!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 3.952605637183074e-01 7.66998e-12 7.31920e-09 * 2 -3.541364683198138e-01 -3.541364683267320e-01 6.91813e-12 4.41528e-11 3 -4.686552835295452e-01 -4.686552835283678e-01 1.17745e-12 2.41759e-09 * ----------------------------------------------------------------------------------------------------- 2 Ni 1 -3.353962158679781e+00 -3.353962158695206e+00 1.54241e-11 5.55822e-10 2 3.078579203282710e+00 3.078579203333224e+00 5.05143e-11 1.21811e-10 3 4.362702134230079e-01 4.362702134249948e-01 1.98691e-12 2.33036e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 8.468686559933195e-01 8.468686560095217e-01 1.62022e-11 1.75462e-10 2 5.494034068162647e-01 5.494034068092173e-01 7.04736e-12 2.35408e-10 3 -7.701397107345229e-01 -7.701397107328973e-01 1.62559e-12 5.53784e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.123374325081189e+00 1.123374325072209e+00 8.98015e-12 5.22906e-09 * 2 7.922352482187457e-01 7.922352481815428e-01 3.72029e-11 2.20152e-10 3 6.657392292333973e-01 6.657392292384031e-01 5.00577e-12 6.17977e-11 ----------------------------------------------------------------------------------------------------- 5 Ni 1 1.113893396393648e+00 1.113893396373787e+00 1.98610e-11 2.26068e-11 2 -3.768528557448586e+00 -3.768528557473007e+00 2.44209e-11 2.57038e-10 3 1.072664306476933e+00 1.072664306502820e+00 2.58875e-11 3.39661e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.184089939948282e+00 1.184089939909682e+00 3.86000e-11 1.49094e-10 2 1.813130979022350e+00 1.813130979003072e+00 1.92779e-11 6.81475e-11 3 1.664326441482958e-01 1.664326441371204e-01 1.11754e-11 1.93793e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 9.000031084169119e-01 9.000031084083051e-01 8.60678e-12 2.76941e-10 2 -4.387174406534299e+00 -4.387174406544008e+00 9.70957e-12 1.67667e-10 3 -4.955250083042250e+00 -4.955250083047862e+00 5.61240e-12 1.11958e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -2.466598570686502e+00 -2.466598570620771e+00 6.57314e-11 2.03975e-10 2 -1.452082566251510e+00 -1.452082566111745e+00 1.39765e-10 2.47376e-10 3 -8.572784572041667e-01 -8.572784571917061e-01 1.24606e-11 3.16965e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -3.356748382953986e-01 -3.356748381674971e-01 1.27902e-10 8.77226e-10 2 -1.305526941045775e+00 -1.305526941053148e+00 7.37232e-12 1.13678e-10 3 -1.165080254997311e+00 -1.165080254989430e+00 7.88170e-12 1.49392e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -1.514581440552508e+00 -1.514581440545917e+00 6.59162e-12 6.48587e-10 2 1.356230578952654e+00 1.356230578960411e+00 7.75646e-12 1.27086e-10 3 -2.197284907460234e+00 -2.197284907481770e+00 2.15366e-11 4.79425e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -1.143072771700526e+00 -1.143072771730374e+00 2.98483e-11 9.09073e-10 2 -1.877161694546657e+00 -1.877161694534757e+00 1.18998e-11 1.20850e-09 3 2.706882173294355e+00 2.706882173440262e+00 1.45908e-10 9.78377e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 3.995943168643807e-01 3.995943168570661e-01 7.31459e-12 2.64697e-10 2 9.483580603711896e-01 9.483580603729528e-01 1.76315e-12 9.25898e-11 3 9.016348244230246e-01 9.016348243925140e-01 3.05106e-11 5.86360e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.649809796013743e+00 -2.649809796049951e+00 3.62075e-11 3.31481e-10 2 -3.662143837361960e+00 -3.662143837387563e+00 2.56035e-11 1.46674e-09 * 3 -5.053540352258542e+00 -5.053540352264164e+00 5.62217e-12 4.10671e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.283586487311364e+00 1.283586487299413e+00 1.19509e-11 5.75331e-10 2 2.264948314588405e+00 2.264948314585817e+00 2.58726e-12 2.11752e-10 3 -7.389977966189869e-01 -7.389977966101285e-01 8.85836e-12 1.44831e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 4.412471318582233e+00 4.412471318535912e+00 4.63203e-11 3.03981e-10 2 -1.707876617081076e+00 -1.707876617071656e+00 9.42024e-12 1.68155e-10 3 2.208230501253964e+00 2.208230501274944e+00 2.09797e-11 3.41976e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 1.542763103659312e+00 1.542763103615979e+00 4.33338e-11 2.17351e-10 2 2.992105221985303e+00 2.992105222110939e+00 1.25636e-10 3.63419e-10 3 1.960845730338834e+00 1.960845730369543e+00 3.07090e-11 1.27541e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -1.525281453271933e+00 -1.525281453304212e+00 3.22791e-11 2.93874e-10 2 -1.943434474433946e+00 -1.943434474413916e+00 2.00306e-11 2.72689e-10 3 -2.459595121665239e+00 -2.459595121625296e+00 3.99436e-11 9.53335e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 9.177935654097283e-01 9.177935654741376e-01 6.44093e-11 6.10921e-10 2 2.815912805334111e+00 2.815912805406430e+00 7.23195e-11 4.32570e-10 3 -1.143522237761998e+00 -1.143522237733491e+00 2.85068e-11 6.78575e-09 * ----------------------------------------------------------------------------------------------------- 19 Ni 1 7.639392772168568e-01 7.639392772488598e-01 3.20030e-11 2.66183e-10 2 -1.694686113703453e+00 -1.694686113502525e+00 2.00928e-10 2.79836e-10 3 1.320590457763737e+00 1.320590457802051e+00 3.83140e-11 1.88966e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -4.651659424462205e-02 -4.651659431282748e-02 6.82054e-11 2.56156e-10 2 2.694076291407160e+00 2.694076291313586e+00 9.35740e-11 3.48903e-10 3 1.682467540082882e+00 1.682467540083558e+00 6.75904e-13 4.58495e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -2.846232229117104e+00 -2.846232229161942e+00 4.48388e-11 4.54445e-10 2 -1.727442453749498e-01 -1.727442453892578e-01 1.43080e-11 3.30310e-10 3 7.673199245326133e-01 7.673199244911355e-01 4.14778e-11 2.82039e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 1.480454401265329e+00 1.480454401267142e+00 1.81277e-12 2.15405e-10 2 5.050814749226710e+00 5.050814749245548e+00 1.88383e-11 2.94790e-10 3 3.800219897778770e+00 3.800219897788507e+00 9.73710e-12 7.36128e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 1.391303905906453e-01 1.391303905932912e-01 2.64586e-12 8.45299e-11 2 1.645727124418480e-01 1.645727124491853e-01 7.33733e-12 1.62666e-10 3 5.824246525989032e-01 5.824246526356697e-01 3.67665e-11 1.27846e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 7.759698929636203e-01 7.759698929054947e-01 5.81256e-11 2.47330e-09 * 2 9.600576383822126e-01 9.600576383457877e-01 3.64249e-11 4.83397e-10 3 -6.363476855810246e-01 -6.363476855870709e-01 6.04627e-12 1.15109e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -6.401582347196757e-01 -6.401582347427962e-01 2.31205e-11 2.22058e-10 2 -1.607785397523024e+00 -1.607785397550763e+00 2.77385e-11 2.26325e-10 3 -7.107864742662974e-01 -7.107864742258760e-01 4.04213e-11 2.84940e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.137806718025969e+00 -1.137806718019246e+00 6.72351e-12 2.16243e-11 2 1.877052202366968e+00 1.877052202313910e+00 5.30576e-11 9.83542e-11 3 -2.426806827429321e+00 -2.426806827438712e+00 9.39160e-12 7.74694e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 2.725450210366486e+00 2.725450210371477e+00 4.99023e-12 4.55298e-10 2 -6.340758997463100e+00 -6.340758997482801e+00 1.97016e-11 4.14630e-10 3 1.569819764416271e+00 1.569819764466696e+00 5.04250e-11 2.93871e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -3.217009096601473e+00 -3.217009096593190e+00 8.28226e-12 4.32738e-11 2 3.334146667746659e+00 3.334146667719906e+00 2.67528e-11 7.84905e-09 * 3 3.967345209073436e-01 3.967345209144865e-01 7.14290e-12 3.39389e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.800246049291890e+00 -1.800246049323482e+00 3.15918e-11 2.30764e-10 2 -1.668531849643941e+00 -1.668531849530149e+00 1.13792e-10 2.71324e-10 3 1.158082466730174e+00 1.158082466750479e+00 2.03049e-11 4.08539e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 5.283659082315075e-01 5.283659082336168e-01 2.10931e-12 5.35226e-10 2 1.390522406045514e+00 1.390522405978872e+00 6.66418e-11 3.67735e-11 3 6.874919029952924e-01 6.874919029873566e-01 7.93576e-12 5.39580e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 9.594274811745370e-01 9.594274811577052e-01 1.68319e-11 2.76119e-10 2 -1.647116068907006e+00 -1.647116068911447e+00 4.44134e-12 3.20667e-10 3 6.783034415100034e-01 6.783034415511586e-01 4.11552e-11 5.93572e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 1.184513608021136e+00 1.184513608018880e+00 2.25597e-12 7.31197e-11 2 1.507541749450294e+00 1.507541749458134e+00 7.83951e-12 5.03031e-11 3 8.211310006416367e-01 8.211310006783469e-01 3.67102e-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 1.802600187143697e+00 5.67324e-12 6.17182e-11 2 1.765392400588644e+00 1.765392400593259e+00 4.61453e-12 7.24316e-11 3 1.478472834235391e+00 1.478472834242949e+00 7.55707e-12 8.15375e-10 ----------------------------------------------------------------------------------------------------- 2 W 1 -1.188047202104996e-01 -1.188047201885998e-01 2.18998e-11 1.47798e-10 2 -9.506066502715974e-01 -9.506066502698280e-01 1.76936e-12 3.01083e-10 3 9.304305293346374e-01 9.304305292748261e-01 5.98114e-11 1.19946e-09 ----------------------------------------------------------------------------------------------------- 3 W 1 -4.469642324904006e-01 -4.469642324815241e-01 8.87657e-12 2.08947e-10 2 1.355862242033988e+00 1.355862242028654e+00 5.33329e-12 3.42588e-11 3 -1.450820238016341e-01 -1.450820238110619e-01 9.42788e-12 2.21011e-10 ----------------------------------------------------------------------------------------------------- 4 W 1 8.898444136879694e-01 8.898444136807412e-01 7.22822e-12 6.83870e-11 2 5.032978579124797e-01 5.032978579294325e-01 1.69528e-11 7.15478e-11 3 -3.456527371807898e-01 -3.456527371971941e-01 1.64043e-11 9.90192e-11 ----------------------------------------------------------------------------------------------------- 5 W 1 5.580442543780721e-01 5.580442543806450e-01 2.57283e-12 1.88187e-11 2 2.862085359850156e+00 2.862085359847214e+00 2.94209e-12 3.75743e-10 3 2.124426194177459e+00 2.124426194178080e+00 6.20837e-13 9.86398e-11 ----------------------------------------------------------------------------------------------------- 6 W 1 -2.309916835648685e+00 -2.309916835644874e+00 3.81162e-12 8.51523e-11 2 -6.088726770898990e-01 -6.088726770522408e-01 3.76582e-11 8.27854e-11 3 2.757040860023350e+00 2.757040860025660e+00 2.30971e-12 6.76721e-11 ----------------------------------------------------------------------------------------------------- 7 W 1 -2.267640376862348e+00 -2.267640376839331e+00 2.30163e-11 6.96638e-11 2 2.424228287796743e+00 2.424228287814631e+00 1.78879e-11 5.15389e-10 3 -6.073874192704553e-01 -6.073874192629776e-01 7.47769e-12 4.10445e-11 ----------------------------------------------------------------------------------------------------- 8 W 1 1.038720081889876e+00 1.038720081939014e+00 4.91376e-11 3.37043e-10 2 -3.029686349013441e+00 -3.029686348980722e+00 3.27192e-11 7.03858e-10 3 -2.758329866903506e+00 -2.758329866917195e+00 1.36895e-11 4.25654e-10 ----------------------------------------------------------------------------------------------------- 9 W 1 3.339883287655796e+00 3.339883287664403e+00 8.60778e-12 9.01048e-11 2 -9.734456983318532e-02 -9.734456981956076e-02 1.36246e-11 4.04681e-11 3 3.455353697619316e+00 3.455353697612875e+00 6.44151e-12 5.88787e-11 ----------------------------------------------------------------------------------------------------- 10 W 1 -1.151793680894417e+00 -1.151793680891020e+00 3.39684e-12 1.49742e-10 2 -1.755871698599200e+00 -1.755871698597460e+00 1.74039e-12 2.27212e-10 3 2.242506087406811e+00 2.242506087479226e+00 7.24150e-11 1.71797e-09 ----------------------------------------------------------------------------------------------------- 11 W 1 -3.155198922640534e+00 -3.155198922640206e+00 3.28182e-13 2.68209e-10 2 2.776894430622813e+00 2.776894430663990e+00 4.11768e-11 1.42030e-09 3 1.003403939739850e+00 1.003403939601630e+00 1.38220e-10 8.11722e-10 ----------------------------------------------------------------------------------------------------- 12 W 1 3.410387339170554e+00 3.410387339179668e+00 9.11360e-12 2.41744e-10 2 -3.581398524559339e+00 -3.581398524548129e+00 1.12101e-11 1.33480e-10 3 2.183843160346342e-01 2.183843160228306e-01 1.18036e-11 5.11488e-11 ----------------------------------------------------------------------------------------------------- 13 W 1 7.934808684317126e-01 7.934808684465875e-01 1.48749e-11 2.52304e-10 2 5.819250471350882e-01 5.819250471156645e-01 1.94237e-11 2.97822e-10 3 5.434417778211479e-01 5.434417778073664e-01 1.37815e-11 7.02716e-11 ----------------------------------------------------------------------------------------------------- 14 W 1 -1.416721718381872e+00 -1.416721718362041e+00 1.98304e-11 6.99256e-11 2 -6.186439991939390e-01 -6.186439992005590e-01 6.62004e-12 1.22335e-10 3 4.853812049076816e-02 4.853812049451563e-02 3.74747e-12 4.83820e-10 ----------------------------------------------------------------------------------------------------- 15 W 1 1.206974643129082e+00 1.206974643016011e+00 1.13071e-10 6.54777e-10 2 -2.676731497188578e+00 -2.676731497083375e+00 1.05203e-10 3.69324e-10 3 2.056798536537173e+00 2.056798536524528e+00 1.26446e-11 1.73166e-10 ----------------------------------------------------------------------------------------------------- 16 W 1 -2.528089145649917e+00 -2.528089145748027e+00 9.81100e-11 4.41081e-10 2 2.420646230377854e+00 2.420646230344686e+00 3.31677e-11 1.47060e-09 3 -1.188946537788753e+00 -1.188946537714468e+00 7.42850e-11 6.78317e-10 ----------------------------------------------------------------------------------------------------- 17 W 1 1.251103590490501e+00 1.251103590548931e+00 5.84301e-11 1.38570e-10 2 1.260429437568331e-01 1.260429437474175e-01 9.41563e-12 2.40705e-10 3 -1.035832318131880e+00 -1.035832318110560e+00 2.13198e-11 1.59383e-10 ----------------------------------------------------------------------------------------------------- 18 W 1 1.975566262749086e+00 1.975566262733562e+00 1.55236e-11 5.20437e-10 2 2.427906030417716e+00 2.427906030374077e+00 4.36393e-11 9.73956e-10 3 -1.477031579935234e+00 -1.477031579949577e+00 1.43434e-11 7.30069e-09 * ----------------------------------------------------------------------------------------------------- 19 W 1 -1.663574189473450e+00 -1.663574189473631e+00 1.81410e-13 2.51559e-10 2 -3.458290946202736e-01 -3.458290945522794e-01 6.79941e-11 2.83187e-10 3 1.541120648395571e+00 1.541120648425572e+00 3.00011e-11 1.54633e-09 ----------------------------------------------------------------------------------------------------- 20 W 1 -5.980885790388518e-01 -5.980885792135868e-01 1.74735e-10 2.35473e-10 2 1.014236819404370e+00 1.014236819420294e+00 1.59239e-11 1.13874e-10 3 1.082986154843488e+00 1.082986154835860e+00 7.62790e-12 6.56707e-09 * ----------------------------------------------------------------------------------------------------- 21 W 1 2.539494433691668e+00 2.539494433696094e+00 4.42579e-12 8.44498e-11 2 2.366275943863681e+00 2.366275943879562e+00 1.58811e-11 2.13534e-10 3 -1.581169513171311e+00 -1.581169513128723e+00 4.25879e-11 6.49871e-11 ----------------------------------------------------------------------------------------------------- 22 W 1 5.461054146399601e-02 5.461054152408251e-02 6.00865e-11 2.05958e-09 * 2 -6.523734130771945e-01 -6.523734130180114e-01 5.91831e-11 3.11787e-09 * 3 7.553192631842484e-01 7.553192631218428e-01 6.24055e-11 2.49381e-10 ----------------------------------------------------------------------------------------------------- 23 W 1 -2.763478072661173e+00 -2.763478072640760e+00 2.04134e-11 6.70557e-11 2 2.584546094131710e+00 2.584546094114517e+00 1.71925e-11 3.51207e-10 3 -2.276899196178694e+00 -2.276899196221939e+00 4.32454e-11 2.70460e-10 ----------------------------------------------------------------------------------------------------- 24 W 1 7.695898429418849e-01 7.695898429658047e-01 2.39198e-11 2.37754e-09 * 2 1.574195504606454e-01 1.574195504599977e-01 6.47732e-13 3.70688e-10 3 -1.894167016510054e+00 -1.894167016509486e+00 5.68212e-13 4.90178e-10 ----------------------------------------------------------------------------------------------------- 25 W 1 2.274916541905173e+00 2.274916541901326e+00 3.84714e-12 2.65374e-11 2 1.054692826574162e+00 1.054692826586444e+00 1.22822e-11 3.40837e-09 * 3 -2.317714819177142e-01 -2.317714818917147e-01 2.59995e-11 2.86368e-10 ----------------------------------------------------------------------------------------------------- 26 W 1 -7.007269277473026e-01 -7.007269277348208e-01 1.24818e-11 2.70549e-09 * 2 -3.032453004518324e+00 -3.032453004493696e+00 2.46279e-11 1.86441e-10 3 -6.544050890666137e-01 -6.544050890788760e-01 1.22623e-11 2.97137e-11 ----------------------------------------------------------------------------------------------------- 27 W 1 -1.233697965440447e-01 -1.233697965363753e-01 7.66945e-12 3.80070e-10 2 1.174636336150506e+00 1.174636336179912e+00 2.94065e-11 3.35823e-10 3 -2.034547049250757e+00 -2.034547049267357e+00 1.65996e-11 1.28880e-10 ----------------------------------------------------------------------------------------------------- 28 W 1 2.222141610942957e+00 2.222141610891833e+00 5.11235e-11 6.32330e-11 2 -1.779552935879288e+00 -1.779552935918404e+00 3.91163e-11 2.08608e-10 3 -2.240198347972772e+00 -2.240198347860408e+00 1.12365e-10 5.47956e-09 * ----------------------------------------------------------------------------------------------------- 29 W 1 1.418623697962462e+00 1.418623697994415e+00 3.19529e-11 1.51833e-10 2 1.793787335847812e-01 1.793787336561259e-01 7.13447e-11 4.55245e-09 * 3 4.073161000778963e+00 4.073161000831515e+00 5.25517e-11 1.13040e-09 ----------------------------------------------------------------------------------------------------- 30 W 1 -3.147981575087398e+00 -3.147981575140529e+00 5.31313e-11 4.44161e-10 2 -3.846828627832418e+00 -3.846828627829284e+00 3.13438e-12 4.54676e-11 3 8.290913233162964e-01 8.290913233229247e-01 6.62825e-12 1.12510e-09 ----------------------------------------------------------------------------------------------------- 31 W 1 -3.707748019986164e+00 -3.707748020011141e+00 2.49765e-11 1.37019e-11 2 7.335956068847711e-01 7.335956069558265e-01 7.10554e-11 3.84820e-10 3 -2.917012008614145e+00 -2.917012008599115e+00 1.50298e-11 1.23895e-09 ----------------------------------------------------------------------------------------------------- 32 W 1 5.541151956768930e-01 5.541151956583049e-01 1.85881e-11 5.69778e-10 2 -3.532869699870260e+00 -3.532869699781805e+00 8.84550e-11 1.71231e-10 3 -3.752043098244796e+00 -3.752043098240733e+00 4.06297e-12 4.81490e-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 9.601002914596867e+00 7.58771e-11 8.64766e-11 2 5.044509457845560e+00 5.044509457931196e+00 8.56355e-11 3.33294e-10 3 -1.250345353255500e+00 -1.250345353236859e+00 1.86413e-11 3.31815e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -1.026004173667981e+01 -1.026004173676901e+01 8.91998e-11 4.05757e-10 2 -1.531962516453020e+01 -1.531962516475122e+01 2.21021e-10 1.30784e-09 3 -1.179943259831338e+01 -1.179943259835124e+01 3.78666e-11 4.68816e-11 ----------------------------------------------------------------------------------------------------- 3 W 1 -3.061463847492332e+00 -3.061463847498329e+00 5.99742e-12 7.37145e-10 2 -4.377933310580079e+00 -4.377933310591528e+00 1.14495e-11 2.96705e-11 3 -1.010126670101532e+01 -1.010126670117161e+01 1.56289e-10 5.11557e-10 ----------------------------------------------------------------------------------------------------- 4 W 1 -6.165489602582796e+00 -6.165489602532907e+00 4.98890e-11 3.34530e-10 2 6.066491207631960e+00 6.066491207627007e+00 4.95248e-12 2.53548e-11 3 6.313060400706701e+00 6.313060400623693e+00 8.30074e-11 6.50278e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 2.017806478221940e+00 2.017806478180742e+00 4.11977e-11 1.17272e-10 2 5.131763641375978e-01 5.131763640858437e-01 5.17542e-11 1.84888e-10 3 2.605190013442172e+00 2.605190013492659e+00 5.04872e-11 4.90243e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 6.648551215541858e-01 6.648551215878425e-01 3.36567e-11 2.64618e-10 2 -2.126635950566917e+00 -2.126635950583629e+00 1.67124e-11 1.51465e-10 3 2.947215310050249e+00 2.947215310053050e+00 2.80043e-12 3.26472e-11 ----------------------------------------------------------------------------------------------------- 7 W 1 -2.035487144796727e+00 -2.035487144876896e+00 8.01692e-11 4.23351e-10 2 -4.620384126285041e+00 -4.620384126257180e+00 2.78604e-11 1.89575e-10 3 -1.238324814911918e+01 -1.238324814909133e+01 2.78479e-11 1.30225e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -3.141382910674174e-01 -3.141382910764057e-01 8.98831e-12 1.47845e-09 2 6.714439116560999e+00 6.714439116540881e+00 2.01172e-11 3.15390e-10 3 3.222906885236687e+00 3.222906885238997e+00 2.31015e-12 9.16093e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 8.110441787018061e+00 8.110441787030304e+00 1.22427e-11 6.20908e-11 2 3.575206766799277e+00 3.575206766789825e+00 9.45199e-12 1.52668e-10 3 -1.842051781493169e+00 -1.842051781548911e+00 5.57425e-11 1.20013e-10 ----------------------------------------------------------------------------------------------------- 10 W 1 -2.215458795451793e+00 -2.215458795456192e+00 4.39870e-12 6.25837e-11 2 -7.065798343558782e+00 -7.065798343570950e+00 1.21680e-11 1.99647e-10 3 -2.868696224615030e+00 -2.868696224618617e+00 3.58602e-12 1.12627e-10 ----------------------------------------------------------------------------------------------------- 11 W 1 -2.256252156414075e+00 -2.256252156406234e+00 7.84039e-12 7.19870e-10 2 -1.611352675960993e+01 -1.611352675966950e+01 5.95755e-11 4.75112e-10 3 -7.812199711515519e+00 -7.812199711558982e+00 4.34630e-11 3.25237e-10 ----------------------------------------------------------------------------------------------------- 12 W 1 -4.996657916727814e+00 -4.996657916756568e+00 2.87539e-11 6.07656e-11 2 3.439932401906194e+00 3.439932401893455e+00 1.27396e-11 3.80720e-10 3 7.007103485904840e+00 7.007103485859734e+00 4.51061e-11 5.34914e-11 ----------------------------------------------------------------------------------------------------- 13 W 1 -1.303364928318318e+00 -1.303364928278017e+00 4.03013e-11 4.33250e-10 2 -4.635758076603845e+00 -4.635758076552026e+00 5.18190e-11 1.34104e-09 3 -4.169149547034180e+00 -4.169149547005865e+00 2.83151e-11 1.69565e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.584131198047644e-01 -1.584131198010164e-01 3.74809e-12 6.93943e-11 2 1.037487496174638e+00 1.037487496179341e+00 4.70335e-12 2.00711e-10 3 -5.377699183536522e-01 -5.377699183636686e-01 1.00164e-11 6.24237e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 4.538586410987071e+00 4.538586411024774e+00 3.77023e-11 1.85901e-10 2 -1.153772654401569e+00 -1.153772654456920e+00 5.53506e-11 3.82514e-10 3 5.192723434422686e+00 5.192723434502216e+00 7.95293e-11 4.72462e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 7.523466804727817e+00 7.523466804715810e+00 1.20064e-11 1.07979e-10 2 1.139845274202005e+01 1.139845274216414e+01 1.44091e-10 5.73939e-10 3 5.033860885901169e+00 5.033860885880954e+00 2.02149e-11 4.49901e-10 ----------------------------------------------------------------------------------------------------- 17 W 1 -1.242175535326258e+00 -1.242175535316594e+00 9.66405e-12 1.02030e-10 2 -1.377769685609986e+00 -1.377769685589319e+00 2.06670e-11 1.56118e-10 3 3.144535579378541e+00 3.144535579406736e+00 2.81948e-11 3.65524e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -3.433192088477565e+00 -3.433192088448206e+00 2.93587e-11 9.11573e-11 2 1.930763157604948e+00 1.930763157592357e+00 1.25913e-11 5.26343e-10 3 6.173710323949740e+00 6.173710323962244e+00 1.25047e-11 6.43380e-10 ----------------------------------------------------------------------------------------------------- 19 W 1 1.370019183486717e+00 1.370019183477426e+00 9.29146e-12 1.16834e-10 2 8.222197763869433e+00 8.222197763931966e+00 6.25331e-11 2.19499e-10 3 1.499740143371543e-01 1.499740142881638e-01 4.89905e-11 3.00033e-10 ----------------------------------------------------------------------------------------------------- 20 W 1 2.219499695230308e+00 2.219499695237281e+00 6.97220e-12 2.70308e-11 2 6.049971049000896e-01 6.049971048998266e-01 2.63012e-13 1.28453e-09 3 -8.915711835340545e-01 -8.915711835303409e-01 3.71358e-12 2.03935e-10 ----------------------------------------------------------------------------------------------------- 21 W 1 7.350371445895008e+00 7.350371445879002e+00 1.60059e-11 1.73876e-10 2 3.896651891669832e+00 3.896651891672895e+00 3.06333e-12 3.43451e-09 * 3 -1.644807729867790e+00 -1.644807729875760e+00 7.96940e-12 2.13793e-09 * ----------------------------------------------------------------------------------------------------- 22 Ni 1 9.355879519451935e-01 9.355879519479097e-01 2.71616e-12 6.54818e-11 2 7.385330247223722e+00 7.385330247190893e+00 3.28289e-11 7.40015e-10 3 6.649333012306976e+00 6.649333012318115e+00 1.11386e-11 2.47039e-10 ----------------------------------------------------------------------------------------------------- 23 W 1 -3.607315366555115e+00 -3.607315366565175e+00 1.00600e-11 1.15358e-10 2 1.629070216799669e+00 1.629070216659222e+00 1.40447e-10 1.86099e-10 3 -9.103201324994694e-01 -9.103201324194971e-01 7.99724e-11 7.93551e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.193987075686980e+00 1.193987075746356e+00 5.93754e-11 2.10631e-10 2 -9.144346077691409e+00 -9.144346077608045e+00 8.33644e-11 4.77176e-10 3 2.718783504058198e+00 2.718783504206971e+00 1.48774e-10 3.16806e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 9.149740658706244e-01 9.149740658541142e-01 1.65101e-11 1.22980e-10 2 3.818269095120590e+00 3.818269095166549e+00 4.59588e-11 4.09985e-10 3 5.945707091322961e+00 5.945707091330958e+00 7.99716e-12 2.59305e-10 ----------------------------------------------------------------------------------------------------- 26 W 1 -2.151448267115265e+00 -2.151448267100973e+00 1.42917e-11 7.57702e-10 2 5.158963818089871e-01 5.158963817614578e-01 4.75293e-11 9.25104e-10 3 5.528889835324819e+00 5.528889835319026e+00 5.79270e-12 2.18845e-10 ----------------------------------------------------------------------------------------------------- 27 W 1 -2.972926232711888e+00 -2.972926232631651e+00 8.02372e-11 4.24567e-10 2 2.834880706435861e+00 2.834880706434675e+00 1.18572e-12 6.59776e-09 * 3 -3.284635606255398e+00 -3.284635606272475e+00 1.70770e-11 1.16037e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 2.392642039463343e+00 2.392642039485610e+00 2.22671e-11 3.51594e-11 2 -1.801361547994885e+00 -1.801361547989370e+00 5.51492e-12 1.06408e-11 3 -1.480841235270111e+00 -1.480841235235717e+00 3.43936e-11 4.21863e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -2.200146892895761e+00 -2.200146892958065e+00 6.23039e-11 3.86509e-10 2 2.567516306631976e-01 2.567516305880735e-01 7.51241e-11 7.83885e-10 3 -5.235493604441822e-01 -5.235493604130842e-01 3.10980e-11 3.27718e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 3.640336992336202e+00 3.640336992354453e+00 1.82507e-11 4.68551e-10 2 4.679610585571393e+00 4.679610585454562e+00 1.16830e-10 3.14625e-10 3 -6.519833212449118e+00 -6.519833212474163e+00 2.50449e-11 1.30939e-09 ----------------------------------------------------------------------------------------------------- 31 W 1 -2.181671140549716e+00 -2.181671140622580e+00 7.28639e-11 4.06299e-10 2 -2.278653413386073e+00 -2.278653413385378e+00 6.95444e-13 2.31989e-10 3 4.929552963671673e+00 4.929552963685962e+00 1.42890e-11 3.18716e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -1.917934904128785e+00 -1.917934904099604e+00 2.91809e-11 1.97432e-10 2 -3.548549223925274e+00 -3.548549223922575e+00 2.69873e-12 1.11368e-08 * 3 4.571717050204829e-01 4.571717050504667e-01 2.99838e-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 = ----------------------- = 3.26660e-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.