!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimJungLee_2015_NiAlCo__MO_876687166519_002 Supported species : Al Co Ni 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 = Al | a0 = 4.044651031494141 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.436525887712972e-01 3.436525887494076e-01 2.18895e-11 2.21447e-09 * 2 -2.618078064062982e-02 -2.618078064718860e-02 6.55877e-12 2.54340e-11 3 3.437088645165465e-02 3.437088650864480e-02 5.69902e-11 6.40840e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -8.101099697114952e-01 -8.101099697036188e-01 7.87637e-12 3.09517e-09 * 2 8.600116138441266e-01 8.600116138634706e-01 1.93440e-11 2.45458e-10 3 3.127577258458623e-01 3.127577258445590e-01 1.30329e-12 1.82789e-09 * ----------------------------------------------------------------------------------------------------- 3 Al 1 -8.242118384311885e-02 -8.242118384957017e-02 6.45133e-12 1.99901e-11 2 -4.844095591639676e-02 -4.844095594124098e-02 2.48442e-11 1.29901e-09 3 -2.547490086906117e-01 -2.547490086883435e-01 2.26819e-12 4.05870e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 4.983906831351019e-01 4.983906831279908e-01 7.11109e-12 2.22188e-09 * 2 2.408671397121293e-01 2.408671396895506e-01 2.25787e-11 5.96162e-10 3 3.779437328642208e-01 3.779437328723523e-01 8.13144e-12 1.57506e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 7.931111435108739e-01 7.931111435222137e-01 1.13398e-11 7.48104e-11 2 -3.817072244476382e-01 -3.817072244321291e-01 1.55091e-11 2.93078e-11 3 2.806999061862538e-01 2.806999061870061e-01 7.52343e-13 7.76803e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.438254976473408e-01 -3.438254976506620e-01 3.32123e-12 3.66433e-10 2 2.501152958385667e-01 2.501152958560528e-01 1.74861e-11 3.91561e-11 3 3.380287546419144e-01 3.380287547173204e-01 7.54060e-11 5.66954e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.574681113901152e-01 2.574681113725214e-01 1.75938e-11 3.29382e-10 2 -1.219046656479634e+00 -1.219046656549853e+00 7.02189e-11 1.42062e-10 3 -1.651118796526784e+00 -1.651118796513707e+00 1.30771e-11 1.61694e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -7.221784187581320e-01 -7.221784187798059e-01 2.16739e-11 4.29489e-10 2 -4.748263066644509e-01 -4.748263067016602e-01 3.72093e-11 4.35121e-10 3 -7.562197548477109e-01 -7.562197548501235e-01 2.41263e-12 6.16172e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 4.288844001276352e-02 4.288844001655538e-02 3.79186e-12 4.68910e-11 2 -1.188167806753753e+00 -1.188167806735967e+00 1.77862e-11 8.78730e-11 3 -1.184618214624649e+00 -1.184618214622675e+00 1.97375e-12 1.95029e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.398641779155383e-01 -5.398641779195831e-01 4.04476e-12 2.27676e-10 2 4.980765867686628e-01 4.980765867713338e-01 2.67097e-12 1.15988e-10 3 -7.222686212488535e-01 -7.222686213007667e-01 5.19133e-11 4.87336e-09 * ----------------------------------------------------------------------------------------------------- 11 Al 1 -3.572753133414842e-01 -3.572753130165031e-01 3.24981e-10 2.55008e-10 2 -8.581020023213164e-01 -8.581020024106469e-01 8.93305e-11 8.22862e-11 3 7.845981095706080e-01 7.845981095495816e-01 2.10264e-11 1.04944e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 2.596031305529761e-02 2.596031306772048e-02 1.24229e-11 2.02519e-11 2 1.245097673566508e+00 1.245097673549045e+00 1.74631e-11 1.00880e-10 3 7.763446140592514e-01 7.763446140999055e-01 4.06541e-11 2.38848e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -5.365342020510563e-01 -5.365342020301809e-01 2.08754e-11 1.25132e-10 2 -1.200162166887454e+00 -1.200162166835849e+00 5.16045e-11 1.10614e-10 3 -1.957550100011358e+00 -1.957550099980838e+00 3.05203e-11 1.87986e-09 * ----------------------------------------------------------------------------------------------------- 14 Al 1 8.988771002555355e-02 8.988771001566967e-02 9.88389e-12 1.67241e-10 2 4.855436357312822e-01 4.855436357048855e-01 2.63968e-11 1.50808e-10 3 -1.387144633123531e-01 -1.387144633240445e-01 1.16914e-11 6.57631e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.761451037876223e+00 1.761451037864172e+00 1.20512e-11 4.16100e-11 2 -6.436068985548461e-01 -6.436068985386120e-01 1.62341e-11 1.74735e-10 3 7.520277736138696e-01 7.520277736267004e-01 1.28307e-11 4.76678e-09 * ----------------------------------------------------------------------------------------------------- 16 Al 1 5.978494766277741e-01 5.978494766364135e-01 8.63942e-12 1.22580e-10 2 1.336599639554143e+00 1.336599639558277e+00 4.13380e-12 1.79345e-09 * 3 8.753613043449752e-01 8.753613043248560e-01 2.01191e-11 1.77708e-09 * ----------------------------------------------------------------------------------------------------- 17 Al 1 4.232218182708506e-01 4.232218182639050e-01 6.94556e-12 7.03597e-11 2 3.604704538566768e-01 3.604704538413658e-01 1.53110e-11 9.39151e-11 3 -9.557914876491863e-02 -9.557914875357533e-02 1.13433e-11 2.66716e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 -5.049824056000369e-01 -5.049824056252860e-01 2.52490e-11 8.61831e-10 2 4.028584621819862e-01 4.028584621759793e-01 6.00692e-12 3.65525e-10 3 1.019475219395497e+00 1.019475219388672e+00 6.82543e-12 7.07407e-11 ----------------------------------------------------------------------------------------------------- 19 Al 1 2.575296478882422e-01 2.575296478859966e-01 2.24559e-12 1.22285e-10 2 3.782444214493004e-01 3.782444214481888e-01 1.11156e-12 2.63970e-10 3 -4.712358503399028e-01 -4.712358503434116e-01 3.50880e-12 2.13726e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 4.062635579241795e-01 4.062635579487811e-01 2.46015e-11 7.49775e-11 2 3.112967184921566e-01 3.112967184990760e-01 6.91941e-12 1.54963e-10 3 -4.574995164050278e-01 -4.574995164035129e-01 1.51490e-12 3.36096e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.519579269344997e-01 -9.519579267439884e-01 1.90511e-10 2.32051e-10 2 4.430056377461727e-02 4.430056376854858e-02 6.06869e-12 4.89014e-10 3 8.201330431559853e-01 8.201330431623649e-01 6.37956e-12 1.94367e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.873278260487808e-01 2.873278260350691e-01 1.37116e-11 3.79392e-10 2 1.511178773901759e+00 1.511178773986584e+00 8.48253e-11 1.67820e-09 * 3 1.447152283428595e+00 1.447152283397812e+00 3.07836e-11 1.51947e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.449441208158874e-01 -3.449441208065202e-01 9.36723e-12 1.38390e-10 2 3.006117549858595e-01 3.006117549816514e-01 4.20808e-12 5.16779e-11 3 -3.734060033068488e-01 -3.734060033025025e-01 4.34630e-12 5.29792e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.548683834255006e-02 7.548683834206928e-02 4.80782e-13 1.00726e-09 2 -5.942094354385377e-04 -5.942094495229002e-04 1.40844e-11 4.67164e-11 3 -6.192826988180952e-01 -6.192826988024279e-01 1.56672e-11 1.70610e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.619447313837871e-01 -3.619447313400203e-01 4.37668e-11 3.69797e-10 2 -8.543631750219945e-01 -8.543631750461594e-01 2.41649e-11 2.44883e-09 * 3 2.198728311538212e-01 2.198728312666000e-01 1.12779e-10 4.12541e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.995054630761463e-01 -4.995054628989144e-01 1.77232e-10 6.41724e-10 2 1.019970122531736e+00 1.019970122404880e+00 1.26856e-10 3.86205e-10 3 -7.917982423073944e-01 -7.917982423096783e-01 2.28395e-12 3.27689e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.695233018296072e-01 5.695233018141924e-01 1.54148e-11 2.66382e-10 2 -2.393202182937114e+00 -2.393202182915303e+00 2.18106e-11 3.29705e-11 3 7.839007915966316e-01 7.839007915678599e-01 2.87718e-11 1.30255e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -5.446253011926659e-01 -5.446253012270479e-01 3.43819e-11 6.70416e-11 2 6.944324457877642e-01 6.944324457842892e-01 3.47500e-12 7.58477e-11 3 -2.318274122770182e-01 -2.318274122936030e-01 1.65848e-11 2.14340e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.440921562913293e-01 -2.440921564178904e-01 1.26561e-10 6.56430e-10 2 -7.057626663444554e-01 -7.057626663780915e-01 3.36361e-11 1.97603e-09 * 3 6.755894770101792e-01 6.755894770113365e-01 1.15730e-12 4.03851e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.998223837645208e-02 -7.998223838202238e-02 5.57031e-12 4.62360e-10 2 6.365060367959603e-01 6.365060368541267e-01 5.81664e-11 2.67474e-10 3 -3.994794263457406e-01 -3.994794263114675e-01 3.42731e-11 2.41164e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -7.196131306920950e-02 -7.196131304765030e-02 2.15592e-11 3.73983e-10 2 -9.584853843893342e-01 -9.584853844134846e-01 2.41505e-11 8.59990e-11 3 4.908346303115275e-01 4.908346303388325e-01 2.73050e-11 9.39046e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.661919252989692e-01 5.661919252932425e-01 5.72675e-12 3.94993e-10 2 3.764670780212212e-01 3.764670779902464e-01 3.09748e-11 4.36227e-09 * 3 1.162561741964186e-01 1.162561742055458e-01 9.12716e-12 2.06691e-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 = 24, direction = 2: |F_model - F_numer| error = ----------------------- = 2.37027e-08 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 = Co | a0 = 3.5365657806396484 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 6.485088426011577e-01 6.485088426088054e-01 7.64766e-12 1.88459e-11 2 6.990251601792512e-01 6.990251601810966e-01 1.84541e-12 1.09158e-10 3 7.051165622121804e-01 7.051165622181184e-01 5.93792e-12 7.72593e-11 ----------------------------------------------------------------------------------------------------- 2 Co 1 4.952782832800615e-01 4.952782832760563e-01 4.00524e-12 2.05477e-09 * 2 -8.374551600133400e-01 -8.374551600122535e-01 1.08646e-12 1.23052e-10 3 1.780509367084542e+00 1.780509367084914e+00 3.72147e-13 1.42234e-09 * ----------------------------------------------------------------------------------------------------- 3 Co 1 -1.049858774245623e+00 -1.049858774257390e+00 1.17670e-11 2.02276e-10 2 1.430819593100980e+00 1.430819593086893e+00 1.40870e-11 1.46541e-10 3 -5.930745094636565e-01 -5.930745094609277e-01 2.72882e-12 1.38223e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 9.251347323567962e-01 9.251347323663411e-01 9.54492e-12 4.70734e-09 * 2 1.847185601824083e-01 1.847185601987301e-01 1.63217e-11 4.04186e-11 3 -9.942491773448879e-01 -9.942491773510450e-01 6.15707e-12 7.68764e-11 ----------------------------------------------------------------------------------------------------- 5 Co 1 -4.926497563257797e-01 -4.926497563234565e-01 2.32314e-12 4.35578e-11 2 4.702630737653376e-01 4.702630737616113e-01 3.72630e-12 1.76920e-10 3 -4.095237915259643e-02 -4.095237916692872e-02 1.43323e-11 9.14174e-11 ----------------------------------------------------------------------------------------------------- 6 Co 1 -1.507597145731709e-01 -1.507597146055246e-01 3.23537e-11 9.78604e-10 2 4.913844266716499e-01 4.913844266757577e-01 4.10783e-12 1.04751e-10 3 -4.885669038859555e-01 -4.885669038679964e-01 1.79591e-11 3.08079e-11 ----------------------------------------------------------------------------------------------------- 7 Co 1 1.455214615199508e+00 1.455214615187512e+00 1.19951e-11 6.40465e-12 2 -1.770106896544267e+00 -1.770106896554162e+00 9.89542e-12 4.23643e-11 3 1.069588903030343e+00 1.069588903032411e+00 2.06790e-12 1.09633e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -2.881525047419204e+00 -2.881525047341074e+00 7.81308e-11 2.10404e-10 2 1.318718240222060e+00 1.318718240174216e+00 4.78446e-11 2.49198e-10 3 1.568541205310782e-01 1.568541205284555e-01 2.62274e-12 6.53045e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 6.766301758511353e-01 6.766301758506583e-01 4.76952e-13 5.16850e-11 2 3.991670767219093e-01 3.991670767181250e-01 3.78436e-12 6.88778e-11 3 9.558468817978730e-01 9.558468818017930e-01 3.91998e-12 1.56758e-11 ----------------------------------------------------------------------------------------------------- 10 Co 1 -3.396504784024116e-02 -3.396504776235523e-02 7.78859e-11 4.43860e-10 2 -1.004662187644400e+00 -1.004662187612662e+00 3.17382e-11 1.11872e-10 3 7.091305993798065e-01 7.091305993438000e-01 3.60065e-11 1.80679e-10 ----------------------------------------------------------------------------------------------------- 11 Co 1 -1.122986154188459e+00 -1.122986154215195e+00 2.67357e-11 1.01696e-10 2 1.823109753856675e+00 1.823109753837187e+00 1.94889e-11 4.59658e-09 * 3 -1.975499214310321e+00 -1.975499214287022e+00 2.32996e-11 1.11672e-09 ----------------------------------------------------------------------------------------------------- 12 Co 1 9.978811148089071e-01 9.978811146490111e-01 1.59896e-10 3.02494e-10 2 -7.117088928157382e-01 -7.117088928060968e-01 9.64140e-12 2.53324e-10 3 -2.635324534688122e-01 -2.635324534751873e-01 6.37507e-12 7.88241e-11 ----------------------------------------------------------------------------------------------------- 13 Co 1 -1.290388723321421e+00 -1.290388723274174e+00 4.72467e-11 9.94207e-11 2 -7.961106028455192e-01 -7.961106027577319e-01 8.77872e-11 3.16885e-10 3 8.213586492165205e-01 8.213586492108575e-01 5.66291e-12 1.89191e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 1.097729493858389e+00 1.097729493807386e+00 5.10034e-11 4.33340e-10 2 5.693640240023193e-01 5.693640239829100e-01 1.94094e-11 5.94025e-11 3 8.570083772761446e-02 8.570083777253618e-02 4.49217e-11 3.66561e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 -1.615199300915278e-01 -1.615199300773563e-01 1.41716e-11 1.20910e-10 2 1.337392104691361e+00 1.337392104722906e+00 3.15443e-11 3.50935e-10 3 -6.342648091198047e-01 -6.342648090976645e-01 2.21402e-11 5.68598e-09 * ----------------------------------------------------------------------------------------------------- 16 Co 1 -5.318937039616339e-01 -5.318937039348115e-01 2.68224e-11 6.92389e-11 2 -1.412708358801752e+00 -1.412708358745391e+00 5.63611e-11 7.82798e-11 3 8.786146750946652e-01 8.786146750950128e-01 3.47611e-13 2.84726e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 6.915074905706216e-01 6.915074905764381e-01 5.81657e-12 1.27562e-10 2 -9.829117372678730e-01 -9.829117372694155e-01 1.54254e-12 1.02704e-10 3 -1.598673028902254e+00 -1.598673028975022e+00 7.27678e-11 1.92257e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 7.015826968027213e-01 7.015826967917890e-01 1.09324e-11 2.43117e-10 2 -2.814145367146232e+00 -2.814145367322046e+00 1.75814e-10 2.91965e-10 3 7.844780592286730e-01 7.844780592732472e-01 4.45742e-11 6.23459e-09 * ----------------------------------------------------------------------------------------------------- 19 Co 1 -6.225568891689390e-02 -6.225568893246448e-02 1.55706e-11 9.06572e-11 2 1.200440408632468e-01 1.200440408877585e-01 2.45118e-11 2.90968e-11 3 -1.087469966491835e+00 -1.087469966583075e+00 9.12399e-11 1.86850e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 -2.360803284451814e-02 -2.360803283024754e-02 1.42706e-11 7.81542e-09 * 2 1.992728327601318e+00 1.992728327566396e+00 3.49223e-11 1.31670e-09 3 1.400068893005265e+00 1.400068892973120e+00 3.21447e-11 2.98511e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.037668283861181e-01 -1.037668284109003e-01 2.47822e-11 1.92136e-10 2 9.110391138575415e-01 9.110391139024073e-01 4.48658e-11 1.42872e-10 3 -1.811942779181868e-01 -1.811942779171499e-01 1.03692e-12 6.43758e-11 ----------------------------------------------------------------------------------------------------- 22 Co 1 9.038292017586506e-02 9.038292014350818e-02 3.23569e-11 3.38743e-10 2 -1.874450691141268e+00 -1.874450691099297e+00 4.19713e-11 7.55203e-11 3 1.506262357035606e+00 1.506262357060234e+00 2.46281e-11 1.78784e-09 * ----------------------------------------------------------------------------------------------------- 23 Co 1 1.328829984036430e-01 1.328829984220772e-01 1.84342e-11 1.89602e-10 2 4.821304112994088e-01 4.821304113061588e-01 6.74999e-12 9.31987e-11 3 2.387805753951619e-01 2.387805753996418e-01 4.47992e-12 2.91247e-10 ----------------------------------------------------------------------------------------------------- 24 Co 1 1.064343154942908e+00 1.064343154949658e+00 6.75060e-12 8.14547e-10 2 6.380254886723127e-01 6.380254886177658e-01 5.45469e-11 4.02112e-10 3 -1.062587685666087e+00 -1.062587685667914e+00 1.82765e-12 1.56481e-10 ----------------------------------------------------------------------------------------------------- 25 Co 1 -1.237699497085389e+00 -1.237699497081260e+00 4.12870e-12 3.98291e-09 * 2 -1.204150314317160e+00 -1.204150314326063e+00 8.90310e-12 4.33294e-10 3 5.953470149511780e-01 5.953470149581306e-01 6.95255e-12 2.32150e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 1.126237374515751e+00 1.126237374527415e+00 1.16638e-11 6.79861e-11 2 -1.119149526589460e-01 -1.119149525670759e-01 9.18701e-11 4.48984e-11 3 2.194061624798899e-01 2.194061624576034e-01 2.22865e-11 1.23624e-09 ----------------------------------------------------------------------------------------------------- 27 Co 1 -6.834631599680747e-01 -6.834631599138147e-01 5.42600e-11 2.97611e-10 2 7.413006785829213e-01 7.413006786226830e-01 3.97617e-11 2.84517e-10 3 -8.744615252599474e-01 -8.744615253031279e-01 4.31806e-11 7.59092e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 9.841179803191898e-01 9.841179803264551e-01 7.26530e-12 3.20103e-09 * 2 -5.025721289515325e-01 -5.025721289342181e-01 1.73144e-11 5.31657e-10 3 -7.298429978454117e-01 -7.298429978369955e-01 8.41627e-12 1.18116e-10 ----------------------------------------------------------------------------------------------------- 29 Co 1 1.520982943019482e-01 1.520982943299879e-01 2.80397e-11 2.45466e-09 * 2 1.756805649186022e+00 1.756805649202673e+00 1.66516e-11 1.61577e-10 3 1.933580998587225e-01 1.933580998543306e-01 4.39196e-12 1.23154e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 -7.232508651417560e-01 -7.232508651349330e-01 6.82299e-12 7.79407e-09 * 2 -5.431922560043080e-01 -5.431922560371930e-01 3.28850e-11 3.13695e-10 3 2.045010146535601e-01 2.045010146195304e-01 3.40296e-11 7.39650e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 -8.244630579027670e-01 -8.244630578986964e-01 4.07052e-12 1.09626e-10 2 1.913997383216574e-01 1.913997383148973e-01 6.76009e-12 2.40902e-10 3 -9.247281874003089e-01 -9.247281874666544e-01 6.63455e-11 1.31208e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 1.345238142239757e-01 1.345238142081282e-01 1.58476e-11 9.35596e-11 2 -9.913459156260418e-01 -9.913459156165855e-01 9.45632e-12 2.04995e-11 3 -8.558256564526134e-01 -8.558256564525187e-01 9.47020e-14 3.38207e-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 = 10, direction = 1: |F_model - F_numer| error = ----------------------- = 2.29312e-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 = Ni | a0 = 3.5213918685913086 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -4.104266357653287e-01 -4.104266357685742e-01 3.24551e-12 7.74140e-11 2 -6.007012929275403e-01 -6.007012929478565e-01 2.03162e-11 1.17754e-10 3 -9.569969553644112e-02 -9.569969553590194e-02 5.39180e-13 6.03571e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 3.114603946104436e-01 3.114603946177787e-01 7.33513e-12 5.23583e-10 2 -5.774366225319654e-01 -5.774366225154907e-01 1.64747e-11 1.25586e-10 3 -1.437057340551416e+00 -1.437057340552283e+00 8.67528e-13 1.44835e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -2.282051802761948e+00 -2.282051802805088e+00 4.31397e-11 3.07892e-10 2 -5.225186496501953e-01 -5.225186497530818e-01 1.02886e-10 2.98352e-10 3 -5.928810982028609e-01 -5.928810982091370e-01 6.27609e-12 3.06851e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 3.908246269637367e-01 3.908246269617802e-01 1.95644e-12 1.53086e-09 2 -1.360171245991167e+00 -1.360171245994162e+00 2.99494e-12 1.40947e-10 3 2.313238366469353e+00 2.313238366484768e+00 1.54148e-11 2.97608e-09 * ----------------------------------------------------------------------------------------------------- 5 Ni 1 -1.337783694184766e+00 -1.337783694195739e+00 1.09737e-11 5.63131e-09 * 2 5.339526909994861e-01 5.339526909989645e-01 5.21583e-13 5.99308e-10 3 -4.657402831945452e-01 -4.657402831675946e-01 2.69506e-11 6.89955e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.012694886656727e+00 2.012694886627834e+00 2.88933e-11 4.59898e-10 2 -2.513331581311108e+00 -2.513331581310924e+00 1.83409e-13 4.19850e-09 * 3 2.338912513230243e-01 2.338912513444043e-01 2.13800e-11 3.58264e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 3.941741875309743e+00 3.941741875310968e+00 1.22480e-12 9.26055e-11 2 -2.439829807520741e+00 -2.439829807511970e+00 8.77121e-12 2.50689e-10 3 -3.495645390827203e-01 -3.495645390720882e-01 1.06322e-11 1.02708e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -8.447194161759186e-01 -8.447194161399314e-01 3.59872e-11 4.55902e-10 2 5.294500228854443e+00 5.294500228837141e+00 1.73026e-11 4.67698e-10 3 -1.499845535712313e+00 -1.499845535654158e+00 5.81559e-11 7.14804e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -3.566843890420661e-01 -3.566843890488735e-01 6.80739e-12 1.05267e-10 2 1.990013752136325e+00 1.990013752152969e+00 1.66436e-11 4.06311e-11 3 -1.504265717705016e+00 -1.504265717710479e+00 5.46319e-12 8.76268e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 6.925630995165217e-01 6.925630995110051e-01 5.51659e-12 3.20539e-11 2 -6.828243723438951e-02 -6.828243720369737e-02 3.06921e-11 4.27303e-09 * 3 1.032497164586055e-01 1.032497164491266e-01 9.47886e-12 1.77031e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -2.052027040151009e+00 -2.052027040154418e+00 3.40927e-12 4.24900e-10 2 -1.690512899459918e+00 -1.690512899540152e+00 8.02338e-11 1.38932e-09 3 1.977600024844407e+00 1.977600024882865e+00 3.84588e-11 1.27353e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -1.915554351711715e+00 -1.915554351738881e+00 2.71665e-11 8.97733e-11 2 5.916830585654773e-01 5.916830585619476e-01 3.52973e-12 5.86842e-12 3 -2.797346840978253e+00 -2.797346840982271e+00 4.01856e-12 2.11210e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.428463210768693e+00 -2.428463210711413e+00 5.72804e-11 2.42768e-10 2 2.562203119026871e+00 2.562203119054481e+00 2.76099e-11 2.60745e-09 * 3 -1.326558938615285e+00 -1.326558938815512e+00 2.00227e-10 3.04832e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -6.510599381371586e-01 -6.510599381188693e-01 1.82893e-11 1.86894e-10 2 -6.752584398002996e-01 -6.752584397924118e-01 7.88780e-12 5.89107e-11 3 9.183964304535990e-01 9.183964304638786e-01 1.02797e-11 1.98697e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.240628723775970e+00 3.240628723660316e+00 1.15655e-10 6.13597e-10 2 -3.170749168481183e-01 -3.170749168767820e-01 2.86637e-11 1.86465e-10 3 -2.926140874341362e+00 -2.926140874365944e+00 2.45826e-11 6.71816e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 2.012736010690307e+00 2.012736010678229e+00 1.20775e-11 2.36770e-10 2 8.968747880787598e-01 8.968747881897513e-01 1.10992e-10 5.46162e-10 3 -6.296703225055406e-01 -6.296703225079456e-01 2.40508e-12 4.18375e-11 ----------------------------------------------------------------------------------------------------- 17 Ni 1 8.758257128438497e-01 8.758257128528689e-01 9.01923e-12 7.67616e-11 2 -5.916624570304957e-02 -5.916624570222135e-02 8.28219e-13 8.08340e-12 3 -6.017452646619459e-01 -6.017452646580871e-01 3.85880e-12 1.97605e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 2.333264002644952e-01 2.333264002356245e-01 2.88707e-11 6.93030e-11 2 -1.240552466173105e+00 -1.240552466183988e+00 1.08826e-11 4.37406e-10 3 -2.159910987877651e+00 -2.159910987872717e+00 4.93428e-12 2.36227e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 2.646819694454205e-01 2.646819694004534e-01 4.49671e-11 1.84203e-10 2 6.775224376293464e-01 6.775224376056784e-01 2.36680e-11 1.69945e-10 3 -9.931729527495480e-01 -9.931729527679711e-01 1.84232e-11 2.14111e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.028069031540635e+00 -1.028069031493399e+00 4.72360e-11 4.02624e-10 2 5.117586903281288e-01 5.117586903323688e-01 4.23994e-12 8.11007e-11 3 1.370935624378016e+00 1.370935624387853e+00 9.83746e-12 1.61762e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -2.110693326967185e+00 -2.110693326975281e+00 8.09663e-12 1.68664e-10 2 -4.195750555165088e+00 -4.195750555136232e+00 2.88569e-11 4.56169e-10 3 3.140482858925915e+00 3.140482858930227e+00 4.31255e-12 1.13298e-09 ----------------------------------------------------------------------------------------------------- 22 Ni 1 3.657747724949995e+00 3.657747724949006e+00 9.88987e-13 1.38331e-10 2 2.010209967813662e+00 2.010209967819293e+00 5.63105e-12 3.54458e-10 3 -9.815698911258323e-01 -9.815698910797178e-01 4.61144e-11 1.12411e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 2.909487825134264e+00 2.909487825149888e+00 1.56239e-11 5.10605e-11 2 -3.192385934930417e+00 -3.192385934926079e+00 4.33786e-12 8.42633e-11 3 3.962648089998130e-01 3.962648090150357e-01 1.52227e-11 4.87367e-11 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -4.626224613214204e+00 -4.626224613155483e+00 5.87210e-11 5.77749e-10 2 3.177791298542754e+00 3.177791298400025e+00 1.42729e-10 6.23687e-10 3 1.291856020682404e+00 1.291856020633404e+00 4.90006e-11 1.49292e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.539763143892298e+00 -1.539763143896793e+00 4.49529e-12 1.29307e-10 2 -3.042872387987502e+00 -3.042872388006175e+00 1.86735e-11 1.18805e-10 3 -6.857154899593317e-01 -6.857154899891706e-01 2.98389e-11 3.70098e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 5.181153783959170e+00 5.181153783952957e+00 6.21281e-12 1.55476e-11 2 2.461315475325620e+00 2.461315475394207e+00 6.85869e-11 2.27850e-10 3 -7.178225987422090e-01 -7.178225986421752e-01 1.00034e-10 4.97980e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 3.664903651550409e+00 3.664903651523042e+00 2.73679e-11 1.20075e-10 2 -4.576299861322020e+00 -4.576299861295706e+00 2.63132e-11 1.29526e-09 3 2.450549856551027e+00 2.450549856534492e+00 1.65348e-11 1.79072e-09 * ----------------------------------------------------------------------------------------------------- 28 Ni 1 -4.486560440549887e+00 -4.486560440575301e+00 2.54134e-11 1.60584e-10 2 3.673491605839810e+00 3.673491605842813e+00 3.00249e-12 4.46362e-10 3 2.147725046581257e+00 2.147725046586878e+00 5.62084e-12 3.27802e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -5.229933099979989e+00 -5.229933100179283e+00 1.99295e-10 4.90271e-10 2 6.137980135208295e-03 6.137979822091623e-03 3.13117e-10 6.71566e-10 3 1.611422374086989e+00 1.611422374090151e+00 3.16192e-12 4.35052e-09 * ----------------------------------------------------------------------------------------------------- 30 Ni 1 1.981412990334576e+00 1.981412990361560e+00 2.69842e-11 7.78308e-10 2 2.562229651620557e+00 2.562229651539693e+00 8.08646e-11 1.34912e-10 3 -1.494400331345929e+00 -1.494400331353586e+00 7.65721e-12 2.27459e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.969026902545119e+00 1.969026902510217e+00 3.49016e-11 4.48177e-09 * 2 -5.773839519141996e-01 -5.773839518956826e-01 1.85170e-11 1.93089e-10 3 2.062885364401344e+00 2.062885364393753e+00 7.59126e-12 1.94736e-09 * ----------------------------------------------------------------------------------------------------- 32 Ni 1 -2.040202443707949e+00 -2.040202443707367e+00 5.82201e-13 1.80293e-10 2 6.998445515743744e-01 6.998445515533108e-01 2.10636e-11 1.03803e-10 3 1.240610958732446e+00 1.240610958727774e+00 4.67182e-12 1.58840e-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 = 29, direction = 2: |F_model - F_numer| error = ----------------------- = 5.10130e-08 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 = Al Co Ni | a0 = 3.629709308554083 | (Configuration in file "config-AlCoNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 4.425109198648355e-01 4.425109198531831e-01 1.16524e-11 7.27546e-11 2 3.234108013478471e-01 3.234108013398450e-01 8.00210e-12 6.20966e-11 3 5.816098835137010e-01 5.816098835139898e-01 2.88769e-13 3.62200e-11 ----------------------------------------------------------------------------------------------------- 2 Co 1 -5.499768336191998e-02 -5.499768335835296e-02 3.56701e-12 1.26908e-10 2 2.657515876904784e+00 2.657515876876228e+00 2.85563e-11 1.16726e-10 3 -2.752447562103097e+00 -2.752447562093071e+00 1.00258e-11 1.87836e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 -2.209390140885852e-01 -2.209390140901547e-01 1.56949e-12 1.03169e-10 2 -2.684362017008699e+00 -2.684362017028314e+00 1.96145e-11 2.06937e-10 3 1.980989142266577e+00 1.980989142258832e+00 7.74514e-12 1.07909e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -3.239923306046240e+00 -3.239923306061880e+00 1.56399e-11 1.33429e-10 2 2.286028019577956e+00 2.286028019523150e+00 5.48059e-11 1.49444e-08 * 3 -4.642291245304190e+00 -4.642291245292192e+00 1.19975e-11 2.17708e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 -3.862051851546459e-01 -3.862051851697920e-01 1.51461e-11 7.20324e-10 2 7.728716121799291e-02 7.728716127052787e-02 5.25350e-11 3.36055e-10 3 4.477837600407991e-01 4.477837599586537e-01 8.21455e-11 6.34816e-11 ----------------------------------------------------------------------------------------------------- 6 Co 1 -6.230808909407402e-01 -6.230808909330871e-01 7.65310e-12 1.41580e-10 2 2.843767296933794e-01 2.843767297276223e-01 3.42429e-11 1.81805e-09 * 3 1.188885530746412e+00 1.188885530717559e+00 2.88529e-11 3.92055e-10 ----------------------------------------------------------------------------------------------------- 7 Co 1 2.216664528581973e+00 2.216664528599748e+00 1.77742e-11 2.84369e-10 2 -5.681762151097426e-02 -5.681762154275944e-02 3.17852e-11 5.61255e-11 3 -1.430802958333484e+00 -1.430802958351702e+00 1.82179e-11 3.77650e-09 * ----------------------------------------------------------------------------------------------------- 8 Al 1 -2.751925954152806e+00 -2.751925954191828e+00 3.90226e-11 4.44290e-10 2 2.855250491821187e+00 2.855250491765331e+00 5.58558e-11 2.27864e-10 3 -4.079540942378858e+00 -4.079540942215258e+00 1.63600e-10 3.16414e-11 ----------------------------------------------------------------------------------------------------- 9 Co 1 -2.595124118142046e+00 -2.595124118138987e+00 3.05933e-12 4.20462e-10 2 -2.022614830385957e+00 -2.022614830395239e+00 9.28146e-12 5.65699e-11 3 -2.054004773338879e+00 -2.054004773336033e+00 2.84572e-12 2.06517e-09 * ----------------------------------------------------------------------------------------------------- 10 Al 1 1.743469520095982e+00 1.743469520091935e+00 4.04698e-12 2.04292e-10 2 5.247691054700390e+00 5.247691054690049e+00 1.03402e-11 6.01743e-10 3 -6.043841100261051e+00 -6.043841100240830e+00 2.02212e-11 1.29184e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 4.553331513598827e+00 4.553331513552615e+00 4.62119e-11 3.62903e-10 2 -7.896156200830720e+00 -7.896156200850829e+00 2.01092e-11 4.14531e-11 3 5.014386243262887e+00 5.014386243222056e+00 4.08313e-11 1.36035e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 -5.869786229070979e+00 -5.869786229057166e+00 1.38138e-11 1.51872e-10 2 4.303880526998070e+00 4.303880527034162e+00 3.60920e-11 6.15310e-10 3 3.100257559738827e+00 3.100257559740913e+00 2.08633e-12 7.76508e-11 ----------------------------------------------------------------------------------------------------- 13 Co 1 2.068582365781064e+00 2.068582365801883e+00 2.08189e-11 5.42011e-12 2 -2.365646699174250e+00 -2.365646699173546e+00 7.04770e-13 2.20189e-10 3 -7.837103595076941e-02 -7.837103594187940e-02 8.89001e-12 9.41958e-11 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -8.968887683010662e-01 -8.968887683134594e-01 1.23932e-11 2.14521e-11 2 -5.596921152098351e-01 -5.596921152137844e-01 3.94929e-12 7.77057e-11 3 8.548104495342091e-01 8.548104495337971e-01 4.12004e-13 1.37571e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.510604688950433e-01 2.510604689219736e-01 2.69303e-11 1.41160e-10 2 -2.086766915802916e+00 -2.086766915672647e+00 1.30269e-10 3.51498e-10 3 -3.386189246448946e+00 -3.386189246426913e+00 2.20339e-11 3.98670e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 4.785641357544250e-01 4.785641357043059e-01 5.01191e-11 1.44939e-10 2 1.527073815755243e+00 1.527073815729781e+00 2.54621e-11 1.83203e-09 * 3 8.754417260842875e-01 8.754417260902086e-01 5.92115e-12 3.29414e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 -1.172402602034758e+00 -1.172402602061302e+00 2.65443e-11 2.83682e-10 2 -2.559776770895334e+00 -2.559776770917346e+00 2.20117e-11 2.79989e-11 3 1.361804173231327e+00 1.361804173256706e+00 2.53790e-11 1.66678e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 4.839781142836506e+00 4.839781142824895e+00 1.16103e-11 7.50974e-10 2 1.662415474457727e+00 1.662415474479241e+00 2.15139e-11 2.12408e-10 3 3.611553417728769e+00 3.611553417676592e+00 5.21765e-11 3.74781e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 9.057639178674992e-01 9.057639178547601e-01 1.27391e-11 1.96927e-10 2 -2.891039306609166e-02 -2.891039307233480e-02 6.24314e-12 5.70088e-09 * 3 -4.666829104171926e-01 -4.666829104239282e-01 6.73567e-12 4.30589e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 -2.014525205961284e+00 -2.014525205983128e+00 2.18439e-11 1.01430e-08 * 2 -2.826930110191669e+00 -2.826930110148346e+00 4.33231e-11 3.25465e-10 3 1.622414347385283e-02 1.622414340438024e-02 6.94726e-11 4.47185e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -2.596069867967202e+00 -2.596069867974215e+00 7.01306e-12 5.20035e-10 2 -1.718330398362345e+00 -1.718330398304150e+00 5.81952e-11 4.37025e-10 3 3.271985242888227e+00 3.271985242923230e+00 3.50036e-11 1.75822e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 1.900951745253491e+00 1.900951745254287e+00 7.96030e-13 1.85635e-10 2 1.184840235371766e+00 1.184840235379435e+00 7.66898e-12 3.98340e-10 3 2.663599416096074e+00 2.663599416072099e+00 2.39750e-11 6.71627e-11 ----------------------------------------------------------------------------------------------------- 23 Al 1 -4.928266940090200e-01 -4.928266940041428e-01 4.87727e-12 1.61303e-10 2 8.951110210302153e-01 8.951110210268469e-01 3.36842e-12 3.93224e-11 3 -4.921408133642941e-01 -4.921408133658818e-01 1.58773e-12 1.26099e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.484387760987113e-01 -1.484387760925578e-01 6.15352e-12 7.16753e-09 * 2 5.726430172108646e-02 5.726430172022939e-02 8.57071e-13 3.72011e-10 3 -1.096612036816280e+00 -1.096612036826395e+00 1.01146e-11 5.48099e-11 ----------------------------------------------------------------------------------------------------- 25 Al 1 9.052315483548640e-01 9.052315484081139e-01 5.32500e-11 1.65814e-10 2 -9.730099891163796e-01 -9.730099890085404e-01 1.07839e-10 2.61119e-10 3 -1.592124527121461e+00 -1.592124527007499e+00 1.13962e-10 2.56009e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 1.286439393120429e+00 1.286439393114339e+00 6.09068e-12 2.23719e-10 2 -1.574258671031725e+00 -1.574258671026562e+00 5.16276e-12 4.52690e-10 3 9.253729990357993e-01 9.253729990531835e-01 1.73842e-11 2.56349e-10 ----------------------------------------------------------------------------------------------------- 27 Co 1 2.081475910313548e+00 2.081475910297677e+00 1.58717e-11 3.03189e-10 2 3.128461563415541e+00 3.128461563453952e+00 3.84111e-11 1.43144e-09 * 3 -3.454303761486437e-01 -3.454303761748311e-01 2.61873e-11 3.47222e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.467220138893550e-01 1.467220138908968e-01 1.54188e-12 4.67495e-10 2 1.039087297639471e+00 1.039087297597583e+00 4.18880e-11 1.57661e-10 3 7.857930632779596e-01 7.857930632714429e-01 6.51668e-12 7.40075e-11 ----------------------------------------------------------------------------------------------------- 29 Co 1 -4.981058831141260e+00 -4.981058831087499e+00 5.37606e-11 5.16634e-10 2 -5.657962937031621e+00 -5.657962937013143e+00 1.84777e-11 7.58309e-11 3 -1.296885681725473e+00 -1.296885681807189e+00 8.17155e-11 3.56065e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 5.120607197066933e+00 5.120607197081996e+00 1.50626e-11 1.71374e-11 2 9.981180062880384e+00 9.981180062861291e+00 1.90923e-11 2.84450e-10 3 -2.557192509504118e+00 -2.557192509661736e+00 1.57617e-10 3.85274e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 3.315771133878009e+00 3.315771133904883e+00 2.68732e-11 2.70841e-11 2 -7.187186919697838e+00 -7.187186919676949e+00 2.08882e-11 7.36922e-11 3 3.960427065317541e+00 3.960427065282334e+00 3.52069e-11 3.13622e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 -4.212734328681518e+00 -4.212734328646721e+00 3.47971e-11 4.68718e-11 2 2.687548154783310e+00 2.687548154786396e+00 3.08598e-12 4.04089e-10 3 1.673633902979490e+00 1.673633902978785e+00 7.05214e-13 1.28575e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 4.28205e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.10130e-08 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: B Comment: The letter grade B was assigned because the normalized error in the computation was 5.10130e-08 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.