!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 Supported species : C Fe Ti 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 = C | a0 = 3.379122734069824 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 1.092309839360530e+00 1.092309839357687e+00 2.84328e-12 2.02174e-10 2 1.319831852488679e+00 1.319831852501457e+00 1.27782e-11 3.48614e-10 3 1.328900847922356e+00 1.328900847926936e+00 4.57989e-12 8.81932e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 1.492184093843548e-01 1.492184094226212e-01 3.82664e-11 4.53542e-10 2 1.026997481234198e-01 1.026997481334321e-01 1.00123e-11 2.63244e-10 3 -2.288644405007132e+00 -2.288644405010788e+00 3.65574e-12 3.56333e-09 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.448196775949939e+00 -1.448196775966541e+00 1.66018e-11 1.27457e-10 2 -8.832314185768180e-01 -8.832314186131952e-01 3.63772e-11 9.59894e-10 3 1.658459224345780e-01 1.658459224024091e-01 3.21689e-11 1.24510e-09 ----------------------------------------------------------------------------------------------------- 4 C 1 -3.628311818772160e+00 -3.628311818778217e+00 6.05693e-12 1.17070e-09 2 -4.591923051173579e-01 -4.591923051672714e-01 4.99135e-11 2.17053e-10 3 -1.207589754927220e+00 -1.207589754921955e+00 5.26490e-12 1.73671e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 6.858700907488685e-01 6.858700907652471e-01 1.63786e-11 7.03279e-10 2 -5.153106385536519e-01 -5.153106385595094e-01 5.85754e-12 1.50657e-09 3 -2.258894210345062e+00 -2.258894210319581e+00 2.54814e-11 5.33849e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 2.110833512815381e-01 2.110833512917982e-01 1.02602e-11 2.61095e-09 2 -1.117054728443571e+00 -1.117054728479548e+00 3.59772e-11 2.21019e-11 3 -4.880986211114936e-01 -4.880986211543393e-01 4.28457e-11 5.53237e-09 * ----------------------------------------------------------------------------------------------------- 7 C 1 3.431911692715952e-01 3.431911692793491e-01 7.75391e-12 2.15320e-10 2 -2.569399860037042e+00 -2.569399860023291e+00 1.37517e-11 2.02341e-10 3 -7.952249175850854e-01 -7.952249173493441e-01 2.35741e-10 1.93365e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 5.473820317653322e-02 5.473820312665672e-02 4.98765e-11 4.56470e-10 2 1.563464217983682e+00 1.563464217975621e+00 8.06044e-12 6.90705e-10 3 7.934802051927070e-01 7.934802052236988e-01 3.09918e-11 4.28902e-09 ----------------------------------------------------------------------------------------------------- 9 C 1 -3.464296245785820e+00 -3.464296245840833e+00 5.50133e-11 8.19152e-10 2 -3.424179713169553e+00 -3.424179713204723e+00 3.51701e-11 1.96132e-10 3 5.112564575363365e-02 5.112564577800378e-02 2.43701e-11 1.48531e-09 ----------------------------------------------------------------------------------------------------- 10 C 1 -1.408664835520839e+00 -1.408664835489063e+00 3.17755e-11 5.18223e-09 * 2 7.681547609521700e+00 7.681547609599166e+00 7.74660e-11 2.08845e-08 * 3 -4.728738633493110e+00 -4.728738633460101e+00 3.30092e-11 3.37002e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.218321598819879e+00 -3.218321598855045e+00 3.51661e-11 3.55287e-10 2 -4.704251278326946e+00 -4.704251278438690e+00 1.11744e-10 5.60690e-09 * 3 -1.919712274461900e+00 -1.919712274461408e+00 4.91607e-13 3.68021e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 -2.993055339961323e+00 -2.993055339935867e+00 2.54556e-11 7.11124e-11 2 1.325975329724887e+00 1.325975329742516e+00 1.76288e-11 4.04783e-09 3 9.093392494550619e-01 9.093392494974684e-01 4.24064e-11 1.85913e-09 ----------------------------------------------------------------------------------------------------- 13 C 1 4.590136015277560e+00 4.590136014957579e+00 3.19981e-10 1.08815e-09 2 -1.663281210613753e+00 -1.663281210684315e+00 7.05627e-11 3.35834e-10 3 -7.883992573841507e+00 -7.883992574253424e+00 4.11917e-10 3.18143e-09 ----------------------------------------------------------------------------------------------------- 14 C 1 1.546639133382125e+00 1.546639133312937e+00 6.91882e-11 1.06990e-10 2 1.382080156502746e-01 1.382080156584408e-01 8.16616e-12 1.56446e-09 3 -1.453227625772474e+00 -1.453227625768987e+00 3.48632e-12 3.08304e-11 ----------------------------------------------------------------------------------------------------- 15 C 1 8.683784966198626e+00 8.683784966037928e+00 1.60698e-10 1.26166e-09 2 -5.423130009961774e+00 -5.423130009939499e+00 2.22746e-11 2.56190e-09 3 -3.414019990694702e-01 -3.414019989251131e-01 1.44357e-10 3.28202e-10 ----------------------------------------------------------------------------------------------------- 16 C 1 -5.498095052534360e+00 -5.498095052593372e+00 5.90115e-11 1.36467e-09 2 1.051576866281386e+01 1.051576866291078e+01 9.69216e-11 5.21895e-10 3 6.363586978734819e+00 6.363586978779894e+00 4.50751e-11 3.83970e-09 ----------------------------------------------------------------------------------------------------- 17 C 1 -2.888011762934068e+00 -2.888011762950925e+00 1.68563e-11 4.63130e-10 2 -3.584056086019938e+00 -3.584056085998434e+00 2.15037e-11 6.86630e-10 3 -1.094685418820608e+00 -1.094685418832546e+00 1.19380e-11 2.28868e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 1.281709253245559e+00 1.281709253322540e+00 7.69809e-11 1.00429e-10 2 2.089589210808729e+00 2.089589210820113e+00 1.13842e-11 1.62709e-10 3 -1.760938978690904e+00 -1.760938978761469e+00 7.05651e-11 9.86340e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 7.049561868523531e-01 7.049561868076745e-01 4.46786e-11 8.30294e-10 2 -2.849817403532466e+00 -2.849817403593483e+00 6.10170e-11 4.90767e-10 3 2.486429197974936e+00 2.486429197960302e+00 1.46336e-11 3.97844e-09 ----------------------------------------------------------------------------------------------------- 20 C 1 -2.087024541002428e+00 -2.087024541006667e+00 4.23928e-12 1.94315e-10 2 1.905507101452630e+00 1.905507101502806e+00 5.01761e-11 1.81510e-10 3 2.882481477313429e+00 2.882481477353770e+00 4.03406e-11 1.45413e-09 ----------------------------------------------------------------------------------------------------- 21 C 1 8.950418634486651e-01 8.950418634886969e-01 4.00318e-11 5.74890e-10 2 -4.380691651886285e+00 -4.380691651976291e+00 9.00062e-11 6.81636e-10 3 2.298247760145488e+00 2.298247760076654e+00 6.88343e-11 3.15288e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 6.172679958181868e+00 6.172679958243699e+00 6.18314e-11 1.91532e-10 2 2.886466169665467e+00 2.886466169701973e+00 3.65059e-11 8.71720e-11 3 3.606962562095275e+00 3.606962562090350e+00 4.92451e-12 4.35797e-09 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.080359061767644e+00 -1.080359061823933e+00 5.62888e-11 4.41078e-10 2 4.007065332994884e-01 4.007065332888506e-01 1.06377e-11 2.79132e-10 3 -1.587128413191652e+00 -1.587128413148788e+00 4.28642e-11 8.91945e-09 * ----------------------------------------------------------------------------------------------------- 24 C 1 2.741909670478999e-01 2.741909669512074e-01 9.66925e-11 1.85987e-10 2 5.072928317850394e-01 5.072928318194684e-01 3.44290e-11 2.28292e-10 3 6.379951336275423e-01 6.379951335456874e-01 8.18550e-11 1.50073e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 1.450093316372779e-01 1.450093315960863e-01 4.11916e-11 3.16687e-09 2 -1.320626048611824e+00 -1.320626048543440e+00 6.83849e-11 2.59253e-11 3 -1.732980159660823e+00 -1.732980159646078e+00 1.47446e-11 3.15983e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 1.970944270473142e+00 1.970944270438152e+00 3.49898e-11 3.75425e-10 2 2.387488458851972e+00 2.387488458867479e+00 1.55067e-11 1.18962e-09 3 -2.776032638552620e+00 -2.776032638568333e+00 1.57137e-11 1.68225e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -4.445179763624720e+00 -4.445179763599231e+00 2.54889e-11 6.34133e-10 2 7.159566721230448e-01 7.159566720906816e-01 3.23632e-11 1.20223e-10 3 2.367241232516216e+00 2.367241232541689e+00 2.54725e-11 2.82264e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 -2.436705529688970e+00 -2.436705529757311e+00 6.83409e-11 2.44081e-09 2 2.496988115228055e-01 2.496988115006593e-01 2.21462e-11 7.67390e-11 3 4.099964345096520e+00 4.099964345003055e+00 9.34648e-11 9.50640e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 9.262999627732768e-02 9.262999626230291e-02 1.50248e-11 5.51142e-09 * 2 -3.175489452109070e+00 -3.175489452036202e+00 7.28675e-11 1.56066e-10 3 3.241923103245001e-01 3.241923103734771e-01 4.89769e-11 2.70606e-09 ----------------------------------------------------------------------------------------------------- 30 C 1 3.282266654622444e+00 3.282266654625327e+00 2.88303e-12 6.51553e-09 * 2 -5.810755502495926e-01 -5.810755503329076e-01 8.33150e-11 9.74647e-11 3 -2.973366520691264e-01 -2.973366520393028e-01 2.98236e-11 1.05659e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 2.882510484910914e-01 2.882510484212170e-01 6.98744e-11 1.42494e-10 2 9.345825297109713e-01 9.345825297191517e-01 8.18035e-12 9.47344e-10 3 -5.600674302016100e-01 -5.600674303011625e-01 9.95525e-11 1.52614e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 2.131571618002790e+00 2.131571617993312e+00 9.47820e-12 3.51714e-11 2 1.926003599682988e+00 1.926003599625091e+00 5.78968e-11 4.15807e-10 3 4.858901838214733e+00 4.858901838122818e+00 9.19149e-11 1.23468e-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 = 8, direction = 1: |F_model - F_numer| error = ----------------------- = 9.11183e-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. MONOATOMIC STRUCTURE -- Species = Fe | a0 = 3.611098289489746 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 6.531040542283564e-01 6.531040542283005e-01 5.58442e-14 3.86993e-10 2 8.774249598004524e-01 8.774249598000549e-01 3.97571e-13 2.04365e-09 3 7.915895900026727e-01 7.915895899484238e-01 5.42489e-11 9.35066e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -1.648397273308027e-01 -1.648397271729579e-01 1.57845e-10 3.93432e-10 2 -2.939735902711997e-01 -2.939735903565234e-01 8.53237e-11 2.37568e-10 3 1.013457736029484e+00 1.013457736133192e+00 1.03708e-10 1.83832e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -2.103127900955259e-01 -2.103127901019859e-01 6.45994e-12 1.73856e-09 2 1.115189169209328e+00 1.115189169200405e+00 8.92286e-12 3.44344e-10 3 4.597048224485020e-02 4.597048223631799e-02 8.53222e-12 1.73475e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 1.018879706021519e+00 1.018879706024477e+00 2.95830e-12 1.73848e-11 2 -5.188936709751248e-01 -5.188936709533674e-01 2.17575e-11 1.92614e-10 3 -4.781229623696006e-01 -4.781229623699360e-01 3.35398e-13 9.46950e-11 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -4.186260108589866e-01 -4.186260108568604e-01 2.12624e-12 8.86013e-10 2 9.013231405714812e-01 9.013231405359737e-01 3.55075e-11 2.28844e-10 3 6.323189288605917e-01 6.323189288617431e-01 1.15141e-12 1.02959e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -2.510662175774263e-01 -2.510662175698718e-01 7.55451e-12 1.00714e-10 2 -5.076535333563631e-01 -5.076535333556280e-01 7.35079e-13 4.25319e-10 3 6.671841371630052e-01 6.671841371656206e-01 2.61546e-12 2.93254e-09 * ----------------------------------------------------------------------------------------------------- 7 Fe 1 -7.050985767099658e-01 -7.050985767059615e-01 4.00424e-12 7.97074e-11 2 8.032110630115616e-01 8.032110629947802e-01 1.67815e-11 1.52053e-10 3 3.211980520765608e-01 3.211980520279827e-01 4.85781e-11 3.01532e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.522557145119805e+00 1.522557145186052e+00 6.62470e-11 5.20772e-09 * 2 -2.726938564853699e-01 -2.726938564257345e-01 5.96354e-11 3.92287e-10 3 -1.788644655248408e+00 -1.788644655259269e+00 1.08609e-11 1.87924e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 8.739821545403664e-01 8.739821545460980e-01 5.73153e-12 9.32271e-11 2 -1.064761524915681e-01 -1.064761525064806e-01 1.49124e-11 1.99053e-10 3 7.654026666697596e-01 7.654026666794423e-01 9.68270e-12 9.36493e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -2.311972371195907e-01 -2.311972371204672e-01 8.76438e-13 1.22738e-09 2 -8.959518975261772e-01 -8.959518975225724e-01 3.60478e-12 8.07067e-11 3 8.210500897048724e-01 8.210500897080375e-01 3.16513e-12 1.02204e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.147401796676975e+00 -1.147401796640372e+00 3.66036e-11 5.32649e-10 2 6.483225722907271e-02 6.483225725108099e-02 2.20083e-11 4.47144e-09 * 3 -8.138512191639979e-01 -8.138512192161927e-01 5.21948e-11 6.45503e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 8.505617748164200e-01 8.505617748163571e-01 6.29496e-14 4.48674e-09 * 2 -9.857250556902680e-01 -9.857250557013834e-01 1.11153e-11 5.47608e-11 3 3.195223015788085e-02 3.195223015704927e-02 8.31578e-13 3.05129e-09 * ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.255655859225323e+00 -1.255655859298576e+00 7.32532e-11 3.22657e-10 2 2.919997520396708e-01 2.919997520506478e-01 1.09770e-11 5.52823e-10 3 -5.335577524262040e-01 -5.335577523918867e-01 3.43172e-11 4.09347e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -4.464929031355759e-01 -4.464929031337260e-01 1.84991e-12 4.95283e-10 2 -4.384586275756315e-01 -4.384586275516877e-01 2.39438e-11 1.30010e-10 3 3.818586333216254e-01 3.818586333523301e-01 3.07047e-11 1.33219e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 1.959785091790365e+00 1.959785091829659e+00 3.92946e-11 1.36452e-10 2 -7.122941752179340e-01 -7.122941751682852e-01 4.96488e-11 1.74673e-10 3 -1.045637546246935e+00 -1.045637546227185e+00 1.97506e-11 8.66796e-11 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -1.801068857835907e-01 -1.801068858541897e-01 7.05991e-11 1.99976e-10 2 -2.956544313830998e-01 -2.956544313342524e-01 4.88474e-11 4.59718e-10 3 4.811994253478892e-01 4.811994254472078e-01 9.93186e-11 2.22160e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 9.033848136164031e-01 9.033848136239342e-01 7.53109e-12 3.66785e-11 2 8.952420696131940e-01 8.952420696066411e-01 6.55287e-12 3.59303e-11 3 -2.883219495331220e-02 -2.883219494772149e-02 5.59071e-12 7.19631e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -3.079807186896367e+00 -3.079807186878139e+00 1.82281e-11 7.80476e-10 2 1.189935197751199e+00 1.189935197700421e+00 5.07783e-11 2.89110e-10 3 -8.173858424956135e-01 -8.173858424834398e-01 1.21737e-11 6.47901e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -2.391334712489831e+00 -2.391334712423027e+00 6.68043e-11 3.41041e-09 * 2 -1.761084935583585e+00 -1.761084935590360e+00 6.77502e-12 3.88629e-10 3 8.504265170846367e-01 8.504265170446097e-01 4.00270e-11 7.94284e-11 ----------------------------------------------------------------------------------------------------- 20 Fe 1 6.637878402267190e-01 6.637878401938878e-01 3.28312e-11 4.97683e-09 * 2 1.930105400271845e-01 1.930105400327944e-01 5.60998e-12 3.79309e-09 * 3 -8.415752285975140e-01 -8.415752285976245e-01 1.10467e-13 4.79258e-11 ----------------------------------------------------------------------------------------------------- 21 Fe 1 8.078340374079352e-01 8.078340373493885e-01 5.85467e-11 7.51400e-11 2 -1.472119461574448e+00 -1.472119461623262e+00 4.88141e-11 1.46849e-10 3 -1.314707959020658e+00 -1.314707958986079e+00 3.45795e-11 2.66888e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 2.029171119948031e+00 2.029171119945996e+00 2.03526e-12 3.88471e-10 2 -3.499312642146024e-01 -3.499312642276812e-01 1.30788e-11 4.20096e-10 3 -2.462500797323428e+00 -2.462500797333474e+00 1.00466e-11 8.74838e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.115600321610504e-01 -6.115600321694848e-01 8.43448e-12 4.70697e-11 2 3.699260587857014e-01 3.699260587958300e-01 1.01286e-11 1.49322e-09 3 -3.593079105320437e-01 -3.593079105502543e-01 1.82106e-11 3.98819e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 1.391609462629645e+00 1.391609462722805e+00 9.31599e-11 3.11502e-11 2 2.764061312428324e+00 2.764061312358135e+00 7.01892e-11 2.16743e-08 * 3 3.032583048243576e+00 3.032583048239268e+00 4.30767e-12 7.70886e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 7.927522666315290e-01 7.927522666844073e-01 5.28784e-11 3.18281e-09 * 2 -7.751910631873621e-01 -7.751910631562334e-01 3.11287e-11 3.63258e-11 3 -1.266265955368485e+00 -1.266265955332618e+00 3.58666e-11 1.65392e-08 * ----------------------------------------------------------------------------------------------------- 26 Fe 1 2.664887420978297e-01 2.664887421013941e-01 3.56432e-12 2.85569e-10 2 -6.881318362559992e-01 -6.881318362715045e-01 1.55054e-11 7.16403e-09 * 3 -5.679606360104426e-01 -5.679606359610421e-01 4.94005e-11 2.20327e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 3.182914362765181e-01 3.182914362403359e-01 3.61822e-11 6.62903e-10 2 -2.502423160122495e+00 -2.502423160070929e+00 5.15659e-11 1.28177e-08 * 3 -4.608245327462217e-01 -4.608245327101259e-01 3.60958e-11 5.78315e-09 * ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.425401536784194e+00 -1.425401536835768e+00 5.15732e-11 6.67718e-10 2 1.751051153778242e+00 1.751051153427000e+00 3.51242e-10 4.89274e-10 3 9.964767895750759e-01 9.964767896982289e-01 1.23153e-10 5.76243e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.942361039938302e+00 -1.942361039889332e+00 4.89702e-11 2.85252e-09 * 2 7.063143074406565e-01 7.063143073455509e-01 9.51056e-11 6.80158e-10 3 2.600003459840162e+00 2.600003459922883e+00 8.27201e-11 5.47975e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -5.245444447401980e-01 -5.245444448384506e-01 9.82526e-11 1.81955e-10 2 -2.969168511491090e-01 -2.969168511725249e-01 2.34158e-11 1.03325e-10 3 4.351670832640456e-01 4.351670832781140e-01 1.40684e-11 5.20826e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -7.810225907865074e-01 -7.810225907639432e-01 2.25642e-11 1.82396e-10 2 4.064624893691896e-01 4.064624893999385e-01 3.07489e-11 4.84180e-11 3 -5.447882256961571e-01 -5.447882257016057e-01 5.44853e-12 1.85710e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.714639902958772e+00 1.714639902992084e+00 3.33127e-11 1.40890e-10 2 5.435900920050784e-01 5.435900919974801e-01 7.59826e-12 5.45369e-10 3 -5.438754513876642e-01 -5.438754514713069e-01 8.36426e-11 1.05520e-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 = 2, direction = 1: |F_model - F_numer| error = ----------------------- = 9.57565e-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. MONOATOMIC STRUCTURE -- Species = Ti | a0 = 4.133002281188965 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 6.481859241066594e-01 6.481859240931053e-01 1.35542e-11 6.49761e-11 2 6.234380752654644e-01 6.234380752629163e-01 2.54807e-12 1.05215e-11 3 8.401756641721418e-01 8.401756641444864e-01 2.76554e-11 2.93048e-10 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -8.015484887532256e-01 -8.015484887533449e-01 1.19349e-13 2.33285e-10 2 -3.267028760292521e-01 -3.267028760092319e-01 2.00202e-11 1.60665e-10 3 2.614574471756028e-01 2.614574471776818e-01 2.07906e-12 1.29459e-10 ----------------------------------------------------------------------------------------------------- 3 Ti 1 -3.557923165987864e-01 -3.557923166022307e-01 3.44424e-12 7.15617e-11 2 6.192830238283339e-01 6.192830238256418e-01 2.69207e-12 7.32063e-11 3 -2.184057583862066e+00 -2.184057583880693e+00 1.86269e-11 1.92666e-10 ----------------------------------------------------------------------------------------------------- 4 Ti 1 -1.000326738725022e+00 -1.000326738733823e+00 8.80096e-12 1.24092e-10 2 -5.765905286161331e-01 -5.765905286297121e-01 1.35789e-11 5.63169e-09 * 3 -1.593850005238336e+00 -1.593850005220119e+00 1.82170e-11 1.12609e-10 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -1.620684119750665e+00 -1.620684119744223e+00 6.44196e-12 1.07263e-09 * 2 -5.186210967817053e-01 -5.186210967951006e-01 1.33953e-11 3.26106e-11 3 -1.260030627551133e+00 -1.260030627551916e+00 7.83151e-13 1.26518e-10 ----------------------------------------------------------------------------------------------------- 6 Ti 1 2.083675314644571e-01 2.083675314413029e-01 2.31543e-11 2.69759e-10 2 6.055050722052682e-01 6.055050721978569e-01 7.41129e-12 1.63003e-10 3 -2.096110559111897e-01 -2.096110559164221e-01 5.23240e-12 2.76823e-09 * ----------------------------------------------------------------------------------------------------- 7 Ti 1 6.746203776564208e-01 6.746203776441904e-01 1.22304e-11 6.17325e-11 2 2.124241385928023e-01 2.124241386186712e-01 2.58690e-11 8.83537e-11 3 1.192821449002047e+00 1.192821448996981e+00 5.06684e-12 1.02555e-10 ----------------------------------------------------------------------------------------------------- 8 Ti 1 7.274332040667056e-01 7.274332041303514e-01 6.36458e-11 3.46652e-10 2 -9.820524517749378e-01 -9.820524517663466e-01 8.59124e-12 2.99775e-10 3 3.839505373952180e-01 3.839505373985142e-01 3.29620e-12 1.26127e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 -1.257256555933811e-01 -1.257256555866429e-01 6.73822e-12 3.58656e-11 2 -3.131860467639476e-01 -3.131860467744256e-01 1.04781e-11 3.01680e-11 3 -2.532310230329365e-01 -2.532310230479387e-01 1.50021e-11 1.28062e-10 ----------------------------------------------------------------------------------------------------- 10 Ti 1 1.604016327965452e-01 1.604016328019768e-01 5.43163e-12 1.08869e-10 2 3.407764405224489e-01 3.407764405333695e-01 1.09205e-11 1.07447e-10 3 -5.996794391788395e-01 -5.996794391817288e-01 2.88936e-12 1.72982e-10 ----------------------------------------------------------------------------------------------------- 11 Ti 1 1.149900283848019e+00 1.149900283810445e+00 3.75742e-11 3.46099e-09 * 2 -1.151368680729501e+00 -1.151368680692294e+00 3.72076e-11 1.02869e-10 3 3.914712657944679e-01 3.914712658156889e-01 2.12209e-11 1.53231e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 -7.724568595406356e-01 -7.724568595654554e-01 2.48198e-11 5.14955e-12 2 1.026854534846349e+00 1.026854534843478e+00 2.87059e-12 4.63514e-11 3 -8.118706564872416e-02 -8.118706567138891e-02 2.26647e-11 1.61501e-10 ----------------------------------------------------------------------------------------------------- 13 Ti 1 -5.289318489887239e-01 -5.289318489795116e-01 9.21230e-12 1.09753e-10 2 -1.215719672747612e+00 -1.215719672770146e+00 2.25346e-11 1.13530e-10 3 6.080707688794589e-01 6.080707688997583e-01 2.02994e-11 5.27565e-11 ----------------------------------------------------------------------------------------------------- 14 Ti 1 5.217533271322466e-01 5.217533271322000e-01 4.66294e-14 6.61682e-12 2 8.416690999167373e-01 8.416690999151458e-01 1.59150e-12 1.62107e-11 3 -4.667134075211813e-01 -4.667134075164356e-01 4.74576e-12 2.79727e-11 ----------------------------------------------------------------------------------------------------- 15 Ti 1 -5.704836550444687e-01 -5.704836550369963e-01 7.47247e-12 1.00402e-09 * 2 -9.144984136607173e-01 -9.144984136492987e-01 1.14185e-11 1.23159e-10 3 -1.354208913750518e+00 -1.354208913741164e+00 9.35452e-12 7.23885e-11 ----------------------------------------------------------------------------------------------------- 16 Ti 1 1.066486217481838e-01 1.066486217389989e-01 9.18485e-12 2.45875e-09 * 2 1.503519180186353e+00 1.503519180162300e+00 2.40528e-11 2.45471e-10 3 9.058109747612983e-01 9.058109748006093e-01 3.93110e-11 2.13741e-10 ----------------------------------------------------------------------------------------------------- 17 Ti 1 -5.844924876402192e-01 -5.844924876323278e-01 7.89147e-12 3.01438e-10 2 -2.872051706724047e-01 -2.872051706496976e-01 2.27071e-11 3.31176e-11 3 4.205035790688142e-01 4.205035790706349e-01 1.82071e-12 1.46072e-10 ----------------------------------------------------------------------------------------------------- 18 Ti 1 1.018892564515871e+00 1.018892564620042e+00 1.04172e-10 4.97296e-10 2 -4.104173131718445e-02 -4.104173131365788e-02 3.52657e-12 2.15434e-10 3 1.579530312735478e+00 1.579530312640941e+00 9.45370e-11 4.02141e-11 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -5.430904389182110e-01 -5.430904388796735e-01 3.85375e-11 1.74973e-11 2 -6.826927145272372e-01 -6.826927145261894e-01 1.04783e-12 4.93332e-09 * 3 -3.534092919725582e-01 -3.534092919556532e-01 1.69049e-11 4.35477e-11 ----------------------------------------------------------------------------------------------------- 20 Ti 1 2.517715438348516e-01 2.517715438223204e-01 1.25312e-11 1.60576e-10 2 -1.877883769435063e-01 -1.877883769609902e-01 1.74839e-11 9.52029e-10 * 3 -4.264447598392499e-01 -4.264447598101097e-01 2.91402e-11 5.46299e-11 ----------------------------------------------------------------------------------------------------- 21 Ti 1 1.305793496747812e+00 1.305793496741052e+00 6.75993e-12 2.63372e-09 * 2 6.382452084910561e-01 6.382452084568908e-01 3.41653e-11 3.19831e-10 3 1.963838046691904e+00 1.963838046681296e+00 1.06075e-11 3.38453e-10 ----------------------------------------------------------------------------------------------------- 22 Ti 1 -7.425425902262892e-01 -7.425425902262697e-01 1.95399e-14 5.54359e-11 2 -4.741721620163906e-01 -4.741721619996832e-01 1.67074e-11 5.64563e-10 3 7.910969301253477e-01 7.910969301814342e-01 5.60866e-11 9.64827e-11 ----------------------------------------------------------------------------------------------------- 23 Ti 1 -8.667525784594038e-01 -8.667525784939113e-01 3.45075e-11 2.23460e-10 2 3.937288571382260e-01 3.937288571501573e-01 1.19313e-11 6.76630e-11 3 -4.264814175088859e-01 -4.264814175225008e-01 1.36149e-11 1.44081e-10 ----------------------------------------------------------------------------------------------------- 24 Ti 1 1.389666460144146e+00 1.389666460144761e+00 6.14175e-13 8.95268e-11 2 9.375801508828616e-01 9.375801508929609e-01 1.00993e-11 2.84933e-10 3 -8.635682800276598e-01 -8.635682800605290e-01 3.28692e-11 3.77740e-10 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -8.559719298596412e-01 -8.559719298815983e-01 2.19571e-11 5.13467e-11 2 5.539094530338808e-01 5.539094530283003e-01 5.58054e-12 1.79396e-10 3 2.647217552076061e-01 2.647217551874461e-01 2.01600e-11 4.10273e-09 * ----------------------------------------------------------------------------------------------------- 26 Ti 1 -1.389512453386561e+00 -1.389512453409115e+00 2.25533e-11 1.85039e-10 2 -9.933460422676472e-01 -9.933460422495347e-01 1.81125e-11 4.98678e-11 3 -4.282152758045155e-01 -4.282152757694937e-01 3.50218e-11 8.64454e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 3.942296506288043e-01 3.942296506199532e-01 8.85114e-12 7.51665e-11 2 7.289313709705941e-01 7.289313709698433e-01 7.50844e-13 2.37513e-10 3 -5.191793202230760e-01 -5.191793202013063e-01 2.17697e-11 4.17750e-10 ----------------------------------------------------------------------------------------------------- 28 Ti 1 2.371280478890084e-01 2.371280478930621e-01 4.05365e-12 6.47253e-10 2 -2.841949316904999e-01 -2.841949316334113e-01 5.70887e-11 1.44904e-10 3 -2.416399480666394e-01 -2.416399480276649e-01 3.89744e-11 1.52296e-10 ----------------------------------------------------------------------------------------------------- 29 Ti 1 1.523474949888393e+00 1.523474949898784e+00 1.03908e-11 3.14770e-11 2 -4.814859286754777e-01 -4.814859286274469e-01 4.80307e-11 1.30834e-10 3 1.863888754533910e-01 1.863888754348403e-01 1.85507e-11 9.11829e-11 ----------------------------------------------------------------------------------------------------- 30 Ti 1 7.406151323825591e-03 7.406151348851957e-03 2.50264e-11 5.44422e-11 2 6.274152679175283e-01 6.274152679335188e-01 1.59904e-11 8.56463e-10 3 1.225500370968123e+00 1.225500370997141e+00 2.90179e-11 1.23858e-10 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -5.655071306532605e-01 -5.655071306518331e-01 1.42741e-12 1.29102e-10 2 4.404667912143734e-02 4.404667911610072e-02 5.33662e-12 3.72614e-11 3 -5.797697919793513e-01 -5.797697919852194e-01 5.86808e-12 1.15777e-10 ----------------------------------------------------------------------------------------------------- 32 Ti 1 9.981455243465447e-01 9.981455243594300e-01 1.28854e-11 1.13091e-10 2 -2.666597277051870e-01 -2.666597277156832e-01 1.04962e-11 5.87570e-11 3 8.259392296859612e-01 8.259392296966640e-01 1.07028e-11 4.86040e-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 = 30, direction = 1: |F_model - F_numer| error = ----------------------- = 3.37913e-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 = C Fe Ti | a0 = 3.534374248282802 | (Configuration in file "config-CFeTi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 8.554307271641741e-01 8.554307271810645e-01 1.68904e-11 5.94806e-11 2 7.551150262283691e-01 7.551150262261389e-01 2.23022e-12 1.93678e-11 3 2.095936835591781e+00 2.095936835596931e+00 5.15055e-12 4.45208e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 -3.617409246007330e+00 -3.617409245978841e+00 2.84897e-11 2.43423e-10 2 1.800503501529312e+00 1.800503501582585e+00 5.32727e-11 2.87246e-11 3 -1.512810938625935e-01 -1.512810938787892e-01 1.61957e-11 6.52351e-11 ----------------------------------------------------------------------------------------------------- 3 Ti 1 -2.523075958457948e+00 -2.523075958414827e+00 4.31206e-11 1.10643e-10 2 -3.724590450711492e+00 -3.724590450731386e+00 1.98939e-11 2.50337e-10 3 -3.763773818022818e+00 -3.763773817969508e+00 5.33094e-11 3.43595e-10 ----------------------------------------------------------------------------------------------------- 4 Ti 1 -2.189601059908800e+00 -2.189601059924442e+00 1.56426e-11 1.86502e-10 2 9.494967934634196e-01 9.494967934607268e-01 2.69285e-12 4.22993e-10 3 -2.129540521680265e+00 -2.129540521685578e+00 5.31353e-12 2.13296e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 -2.156260575450163e-01 -2.156260575336739e-01 1.13424e-11 6.80127e-10 2 -1.695518011979468e+00 -1.695518011984133e+00 4.66538e-12 2.61485e-10 3 -4.702615422320605e-01 -4.702615421907766e-01 4.12839e-11 2.26834e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 1.205059213990654e+00 1.205059213967044e+00 2.36100e-11 7.38056e-11 2 1.235127064448396e+00 1.235127064433337e+00 1.50586e-11 1.29375e-10 3 6.631246184697974e-01 6.631246184706352e-01 8.37774e-13 4.08668e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -2.159738522092683e-01 -2.159738522488913e-01 3.96230e-11 4.93954e-11 2 -3.005370378512192e-01 -3.005370378447078e-01 6.51140e-12 1.86690e-09 * 3 1.733765599232811e+00 1.733765599216450e+00 1.63607e-11 9.88847e-11 ----------------------------------------------------------------------------------------------------- 8 C 1 1.636966282612541e+00 1.636966282608720e+00 3.82139e-12 9.94350e-10 2 2.505522980483204e+00 2.505522980547777e+00 6.45728e-11 2.79910e-10 3 3.522334392803333e+00 3.522334392805761e+00 2.42828e-12 2.15202e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 -3.486647907696662e-02 -3.486647909510698e-02 1.81404e-11 1.34525e-10 2 -3.364986037550105e+00 -3.364986037580932e+00 3.08269e-11 1.01551e-10 3 -1.931704404023905e+00 -1.931704404015419e+00 8.48632e-12 1.26117e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 3.852887037471783e+00 3.852887037390502e+00 8.12803e-11 3.64250e-10 2 8.918392489517313e-02 8.918392488107883e-02 1.40943e-11 1.51787e-10 3 -1.099888506990956e+00 -1.099888507015856e+00 2.49003e-11 1.50855e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -4.994322712148662e-01 -4.994322712243105e-01 9.44433e-12 2.10792e-09 * 2 1.478366155591252e+00 1.478366155528426e+00 6.28269e-11 4.04754e-10 3 -5.943331801736988e+00 -5.943331801684223e+00 5.27649e-11 3.37493e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 -1.267792900275205e+00 -1.267792900269561e+00 5.64393e-12 4.23024e-11 2 1.193707682673072e+00 1.193707682678375e+00 5.30309e-12 6.37587e-10 3 3.646341494613193e+00 3.646341494623077e+00 9.88365e-12 7.84373e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 -4.034503274204784e-01 -4.034503274145386e-01 5.93986e-12 3.70005e-11 2 4.059427571633859e+00 4.059427571500325e+00 1.33534e-10 1.46029e-10 3 7.107135147265089e-01 7.107135147225632e-01 3.94573e-12 3.94036e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -1.718013710752125e+00 -1.718013710750613e+00 1.51146e-12 1.18770e-10 2 -1.268638571448676e+00 -1.268638571442014e+00 6.66245e-12 8.16498e-11 3 9.151294710708586e-01 9.151294710552791e-01 1.55795e-11 2.86625e-11 ----------------------------------------------------------------------------------------------------- 15 Ti 1 8.640340699620099e-01 8.640340699329070e-01 2.91029e-11 8.30092e-11 2 9.006504524568830e-01 9.006504525310072e-01 7.41242e-11 5.29365e-10 3 -4.745617701404400e+00 -4.745617701482962e+00 7.85620e-11 9.19984e-11 ----------------------------------------------------------------------------------------------------- 16 Ti 1 1.559890336776452e-01 1.559890337088105e-01 3.11653e-11 1.96474e-10 2 1.058371521907489e+00 1.058371521970175e+00 6.26856e-11 4.63975e-10 3 -1.153040668969462e+00 -1.153040668801629e+00 1.67833e-10 4.49505e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 1.639182784509547e+00 1.639182784523222e+00 1.36746e-11 1.18134e-10 2 6.730511205647619e-01 6.730511205960156e-01 3.12537e-11 3.92137e-10 3 3.104139799690878e-01 3.104139799281451e-01 4.09427e-11 1.70165e-10 ----------------------------------------------------------------------------------------------------- 18 Ti 1 -4.883743659959512e+00 -4.883743660022878e+00 6.33662e-11 3.59639e-10 2 -3.137104400242017e+00 -3.137104400277432e+00 3.54152e-11 4.72632e-10 3 5.780111857800739e+00 5.780111857720413e+00 8.03260e-11 9.32525e-11 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.960730776786082e-02 -1.960730777539359e-02 7.53277e-12 2.21923e-10 2 1.525896632852141e+00 1.525896632950345e+00 9.82037e-11 1.57665e-09 * 3 2.292646204505626e+00 2.292646204472120e+00 3.35065e-11 1.00950e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 9.979031917462536e-01 9.979031917591554e-01 1.29018e-11 8.49325e-10 2 -5.368975836775147e-01 -5.368975836680707e-01 9.44400e-12 3.36583e-10 3 -1.732893134294169e+00 -1.732893134246693e+00 4.74760e-11 7.21692e-10 ----------------------------------------------------------------------------------------------------- 21 Ti 1 3.716222402698549e+00 3.716222402645605e+00 5.29439e-11 2.27810e-10 2 -1.786293069291942e+00 -1.786293069337684e+00 4.57416e-11 1.43740e-09 3 -3.207109375251725e+00 -3.207109375392148e+00 1.40423e-10 9.86775e-11 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.626484851418958e+00 1.626484851420916e+00 1.95777e-12 2.04974e-10 2 -4.478560258217492e+00 -4.478560258239198e+00 2.17062e-11 2.89724e-10 3 6.724197940899312e-02 6.724197953177395e-02 1.22781e-10 4.24463e-10 ----------------------------------------------------------------------------------------------------- 23 Ti 1 1.691968929711469e-01 1.691968929613090e-01 9.83782e-12 1.15521e-10 2 5.771490653637364e-01 5.771490653353295e-01 2.84069e-11 7.37893e-11 3 1.648220488759770e+00 1.648220488716852e+00 4.29177e-11 2.37029e-10 ----------------------------------------------------------------------------------------------------- 24 C 1 -2.083747876343834e-01 -2.083747876879315e-01 5.35481e-11 1.70246e-09 * 2 1.311981674936376e+00 1.311981674940861e+00 4.48441e-12 1.06663e-09 3 -1.529677528899123e+00 -1.529677528901705e+00 2.58216e-12 1.22207e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -4.498741106719066e-01 -4.498741106165067e-01 5.53999e-11 4.93135e-10 2 -1.646171927601682e+00 -1.646171927667507e+00 6.58249e-11 3.86508e-10 3 -7.637273890413169e-01 -7.637273890682231e-01 2.69063e-11 2.44868e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 1.568060113668891e+00 1.568060113657926e+00 1.09655e-11 2.89043e-10 2 1.586142916988076e+00 1.586142916915718e+00 7.23577e-11 1.63746e-10 3 -6.610634078927021e-01 -6.610634078330476e-01 5.96545e-11 6.19644e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 3.351548084409730e-02 3.351548079096747e-02 5.31298e-11 9.46909e-09 * 2 3.153258422047612e-01 3.153258421697365e-01 3.50247e-11 1.99605e-10 3 1.915643221421677e+00 1.915643221198206e+00 2.23471e-10 1.65642e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.861194279582820e-01 -1.861194279321738e-01 2.61082e-11 1.80435e-09 * 2 1.700511336681315e-01 1.700511336765470e-01 8.41549e-12 1.04555e-10 3 7.374615793726437e-01 7.374615793858248e-01 1.31811e-11 6.87880e-11 ----------------------------------------------------------------------------------------------------- 29 Ti 1 6.071151441587592e-01 6.071151440542645e-01 1.04495e-10 2.50947e-10 2 3.770037203007926e+00 3.770037203143258e+00 1.35331e-10 3.24880e-10 3 -7.972259430381333e-02 -7.972259429813001e-02 5.68331e-12 3.95707e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 -8.111861251487067e-01 -8.111861252465786e-01 9.78719e-11 1.09732e-09 2 -2.319197896053063e+00 -2.319197896050504e+00 2.55973e-12 1.13486e-09 3 -8.696870321084356e-01 -8.696870320945281e-01 1.39074e-11 2.48242e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.557188161185830e+00 1.557188161238675e+00 5.28448e-11 1.71560e-10 2 1.229776058332201e+00 1.229776058397186e+00 6.49842e-11 2.23817e-10 3 4.955470503163695e+00 4.955470503187970e+00 2.42757e-11 3.79754e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 -1.241088106072189e+00 -1.241088105997073e+00 7.51159e-11 2.21044e-10 2 -2.926389078603866e+00 -2.926389078602803e+00 1.06226e-12 1.03734e-09 3 -7.622352201957818e-01 -7.622352202198435e-01 2.40616e-11 1.23018e-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 = 22, direction = 3: |F_model - F_numer| error = ----------------------- = 1.82595e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.37913e-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 3.37913e-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.