.240051690992271e-01 7.67630e-11 3.38822e-10 3 -1.099301552070479e+00 -1.099301552078080e+00 7.60103e-12 8.54590e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.797289061346157e+00 1.797289061373301e+00 2.71441e-11 2.33291e-09 2 -3.919847983776164e+00 -3.919847983700031e+00 7.61333e-11 1.07475e-09 3 5.579197732865096e-02 5.579197729994719e-02 2.87038e-11 1.49603e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -2.068078309067237e+00 -2.068078309457752e+00 3.90514e-10 5.66477e-10 2 2.157244708818245e+00 2.157244708968900e+00 1.50655e-10 1.14399e-09 3 -2.444566794463496e-01 -2.444566794541831e-01 7.83346e-12 1.46184e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.602561711034584e+00 -1.602561711069629e+00 3.50451e-11 1.80674e-09 2 -1.249858412811769e+00 -1.249858412784370e+00 2.73990e-11 1.01345e-09 3 6.860404825402872e-01 6.860404826144046e-01 7.41175e-11 7.56778e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -9.591326965436183e-01 -9.591326966251403e-01 8.15220e-11 7.96501e-10 2 4.061414744504027e-01 4.061414744969256e-01 4.65229e-11 7.77372e-10 3 -1.026512779896462e+00 -1.026512779876926e+00 1.95366e-11 6.62749e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 6.637004373052064e-01 6.637004369946841e-01 3.10522e-10 6.20568e-10 2 -1.985297820091933e+00 -1.985297820323810e+00 2.31877e-10 5.80862e-10 3 9.408141698994272e-01 9.408141699192181e-01 1.97908e-11 5.05928e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 7.432444972638770e-01 7.432444972075485e-01 5.63285e-11 1.42816e-09 2 6.555468259779090e-01 6.555468260481346e-01 7.02256e-11 1.10355e-10 3 1.084455213518458e-01 1.084455214517136e-01 9.98678e-11 3.30875e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 14, direction = 1: |F_model - F_numer| error = ----------------------- = 2.26874e-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 = 4.5445243835449265 | (Configuration in file "config-Zr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 1.172579266015781e+00 1.172579266104648e+00 8.88671e-11 3.65795e-10 2 1.026196688588868e+00 1.026196688584524e+00 4.34341e-12 3.97173e-10 3 1.049421147493277e+00 1.049421147510387e+00 1.71092e-11 4.92808e-10 ----------------------------------------------------------------------------------------------------- 2 Zr 1 2.779483896456010e-01 2.779483896372427e-01 8.35826e-12 3.63028e-10 2 2.238180453778596e-02 2.238180452740303e-02 1.03829e-11 4.74514e-10 3 1.011500014746679e+00 1.011500014686773e+00 5.99063e-11 5.01678e-10 ----------------------------------------------------------------------------------------------------- 3 Zr 1 -1.069775503503007e+00 -1.069775503449827e+00 5.31799e-11 3.36231e-09 * 2 7.392053951911668e-01 7.392053951480626e-01 4.31042e-11 6.39398e-10 3 -2.986104121299231e-01 -2.986104121180583e-01 1.18648e-11 2.47130e-10 ----------------------------------------------------------------------------------------------------- 4 Zr 1 3.508502267858816e-01 3.508502268849959e-01 9.91143e-11 3.97070e-10 2 4.934505824264440e-01 4.934505823811545e-01 4.52894e-11 5.06723e-10 3 -6.905905840351544e-01 -6.905905835401108e-01 4.95044e-10 7.02021e-10 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -3.180540227534721e-01 -3.180540224887100e-01 2.64762e-10 2.54692e-09 * 2 -2.042769429187661e-01 -2.042769429277665e-01 9.00041e-12 2.84599e-10 3 -7.309589039412329e-01 -7.309589038981396e-01 4.30933e-11 2.60152e-10 ----------------------------------------------------------------------------------------------------- 6 Zr 1 1.457688213978546e-01 1.457688213879585e-01 9.89617e-12 2.62177e-09 * 2 5.075068927874794e-01 5.075068929434694e-01 1.55990e-10 1.87779e-10 3 -4.900305228709135e-01 -4.900305229038630e-01 3.29495e-11 6.53624e-10 ----------------------------------------------------------------------------------------------------- 7 Zr 1 6.730038729581109e-01 6.730038730034409e-01 4.53300e-11 1.61127e-10 2 -7.402167535403809e-01 -7.402167537233160e-01 1.82935e-10 3.56746e-10 3 9.801283228539468e-01 9.801283228545087e-01 5.61884e-13 8.57130e-10 ----------------------------------------------------------------------------------------------------- 8 Zr 1 -1.846504947219885e+00 -1.846504946860701e+00 3.59184e-10 5.42424e-10 2 8.462091203494351e-01 8.462091203478376e-01 1.59750e-12 7.63849e-10 3 9.783468733564032e-01 9.783468735570682e-01 2.00665e-10 3.40115e-10 ----------------------------------------------------------------------------------------------------- 9 Zr 1 9.492011675740272e-01 9.492011675882929e-01 1.42657e-11 3.59012e-10 2 1.460114805240490e-01 1.460114807529362e-01 2.28887e-10 8.29075e-11 3 1.449760817731668e+00 1.449760817544551e+00 1.87117e-10 3.04832e-10 ----------------------------------------------------------------------------------------------------- 10 Zr 1 -1.384780891846430e-01 -1.384780892113738e-01 2.67308e-11 2.26805e-10 2 -8.608941949166030e-01 -8.608941950108825e-01 9.42795e-11 3.62090e-10 3 2.924406966218668e-01 2.924406966606848e-01 3.88181e-11 1.30783e-10 ----------------------------------------------------------------------------------------------------- 11 Zr 1 -1.193446282487233e+00 -1.193446282664642e+00 1.77409e-10 6.31435e-10 2 1.089306162061274e+00 1.089306161968735e+00 9.25389e-11 1.54420e-09 3 -8.614813070049688e-01 -8.614813068776399e-01 1.27329e-10 6.48665e-10 ----------------------------------------------------------------------------------------------------- 12 Zr 1 1.272182358381589e+00 1.272182358333709e+00 4.78797e-11 4.45616e-10 2 -1.269716358263470e+00 -1.269716358138872e+00 1.24598e-10 2.99171e-10 3 1.736554171660384e-01 1.736554171147461e-01 5.12924e-11 9.28895e-10 ----------------------------------------------------------------------------------------------------- 13 Zr 1 -1.833378205650515e+00 -1.833378205581726e+00 6.87896e-11 2.92402e-10 2 -6.297804649887960e-01 -6.297804648628633e-01 1.25933e-10 3.48844e-10 3 -9.448714390682764e-01 -9.448714388855972e-01 1.82679e-10 6.90552e-10 ----------------------------------------------------------------------------------------------------- 14 Zr 1 5.208872578806983e-01 5.208872577951750e-01 8.55234e-11 3.05715e-10 2 5.450612395799318e-01 5.450612395989169e-01 1.89851e-11 2.88376e-10 3 -2.642161418136175e-01 -2.642161417576516e-01 5.59660e-11 1.01651e-09 ----------------------------------------------------------------------------------------------------- 15 Zr 1 8.168576810624201e-01 8.168576809772711e-01 8.51490e-11 1.00317e-09 2 -2.798018325858885e-01 -2.798018327447012e-01 1.58813e-10 2.09708e-10 3 9.558807094520850e-01 9.558807094674446e-01 1.53596e-11 7.23259e-10 ----------------------------------------------------------------------------------------------------- 16 Zr 1 -6.036877819386308e-01 -6.036877818967319e-01 4.18989e-11 3.60027e-10 2 -2.323410520116209e-01 -2.323410520661950e-01 5.45741e-11 3.57729e-10 3 1.122251665127562e+00 1.122251665129831e+00 2.26885e-12 1.59510e-10 ----------------------------------------------------------------------------------------------------- 17 Zr 1 5.321453903338983e-01 5.321453903541579e-01 2.02596e-11 3.49517e-10 2 -4.584581785471714e-01 -4.584581786283445e-01 8.11732e-11 2.36010e-10 3 -7.533624129836040e-01 -7.533624130685604e-01 8.49565e-11 3.83976e-10 ----------------------------------------------------------------------------------------------------- 18 Zr 1 6.754140587118400e-02 6.754140617418815e-02 3.03004e-10 6.38475e-10 2 -1.877498120854392e+00 -1.877498121014187e+00 1.59795e-10 2.82629e-10 3 1.076667633707518e-01 1.076667635889361e-01 2.18184e-10 2.60744e-09 * ----------------------------------------------------------------------------------------------------- 19 Zr 1 5.776592988167816e-01 5.776592988022582e-01 1.45234e-11 2.25753e-10 2 2.649753295016077e-01 2.649753296358063e-01 1.34199e-10 5.43780e-11 3 -7.176646013478930e-01 -7.176646015723736e-01 2.24481e-10 1.76465e-10 ----------------------------------------------------------------------------------------------------- 20 Zr 1 -2.608611092925167e-01 -2.608611091973508e-01 9.51659e-11 4.40246e-10 2 9.895493062208788e-01 9.895493062212284e-01 3.49609e-13 1.54697e-10 3 4.341395082541238e-01 4.341395085559628e-01 3.01839e-10 1.20475e-09 ----------------------------------------------------------------------------------------------------- 21 Zr 1 -5.792509835926476e-01 -5.792509838221431e-01 2.29496e-10 6.70247e-10 2 -5.126659362012127e-02 -5.126659366557525e-02 4.54540e-11 6.20730e-10 3 -4.225662097569858e-01 -4.225662095946484e-01 1.62337e-10 2.16738e-10 ----------------------------------------------------------------------------------------------------- 22 Zr 1 8.610123315472495e-02 8.610123287542608e-02 2.79299e-10 3.70486e-11 2 -3.738939014238867e-01 -3.738939012857571e-01 1.38130e-10 3.86139e-10 3 5.149193126549562e-01 5.149193126584116e-01 3.45546e-12 1.39023e-10 ----------------------------------------------------------------------------------------------------- 23 Zr 1 2.138563074573542e-01 2.138563074431391e-01 1.42151e-11 4.95287e-11 2 4.330227854504810e-01 4.330227855878890e-01 1.37408e-10 3.01272e-10 3 -1.082088292717493e-01 -1.082088292695417e-01 2.20758e-12 2.42931e-10 ----------------------------------------------------------------------------------------------------- 24 Zr 1 -5.506437246012091e-01 -5.506437244152039e-01 1.86005e-10 1.27969e-10 2 7.307365135765195e-01 7.307365133460840e-01 2.30435e-10 8.39637e-10 3 -7.744088039396461e-02 -7.744088033100691e-02 6.29577e-11 1.40425e-10 ----------------------------------------------------------------------------------------------------- 25 Zr 1 -7.369030708850907e-01 -7.369030710018012e-01 1.16711e-10 5.29489e-10 2 -5.104502159956406e-01 -5.104502165425960e-01 5.46955e-10 6.95651e-10 3 -9.669575644621253e-01 -9.669575643753694e-01 8.67559e-11 6.17971e-10 ----------------------------------------------------------------------------------------------------- 26 Zr 1 1.470510548246452e-01 1.470510548818989e-01 5.72537e-11 1.18471e-09 2 -7.659769427998762e-02 -7.659769440757030e-02 1.27583e-10 5.82720e-09 * 3 -6.085962687452474e-01 -6.085962687900063e-01 4.47589e-11 4.62054e-10 ----------------------------------------------------------------------------------------------------- 27 Zr 1 6.880186876943081e-01 6.880186877770874e-01 8.27793e-11 2.12730e-09 * 2 5.144222027883900e-01 5.144222027831026e-01 5.28744e-12 9.41990e-10 3 1.073364276249549e+00 1.073364276058999e+00 1.90550e-10 4.39363e-10 ----------------------------------------------------------------------------------------------------- 28 Zr 1 1.008276103963683e+00 1.008276103947746e+00 1.59375e-11 3.81983e-10 2 -6.058696706344971e-01 -6.058696706408747e-01 6.37757e-12 9.72075e-11 3 -7.562555980102068e-01 -7.562555980058911e-01 4.31566e-12 4.67376e-10 ----------------------------------------------------------------------------------------------------- 29 Zr 1 1.311401762553961e+00 1.311401762659687e+00 1.05726e-10 8.94666e-10 2 1.201271573428145e+00 1.201271573413815e+00 1.43303e-11 2.74780e-10 3 -1.635050376443636e-01 -1.635050377621612e-01 1.17798e-10 1.20203e-09 ----------------------------------------------------------------------------------------------------- 30 Zr 1 -9.241282471522891e-01 -9.241282472788672e-01 1.26578e-10 1.09978e-09 2 -4.586347142579296e-01 -4.586347142270497e-01 3.08799e-11 6.52986e-10 3 7.258227774187007e-01 7.258227776516869e-01 2.32986e-10 3.82152e-10 ----------------------------------------------------------------------------------------------------- 31 Zr 1 -8.635691616247694e-01 -8.635691616024294e-01 2.23400e-11 5.53675e-10 2 3.534683857664848e-01 3.534683859764633e-01 2.09978e-10 4.09151e-10 3 -9.451039185610698e-01 -9.451039180732043e-01 4.87866e-10 9.11477e-10 ----------------------------------------------------------------------------------------------------- 32 Zr 1 1.073508435134057e-01 1.073508433307091e-01 1.82697e-10 3.95028e-10 2 -1.273078773939789e+00 -1.273078773747898e+00 1.91891e-10 2.58044e-10 3 -1.068877670456314e+00 -1.068877670460038e+00 3.72435e-12 3.01829e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 18, direction = 1: |F_model - F_numer| error = ----------------------- = 4.48620e-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 = Ni Zr | a0 = 4.066844852505131 | (Configuration in file "config-NiZr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 9.501524318649712e-01 9.501524318153958e-01 4.95755e-11 6.37661e-10 2 5.486341241117179e-01 5.486341241401396e-01 2.84217e-11 5.95072e-11 3 4.582390128038765e-01 4.582390126462694e-01 1.57607e-10 2.47550e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -5.310184029444142e-01 -5.310184029412282e-01 3.18601e-12 1.16607e-10 2 -2.209727741773690e-02 -2.209727741980883e-02 2.07193e-12 3.08444e-10 3 6.680109343937539e-01 6.680109344678778e-01 7.41239e-11 9.41761e-10 ----------------------------------------------------------------------------------------------------- 3 Zr 1 -2.428788035680339e+00 -2.428788035670392e+00 9.94715e-12 6.92147e-10 2 -1.375740171108780e+00 -1.375740171073929e+00 3.48506e-11 1.17167e-09 3 -5.298746932287566e-01 -5.298746931997568e-01 2.89998e-11 1.61737e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.024757792608946e+00 1.024757792513645e+00 9.53007e-11 1.43605e-09 2 2.514937670879364e-01 2.514937671000525e-01 1.21161e-11 1.75259e-10 3 -9.731319861456131e-02 -9.731319851055470e-02 1.04007e-10 6.28265e-10 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -1.364288377992074e+00 -1.364288378089579e+00 9.75056e-11 4.88273e-10 2 -1.273995569864928e+00 -1.273995569739685e+00 1.25243e-10 3.31434e-10 3 -2.172925100062323e+00 -2.172925099965686e+00 9.66374e-11 1.54537e-09 ----------------------------------------------------------------------------------------------------- 6 Zr 1 9.593211762779034e-01 9.593211762521160e-01 2.57874e-11 7.02379e-09 * 2 1.902865282160698e+00 1.902865282490602e+00 3.29904e-10 1.35080e-10 3 -1.527280198616501e+00 -1.527280198566116e+00 5.03857e-11 2.96440e-10 ----------------------------------------------------------------------------------------------------- 7 Zr 1 1.178293194167572e+00 1.178293194343083e+00 1.75511e-10 2.60197e-10 2 -1.626638767711579e+00 -1.626638767507943e+00 2.03636e-10 2.51993e-10 3 2.171446660131274e+00 2.171446660002605e+00 1.28669e-10 1.50267e-09 ----------------------------------------------------------------------------------------------------- 8 Zr 1 -1.831835694232841e-01 -1.831835694779343e-01 5.46502e-11 9.32642e-10 2 3.116089051583504e+00 3.116089051433441e+00 1.50063e-10 7.90293e-10 3 9.486315472617811e-01 9.486315473207165e-01 5.89354e-11 1.63153e-09 ----------------------------------------------------------------------------------------------------- 9 Zr 1 7.393835166252497e-01 7.393835164964487e-01 1.28801e-10 2.14952e-09 2 -1.328665837361734e+00 -1.328665837559822e+00 1.98088e-10 3.73585e-10 3 1.141106432828231e+00 1.141106432791797e+00 3.64335e-11 2.94780e-10 ----------------------------------------------------------------------------------------------------- 10 Zr 1 1.720418569410073e+00 1.720418569412256e+00 2.18270e-12 6.56055e-10 2 -7.750707921034702e-01 -7.750707923437040e-01 2.40234e-10 1.23979e-09 3 6.380639231854982e-01 6.380639234842485e-01 2.98750e-10 8.21482e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -3.219089617585308e-01 -3.219089617309223e-01 2.76086e-11 1.68205e-09 2 7.102878914118711e-01 7.102878916669734e-01 2.55102e-10 3.84236e-10 3 -7.761366816069206e-01 -7.761366816062979e-01 6.22724e-13 2.20750e-09 ----------------------------------------------------------------------------------------------------- 12 Zr 1 -7.143215198261074e-01 -7.143215196823308e-01 1.43777e-10 3.57343e-10 2 -9.494048953155642e-01 -9.494048954629273e-01 1.47363e-10 9.59924e-10 3 5.039913337636938e-01 5.039913342596722e-01 4.95978e-10 6.09577e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 1.976503950789371e-01 1.976503951238459e-01 4.49088e-11 1.39054e-09 2 1.186071279709339e-01 1.186071278172923e-01 1.53642e-10 1.68856e-09 3 1.166460769088318e+00 1.166460769032748e+00 5.55700e-11 6.58747e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -8.697233676277771e-01 -8.697233683214700e-01 6.93693e-10 1.46590e-09 2 -5.485546285556241e-01 -5.485546285156181e-01 4.00060e-11 1.71354e-09 3 4.043847195605947e-01 4.043847195450903e-01 1.55044e-11 2.97619e-10 ----------------------------------------------------------------------------------------------------- 15 Zr 1 2.947061487683177e-01 2.947061485579965e-01 2.10321e-10 1.35969e-09 2 2.790454736940694e-03 2.790454817018311e-03 8.00776e-11 5.56622e-10 3 -9.249828434568834e-01 -9.249828435147412e-01 5.78578e-11 2.30455e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -1.186041637254166e+00 -1.186041637468246e+00 2.14080e-10 4.72882e-10 2 4.341743854617928e-02 4.341743855583199e-02 9.65271e-12 1.01398e-08 * 3 -4.656839592096909e-01 -4.656839592852455e-01 7.55546e-11 7.16326e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 9.048657842220534e-01 9.048657843206911e-01 9.86377e-11 1.23859e-09 2 8.399087616014036e-01 8.399087615100791e-01 9.13245e-11 9.85102e-10 3 -1.746335176714224e-01 -1.746335177316967e-01 6.02743e-11 3.49492e-10 ----------------------------------------------------------------------------------------------------- 18 Zr 1 -9.231119405587954e-01 -9.231119406128006e-01 5.40051e-11 2.59635e-10 2 8.534890201720392e-01 8.534890202982320e-01 1.26193e-10 2.24662e-09 3 2.292058767933415e+00 2.292058767981722e+00 4.83067e-11 1.48658e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 2.666841750338783e-02 2.666841744076478e-02 6.26230e-11 9.91149e-10 2 1.125032551848013e+00 1.125032551975700e+00 1.27686e-10 1.51735e-10 3 -1.219562559590681e+00 -1.219562559908003e+00 3.17322e-10 6.39715e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 7.917604218830276e-01 7.917604219423116e-01 5.92839e-11 2.90244e-10 2 -1.403745747768535e-01 -1.403745745679341e-01 2.08919e-10 5.55927e-10 3 -9.764187290097486e-01 -9.764187289386295e-01 7.11191e-11 5.52292e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 8.989222336697605e-01 8.989222335997443e-01 7.00162e-11 6.89460e-10 2 7.335801106823577e-01 7.335801105519247e-01 1.30433e-10 2.58682e-09 3 6.456672774968669e-01 6.456672775119594e-01 1.50925e-11 7.71465e-10 ----------------------------------------------------------------------------------------------------- 22 Zr 1 1.111473946535897e-01 1.111473946378027e-01 1.57870e-11 4.61285e-09 2 1.527975906075895e+00 1.527975906246477e+00 1.70582e-10 4.44090e-09 3 -2.248267701988080e+00 -2.248267701638844e+00 3.49236e-10 4.85950e-10 ----------------------------------------------------------------------------------------------------- 23 Zr 1 -8.166167962365180e-01 -8.166167962109727e-01 2.55452e-11 3.00059e-10 2 -1.950814664997337e+00 -1.950814665144150e+00 1.46813e-10 7.58394e-10 3 1.360916342337573e+00 1.360916342145176e+00 1.92397e-10 2.93805e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.315788862799943e+00 -1.315788862745491e+00 5.44516e-11 2.73324e-10 2 2.964412220022772e-01 2.964412220994668e-01 9.71895e-11 2.68208e-09 3 -5.391488942892354e-01 -5.391488942903093e-01 1.07392e-12 4.95388e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 1.120420361740485e+00 1.120420361758237e+00 1.77518e-11 3.81511e-09 2 1.125450735984522e-01 1.125450733149853e-01 2.83467e-10 1.94209e-10 3 -3.982920654981145e-01 -3.982920655412153e-01 4.31009e-11 5.85374e-10 ----------------------------------------------------------------------------------------------------- 26 Zr 1 -3.764805557274450e-01 -3.764805560161613e-01 2.88716e-10 1.55494e-09 2 -4.106162419386024e-01 -4.106162415846661e-01 3.53936e-10 9.56845e-10 3 -9.938067741401410e-02 -9.938067691844597e-02 4.95568e-10 6.68983e-10 ----------------------------------------------------------------------------------------------------- 27 Zr 1 -5.682586069354765e-01 -5.682586066733810e-01 2.62095e-10 3.07186e-09 2 -7.443126427452073e-01 -7.443126427960692e-01 5.08620e-11 5.41557e-09 * 3 -1.622863065330332e-01 -1.622863064294322e-01 1.03601e-10 1.00070e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 7.173110131927521e-01 7.173110130877064e-01 1.05046e-10 3.91908e-10 2 -4.453084712713097e-01 -4.453084712893814e-01 1.80718e-11 1.80777e-10 3 -6.961067381423807e-01 -6.961067382364995e-01 9.41188e-11 3.43695e-09 ----------------------------------------------------------------------------------------------------- 29 Zr 1 -5.080320940568035e-01 -5.080320940497950e-01 7.00850e-12 4.77967e-09 2 -1.014108573957488e+00 -1.014108574110924e+00 1.53436e-10 6.56135e-10 3 -1.854954959736721e-01 -1.854954959159002e-01 5.77719e-11 4.35510e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -2.529118768064391e-01 -2.529118768595245e-01 5.30854e-11 5.37219e-10 2 -2.916291670092284e-01 -2.916291668880461e-01 1.21182e-10 5.60306e-10 3 3.675539226567321e-01 3.675539226667038e-01 9.97163e-12 3.41033e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -3.656935381139974e-01 -3.656935381972893e-01 8.32919e-11 6.82138e-10 2 2.029398987337489e-01 2.029398987146659e-01 1.90830e-11 3.44078e-10 3 -1.111510941806214e-01 -1.111510942374603e-01 5.68390e-11 1.53525e-09 ----------------------------------------------------------------------------------------------------- 32 Zr 1 1.090389292075084e+00 1.090389292093618e+00 1.85341e-11 9.85680e-10 2 5.112345938114757e-01 5.112345938144456e-01 2.96985e-12 3.54567e-09 3 5.384088116450303e-01 5.384088113966721e-01 2.48358e-10 1.05104e-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 = 15, direction = 2: |F_model - F_numer| error = ----------------------- = 2.86970e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.86970e-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 2.86970e-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.