!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LeeJang_2007_FeH__MO_095610951957_000 Supported species : Fe H 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 = Fe | a0 = 3.5673227310180664 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 5.299636773515860e-01 5.299636773623323e-01 1.07463e-11 9.89611e-11 2 -1.398842103922727e+00 -1.398842103922808e+00 8.12683e-14 1.79086e-11 3 -1.396105503396710e+00 -1.396105503401916e+00 5.20606e-12 9.59968e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -2.824388266800276e+00 -2.824388266801340e+00 1.06359e-12 4.54603e-10 2 2.319418847254940e+00 2.319418847272430e+00 1.74896e-11 2.22720e-10 3 2.952052577841065e-01 2.952052577841484e-01 4.18554e-14 1.16053e-11 ----------------------------------------------------------------------------------------------------- 3 Fe 1 3.387805868621377e-01 3.387805868266973e-01 3.54404e-11 7.91904e-11 2 1.987873896584616e-01 1.987873896543998e-01 4.06172e-12 6.95767e-11 3 -5.425099808525415e-01 -5.425099809160653e-01 6.35237e-11 2.89784e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 8.569547760278952e-01 8.569547760413285e-01 1.34334e-11 2.07681e-10 2 1.916202196003047e+00 1.916202196017983e+00 1.49354e-11 1.80086e-10 3 1.705110508965479e+00 1.705110508948178e+00 1.73006e-11 2.60251e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 1.962848963468902e+00 1.962848963445449e+00 2.34537e-11 1.33805e-10 2 -2.542653450039912e+00 -2.542653450042781e+00 2.86882e-12 2.42433e-11 3 3.407819311907122e-01 3.407819311921236e-01 1.41137e-12 2.04164e-09 * ----------------------------------------------------------------------------------------------------- 6 Fe 1 -2.028734504771405e-01 -2.028734504929997e-01 1.58591e-11 7.29146e-11 2 8.058204608520393e-01 8.058204608464883e-01 5.55100e-12 3.28234e-10 3 3.632721325319225e-01 3.632721325320301e-01 1.07525e-13 3.45632e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.184219221222728e+00 1.184219221219101e+00 3.62688e-12 1.37381e-10 2 -3.210855547739097e+00 -3.210855547641843e+00 9.72542e-11 2.25358e-10 3 -3.344159624367846e+00 -3.344159624359876e+00 7.97007e-12 4.43147e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -1.287101642697756e+00 -1.287101642699663e+00 1.90692e-12 3.59339e-11 2 -7.947275202143858e-01 -7.947275202288855e-01 1.44997e-11 1.21019e-10 3 -1.140725133793675e+00 -1.140725133808410e+00 1.47355e-11 4.41750e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -3.575024537432094e-03 -3.575024540217410e-03 2.78532e-12 7.01272e-11 2 -1.017755240598461e+00 -1.017755240571232e+00 2.72289e-11 1.44412e-10 3 -6.781700899704290e-01 -6.781700899826927e-01 1.22636e-11 3.61081e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.078813522721701e+00 -1.078813522715437e+00 6.26366e-12 3.92364e-11 2 8.079810409210068e-01 8.079810409603729e-01 3.93662e-11 1.84846e-10 3 -1.517535569703561e+00 -1.517535569716244e+00 1.26827e-11 2.36415e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.404060492435388e+00 -1.404060492421488e+00 1.39004e-11 1.33485e-09 * 2 -1.200261139235739e+00 -1.200261139177614e+00 5.81248e-11 3.70997e-10 3 1.736935784811360e+00 1.736935784875263e+00 6.39027e-11 1.14899e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 3.799440542385977e-01 3.799440542305171e-01 8.08059e-12 2.66322e-10 2 5.223732920485523e-01 5.223732920581653e-01 9.61298e-12 1.77285e-10 3 8.547251282880017e-01 8.547251282644484e-01 2.35534e-11 1.73244e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.852183663888084e+00 -1.852183663937584e+00 4.95004e-11 1.62511e-10 2 -3.000599558958363e+00 -3.000599558947402e+00 1.09610e-11 3.03797e-10 3 -4.133934534048052e+00 -4.133934534053488e+00 5.43565e-12 2.73812e-09 * ----------------------------------------------------------------------------------------------------- 14 Fe 1 1.115287293688864e+00 1.115287293596810e+00 9.20544e-11 5.93714e-11 2 2.453510993634591e+00 2.453510993526525e+00 1.08066e-10 1.45274e-10 3 -1.400280697804070e+00 -1.400280697775322e+00 2.87483e-11 4.91600e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 3.804238550034964e+00 3.804238550010026e+00 2.49378e-11 3.73984e-10 2 -3.870097874221925e+00 -3.870097874208316e+00 1.36082e-11 2.40838e-08 * 3 6.779468520614002e-01 6.779468520471974e-01 1.42028e-11 5.74490e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.859091845204517e-01 1.859091845592966e-01 3.88450e-11 3.60572e-10 2 3.414508797476777e+00 3.414508797452304e+00 2.44733e-11 4.49094e-10 3 1.672629523494827e+00 1.672629523488434e+00 6.39311e-12 1.63612e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 3.477370205444982e-01 3.477370205455041e-01 1.00592e-12 8.28238e-11 2 4.043674920574862e-01 4.043674920451200e-01 1.23662e-11 1.45407e-10 3 1.038700287962140e-02 1.038700289208030e-02 1.24589e-11 5.68091e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -7.546591268870881e-01 -7.546591268752572e-01 1.18310e-11 4.88353e-10 2 7.032068327726319e-01 7.032068328650167e-01 9.23849e-11 5.42421e-10 3 1.117666207561179e+00 1.117666207595676e+00 3.44968e-11 1.63241e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.184591495005389e-01 2.184591495028171e-01 2.27823e-12 1.57407e-10 2 7.209744599831417e-01 7.209744599692888e-01 1.38529e-11 1.87517e-10 3 -7.547148969452943e-01 -7.547148969365048e-01 8.78941e-12 2.41188e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 1.446821911028816e+00 1.446821911040157e+00 1.13407e-11 5.26035e-11 2 3.798086479537187e-01 3.798086480557774e-01 1.02059e-10 2.62008e-10 3 -6.749066864603794e-01 -6.749066864706087e-01 1.02293e-11 1.97443e-11 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -2.069207131644649e+00 -2.069207131514137e+00 1.30512e-10 1.43652e-10 2 -5.118865193590056e-02 -5.118865199214512e-02 5.62446e-11 3.30286e-09 * 3 1.488038623849047e+00 1.488038623818428e+00 3.06193e-11 1.05849e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 8.677408513016429e-01 8.677408512926476e-01 8.99536e-12 1.45285e-10 2 3.059033687146913e+00 3.059033687140787e+00 6.12532e-12 5.46103e-10 3 2.420237289459630e+00 2.420237289452595e+00 7.03571e-12 1.47135e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -1.989202774578917e-01 -1.989202774298451e-01 2.80465e-11 1.74751e-10 2 4.114804016140313e-01 4.114804015806592e-01 3.33720e-11 6.78434e-11 3 3.161667315098719e-01 3.161667314823668e-01 2.75051e-11 9.69089e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -7.682621832382538e-01 -7.682621832324935e-01 5.76028e-12 3.51421e-10 2 -4.709221134301522e-01 -4.709221134132898e-01 1.68624e-11 1.07585e-09 3 -9.048378429546234e-01 -9.048378429619203e-01 7.29683e-12 9.05019e-11 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -5.329454971955933e-01 -5.329454971740171e-01 2.15762e-11 1.49473e-10 2 -6.911822561221715e-01 -6.911822560898938e-01 3.22777e-11 9.83142e-11 3 -1.072121655575055e-01 -1.072121654882145e-01 6.92911e-11 1.67009e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.682385723418167e+00 -1.682385723320735e+00 9.74316e-11 2.27150e-09 * 2 1.535351212001288e+00 1.535351212083004e+00 8.17160e-11 2.66678e-10 3 -1.757504495153789e+00 -1.757504495119067e+00 3.47218e-11 3.26650e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.630884313468656e+00 1.630884313462107e+00 6.54943e-12 9.94538e-10 2 -4.069394474492885e+00 -4.069394474542575e+00 4.96900e-11 3.12065e-10 3 9.109892651052852e-01 9.109892651125904e-01 7.30516e-12 3.56643e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.798269046795126e+00 -1.798269046738669e+00 5.64571e-11 1.14391e-10 2 1.830522639444253e+00 1.830522639447898e+00 3.64531e-12 3.85917e-10 3 -2.417893975050455e-01 -2.417893975118835e-01 6.83800e-12 9.71453e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -7.969171358398297e-01 -7.969171356696522e-01 1.70178e-10 6.26228e-10 2 -1.023517767453772e+00 -1.023517767403656e+00 5.01161e-11 3.56823e-10 3 1.041818126336574e+00 1.041818126255030e+00 8.15437e-11 4.04669e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -5.432309513831687e-02 -5.432309513249030e-02 5.82657e-12 1.60806e-10 2 1.894996040643909e+00 1.894996040623007e+00 2.09026e-11 5.26355e-11 3 2.219010980400860e+00 2.219010980372019e+00 2.88414e-11 2.06306e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.018731775006826e+00 1.018731775015210e+00 8.38352e-12 5.52063e-10 2 -7.786940531236635e-01 -7.786940532084877e-01 8.48243e-11 1.16919e-08 * 3 4.087359478475066e-01 4.087359478959591e-01 4.84525e-11 1.00714e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.420363952905588e+00 1.420363952937683e+00 3.20950e-11 3.07280e-10 2 7.423473200223678e-01 7.423473200285247e-01 6.15685e-12 4.18215e-09 * 3 1.014729324436139e+00 1.014729324436313e+00 1.74083e-13 1.03158e-08 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 17, direction = 3: |F_model - F_numer| error = ----------------------- = 1.19947e-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 = H | a0 = 3.3242931365966797 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 5.668038460179944e-02 5.668038461625055e-02 1.44511e-11 1.84526e-11 2 1.288759310545160e-01 1.288759310587663e-01 4.25029e-12 1.90357e-11 3 6.681425701164188e-02 6.681425701279876e-02 1.15688e-12 6.00227e-12 ----------------------------------------------------------------------------------------------------- 2 H 1 1.284769945696134e-01 1.284769945658837e-01 3.72974e-12 1.51367e-11 2 -1.631773788170496e-01 -1.631773788148915e-01 2.15805e-12 4.85934e-10 * 3 1.212961452129483e-01 1.212961452102054e-01 2.74283e-12 4.17733e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 1.803156471099575e-01 1.803156470948287e-01 1.51288e-11 2.99737e-11 2 1.030044428142685e-01 1.030044428146875e-01 4.18943e-13 6.70618e-11 3 1.983723071574058e-01 1.983723071641776e-01 6.77181e-12 2.08785e-11 ----------------------------------------------------------------------------------------------------- 4 H 1 1.056085053328020e-01 1.056085053318556e-01 9.46423e-13 2.37058e-11 2 3.667411453231739e-02 3.667411453792391e-02 5.60652e-12 3.29098e-11 3 -2.350642283052721e-01 -2.350642283065441e-01 1.27201e-12 8.60876e-10 * ----------------------------------------------------------------------------------------------------- 5 H 1 -5.541794618278837e-02 -5.541794618681840e-02 4.03003e-12 3.47958e-11 2 1.765315951163618e-01 1.765315951167877e-01 4.25965e-13 5.38131e-12 3 1.578922679220174e-01 1.578922679252174e-01 3.20000e-12 1.32987e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 -1.024349025412342e-01 -1.024349025411018e-01 1.32463e-13 1.51848e-11 2 7.503085839021731e-02 7.503085839612966e-02 5.91235e-12 5.27670e-11 3 8.570495238111872e-02 8.570495237278855e-02 8.33017e-12 2.24015e-11 ----------------------------------------------------------------------------------------------------- 7 H 1 -5.076954073592557e-02 -5.076954073379671e-02 2.12886e-12 2.00954e-11 2 9.375475803887470e-02 9.375475803627857e-02 2.59613e-12 2.72538e-11 3 6.653415611296620e-02 6.653415611286033e-02 1.05874e-13 7.82079e-12 ----------------------------------------------------------------------------------------------------- 8 H 1 -1.279861938172481e-01 -1.279861938132409e-01 4.00716e-12 4.38068e-10 * 2 -1.703739012478085e-01 -1.703739012427926e-01 5.01590e-12 4.85551e-10 * 3 -2.137102368019169e-01 -2.137102368056485e-01 3.73163e-12 4.59509e-11 ----------------------------------------------------------------------------------------------------- 9 H 1 1.181286638057244e-01 1.181286638037069e-01 2.01754e-12 1.61918e-11 2 1.467526751841384e-02 1.467526751714344e-02 1.27040e-12 2.39734e-11 3 3.587828208984147e-01 3.587828209001736e-01 1.75887e-12 1.05111e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 1.985396737754960e-01 1.985396737766630e-01 1.16693e-12 2.50733e-11 2 -4.357744793919049e-01 -4.357744793904415e-01 1.46338e-12 4.98564e-10 * 3 2.547186227079762e-01 2.547186227161862e-01 8.20999e-12 9.27836e-12 ----------------------------------------------------------------------------------------------------- 11 H 1 -3.244524114764204e-01 -3.244524114859786e-01 9.55819e-12 1.05140e-09 * 2 4.578996081273353e-01 4.578996081294678e-01 2.13257e-12 3.36367e-11 3 -2.965261233132430e-01 -2.965261233163755e-01 3.13244e-12 2.71289e-11 ----------------------------------------------------------------------------------------------------- 12 H 1 2.123238403351218e-01 2.123238403193340e-01 1.57878e-11 5.21023e-11 2 -3.822622249294751e-01 -3.822622249386870e-01 9.21185e-12 2.89620e-11 3 -1.601524551436303e-01 -1.601524551478506e-01 4.22029e-12 6.78646e-12 ----------------------------------------------------------------------------------------------------- 13 H 1 -2.346465435286226e-01 -2.346465435273350e-01 1.28758e-12 2.88060e-11 2 1.719376122790734e-01 1.719376122836820e-01 4.60859e-12 4.79193e-11 3 5.654950581888500e-02 5.654950582334044e-02 4.45544e-12 2.55548e-11 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.900337429446439e-02 -1.900337429322311e-02 1.24128e-12 1.54554e-10 * 2 -1.334431681759931e-01 -1.334431681802338e-01 4.24072e-12 1.20394e-10 3 2.065426938146734e-01 2.065426938129197e-01 1.75371e-12 6.72531e-11 ----------------------------------------------------------------------------------------------------- 15 H 1 -1.585942143759427e-01 -1.585942143716661e-01 4.27661e-12 1.95293e-11 2 2.153238162248672e-01 2.153238162240268e-01 8.40439e-13 2.15132e-11 3 -2.468582421060503e-01 -2.468582421066603e-01 6.09929e-13 5.43448e-11 ----------------------------------------------------------------------------------------------------- 16 H 1 2.112181613233554e-01 2.112181613261429e-01 2.78749e-12 4.79596e-11 2 -7.536769001052228e-02 -7.536769001517937e-02 4.65709e-12 3.11152e-11 3 5.254499175931143e-02 5.254499175683615e-02 2.47528e-12 3.07379e-11 ----------------------------------------------------------------------------------------------------- 17 H 1 1.119273363470153e-01 1.119273363450283e-01 1.98697e-12 3.08871e-11 2 9.245806735720166e-02 9.245806735841994e-02 1.21828e-12 4.71727e-11 3 -3.674865500728494e-02 -3.674865500409336e-02 3.19159e-12 1.28739e-11 ----------------------------------------------------------------------------------------------------- 18 H 1 2.278575659630872e-01 2.278575659665623e-01 3.47508e-12 5.61352e-11 2 -5.534036964797577e-02 -5.534036965651072e-02 8.53495e-12 2.67776e-11 3 4.372092487922560e-02 4.372092487740240e-02 1.82321e-12 2.84208e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 1.487146431378186e-01 1.487146431298706e-01 7.94798e-12 1.70984e-11 2 8.110138806290559e-02 8.110138806145022e-02 1.45538e-12 4.37785e-12 3 -2.636295061899780e-01 -2.636295061843797e-01 5.59836e-12 8.13949e-12 ----------------------------------------------------------------------------------------------------- 20 H 1 2.822426844914762e-01 2.822426844902874e-01 1.18877e-12 1.67217e-11 2 2.878375736503457e-01 2.878375736446856e-01 5.66014e-12 2.92901e-11 3 -1.231383227908884e-01 -1.231383227933788e-01 2.49033e-12 1.90363e-11 ----------------------------------------------------------------------------------------------------- 21 H 1 -3.563537369338519e-01 -3.563537369413438e-01 7.49184e-12 4.44512e-11 2 9.061497311719424e-02 9.061497313432954e-02 1.71353e-11 1.52969e-10 * 3 -8.866628542640925e-02 -8.866628542425317e-02 2.15608e-12 2.38928e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 -2.043548996074937e-01 -2.043548996087027e-01 1.20901e-12 6.28577e-10 * 2 -2.230064174512702e-01 -2.230064174625379e-01 1.12677e-11 6.44373e-11 3 8.525458259230109e-02 8.525458258854079e-02 3.76030e-12 1.25821e-11 ----------------------------------------------------------------------------------------------------- 23 H 1 -2.499324303765585e-02 -2.499324303622089e-02 1.43496e-12 3.22310e-12 2 1.083858573475719e-01 1.083858573476513e-01 7.93116e-14 2.47587e-11 3 -6.559557411126123e-02 -6.559557411128329e-02 2.20657e-14 1.34242e-10 * ----------------------------------------------------------------------------------------------------- 24 H 1 2.274165586406714e-01 2.274165586503776e-01 9.70618e-12 2.06545e-11 2 3.156114414733994e-01 3.156114414766623e-01 3.26289e-12 5.41472e-12 3 -1.741369386321411e-01 -1.741369386255498e-01 6.59131e-12 1.90932e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 7.775921113933419e-02 7.775921113329055e-02 6.04364e-12 7.36534e-12 2 6.448879047374943e-02 6.448879046797695e-02 5.77248e-12 4.12460e-11 3 2.891410164020963e-01 2.891410164115019e-01 9.40553e-12 1.99545e-11 ----------------------------------------------------------------------------------------------------- 26 H 1 9.730641807897866e-02 9.730641807723518e-02 1.74348e-12 3.04842e-11 2 -8.067805633056035e-02 -8.067805633219764e-02 1.63729e-12 1.57566e-11 3 5.329641945446623e-02 5.329641945240070e-02 2.06554e-12 6.82071e-10 * ----------------------------------------------------------------------------------------------------- 27 H 1 -3.690533572384423e-01 -3.690533572368237e-01 1.61859e-12 2.00182e-11 2 -1.306098923803018e-01 -1.306098923951019e-01 1.48001e-11 3.55640e-11 3 -1.125976135900560e-01 -1.125976135951514e-01 5.09542e-12 4.67087e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 1.014582987949463e-01 1.014582987984495e-01 3.50317e-12 3.53873e-11 2 -2.197220861108162e-01 -2.197220861138977e-01 3.08156e-12 3.64469e-11 3 -1.433956471626632e-01 -1.433956471728090e-01 1.01459e-11 1.06928e-10 ----------------------------------------------------------------------------------------------------- 29 H 1 -1.613138959957187e-01 -1.613138959963933e-01 6.74572e-13 3.38416e-11 2 -3.036772983492850e-01 -3.036772983497811e-01 4.96159e-13 4.67889e-11 3 2.498628503059592e-01 2.498628503098910e-01 3.93180e-12 2.83102e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 -1.818774203329841e-01 -1.818774203336139e-01 6.29802e-13 4.16993e-11 2 -7.324297301293713e-02 -7.324297301051365e-02 2.42348e-12 4.12006e-10 * 3 1.536661888217071e-01 1.536661888207468e-01 9.60287e-13 3.61429e-11 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.990117476763455e-01 -1.990117476775945e-01 1.24897e-12 1.68347e-11 2 1.297714523412746e-02 1.297714523086918e-02 3.25829e-12 1.27658e-11 3 -1.724580386012515e-01 -1.724580386004596e-01 7.91894e-13 3.22048e-13 ----------------------------------------------------------------------------------------------------- 32 H 1 8.428884032794053e-02 8.428884033130658e-02 3.36606e-12 2.42033e-11 2 -8.050730495684102e-02 -8.050730495679445e-02 4.65739e-14 1.89930e-11 3 -1.680168360710682e-01 -1.680168360713024e-01 2.34146e-13 2.86252e-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 = 1, direction = 1: |F_model - F_numer| error = ----------------------- = 2.54958e-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 = Fe H | a0 = 3.2849172904227997 | (Configuration in file "config-FeH.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 7.101174623840512e-01 7.101174624027718e-01 1.87207e-11 1.19874e-09 2 5.580435602022102e-01 5.580435602020073e-01 2.02949e-13 2.09549e-10 3 2.427523834852236e+00 2.427523834854406e+00 2.17026e-12 8.18345e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 8.579972695256057e-01 8.579972695076524e-01 1.79533e-11 1.40838e-09 2 -3.319393154433306e+00 -3.319393154460493e+00 2.71863e-11 9.33155e-09 * 3 8.189948068816920e-01 8.189948068831785e-01 1.48648e-12 3.72750e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -5.001519583144362e-01 -5.001519583203756e-01 5.93947e-12 2.56231e-10 2 1.019231719612112e+00 1.019231719633002e+00 2.08893e-11 1.61049e-09 * 3 -2.386201689037007e+00 -2.386201688973396e+00 6.36113e-11 3.87890e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 4.155716923482898e-01 4.155716923411703e-01 7.11953e-12 3.15507e-11 2 6.425885912881530e-01 6.425885912425406e-01 4.56124e-11 1.61024e-10 3 -1.577293736703846e+00 -1.577293736699156e+00 4.69025e-12 9.62572e-11 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -6.953980126554483e-02 -6.953980126946666e-02 3.92182e-12 2.33400e-10 2 2.548689705536151e+00 2.548689705523396e+00 1.27556e-11 8.48313e-11 3 7.695008408361256e-01 7.695008408184164e-01 1.77092e-11 1.69563e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -1.823830827813463e+00 -1.823830827813497e+00 3.37508e-14 1.19043e-09 2 7.740909027678107e-02 7.740909027623542e-02 5.45647e-13 9.84357e-11 3 1.957985191914859e+00 1.957985191880315e+00 3.45439e-11 2.35863e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 -7.412404738750725e-01 -7.412404738883187e-01 1.32462e-11 8.92791e-10 2 7.149796304325049e-01 7.149796304316535e-01 8.51430e-13 3.60509e-11 3 8.679961681718953e-01 8.679961681676541e-01 4.24116e-12 1.64859e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 9.785872423029354e-01 9.785872423194182e-01 1.64828e-11 9.15614e-11 2 9.602977636960872e-01 9.602977636634390e-01 3.26482e-11 1.45751e-09 * 3 -4.545768012051679e-01 -4.545768011913585e-01 1.38095e-11 7.63631e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 9.169669925328755e-01 9.169669925340191e-01 1.14364e-12 2.38183e-10 2 -1.156436218508518e+00 -1.156436218507556e+00 9.61897e-13 1.40510e-11 3 2.067459426837114e+00 2.067459426797028e+00 4.00857e-11 8.12359e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 4.712847876680186e-01 4.712847876682606e-01 2.41973e-13 1.04259e-11 2 -5.928799382592272e-01 -5.928799382637573e-01 4.53004e-12 6.25976e-10 3 1.490547186765431e+00 1.490547186760229e+00 5.20251e-12 7.77677e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -9.643516436521663e-01 -9.643516436472465e-01 4.91984e-12 2.50817e-10 2 2.164031877977695e+00 2.164031877969816e+00 7.87947e-12 8.23031e-11 3 -6.471072171000676e+00 -6.471072170930935e+00 6.97415e-11 4.22045e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 1.075050124322467e+00 1.075050124337872e+00 1.54050e-11 4.07693e-10 2 -2.059453164217934e+00 -2.059453164225040e+00 7.10632e-12 1.91314e-10 3 1.877597677497850e+00 1.877597677473011e+00 2.48386e-11 2.38719e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 6.179467009346385e-01 6.179467009300667e-01 4.57190e-12 3.00413e-10 2 7.915333656311220e-02 7.915333657882749e-02 1.57153e-11 8.88980e-11 3 1.122922992465480e+00 1.122922992457149e+00 8.33134e-12 1.62179e-10 ----------------------------------------------------------------------------------------------------- 14 H 1 -2.960314511565239e-01 -2.960314511496696e-01 6.85429e-12 6.30080e-11 2 -3.987991680289444e-01 -3.987991680266733e-01 2.27107e-12 5.32090e-11 3 8.559957396128867e-01 8.559957396080198e-01 4.86688e-12 5.03950e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -2.634534353787514e+00 -2.634534353791396e+00 3.88223e-12 1.04664e-09 2 3.314899181384159e+00 3.314899181392121e+00 7.96208e-12 2.00644e-11 3 -1.231538878445471e+00 -1.231538878424542e+00 2.09293e-11 1.50386e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 7.285112863236125e-01 7.285112863546347e-01 3.10222e-11 3.52773e-11 2 -1.834510617102765e+00 -1.834510617071256e+00 3.15086e-11 1.73113e-10 3 1.018383406544910e-01 1.018383406273839e-01 2.71071e-11 1.98786e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 1.313467316664040e-01 1.313467317026541e-01 3.62500e-11 9.87927e-11 2 5.389877093379492e-01 5.389877093189870e-01 1.89622e-11 1.63348e-10 3 1.131013216480754e+00 1.131013216499295e+00 1.85416e-11 1.97630e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 1.225346179286471e-01 1.225346178922049e-01 3.64422e-11 6.89865e-10 2 1.040594228454384e+00 1.040594228456629e+00 2.24465e-12 1.45985e-10 3 1.732572550782556e+00 1.732572550891078e+00 1.08522e-10 2.66792e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 1.267677652928380e+00 1.267677652964766e+00 3.63862e-11 4.71009e-10 2 1.050546420664132e+00 1.050546420698596e+00 3.44635e-11 1.24875e-10 3 -6.621207934608672e-01 -6.621207934696816e-01 8.81439e-12 5.03424e-11 ----------------------------------------------------------------------------------------------------- 20 H 1 2.654089632953468e-01 2.654089632942641e-01 1.08275e-12 1.03968e-11 2 1.699909179452206e-01 1.699909179451165e-01 1.04111e-13 3.25845e-10 3 -1.375365219934347e+00 -1.375365219974325e+00 3.99780e-11 5.25901e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.192335204917093e+00 -1.192335204844382e+00 7.27109e-11 5.48547e-10 2 -4.915294925455493e-01 -4.915294924991020e-01 4.64473e-11 5.39791e-10 3 -1.426943652370219e+00 -1.426943652290236e+00 7.99829e-11 2.37989e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.520195139345887e+00 1.520195139331002e+00 1.48848e-11 1.50873e-11 2 -3.370716380889851e+00 -3.370716380897587e+00 7.73559e-12 2.24051e-10 3 2.404161653545831e+00 2.404161653550529e+00 4.69758e-12 1.43219e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -9.850102380680367e-02 -9.850102379380964e-02 1.29940e-11 2.97030e-11 2 4.846863050129494e-01 4.846863050097360e-01 3.21337e-12 1.29066e-09 3 1.832053479478934e-01 1.832053480033309e-01 5.54375e-11 1.29407e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 9.216228073097056e-01 9.216228073088152e-01 8.90399e-13 3.07076e-10 2 -1.648388068708208e+00 -1.648388068674570e+00 3.36384e-11 2.37849e-10 3 -1.005313767748703e+00 -1.005313767744531e+00 4.17177e-12 1.56871e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -2.682197045124914e+00 -2.682197045133433e+00 8.51941e-12 4.20417e-10 2 7.897335761833520e-02 7.897335763252021e-02 1.41850e-11 2.17352e-10 3 3.290635134477443e+00 3.290635134554088e+00 7.66449e-11 4.34416e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 2.593794912660968e+00 2.593794912667780e+00 6.81188e-12 3.11744e-10 2 -1.119039149257345e+00 -1.119039149228623e+00 2.87221e-11 7.04200e-10 3 1.468973034549896e+00 1.468973034540517e+00 9.37939e-12 3.15623e-11 ----------------------------------------------------------------------------------------------------- 27 H 1 -1.382433521363294e+00 -1.382433521319134e+00 4.41602e-11 7.43392e-11 2 5.250961513174258e-01 5.250961513398121e-01 2.23863e-11 1.26958e-10 3 -1.863883919837295e+00 -1.863883919802202e+00 3.50933e-11 3.63302e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 7.420706635581253e-02 7.420706636142484e-02 5.61230e-12 1.32972e-10 2 -9.944246635019214e-01 -9.944246634959059e-01 6.01552e-12 1.74856e-10 3 -2.325620843451365e+00 -2.325620843449141e+00 2.22355e-12 5.95373e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 -1.097630904758077e-01 -1.097630904784943e-01 2.68663e-12 1.77445e-10 2 2.624886164649570e+00 2.624886164647517e+00 2.05391e-12 6.85268e-09 * 3 -4.873808622612166e-01 -4.873808622321396e-01 2.90770e-11 6.98773e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 -9.707706374081920e-01 -9.707706374310442e-01 2.28522e-11 1.15544e-10 2 3.817955077893383e-02 3.817955078726025e-02 8.32642e-12 7.00727e-11 3 -4.405030247494238e-01 -4.405030247453011e-01 4.12276e-12 1.34597e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.095785192482943e+00 -1.095785192477635e+00 5.30731e-12 6.93181e-10 2 -5.586651144231449e-01 -5.586651144236230e-01 4.78062e-13 4.07588e-11 3 -3.994381703622950e-01 -3.994381703713503e-01 9.05526e-12 1.63468e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 8.926447756101232e-01 8.926447756161354e-01 6.01219e-12 1.07541e-10 2 -1.087030132871150e+00 -1.087030132885637e+00 1.44869e-11 8.94756e-10 3 -2.461669613706531e+00 -2.461669613708767e+00 2.23555e-12 6.11269e-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 = 23, direction = 3: |F_model - F_numer| error = ----------------------- = 3.02598e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.19947e-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 1.19947e-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.