!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_001 Supported species : Ni W 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 = 3.5213918685913086 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 3.952605637106374e-01 3.952605637183072e-01 7.66975e-12 7.31920e-09 * 2 -3.541364683198138e-01 -3.541364683267322e-01 6.91835e-12 4.41528e-11 3 -4.686552835295452e-01 -4.686552835283676e-01 1.17761e-12 2.41759e-09 * ----------------------------------------------------------------------------------------------------- 2 Ni 1 -3.353962158679781e+00 -3.353962158695208e+00 1.54263e-11 5.55822e-10 2 3.078579203282710e+00 3.078579203333227e+00 5.05165e-11 1.21815e-10 3 4.362702134230079e-01 4.362702134249952e-01 1.98735e-12 2.33036e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 8.468686559933196e-01 8.468686560095222e-01 1.62026e-11 1.75462e-10 2 5.494034068162647e-01 5.494034068092177e-01 7.04692e-12 2.35408e-10 3 -7.701397107345227e-01 -7.701397107328980e-01 1.62470e-12 5.53780e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.123374325081189e+00 1.123374325072209e+00 8.98082e-12 5.22906e-09 * 2 7.922352482187457e-01 7.922352481815433e-01 3.72024e-11 2.20152e-10 3 6.657392292333973e-01 6.657392292384037e-01 5.00633e-12 6.17976e-11 ----------------------------------------------------------------------------------------------------- 5 Ni 1 1.113893396393648e+00 1.113893396373786e+00 1.98626e-11 2.26048e-11 2 -3.768528557448586e+00 -3.768528557473009e+00 2.44231e-11 2.57037e-10 3 1.072664306476933e+00 1.072664306502821e+00 2.58884e-11 3.39660e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.184089939948282e+00 1.184089939909683e+00 3.85991e-11 1.49094e-10 2 1.813130979022350e+00 1.813130979003073e+00 1.92766e-11 6.81470e-11 3 1.664326441482958e-01 1.664326441371206e-01 1.11753e-11 1.93793e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 9.000031084169121e-01 9.000031084083058e-01 8.60634e-12 2.76941e-10 2 -4.387174406534299e+00 -4.387174406544011e+00 9.71223e-12 1.67669e-10 3 -4.955250083042250e+00 -4.955250083043075e+00 8.25118e-13 4.68182e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -2.466598570686502e+00 -2.466598570620772e+00 6.57301e-11 2.03975e-10 2 -1.452082566251510e+00 -1.452082566111746e+00 1.39764e-10 2.47377e-10 3 -8.572784572041666e-01 -8.572784571962441e-01 7.92255e-12 3.03485e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -3.356748382953986e-01 -3.356748381674995e-01 1.27899e-10 8.77224e-10 2 -1.305526941045775e+00 -1.305526941053149e+00 7.37321e-12 1.13677e-10 3 -1.165080254997311e+00 -1.165080254989431e+00 7.88059e-12 1.49376e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -1.514581440552508e+00 -1.514581440545917e+00 6.59073e-12 6.48587e-10 2 1.356230578952654e+00 1.356230578960412e+00 7.75757e-12 1.27085e-10 3 -2.197284907460234e+00 -2.197284907481772e+00 2.15383e-11 4.79423e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -1.143072771700526e+00 -1.143072771730375e+00 2.98492e-11 9.09075e-10 2 -1.877161694546657e+00 -1.877161694534759e+00 1.18985e-11 1.20850e-09 3 2.706882173294355e+00 2.706882173440265e+00 1.45910e-10 9.78376e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 3.995943168643807e-01 3.995943168570664e-01 7.31432e-12 2.64696e-10 2 9.483580603711896e-01 9.483580603729534e-01 1.76381e-12 9.25898e-11 3 9.016348244230246e-01 9.016348243925145e-01 3.05100e-11 5.86359e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.649809796013743e+00 -2.649809796049952e+00 3.62088e-11 3.31481e-10 2 -3.662143837361960e+00 -3.662143837387566e+00 2.56062e-11 1.46674e-09 * 3 -5.053540352258542e+00 -5.053540352264167e+00 5.62483e-12 4.10667e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.283586487311364e+00 1.283586487299414e+00 1.19500e-11 5.75330e-10 2 2.264948314588405e+00 2.264948314585819e+00 2.58593e-12 2.11750e-10 3 -7.389977966189869e-01 -7.389977966101290e-01 8.85791e-12 1.44831e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 4.412471318582233e+00 4.412471318535914e+00 4.63185e-11 3.03980e-10 2 -1.707876617081076e+00 -1.707876617071657e+00 9.41913e-12 1.68155e-10 3 2.208230501253964e+00 2.208230501274946e+00 2.09814e-11 3.41976e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 1.542763103659312e+00 1.542763103615979e+00 4.33329e-11 2.17351e-10 2 2.992105221985303e+00 2.992105222110941e+00 1.25638e-10 3.63416e-10 3 1.960845730338834e+00 1.960845730369545e+00 3.07103e-11 1.27541e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -1.525281453271933e+00 -1.525281453304212e+00 3.22795e-11 2.93874e-10 2 -1.943434474433946e+00 -1.943434474413917e+00 2.00293e-11 2.72689e-10 3 -2.459595121665239e+00 -2.459595121625298e+00 3.99418e-11 9.53331e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 9.177935654097283e-01 9.177935654972774e-01 8.75491e-11 2.43300e-10 2 2.815912805334111e+00 2.815912805406433e+00 7.23217e-11 4.32568e-10 3 -1.143522237761997e+00 -1.143522237733490e+00 2.85072e-11 6.78575e-09 * ----------------------------------------------------------------------------------------------------- 19 Ni 1 7.639392772168568e-01 7.639392772488602e-01 3.20034e-11 2.66183e-10 2 -1.694686113703453e+00 -1.694686113502523e+00 2.00930e-10 2.79839e-10 3 1.320590457763737e+00 1.320590457802052e+00 3.83142e-11 1.88965e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -4.651659424462205e-02 -4.651659431282752e-02 6.82055e-11 2.56156e-10 2 2.694076291407160e+00 2.694076291313587e+00 9.35727e-11 3.48904e-10 3 1.682467540082882e+00 1.682467540083559e+00 6.77236e-13 4.58504e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -2.846232229117104e+00 -2.846232229161944e+00 4.48406e-11 4.54445e-10 2 -1.727442453749494e-01 -1.727442453892579e-01 1.43084e-11 3.30310e-10 3 7.673199245326133e-01 7.673199244911360e-01 4.14774e-11 2.82039e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 1.480454401265328e+00 1.480454401267143e+00 1.81499e-12 2.15406e-10 2 5.050814749226709e+00 5.050814749245550e+00 1.88409e-11 2.94792e-10 3 3.800219897778771e+00 3.800219897788510e+00 9.73843e-12 7.36129e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 1.391303905906454e-01 1.391303905932913e-01 2.64594e-12 8.45299e-11 2 1.645727124418480e-01 1.645727124491854e-01 7.33738e-12 1.62666e-10 3 5.824246525989031e-01 5.824246525730532e-01 2.58499e-11 1.90014e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 7.759698929636203e-01 7.759698929054943e-01 5.81259e-11 2.47330e-09 * 2 9.600576383822126e-01 9.600576383457883e-01 3.64243e-11 4.83397e-10 3 -6.363476855810246e-01 -6.363476855870712e-01 6.04661e-12 1.15110e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -6.401582347196757e-01 -6.401582347427971e-01 2.31214e-11 2.22058e-10 2 -1.607785397523024e+00 -1.607785397550763e+00 2.77391e-11 2.26323e-10 3 -7.107864742662974e-01 -7.107864742258765e-01 4.04209e-11 2.84940e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.137806718025969e+00 -1.137806718019247e+00 6.72262e-12 2.16254e-11 2 1.877052202366968e+00 1.877052202313912e+00 5.30562e-11 9.83542e-11 3 -2.426806827429321e+00 -2.426806827438714e+00 9.39382e-12 7.74692e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 2.725450210366486e+00 2.725450210371477e+00 4.99112e-12 4.55296e-10 2 -6.340758997463100e+00 -6.340758997482805e+00 1.97051e-11 4.14631e-10 3 1.569819764416271e+00 1.569819764466697e+00 5.04257e-11 2.93871e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -3.217009096601473e+00 -3.217009096593193e+00 8.28004e-12 4.32756e-11 2 3.334146667746659e+00 3.334146667719904e+00 2.67546e-11 7.84905e-09 * 3 3.967345209073436e-01 3.967345209144867e-01 7.14312e-12 3.39389e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.800246049291890e+00 -1.800246049323483e+00 3.15932e-11 2.30764e-10 2 -1.668531849643941e+00 -1.668531849675507e+00 3.15667e-11 2.99245e-10 3 1.158082466730174e+00 1.158082466750480e+00 2.03058e-11 4.08539e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 5.283659082315075e-01 5.283659082336171e-01 2.10953e-12 5.35226e-10 2 1.390522406045514e+00 1.390522405978873e+00 6.66411e-11 3.67737e-11 3 6.874919029952924e-01 6.874919029873571e-01 7.93532e-12 5.39580e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 9.594274811745370e-01 9.594274811577058e-01 1.68312e-11 2.76119e-10 2 -1.647116068907006e+00 -1.647116068911447e+00 4.44023e-12 3.20666e-10 3 6.783034415100034e-01 6.783034415511593e-01 4.11559e-11 5.93572e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 1.184513608021136e+00 1.184513608018881e+00 2.25509e-12 7.31182e-11 2 1.507541749450294e+00 1.507541749458134e+00 7.84039e-12 5.03033e-11 3 8.211310006416367e-01 8.211310006783474e-01 3.67107e-11 5.21726e-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 = 20, direction = 1: |F_model - F_numer| error = ----------------------- = 1.46626e-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. MONOATOMIC STRUCTURE -- Species = W | a0 = 4.01169490814209 | (Configuration in file "config-W.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 1.802600187149370e+00 1.802600187143698e+00 5.67191e-12 6.17184e-11 2 1.765392400588644e+00 1.765392400593260e+00 4.61564e-12 7.24321e-11 3 1.478472834235391e+00 1.478472834242948e+00 7.55640e-12 8.15375e-10 ----------------------------------------------------------------------------------------------------- 2 W 1 -1.188047202104996e-01 -1.188047201885999e-01 2.18997e-11 1.47798e-10 2 -9.506066502715974e-01 -9.506066502698287e-01 1.76870e-12 3.01083e-10 3 9.304305293346374e-01 9.304305292748267e-01 5.98107e-11 1.19946e-09 ----------------------------------------------------------------------------------------------------- 3 W 1 -4.469642324904006e-01 -4.469642324815238e-01 8.87679e-12 2.08947e-10 2 1.355862242033988e+00 1.355862242028655e+00 5.33240e-12 3.42570e-11 3 -1.450820238016341e-01 -1.450820238110619e-01 9.42779e-12 2.21011e-10 ----------------------------------------------------------------------------------------------------- 4 W 1 8.898444136879694e-01 8.898444136807417e-01 7.22766e-12 6.83874e-11 2 5.032978579124797e-01 5.032978579294328e-01 1.69531e-11 7.15478e-11 3 -3.456527371807898e-01 -3.456527371971947e-01 1.64049e-11 9.90197e-11 ----------------------------------------------------------------------------------------------------- 5 W 1 5.580442543780721e-01 5.580442543806461e-01 2.57394e-12 1.88194e-11 2 2.862085359850156e+00 2.862085359847212e+00 2.94342e-12 3.75743e-10 3 2.124426194177459e+00 2.124426194178081e+00 6.22169e-13 9.86398e-11 ----------------------------------------------------------------------------------------------------- 6 W 1 -2.309916835648685e+00 -2.309916835644876e+00 3.80895e-12 8.51546e-11 2 -6.088726770898990e-01 -6.088726770522410e-01 3.76580e-11 8.27846e-11 3 2.757040860023350e+00 2.757040860025662e+00 2.31148e-12 6.76730e-11 ----------------------------------------------------------------------------------------------------- 7 W 1 -2.267640376862348e+00 -2.267640376839334e+00 2.30136e-11 6.96634e-11 2 2.424228287796743e+00 2.424228287814632e+00 1.78897e-11 5.15387e-10 3 -6.073874192704553e-01 -6.073874192629782e-01 7.47702e-12 4.10441e-11 ----------------------------------------------------------------------------------------------------- 8 W 1 1.038720081889876e+00 1.038720081939014e+00 4.91382e-11 3.37046e-10 2 -3.029686349013441e+00 -3.029686348980720e+00 3.27209e-11 7.03857e-10 3 -2.758329866903506e+00 -2.758329866917194e+00 1.36882e-11 4.25654e-10 ----------------------------------------------------------------------------------------------------- 9 W 1 3.339883287655796e+00 3.339883287664406e+00 8.61089e-12 9.01066e-11 2 -9.734456983318532e-02 -9.734456981956084e-02 1.36245e-11 4.04682e-11 3 3.455353697619316e+00 3.455353697612877e+00 6.43929e-12 5.88787e-11 ----------------------------------------------------------------------------------------------------- 10 W 1 -1.151793680894417e+00 -1.151793680891021e+00 3.39595e-12 1.49743e-10 2 -1.755871698599200e+00 -1.755871698597461e+00 1.73905e-12 2.27211e-10 3 2.242506087406811e+00 2.242506087479225e+00 7.24136e-11 1.71797e-09 ----------------------------------------------------------------------------------------------------- 11 W 1 -3.155198922640534e+00 -3.155198922640204e+00 3.29958e-13 2.68209e-10 2 2.776894430622813e+00 2.776894430663992e+00 4.11786e-11 1.42030e-09 3 1.003403939739850e+00 1.003403939601631e+00 1.38220e-10 8.11722e-10 ----------------------------------------------------------------------------------------------------- 12 W 1 3.410387339170554e+00 3.410387339179666e+00 9.11182e-12 2.41744e-10 2 -3.581398524559339e+00 -3.581398524548127e+00 1.12119e-11 1.33480e-10 3 2.183843160346342e-01 2.183843160228308e-01 1.18034e-11 5.11488e-11 ----------------------------------------------------------------------------------------------------- 13 W 1 7.934808684317126e-01 7.934808684465879e-01 1.48753e-11 2.52304e-10 2 5.819250471350882e-01 5.819250471156643e-01 1.94239e-11 2.97822e-10 3 5.434417778211479e-01 5.434417778073669e-01 1.37810e-11 7.02718e-11 ----------------------------------------------------------------------------------------------------- 14 W 1 -1.416721718381872e+00 -1.416721718362042e+00 1.98297e-11 6.99247e-11 2 -6.186439991939390e-01 -6.186439992005592e-01 6.62026e-12 1.22336e-10 3 4.853812049076816e-02 4.853812049451567e-02 3.74751e-12 4.83820e-10 ----------------------------------------------------------------------------------------------------- 15 W 1 1.206974643129082e+00 1.206974643016012e+00 1.13070e-10 6.54778e-10 2 -2.676731497188578e+00 -2.676731497083377e+00 1.05201e-10 3.69325e-10 3 2.056798536537173e+00 2.056798536524530e+00 1.26428e-11 1.73165e-10 ----------------------------------------------------------------------------------------------------- 16 W 1 -2.528089145649917e+00 -2.528089145748029e+00 9.81117e-11 4.41076e-10 2 2.420646230377854e+00 2.420646230344688e+00 3.31655e-11 1.47060e-09 3 -1.188946537788753e+00 -1.188946537714469e+00 7.42844e-11 6.78315e-10 ----------------------------------------------------------------------------------------------------- 17 W 1 1.251103590490501e+00 1.251103590548932e+00 5.84310e-11 1.38571e-10 2 1.260429437568331e-01 1.260429437474176e-01 9.41555e-12 2.40705e-10 3 -1.035832318131880e+00 -1.035832318110560e+00 2.13192e-11 1.59383e-10 ----------------------------------------------------------------------------------------------------- 18 W 1 1.975566262749086e+00 1.975566262733561e+00 1.55245e-11 5.20437e-10 2 2.427906030417716e+00 2.427906030374079e+00 4.36375e-11 9.73956e-10 3 -1.477031579935234e+00 -1.477031579949577e+00 1.43432e-11 7.30069e-09 * ----------------------------------------------------------------------------------------------------- 19 W 1 -1.663574189473450e+00 -1.663574189473632e+00 1.82299e-13 2.51559e-10 2 -3.458290946202736e-01 -3.458290945522792e-01 6.79944e-11 2.83188e-10 3 1.541120648395571e+00 1.541120648425572e+00 3.00004e-11 1.54633e-09 ----------------------------------------------------------------------------------------------------- 20 W 1 -5.980885790388518e-01 -5.980885792135873e-01 1.74735e-10 2.35472e-10 2 1.014236819404370e+00 1.014236819420294e+00 1.59246e-11 1.13874e-10 3 1.082986154843488e+00 1.082986154835859e+00 7.62856e-12 6.56707e-09 * ----------------------------------------------------------------------------------------------------- 21 W 1 2.539494433691668e+00 2.539494433696096e+00 4.42801e-12 8.44484e-11 2 2.366275943863681e+00 2.366275943879561e+00 1.58802e-11 2.13534e-10 3 -1.581169513171311e+00 -1.581169513128724e+00 4.25866e-11 6.49860e-11 ----------------------------------------------------------------------------------------------------- 22 W 1 5.461054146399601e-02 5.461054152408248e-02 6.00865e-11 2.05958e-09 * 2 -6.523734130771945e-01 -6.523734130180111e-01 5.91834e-11 3.11787e-09 * 3 7.553192631842484e-01 7.553192631218433e-01 6.24051e-11 2.49381e-10 ----------------------------------------------------------------------------------------------------- 23 W 1 -2.763478072661173e+00 -2.763478072640761e+00 2.04121e-11 6.70544e-11 2 2.584546094131710e+00 2.584546094114518e+00 1.71916e-11 3.51209e-10 3 -2.276899196178694e+00 -2.276899196221952e+00 4.32583e-11 2.70470e-10 ----------------------------------------------------------------------------------------------------- 24 W 1 7.695898429418849e-01 7.695898429658042e-01 2.39193e-11 2.37754e-09 * 2 1.574195504606454e-01 1.574195504599978e-01 6.47593e-13 3.70688e-10 3 -1.894167016510054e+00 -1.894167016509487e+00 5.66880e-13 4.90178e-10 ----------------------------------------------------------------------------------------------------- 25 W 1 2.274916541905173e+00 2.274916541901327e+00 3.84581e-12 2.65366e-11 2 1.054692826574162e+00 1.054692826586443e+00 1.22815e-11 3.40837e-09 * 3 -2.317714819177142e-01 -2.317714818917149e-01 2.59993e-11 2.86368e-10 ----------------------------------------------------------------------------------------------------- 26 W 1 -7.007269277473026e-01 -7.007269277348214e-01 1.24812e-11 2.70549e-09 * 2 -3.032453004518324e+00 -3.032453004493698e+00 2.46261e-11 1.86442e-10 3 -6.544050890666137e-01 -6.544050890788764e-01 1.22627e-11 2.97145e-11 ----------------------------------------------------------------------------------------------------- 27 W 1 -1.233697965440447e-01 -1.233697965363753e-01 7.66937e-12 3.80070e-10 2 1.174636336150506e+00 1.174636336179913e+00 2.94069e-11 3.35822e-10 3 -2.034547049250757e+00 -2.034547049267355e+00 1.65983e-11 1.28880e-10 ----------------------------------------------------------------------------------------------------- 28 W 1 2.222141610942957e+00 2.222141610891835e+00 5.11213e-11 6.32316e-11 2 -1.779552935879288e+00 -1.779552935918405e+00 3.91174e-11 2.08608e-10 3 -2.240198347972772e+00 -2.240198347860407e+00 1.12366e-10 5.47956e-09 * ----------------------------------------------------------------------------------------------------- 29 W 1 1.418623697962462e+00 1.418623697994416e+00 3.19538e-11 1.51833e-10 2 1.793787335847812e-01 1.793787336561258e-01 7.13446e-11 4.55245e-09 * 3 4.073161000778963e+00 4.073161000831518e+00 5.25544e-11 1.13040e-09 ----------------------------------------------------------------------------------------------------- 30 W 1 -3.147981575087398e+00 -3.147981575140528e+00 5.31299e-11 4.44162e-10 2 -3.846828627832418e+00 -3.846828627829287e+00 3.13172e-12 4.54676e-11 3 8.290913233162964e-01 8.290913233229243e-01 6.62792e-12 1.12510e-09 ----------------------------------------------------------------------------------------------------- 31 W 1 -3.707748019986164e+00 -3.707748020011143e+00 2.49787e-11 1.37019e-11 2 7.335956068847711e-01 7.335956069558268e-01 7.10557e-11 3.84820e-10 3 -2.917012008614145e+00 -2.917012008599114e+00 1.50311e-11 1.23895e-09 ----------------------------------------------------------------------------------------------------- 32 W 1 5.541151956768930e-01 5.541151956583046e-01 1.85885e-11 5.69778e-10 2 -3.532869699870260e+00 -3.532869699781808e+00 8.84524e-11 1.71231e-10 3 -3.752043098244796e+00 -3.752043098240736e+00 4.06075e-12 4.81486e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 20, direction = 1: |F_model - F_numer| error = ----------------------- = 2.92156e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Ni W | a0 = 3.753455374250552 | (Configuration in file "config-NiW.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 9.601002914672744e+00 9.601002914596878e+00 7.58664e-11 8.64731e-11 2 5.044509457845560e+00 5.044509457931198e+00 8.56373e-11 3.33289e-10 3 -1.250345353255500e+00 -1.250345353236858e+00 1.86418e-11 3.31816e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -1.026004173667981e+01 -1.026004173676901e+01 8.92033e-11 4.05748e-10 2 -1.531962516453020e+01 -1.531962516475123e+01 2.21032e-10 1.30784e-09 3 -1.179943259831338e+01 -1.179943259835125e+01 3.78719e-11 4.68816e-11 ----------------------------------------------------------------------------------------------------- 3 W 1 -3.061463847492332e+00 -3.061463847498331e+00 5.99920e-12 7.37143e-10 2 -4.377933310580079e+00 -4.377933310591531e+00 1.14522e-11 2.96705e-11 3 -1.010126670101532e+01 -1.010126670117162e+01 1.56293e-10 5.11561e-10 ----------------------------------------------------------------------------------------------------- 4 W 1 -6.165489602582796e+00 -6.165489602532910e+00 4.98863e-11 3.34526e-10 2 6.066491207631960e+00 6.066491207627012e+00 4.94804e-12 2.53539e-11 3 6.313060400706701e+00 6.313060400623698e+00 8.30029e-11 6.50279e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 2.017806478221940e+00 2.017806478180744e+00 4.11964e-11 1.17272e-10 2 5.131763641375978e-01 5.131763640858441e-01 5.17537e-11 1.84888e-10 3 2.605190013442172e+00 2.605190013492661e+00 5.04885e-11 4.90244e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 6.648551215541858e-01 6.648551215878431e-01 3.36573e-11 2.64617e-10 2 -2.126635950566917e+00 -2.126635950583630e+00 1.67137e-11 1.51465e-10 3 2.947215310050249e+00 2.947215310053053e+00 2.80354e-12 3.26477e-11 ----------------------------------------------------------------------------------------------------- 7 W 1 -2.035487144796727e+00 -2.035487144876897e+00 8.01705e-11 4.23352e-10 2 -4.620384126285041e+00 -4.620384126257183e+00 2.78577e-11 1.89571e-10 3 -1.238324814911918e+01 -1.238324814909134e+01 2.78391e-11 1.30214e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -3.141382910674174e-01 -3.141382910764060e-01 8.98859e-12 1.47845e-09 2 6.714439116560999e+00 6.714439116540885e+00 2.01137e-11 3.15386e-10 3 3.222906885236687e+00 3.222906885239000e+00 2.31282e-12 9.16095e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 8.110441787018061e+00 8.110441787030309e+00 1.22480e-11 6.20908e-11 2 3.575206766799277e+00 3.575206766789827e+00 9.44933e-12 1.52667e-10 3 -1.842051781493169e+00 -1.842051781548913e+00 5.57441e-11 1.20013e-10 ----------------------------------------------------------------------------------------------------- 10 W 1 -2.215458795451793e+00 -2.215458795456193e+00 4.40004e-12 6.25828e-11 2 -7.065798343558782e+00 -7.065798343570947e+00 1.21645e-11 1.99645e-10 3 -2.868696224615030e+00 -2.868696224618618e+00 3.58780e-12 1.12627e-10 ----------------------------------------------------------------------------------------------------- 11 W 1 -2.256252156414075e+00 -2.256252156406235e+00 7.83906e-12 7.19866e-10 2 -1.611352675960993e+01 -1.611352675966952e+01 5.95861e-11 4.75112e-10 3 -7.812199711515519e+00 -7.812199711558987e+00 4.34683e-11 3.25237e-10 ----------------------------------------------------------------------------------------------------- 12 W 1 -4.996657916727814e+00 -4.996657916756572e+00 2.87574e-11 6.07656e-11 2 3.439932401906194e+00 3.439932401893457e+00 1.27374e-11 3.80720e-10 3 7.007103485904840e+00 7.007103485859736e+00 4.51035e-11 5.34932e-11 ----------------------------------------------------------------------------------------------------- 13 W 1 -1.303364928318318e+00 -1.303364928278018e+00 4.03009e-11 4.33250e-10 2 -4.635758076603845e+00 -4.635758076552029e+00 5.18163e-11 1.34103e-09 3 -4.169149547034180e+00 -4.169149547005868e+00 2.83116e-11 1.69563e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.584131198047644e-01 -1.584131198010165e-01 3.74797e-12 6.93941e-11 2 1.037487496174638e+00 1.037487496179343e+00 4.70446e-12 2.00712e-10 3 -5.377699183536522e-01 -5.377699183636689e-01 1.00168e-11 6.24237e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 4.538586410987071e+00 4.538586411024776e+00 3.77041e-11 1.85904e-10 2 -1.153772654401569e+00 -1.153772654456920e+00 5.53513e-11 3.82516e-10 3 5.192723434422686e+00 5.192723434502219e+00 7.95328e-11 4.72460e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 7.523466804727817e+00 7.523466804715815e+00 1.20020e-11 1.07982e-10 2 1.139845274202005e+01 1.139845274216415e+01 1.44100e-10 5.73932e-10 3 5.033860885901169e+00 5.033860885880958e+00 2.02114e-11 4.49901e-10 ----------------------------------------------------------------------------------------------------- 17 W 1 -1.242175535326258e+00 -1.242175535316595e+00 9.66316e-12 1.02030e-10 2 -1.377769685609986e+00 -1.377769685589317e+00 2.06688e-11 1.56120e-10 3 3.144535579378541e+00 3.144535579406738e+00 2.81970e-11 3.65524e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -3.433192088477565e+00 -3.433192088448210e+00 2.93552e-11 9.11586e-11 2 1.930763157604948e+00 1.930763157592358e+00 1.25899e-11 5.26343e-10 3 6.173710323949740e+00 6.173710323962248e+00 1.25082e-11 6.43382e-10 ----------------------------------------------------------------------------------------------------- 19 W 1 1.370019183486717e+00 1.370019183477426e+00 9.29079e-12 1.16835e-10 2 8.222197763869433e+00 8.222197763931971e+00 6.25384e-11 2.19499e-10 3 1.499740143371543e-01 1.499740142881639e-01 4.89904e-11 3.00033e-10 ----------------------------------------------------------------------------------------------------- 20 W 1 2.219499695230308e+00 2.219499695237283e+00 6.97442e-12 2.70308e-11 2 6.049971049000896e-01 6.049971048998262e-01 2.63456e-13 1.28453e-09 3 -8.915711835340545e-01 -8.915711835303416e-01 3.71292e-12 2.03935e-10 ----------------------------------------------------------------------------------------------------- 21 W 1 7.350371445895008e+00 7.350371445879007e+00 1.60014e-11 1.73877e-10 2 3.896651891669832e+00 3.896651891672893e+00 3.06111e-12 3.43451e-09 * 3 -1.644807729867790e+00 -1.644807729875759e+00 7.96851e-12 2.13793e-09 * ----------------------------------------------------------------------------------------------------- 22 Ni 1 9.355879519451935e-01 9.355879519479103e-01 2.71683e-12 6.54816e-11 2 7.385330247223722e+00 7.385330247190898e+00 3.28244e-11 7.40018e-10 3 6.649333012306976e+00 6.649333012318119e+00 1.11431e-11 2.47039e-10 ----------------------------------------------------------------------------------------------------- 23 W 1 -3.607315366555115e+00 -3.607315366565177e+00 1.00622e-11 1.15356e-10 2 1.629070216799669e+00 1.629070216659221e+00 1.40447e-10 1.86101e-10 3 -9.103201324994694e-01 -9.103201324194977e-01 7.99717e-11 7.93550e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.193987075686980e+00 1.193987075746356e+00 5.93763e-11 2.10631e-10 2 -9.144346077691409e+00 -9.144346077608049e+00 8.33609e-11 4.77185e-10 3 2.718783504058198e+00 2.718783504206974e+00 1.48776e-10 3.16805e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 9.149740658706244e-01 9.149740658541148e-01 1.65096e-11 1.22980e-10 2 3.818269095120590e+00 3.818269095166551e+00 4.59615e-11 4.09985e-10 3 5.945707091322961e+00 5.945707091330962e+00 8.00071e-12 2.59311e-10 ----------------------------------------------------------------------------------------------------- 26 W 1 -2.151448267115265e+00 -2.151448267100975e+00 1.42899e-11 7.57701e-10 2 5.158963818089871e-01 5.158963817614581e-01 4.75290e-11 9.25104e-10 3 5.528889835324819e+00 5.528889835319031e+00 5.78737e-12 2.18842e-10 ----------------------------------------------------------------------------------------------------- 27 W 1 -2.972926232711888e+00 -2.972926232631653e+00 8.02349e-11 4.24568e-10 2 2.834880706435861e+00 2.834880706434673e+00 1.18749e-12 6.59776e-09 * 3 -3.284635606255398e+00 -3.284635606272478e+00 1.70801e-11 1.16037e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 2.392642039463343e+00 2.392642039485612e+00 2.22689e-11 3.51625e-11 2 -1.801361547994885e+00 -1.801361547989371e+00 5.51381e-12 1.06404e-11 3 -1.480841235270111e+00 -1.480841235235718e+00 3.43927e-11 4.21865e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -2.200146892895761e+00 -2.200146892958067e+00 6.23057e-11 3.86510e-10 2 2.567516306631976e-01 2.567516305880737e-01 7.51239e-11 7.83885e-10 3 -5.235493604441822e-01 -5.235493604130841e-01 3.10981e-11 3.27719e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 3.640336992336202e+00 3.640336992354455e+00 1.82530e-11 4.68551e-10 2 4.679610585571393e+00 4.679610585454569e+00 1.16824e-10 3.14619e-10 3 -6.519833212449118e+00 -6.519833212474167e+00 2.50493e-11 1.30939e-09 ----------------------------------------------------------------------------------------------------- 31 W 1 -2.181671140549716e+00 -2.181671140622581e+00 7.28644e-11 4.06299e-10 2 -2.278653413386073e+00 -2.278653413385379e+00 6.94111e-13 2.31987e-10 3 4.929552963671673e+00 4.929552963685966e+00 1.42926e-11 3.18715e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -1.917934904128785e+00 -1.917934904099605e+00 2.91795e-11 1.97432e-10 2 -3.548549223925274e+00 -3.548549223922573e+00 2.70051e-12 1.11368e-08 * 3 4.571717050204829e-01 4.571717050504670e-01 2.99841e-11 4.08432e-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 = 19, direction = 3: |F_model - F_numer| error = ----------------------- = 3.26659e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.46626e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.46626e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.