!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MorseEIP_GuthikondaElliott_2011_AuCd__MO_703849496106_001 Supported species : Au Cd 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 = Au | a0 = 4.08271217346 | (Configuration in file "config-Au.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 -1.185767902059396e+00 -1.185767902055379e+00 4.01723e-12 1.88052e-11 2 -1.350089743092685e+00 -1.350089743095889e+00 3.20388e-12 1.20430e-11 3 -1.929897340879976e+00 -1.929897340879536e+00 4.39426e-13 5.75384e-12 ----------------------------------------------------------------------------------------------------- 2 Au 1 -1.396468012054514e-01 -1.396468012142005e-01 8.74911e-12 1.02812e-11 2 3.255265844450472e+00 3.255265844449846e+00 6.26166e-13 2.59881e-12 3 -1.915356073496314e+00 -1.915356073495654e+00 6.59917e-13 2.71103e-11 ----------------------------------------------------------------------------------------------------- 3 Au 1 1.105766017206052e+00 1.105766017204732e+00 1.32006e-12 4.74865e-12 2 -1.145746362689402e+00 -1.145746362689001e+00 4.01235e-13 6.84341e-12 3 3.580252702604678e+00 3.580252702605018e+00 3.40616e-13 3.00209e-11 ----------------------------------------------------------------------------------------------------- 4 Au 1 -1.071575057611779e+00 -1.071575057610985e+00 7.93365e-13 1.14913e-11 2 6.396258718990518e-01 6.396258718989153e-01 1.36557e-13 2.12519e-12 3 1.063080435950753e+00 1.063080435952993e+00 2.24021e-12 6.29208e-12 ----------------------------------------------------------------------------------------------------- 5 Au 1 3.974198089578626e+00 3.974198089578604e+00 2.13163e-14 8.75033e-12 2 -1.882912101288108e+00 -1.882912101287480e+00 6.27498e-13 1.49831e-11 3 -1.512563224381559e+00 -1.512563224386465e+00 4.90541e-12 9.25549e-12 ----------------------------------------------------------------------------------------------------- 6 Au 1 -7.229820287904665e-01 -7.229820287880211e-01 2.44538e-12 7.25087e-12 2 1.240459355172760e+00 1.240459355166930e+00 5.83000e-12 1.46303e-11 3 -5.987392033289198e-01 -5.987392033292845e-01 3.64708e-13 2.47504e-11 ----------------------------------------------------------------------------------------------------- 7 Au 1 3.939606940321072e-01 3.939606940296894e-01 2.41779e-12 9.27769e-12 2 -5.111458937136897e+00 -5.111458937135284e+00 1.61293e-12 6.21192e-12 3 -4.577961047869112e+00 -4.577961047867176e+00 1.93623e-12 1.18687e-11 ----------------------------------------------------------------------------------------------------- 8 Au 1 -1.320457105664575e+00 -1.320457105670043e+00 5.46807e-12 5.85465e-12 2 -6.255829013049867e+00 -6.255829013048054e+00 1.81277e-12 7.56817e-12 3 -5.145148533520450e+00 -5.145148533514678e+00 5.77138e-12 1.17861e-11 ----------------------------------------------------------------------------------------------------- 9 Au 1 -1.137343488065644e+00 -1.137343488066514e+00 8.69971e-13 6.24767e-12 2 -6.671490946235515e-01 -6.671490946228738e-01 6.77791e-13 1.77107e-11 3 -2.313960054936629e+00 -2.313960054941274e+00 4.64428e-12 1.02256e-11 ----------------------------------------------------------------------------------------------------- 10 Au 1 -2.526476324302415e+00 -2.526476324304508e+00 2.09344e-12 4.40981e-12 2 1.803464035779306e+00 1.803464035783889e+00 4.58300e-12 3.84914e-12 3 -2.453262364520767e+00 -2.453262364522859e+00 2.09166e-12 7.78178e-12 ----------------------------------------------------------------------------------------------------- 11 Au 1 -9.783471872578615e-01 -9.783471872572660e-01 5.95524e-13 1.22853e-11 2 5.740825260077412e-01 5.740825260092484e-01 1.50713e-12 3.21265e-12 3 1.678118267305976e+00 1.678118267305909e+00 6.77236e-14 1.57385e-11 ----------------------------------------------------------------------------------------------------- 12 Au 1 5.502838485031318e-01 5.502838485000889e-01 3.04290e-12 1.62224e-11 2 1.211597479718713e+00 1.211597479718911e+00 1.97620e-13 2.14451e-12 3 7.328984322965147e-01 7.328984322990937e-01 2.57894e-12 1.48338e-11 ----------------------------------------------------------------------------------------------------- 13 Au 1 -5.619029553788868e-01 -5.619029553766409e-01 2.24587e-12 4.55092e-12 2 -3.452378513285717e+00 -3.452378513283984e+00 1.73328e-12 3.37774e-12 3 -4.135545824138565e+00 -4.135545824135724e+00 2.84128e-12 1.90452e-11 ----------------------------------------------------------------------------------------------------- 14 Au 1 6.472957131879251e-01 6.472957131875671e-01 3.58047e-13 2.94826e-10 * 2 7.672263153577157e-01 7.672263153566966e-01 1.01907e-12 2.00546e-09 * 3 -2.753660193792765e-01 -2.753660193743238e-01 4.95265e-12 2.44216e-12 ----------------------------------------------------------------------------------------------------- 15 Au 1 4.683517958210054e+00 4.683517958210299e+00 2.45137e-13 1.62057e-11 2 4.760676111402229e-01 4.760676111460684e-01 5.84555e-12 2.14228e-11 3 7.852902805945741e-01 7.852902805901441e-01 4.43001e-12 5.45652e-12 ----------------------------------------------------------------------------------------------------- 16 Au 1 2.507843739831094e+00 2.507843739833639e+00 2.54463e-12 8.06422e-12 2 2.707465875294290e+00 2.707465875294728e+00 4.38316e-13 9.52105e-11 * 3 3.564564676693675e+00 3.564564676692320e+00 1.35447e-12 2.99223e-11 ----------------------------------------------------------------------------------------------------- 17 Au 1 -2.430604915149451e+00 -2.430604915149927e+00 4.76508e-13 4.25309e-11 2 -1.343982355534341e+00 -1.343982355533026e+00 1.31473e-12 2.13198e-10 * 3 6.565245135695499e-02 6.565245136132553e-02 4.37053e-12 1.77138e-11 ----------------------------------------------------------------------------------------------------- 18 Au 1 -1.915477692039151e-01 -1.915477692096841e-01 5.76902e-12 7.88494e-12 2 3.365580984471285e+00 3.365580984467855e+00 3.42970e-12 1.90465e-11 3 -2.675411095690530e+00 -2.675411095689109e+00 1.42109e-12 1.62301e-11 ----------------------------------------------------------------------------------------------------- 19 Au 1 6.547669606234167e-01 6.547669606236040e-01 1.87295e-13 1.79345e-12 2 -2.646609811018303e+00 -2.646609811020987e+00 2.68408e-12 7.40474e-12 3 1.713829205252403e+00 1.713829205251865e+00 5.38458e-13 2.36277e-10 * ----------------------------------------------------------------------------------------------------- 20 Au 1 -3.799720279363764e-01 -3.799720279354357e-01 9.40747e-13 1.53071e-11 2 1.742142324700885e+00 1.742142324699173e+00 1.71174e-12 2.59719e-11 3 4.182706066800018e-01 4.182706066797731e-01 2.28761e-13 1.14251e-09 * ----------------------------------------------------------------------------------------------------- 21 Au 1 -3.461309195576165e+00 -3.461309195575617e+00 5.48450e-13 9.07052e-12 2 -2.583516608097404e+00 -2.583516608095652e+00 1.75193e-12 2.53282e-11 3 -3.699278636195611e-01 -3.699278636154603e-01 4.10078e-12 8.60217e-12 ----------------------------------------------------------------------------------------------------- 22 Au 1 2.579162438920177e+00 2.579162438918728e+00 1.44906e-12 1.14424e-11 2 6.141382773378081e+00 6.141382773379005e+00 9.24594e-13 2.35332e-11 3 4.214382861218263e+00 4.214382861218433e+00 1.70530e-13 1.88294e-12 ----------------------------------------------------------------------------------------------------- 23 Au 1 1.121554359961582e+00 1.121554359960187e+00 1.39533e-12 1.60396e-11 2 -5.321487803092422e-01 -5.321487803099032e-01 6.61027e-13 1.33792e-11 3 1.933361517675012e+00 1.933361517676760e+00 1.74860e-12 4.78884e-12 ----------------------------------------------------------------------------------------------------- 24 Au 1 9.146203431437381e-01 9.146203431446510e-01 9.12936e-13 2.96430e-10 * 2 2.356022169595181e+00 2.356022169596735e+00 1.55342e-12 2.70681e-11 3 1.406206975665904e+00 1.406206975667392e+00 1.48748e-12 1.02638e-11 ----------------------------------------------------------------------------------------------------- 25 Au 1 -1.257349645938554e+00 -1.257349645937937e+00 6.17506e-13 2.15135e-11 2 -2.122390339694252e-02 -2.122390339680820e-02 1.34316e-13 2.23730e-11 3 2.721099109170070e+00 2.721099109168994e+00 1.07558e-12 7.38520e-12 ----------------------------------------------------------------------------------------------------- 26 Au 1 1.510550122250716e+00 1.510550122249928e+00 7.88702e-13 2.74201e-11 2 2.269891622062837e+00 2.269891622062252e+00 5.84865e-13 7.55573e-12 3 -6.079070389333609e+00 -6.079070389341387e+00 7.77867e-12 8.07177e-12 ----------------------------------------------------------------------------------------------------- 27 Au 1 1.038095051199091e+01 1.038095051199228e+01 1.36779e-12 4.40181e-12 2 -1.887265555736232e+01 -1.887265555736291e+01 5.89750e-13 2.97398e-11 3 3.793722174842924e+00 3.793722174837778e+00 5.14566e-12 6.06750e-11 ----------------------------------------------------------------------------------------------------- 28 Au 1 -1.585243328880101e+01 -1.585243328880510e+01 4.09806e-12 4.53415e-11 2 1.299617224108751e+01 1.299617224108643e+01 1.08002e-12 2.50733e-11 3 3.733676172387870e-01 3.733676172387103e-01 7.67164e-14 1.03482e-09 * ----------------------------------------------------------------------------------------------------- 29 Au 1 -2.377392553430098e+00 -2.377392553425599e+00 4.49907e-12 1.27058e-11 2 2.992172484513156e+00 2.992172484511855e+00 1.30074e-12 2.10285e-11 3 4.520877889754299e+00 4.520877889754876e+00 5.77316e-13 1.91163e-11 ----------------------------------------------------------------------------------------------------- 30 Au 1 4.715906565710315e-02 4.715906565525578e-02 1.84737e-12 8.68405e-12 2 2.438615334925454e+00 2.438615334932586e+00 7.13163e-12 8.40039e-12 3 -2.829837417735733e+00 -2.829837417739871e+00 4.13847e-12 3.20410e-11 ----------------------------------------------------------------------------------------------------- 31 Au 1 2.248250994978457e+00 2.248250994979911e+00 1.45395e-12 2.76259e-11 2 -4.428535219834532e+00 -4.428535219828916e+00 5.61595e-12 4.49933e-11 3 3.039165765075597e+00 3.039165765073860e+00 1.73728e-12 2.45750e-11 ----------------------------------------------------------------------------------------------------- 32 Au 1 2.275227388296945e+00 2.275227388305362e+00 8.41638e-12 2.84359e-11 2 3.317001151164662e+00 3.317001151164957e+00 2.94875e-13 1.30780e-11 3 1.207905483454611e+00 1.207905483455999e+00 1.38822e-12 1.63281e-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 dicontinuities. Maximum error obtained for particle = 17, direction = 3: |F_model - F_numer| error = --------------------------------- = 6.65707e-11 max{(|F_model|+|F_numer|)/2, 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 = Cd | a0 = 4.21509552002 | (Configuration in file "config-Cd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 1.467362863770594e-01 1.467362863763843e-01 6.75099e-13 5.17622e-12 2 1.957938234693382e-01 1.957938234693297e-01 8.46545e-15 2.40580e-12 3 2.686316036096904e-01 2.686316036104391e-01 7.48734e-13 1.79179e-12 ----------------------------------------------------------------------------------------------------- 2 Cd 1 1.545106146209756e-01 1.545106146205149e-01 4.60770e-13 4.70568e-13 2 2.408711151148519e-02 2.408711151168132e-02 1.96128e-13 4.58602e-12 3 2.081836008319311e-01 2.081836008322459e-01 3.14776e-13 2.08339e-12 ----------------------------------------------------------------------------------------------------- 3 Cd 1 1.455606817831064e+00 1.455606817829697e+00 1.36713e-12 1.47060e-12 2 -6.605600938700426e-01 -6.605600938688886e-01 1.15397e-12 2.35501e-12 3 -1.489372200742109e+00 -1.489372200740543e+00 1.56652e-12 7.04903e-12 ----------------------------------------------------------------------------------------------------- 4 Cd 1 -1.052320287306056e+00 -1.052320287306115e+00 5.97300e-14 1.78102e-12 2 -2.732263530423428e-01 -2.732263530422342e-01 1.08580e-13 2.49895e-12 3 -3.061023884950652e+00 -3.061023884951741e+00 1.08891e-12 1.82387e-12 ----------------------------------------------------------------------------------------------------- 5 Cd 1 -1.488413450599390e+00 -1.488413450599302e+00 8.77076e-14 2.87215e-12 2 -2.881328591374263e-01 -2.881328591374962e-01 6.99441e-14 3.67328e-12 3 -9.005087515692567e-01 -9.005087515690977e-01 1.58984e-13 5.94524e-13 ----------------------------------------------------------------------------------------------------- 6 Cd 1 5.191578704224417e-01 5.191578704205524e-01 1.88927e-12 1.98963e-12 2 -1.344900974839147e+00 -1.344900974838595e+00 5.51559e-13 1.58762e-13 3 -2.212430867747632e+00 -2.212430867746653e+00 9.78773e-13 4.48841e-12 ----------------------------------------------------------------------------------------------------- 7 Cd 1 1.424288031307164e+00 1.424288031307905e+00 7.40297e-13 1.92086e-11 * 2 -4.514921557666087e-01 -4.514921557654222e-01 1.18650e-12 4.26509e-12 3 1.728221928583234e+00 1.728221928583949e+00 7.15206e-13 6.83587e-12 ----------------------------------------------------------------------------------------------------- 8 Cd 1 -4.303759490876073e-01 -4.303759490874297e-01 1.77636e-13 6.51507e-12 2 -2.528948192746202e-01 -2.528948192749408e-01 3.20632e-13 9.31422e-13 3 -9.024366690553933e-01 -9.024366690554075e-01 1.42109e-14 2.99094e-12 ----------------------------------------------------------------------------------------------------- 9 Cd 1 -1.505707761282087e+00 -1.505707761282003e+00 8.37108e-14 2.58304e-12 2 -5.302173895288549e-01 -5.302173895289136e-01 5.87308e-14 1.71008e-12 3 -9.126138344391030e-01 -9.126138344390357e-01 6.73905e-14 5.21450e-12 ----------------------------------------------------------------------------------------------------- 10 Cd 1 5.986801111139707e-01 5.986801111132241e-01 7.46625e-13 7.65610e-13 2 9.595035288102071e-01 9.595035288102991e-01 9.20375e-14 3.79496e-12 3 -4.779712341748472e-01 -4.779712341738585e-01 9.88709e-13 1.99618e-13 ----------------------------------------------------------------------------------------------------- 11 Cd 1 1.646421223793833e+00 1.646421223793117e+00 7.15650e-13 4.30989e-13 2 -6.022500272186587e-01 -6.022500272187997e-01 1.40998e-13 3.41027e-12 3 1.421076956150030e+00 1.421076956150275e+00 2.44471e-13 2.86948e-12 ----------------------------------------------------------------------------------------------------- 12 Cd 1 1.917981012189436e-02 1.917981012158766e-02 3.06696e-13 1.84622e-12 2 1.393557764901878e-01 1.393557764898254e-01 3.62377e-13 1.82063e-12 3 -8.786876370747845e-02 -8.786876370644602e-02 1.03244e-12 2.13334e-12 ----------------------------------------------------------------------------------------------------- 13 Cd 1 -1.497921610790446e+00 -1.497921610791589e+00 1.14331e-12 2.37588e-12 2 5.389486178092375e-01 5.389486178094368e-01 1.99285e-13 2.04492e-12 3 -5.043589946762246e-01 -5.043589946765091e-01 2.84550e-13 3.29292e-12 ----------------------------------------------------------------------------------------------------- 14 Cd 1 3.239987817132801e-02 3.239987817159668e-02 2.68674e-13 2.49697e-12 2 -6.617846601196316e-02 -6.617846601179758e-02 1.65576e-13 9.80882e-14 3 4.983679507587473e-02 4.983679507611333e-02 2.38601e-13 1.85744e-12 ----------------------------------------------------------------------------------------------------- 15 Cd 1 6.633985884259206e-01 6.633985884266504e-01 7.29861e-13 6.21059e-12 2 1.609742869516882e+00 1.609742869516657e+00 2.24487e-13 5.51337e-12 3 1.727097679866689e+00 1.727097679865835e+00 8.54206e-13 1.15130e-12 ----------------------------------------------------------------------------------------------------- 16 Cd 1 -1.634116842525151e-01 -1.634116842516352e-01 8.79907e-13 1.65951e-12 2 4.623500703313572e-01 4.623500703312315e-01 1.25622e-13 2.30371e-13 3 -4.615934800349114e-01 -4.615934800354934e-01 5.82090e-13 2.91661e-12 ----------------------------------------------------------------------------------------------------- 17 Cd 1 -2.275903352215291e+00 -2.275903352215466e+00 1.74527e-13 1.52012e-12 2 -2.120337155828551e+00 -2.120337155827990e+00 5.61329e-13 5.29088e-12 3 1.954475042710536e+00 1.954475042710273e+00 2.63123e-13 5.23137e-12 ----------------------------------------------------------------------------------------------------- 18 Cd 1 2.050236670154902e+00 2.050236670154704e+00 1.98064e-13 1.46949e-12 2 1.365779134155467e+00 1.365779134154808e+00 6.59028e-13 1.00961e-11 3 1.003509494778261e+00 1.003509494778780e+00 5.19362e-13 1.69953e-12 ----------------------------------------------------------------------------------------------------- 19 Cd 1 -5.605893215145518e-01 -5.605893215138092e-01 7.42517e-13 1.47637e-12 2 -6.588755989161993e-01 -6.588755989156012e-01 5.98077e-13 6.50036e-13 3 4.412989028134012e-03 4.412989027815820e-03 3.18192e-13 1.68034e-12 ----------------------------------------------------------------------------------------------------- 20 Cd 1 8.834916260697320e-02 8.834916260776851e-02 7.95308e-13 9.03760e-12 2 1.401508348176700e-01 1.401508348190632e-01 1.39311e-12 3.45327e-12 3 -1.461157230851294e-01 -1.461157230855802e-01 4.50834e-13 5.61823e-12 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -1.544322366788196e+00 -1.544322366787798e+00 3.98570e-13 4.80682e-12 2 -1.495969999711274e+00 -1.495969999710466e+00 8.07576e-13 6.52500e-12 3 -2.479261665977382e+00 -2.479261665973689e+00 3.69349e-12 3.77254e-12 ----------------------------------------------------------------------------------------------------- 22 Cd 1 6.332089928513733e-01 6.332089928512565e-01 1.16795e-13 1.31655e-11 2 -1.687586226933424e-01 -1.687586226941307e-01 7.88397e-13 1.22103e-11 3 -4.678110042605033e-01 -4.678110042593152e-01 1.18811e-12 4.23167e-12 ----------------------------------------------------------------------------------------------------- 23 Cd 1 1.520901429485531e+00 1.520901429484762e+00 7.69607e-13 1.30795e-11 2 -1.720005935226307e-01 -1.720005935229540e-01 3.23297e-13 5.32063e-12 3 1.638679895039353e+00 1.638679895040070e+00 7.16760e-13 1.13651e-11 ----------------------------------------------------------------------------------------------------- 24 Cd 1 5.827171873669741e-01 5.827171873667222e-01 2.51910e-13 6.27776e-12 2 1.250549702986014e+00 1.250549702986235e+00 2.20490e-13 3.56914e-12 3 9.740021852885916e-01 9.740021852888078e-01 2.16160e-13 5.09037e-12 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -3.442423514059494e-01 -3.442423514055432e-01 4.06286e-13 3.62282e-12 2 1.537908781334117e+00 1.537908781334804e+00 6.87228e-13 6.11378e-12 3 1.682032902091225e+00 1.682032902092514e+00 1.28986e-12 6.31695e-12 ----------------------------------------------------------------------------------------------------- 26 Cd 1 -1.258292670448665e+00 -1.258292670446693e+00 1.97198e-12 3.00004e-12 2 9.828489489203657e-01 9.828489489203840e-01 1.83187e-14 1.26876e-12 3 -4.121146608894235e-01 -4.121146608887999e-01 6.23557e-13 5.20450e-12 ----------------------------------------------------------------------------------------------------- 27 Cd 1 -8.180494507683131e-01 -8.180494507688382e-01 5.25024e-13 2.41307e-12 2 -6.971863968523023e-02 -6.971863968516559e-02 6.46427e-14 1.54660e-12 3 2.561589913593695e-01 2.561589913586720e-01 6.97498e-13 2.30538e-12 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -3.109437413989835e-03 -3.109437414952568e-03 9.62732e-13 2.73683e-12 2 -6.850504540663578e-02 -6.850504540521164e-02 1.42414e-12 1.17399e-12 3 -5.501306381378573e-02 -5.501306381324141e-02 5.44322e-13 2.91080e-12 ----------------------------------------------------------------------------------------------------- 29 Cd 1 7.821595859834598e-01 7.821595859835013e-01 4.15223e-14 8.38440e-12 2 -7.545859890551417e-01 -7.545859890564018e-01 1.26010e-12 7.98028e-13 3 4.362964222003977e-01 4.362964222013727e-01 9.74942e-13 1.12484e-10 * ----------------------------------------------------------------------------------------------------- 30 Cd 1 4.131167707348084e-02 4.131167707331695e-02 1.63890e-13 2.52988e-12 2 -1.130440006871832e-01 -1.130440006869415e-01 2.41626e-13 1.55928e-12 3 9.416443453353153e-02 9.416443453131464e-02 2.21689e-12 6.99456e-12 ----------------------------------------------------------------------------------------------------- 31 Cd 1 -7.350588136580698e-02 -7.350588136633271e-02 5.25732e-13 8.09897e-12 2 5.707069574094878e-01 5.707069574101070e-01 6.19171e-13 3.35798e-12 3 7.032460777887741e-01 7.032460777892765e-01 5.02376e-13 2.14828e-12 ----------------------------------------------------------------------------------------------------- 32 Cd 1 6.569016375305180e-01 6.569016375296907e-01 8.27338e-13 1.65079e-12 2 3.139226266340368e-01 3.139226266347500e-01 7.13207e-13 4.98546e-12 3 4.204678001882118e-01 4.204678001900370e-01 1.82521e-12 3.81412e-12 ----------------------------------------------------------------------------------------------------- * 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 dicontinuities. Maximum error obtained for particle = 28, direction = 1: |F_model - F_numer| error = --------------------------------- = 3.09616e-10 max{(|F_model|+|F_numer|)/2, 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 = Au Cd | a0 = 4.24759351664 | (Configuration in file "config-AuCd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 -2.831530764085611e-01 -2.831530764069766e-01 1.58451e-12 1.48164e-11 2 -5.863431179561085e-02 -5.863431179696964e-02 1.35879e-12 2.51419e-12 3 -3.068665541070337e-01 -3.068665541055176e-01 1.51618e-12 2.90912e-12 ----------------------------------------------------------------------------------------------------- 2 Cd 1 9.053742958153900e-01 9.053742958153054e-01 8.45990e-14 2.96485e-12 2 -1.715132303540195e+00 -1.715132303540067e+00 1.28120e-13 8.77720e-12 3 -5.443563631033170e-01 -5.443563631012075e-01 2.10953e-12 6.87572e-12 ----------------------------------------------------------------------------------------------------- 3 Au 1 7.483234398713717e-01 7.483234398721510e-01 7.79266e-13 7.32814e-12 2 3.705750022627270e-01 3.705750022629639e-01 2.36866e-13 5.31819e-12 3 5.303419467930734e-01 5.303419467922087e-01 8.64753e-13 1.42608e-12 ----------------------------------------------------------------------------------------------------- 4 Cd 1 -5.578173230672436e-01 -5.578173230683452e-01 1.10156e-12 5.38791e-12 2 1.721856887003524e+00 1.721856887001728e+00 1.79545e-12 6.23457e-12 3 -2.143541480342996e+00 -2.143541480343857e+00 8.61089e-13 6.81277e-12 ----------------------------------------------------------------------------------------------------- 5 Au 1 -4.972029792084362e-01 -4.972029792085341e-01 9.78662e-14 8.96816e-12 2 -1.050655406492455e+00 -1.050655406489936e+00 2.51910e-12 5.19340e-12 3 -9.895332150004247e-01 -9.895332149971265e-01 3.29814e-12 3.37486e-12 ----------------------------------------------------------------------------------------------------- 6 Cd 1 3.081892481597232e+00 3.081892481595520e+00 1.71196e-12 1.52784e-11 2 5.070764187646029e+00 5.070764187645049e+00 9.79661e-13 4.40270e-12 3 -6.538294358357200e+00 -6.538294358357804e+00 6.04850e-13 9.11626e-12 ----------------------------------------------------------------------------------------------------- 7 Au 1 1.377220103958213e+00 1.377220103959040e+00 8.26894e-13 2.83018e-12 2 -6.129444949928606e+00 -6.129444949924767e+00 3.83960e-12 1.01066e-11 3 4.943995359551492e+00 4.943995359550965e+00 5.26690e-13 1.09255e-11 ----------------------------------------------------------------------------------------------------- 8 Au 1 -5.450651947143824e+00 -5.450651947142355e+00 1.46905e-12 2.16627e-11 2 2.660722727184116e+00 2.660722727185227e+00 1.11111e-12 5.09415e-12 3 3.370307866035144e+00 3.370307866035046e+00 9.72555e-14 6.32649e-12 ----------------------------------------------------------------------------------------------------- 9 Au 1 -1.636652245403643e+00 -1.636652245402706e+00 9.36806e-13 1.38982e-11 2 1.119295829003187e+00 1.119295829003905e+00 7.18758e-13 4.54370e-12 3 -9.703435993502217e-02 -9.703435993496462e-02 5.75512e-14 1.29670e-11 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -3.460608541454211e-01 -3.460608541452958e-01 1.25344e-13 4.46015e-12 2 9.716097894405940e-02 9.716097894350022e-02 5.59178e-13 1.24996e-12 3 -1.906568767509915e-02 -1.906568767538811e-02 2.88960e-13 2.89781e-12 ----------------------------------------------------------------------------------------------------- 11 Cd 1 7.675520363920154e-01 7.675520363902305e-01 1.78491e-12 3.51974e-12 2 6.366829823265010e-01 6.366829823266020e-01 1.01030e-13 7.56728e-12 3 1.771624415904167e+00 1.771624415903849e+00 3.17968e-13 9.57101e-12 ----------------------------------------------------------------------------------------------------- 12 Au 1 6.380426257047236e-01 6.380426257057240e-01 1.00042e-12 1.40872e-11 2 -6.864175162432091e-01 -6.864175162448233e-01 1.61415e-12 7.46092e-12 3 4.843213397980068e-01 4.843213397983203e-01 3.13416e-13 6.43618e-12 ----------------------------------------------------------------------------------------------------- 13 Cd 1 2.541958247583263e-01 2.541958247585534e-01 2.27096e-13 6.63714e-12 2 -2.510665117086184e-01 -2.510665117087587e-01 1.40332e-13 3.73562e-12 3 -2.554777747976833e-02 -2.554777747942008e-02 3.48249e-13 4.92576e-12 ----------------------------------------------------------------------------------------------------- 14 Au 1 8.685592834416589e-01 8.685592834414885e-01 1.70419e-13 1.31029e-11 2 1.207625951745356e+00 1.207625951744287e+00 1.06848e-12 1.64557e-12 3 -2.569116559738533e+00 -2.569116559738416e+00 1.16351e-13 6.86029e-12 ----------------------------------------------------------------------------------------------------- 15 Au 1 4.429042461160576e+00 4.429042461160802e+00 2.25597e-13 2.02949e-12 2 -7.918107940950157e+00 -7.918107940950790e+00 6.33271e-13 6.45528e-12 3 -1.631552354643502e+00 -1.631552354646720e+00 3.21787e-12 2.45111e-11 ----------------------------------------------------------------------------------------------------- 16 Au 1 -6.869578434285706e+00 -6.869578434292773e+00 7.06724e-12 1.22453e-11 2 3.644171621849503e+00 3.644171621849062e+00 4.41425e-13 2.85194e-12 3 3.680784036619963e-01 3.680784036629099e-01 9.13547e-13 2.76612e-12 ----------------------------------------------------------------------------------------------------- 17 Au 1 -1.529006241935494e-01 -1.529006241942670e-01 7.17620e-13 3.17238e-12 2 -2.231620326816468e+00 -2.231620326817035e+00 5.66214e-13 1.14602e-11 3 1.438690050951441e+00 1.438690050951027e+00 4.14113e-13 1.97398e-12 ----------------------------------------------------------------------------------------------------- 18 Au 1 1.559554215811807e+00 1.559554215812130e+00 3.23297e-13 2.48379e-12 2 4.154804950393486e+00 4.154804950392429e+00 1.05693e-12 2.80869e-11 3 -4.116775331218768e+00 -4.116775331217757e+00 1.01075e-12 5.20917e-12 ----------------------------------------------------------------------------------------------------- 19 Cd 1 -4.222979988950791e-01 -4.222979988944940e-01 5.85088e-13 4.11882e-12 2 -3.393410669991811e+00 -3.393410669989683e+00 2.12808e-12 8.87646e-12 3 4.270116390973299e+00 4.270116390972531e+00 7.68274e-13 8.14904e-12 ----------------------------------------------------------------------------------------------------- 20 Cd 1 -7.944122863858319e-01 -7.944122863909516e-01 5.11968e-12 7.39220e-12 2 -1.082831045256558e-01 -1.082831045256461e-01 9.64506e-15 2.43246e-12 3 7.433096675046574e-01 7.433096675041825e-01 4.74953e-13 9.08695e-12 ----------------------------------------------------------------------------------------------------- 21 Au 1 1.042910737560248e+00 1.042910737559752e+00 4.95604e-13 2.91189e-12 2 2.546360012438333e-01 2.546360012402361e-01 3.59729e-12 7.19969e-12 3 -1.980519216089137e+00 -1.980519216088127e+00 1.01030e-12 1.08709e-11 ----------------------------------------------------------------------------------------------------- 22 Cd 1 1.399390820594948e+00 1.399390820594357e+00 5.91083e-13 1.55675e-12 2 -1.032812265466773e+00 -1.032812265466936e+00 1.62981e-13 2.57283e-12 3 7.210856852768052e-03 7.210856852410832e-03 3.57220e-13 1.68272e-12 ----------------------------------------------------------------------------------------------------- 23 Au 1 1.042299168004947e+00 1.042299168005584e+00 6.37046e-13 9.68581e-12 2 -9.219331714771218e-01 -9.219331714775769e-01 4.55080e-13 1.69176e-12 3 -2.819723944996031e-01 -2.819723945010916e-01 1.48853e-12 1.10437e-11 ----------------------------------------------------------------------------------------------------- 24 Cd 1 -1.797386152207136e+00 -1.797386152206393e+00 7.42295e-13 3.48506e-11 * 2 1.174603421456196e+00 1.174603421454999e+00 1.19638e-12 3.36233e-11 * 3 4.365803801341135e-01 4.365803801358837e-01 1.77020e-12 9.35096e-12 ----------------------------------------------------------------------------------------------------- 25 Au 1 2.782664362378742e-01 2.782664362383032e-01 4.28935e-13 1.85257e-11 2 6.892580915680692e-01 6.892580915669894e-01 1.07980e-12 5.64038e-12 3 -9.437349941486161e-01 -9.437349941466112e-01 2.00484e-12 3.17635e-13 ----------------------------------------------------------------------------------------------------- 26 Au 1 1.354645582055386e+00 1.354645582056915e+00 1.52967e-12 3.85381e-12 2 3.891248829071088e-01 3.891248829075009e-01 3.92075e-13 2.37947e-11 3 -2.854936061784560e+00 -2.854936061785424e+00 8.64642e-13 7.75886e-11 * ----------------------------------------------------------------------------------------------------- 27 Cd 1 1.674062293022998e+00 1.674062293026412e+00 3.41305e-12 2.90989e-11 2 -2.458621461446210e+00 -2.458621461447882e+00 1.67244e-12 2.18070e-11 3 1.029006972931024e+00 1.029006972931729e+00 7.04548e-13 4.84568e-12 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -2.514815166364468e+00 -2.514815166366742e+00 2.27418e-12 3.24230e-12 2 1.567707397235611e+00 1.567707397235447e+00 1.63869e-13 1.45137e-11 3 1.219221677296659e+00 1.219221677295088e+00 1.57097e-12 2.38465e-11 ----------------------------------------------------------------------------------------------------- 29 Au 1 -1.343525437507987e+00 -1.343525437506889e+00 1.09734e-12 4.24683e-12 2 1.489259389216611e-01 1.489259389252293e-01 3.56823e-12 4.15498e-12 3 4.664480310479132e-01 4.664480310426437e-01 5.26951e-12 1.21376e-11 ----------------------------------------------------------------------------------------------------- 30 Cd 1 8.518741554835039e-01 8.518741554856266e-01 2.12275e-12 6.53966e-12 2 2.557765926743972e+00 2.557765926744612e+00 6.40377e-13 2.59703e-12 3 3.678044511161863e+00 3.678044511162572e+00 7.09210e-13 5.27978e-12 ----------------------------------------------------------------------------------------------------- 31 Cd 1 8.123420334004688e-01 8.123420333994253e-01 1.04350e-12 1.00490e-11 2 2.624671652785155e-01 2.624671652783899e-01 1.25622e-13 6.24018e-12 3 3.633316184265285e-01 3.633316184239025e-01 2.62596e-12 3.03635e-12 ----------------------------------------------------------------------------------------------------- 32 Cd 1 -4.190934696548003e-01 -4.190934696548649e-01 6.46150e-14 1.23790e-11 2 2.279899966694334e-01 2.279899966706537e-01 1.22027e-12 3.70901e-12 3 -7.778278090057009e-02 -7.778278089896939e-02 1.60069e-12 3.64830e-12 ----------------------------------------------------------------------------------------------------- * 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 dicontinuities. Maximum error obtained for particle = 22, direction = 3: |F_model - F_numer| error = --------------------------------- = 4.95392e-11 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.09616e-10 Machine precision = 2.22045e-16 Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 3.09616e-10 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. 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.