!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_001 Supported species : Al Mg Zn 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 = 4.049999237060547 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 1.122766927031804e-01 1.122766926983856e-01 4.79482e-12 1.84725e-10 2 -1.600637297780180e-01 -1.600637297785783e-01 5.60246e-13 1.59786e-10 3 -2.554472444629946e-01 -2.554472444671537e-01 4.15906e-12 9.95172e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -1.616379005167678e+00 -1.616379005174251e+00 6.57296e-12 7.68634e-11 2 1.568673606638573e+00 1.568673606668903e+00 3.03295e-11 2.83786e-11 3 1.361529551215586e-01 1.361529551441715e-01 2.26129e-11 5.46772e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 6.902820835965428e-01 6.902820836023169e-01 5.77416e-12 1.33084e-10 2 1.528253889177934e-01 1.528253888830777e-01 3.47157e-11 2.59221e-09 * 3 -3.328106395439962e-01 -3.328106395613272e-01 1.73310e-11 1.42577e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 4.623858439800427e-01 4.623858439587522e-01 2.12906e-11 1.50741e-09 2 6.644773514516606e-01 6.644773514440161e-01 7.64455e-12 1.35041e-09 3 3.470521278343170e-01 3.470521278233420e-01 1.09750e-11 2.70733e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 1.003365411337067e+00 1.003365411316893e+00 2.01743e-11 3.72512e-10 2 -1.363753720000722e+00 -1.363753719987148e+00 1.35743e-11 1.16118e-10 3 3.961009844735353e-01 3.961009844565354e-01 1.69998e-11 4.93399e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -1.681696390913701e-01 -1.681696390435694e-01 4.78007e-11 1.44461e-10 2 3.367186901545725e-01 3.367186901361778e-01 1.83947e-11 2.86556e-10 3 2.690977593071890e-01 2.690977592624846e-01 4.47045e-11 9.42412e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 9.728135784786053e-01 9.728135785023562e-01 2.37509e-11 7.25560e-10 2 -1.595410996950528e+00 -1.595410996941006e+00 9.52216e-12 3.08805e-10 3 -2.023219940133648e+00 -2.023219940105973e+00 2.76748e-11 8.51107e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.302098940284502e+00 -1.302098940261294e+00 2.32074e-11 1.61204e-10 2 -7.209436397758720e-02 -7.209436396314774e-02 1.44395e-11 2.54517e-10 3 -3.836011400235981e-01 -3.836011399741449e-01 4.94533e-11 1.23521e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -6.264901885584302e-02 -6.264901881419416e-02 4.16489e-11 1.30511e-10 2 -7.847261768050864e-01 -7.847261767873951e-01 1.76913e-11 1.51806e-11 3 -5.023615295401069e-01 -5.023615295027858e-01 3.73211e-11 5.88364e-11 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.142509414127430e-01 -5.142509414113197e-01 1.42331e-12 2.77247e-10 2 6.071980315961936e-01 6.071980315876089e-01 8.58469e-12 5.30856e-10 3 -8.596310300587521e-01 -8.596310300445064e-01 1.42457e-11 1.79500e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -4.294082799446352e-01 -4.294082799800221e-01 3.53869e-11 3.29463e-10 2 -9.591689782674161e-01 -9.591689782520642e-01 1.53519e-11 2.09969e-09 * 3 1.007035038041810e+00 1.007035037922250e+00 1.19560e-10 5.09384e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 9.740511065804081e-02 9.740511064716235e-02 1.08785e-11 1.98913e-10 2 6.977752795671093e-01 6.977752795757395e-01 8.63021e-12 2.11164e-09 * 3 3.208972722001456e-01 3.208972722061988e-01 6.05327e-12 4.76934e-09 * ----------------------------------------------------------------------------------------------------- 13 Al 1 -7.665771849715439e-01 -7.665771849774360e-01 5.89206e-12 7.75646e-11 2 -1.407047867190544e+00 -1.407047867196227e+00 5.68212e-12 1.52075e-10 3 -2.283196935039105e+00 -2.283196935037387e+00 1.71774e-12 2.66141e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 2.444661202969193e-01 2.444661203043683e-01 7.44896e-12 3.59690e-11 2 7.258667827225919e-01 7.258667827414851e-01 1.88932e-11 1.43130e-11 3 -2.696443859571628e-01 -2.696443859785810e-01 2.14183e-11 4.70865e-09 * ----------------------------------------------------------------------------------------------------- 15 Al 1 1.979012751692124e+00 1.979012751652585e+00 3.95390e-11 2.02165e-10 2 -8.424182330058534e-01 -8.424182330131653e-01 7.31193e-12 2.67384e-10 3 8.992594636864648e-01 8.992594636398508e-01 4.66140e-11 4.60610e-11 ----------------------------------------------------------------------------------------------------- 16 Al 1 6.499669288805843e-01 6.499669288468587e-01 3.37256e-11 3.26558e-10 2 1.421803831185325e+00 1.421803831330307e+00 1.44982e-10 4.08009e-10 3 1.023050405116078e+00 1.023050405115045e+00 1.03229e-12 9.93765e-11 ----------------------------------------------------------------------------------------------------- 17 Al 1 -5.302696942230666e-01 -5.302696942393229e-01 1.62563e-11 1.06269e-10 2 -3.956919754310793e-01 -3.956919754107139e-01 2.03654e-11 2.35105e-11 3 -4.462063648084853e-01 -4.462063647706949e-01 3.77904e-11 5.03887e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 4.384886646206929e-01 4.384886646341013e-01 1.34084e-11 7.09268e-10 2 1.063488955353946e+00 1.063488955376012e+00 2.20655e-11 1.85787e-10 3 -1.499498138045910e-01 -1.499498138301539e-01 2.55630e-11 1.08073e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 6.699510345077976e-01 6.699510345085297e-01 7.32081e-13 3.46664e-11 2 -2.562895510071761e-01 -2.562895510297861e-01 2.26100e-11 6.00860e-11 3 4.506715880152257e-01 4.506715879904608e-01 2.47649e-11 1.10173e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 1.085283834755795e-01 1.085283834823489e-01 6.76934e-12 7.13679e-11 2 7.319429441041112e-01 7.319429441194909e-01 1.53797e-11 1.01534e-09 3 1.101685961909387e-01 1.101685961900602e-01 8.78547e-13 1.19288e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.351591106399685e+00 -1.351591106469841e+00 7.01557e-11 1.04299e-09 2 -1.980724837943949e-02 -1.980724836817086e-02 1.12686e-11 4.94053e-11 3 1.075896726695638e+00 1.075896726693185e+00 2.45337e-12 6.30167e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 3.456111845508295e-01 3.456111845595294e-01 8.69987e-12 7.38680e-11 2 1.570418422717205e+00 1.570418422736119e+00 1.89140e-11 1.05727e-11 3 1.648566271051078e+00 1.648566271073648e+00 2.25704e-11 1.10156e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -2.417978986279627e-01 -2.417978985588526e-01 6.91101e-11 1.88021e-10 2 2.513565540368793e-01 2.513565540185334e-01 1.83460e-11 1.15193e-10 3 -3.337793493539802e-01 -3.337793493110134e-01 4.29669e-11 5.95386e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 -3.194060160284960e-01 -3.194060160251291e-01 3.36686e-12 1.63529e-10 2 -1.586622234481497e-01 -1.586622234793045e-01 3.11548e-11 2.96573e-10 3 -4.803783314944554e-01 -4.803783314821192e-01 1.23362e-11 1.01229e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -1.405053060287076e-01 -1.405053059249760e-01 1.03732e-10 2.82671e-10 2 -8.426400377653878e-01 -8.426400377811458e-01 1.57581e-11 2.67364e-09 * 3 3.854282443845949e-01 3.854282443998809e-01 1.52861e-11 1.15906e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -9.883764063647579e-01 -9.883764063477968e-01 1.69611e-11 2.25485e-11 2 4.008208153404946e-01 4.008208153515398e-01 1.10452e-11 1.00419e-10 3 -8.487128514545470e-01 -8.487128513964525e-01 5.80945e-11 1.04831e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 7.918795804376679e-01 7.918795804376361e-01 3.18634e-14 1.77139e-09 * 2 -2.132358413482302e+00 -2.132358413437990e+00 4.43121e-11 1.11934e-10 3 3.184612314357293e-02 3.184612325223732e-02 1.08664e-10 3.81841e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -9.011392152275887e-01 -9.011392152397788e-01 1.21901e-11 1.34905e-10 2 1.011383307075034e+00 1.011383306982485e+00 9.25486e-11 4.15965e-09 * 3 -2.251704036065148e-01 -2.251704035889084e-01 1.76064e-11 7.30332e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -8.816680458973588e-01 -8.816680459228657e-01 2.55069e-11 1.39945e-09 2 -7.786500985234739e-01 -7.786500984878777e-01 3.55962e-11 2.80243e-10 3 -2.363428373660658e-01 -2.363428373505516e-01 1.55141e-11 3.45058e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -1.465905330168778e-01 -1.465905330407073e-01 2.38295e-11 1.29872e-10 2 3.788765837724943e-01 3.788765837628669e-01 9.62741e-12 2.02726e-10 3 1.090518528511254e-01 1.090518529328322e-01 8.17068e-11 1.04122e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 1.295753127474792e+00 1.295753127440410e+00 3.43812e-11 5.00330e-09 * 2 -7.973667698786315e-01 -7.973667699600263e-01 8.13948e-11 8.57130e-11 3 7.092305867574222e-01 7.092305867842833e-01 2.68611e-11 5.16903e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 4.986907348523513e-01 4.986907348617491e-01 9.39787e-12 1.05966e-10 2 9.825238392574100e-01 9.825238392423561e-01 1.50540e-11 3.63138e-10 3 7.109468017773093e-01 7.109468016649295e-01 1.12380e-10 2.29085e-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 = 27, direction = 3: |F_model - F_numer| error = ----------------------- = 3.41217e-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 = Mg | a0 = 4.51262092590332 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 -1.643449739182358e-01 -1.643449739180248e-01 2.10942e-13 8.10660e-12 2 2.342659260711592e-02 2.342659260638811e-02 7.27814e-13 3.18595e-11 3 -2.856165179529540e-01 -2.856165179577224e-01 4.76835e-12 1.78498e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 1.953278593868629e-01 1.953278593941313e-01 7.26841e-12 1.97687e-10 2 -5.925253672163431e-02 -5.925253671772879e-02 3.90552e-12 1.17855e-09 * 3 -3.111522545241756e-01 -3.111522545204068e-01 3.76876e-12 3.44436e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 6.330736395147496e-01 6.330736395167393e-01 1.98974e-12 1.07354e-10 2 -4.547430577619350e-01 -4.547430577506746e-01 1.12604e-11 3.96589e-11 3 3.552219964903703e-01 3.552219964781180e-01 1.22523e-11 6.42912e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -3.495574140761176e-01 -3.495574140773454e-01 1.22780e-12 7.61002e-11 2 5.243524342661520e-01 5.243524342659128e-01 2.39142e-13 2.94344e-10 3 3.477287553416490e-01 3.477287553499012e-01 8.25223e-12 1.22244e-10 ----------------------------------------------------------------------------------------------------- 5 Mg 1 8.950708190649454e-03 8.950708190417146e-03 2.32309e-13 2.46104e-12 2 1.027322174668692e-01 1.027322174654459e-01 1.42332e-12 1.72270e-11 3 5.117537959911073e-02 5.117537959764926e-02 1.46148e-12 2.64229e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 -2.620092938103923e-01 -2.620092938065471e-01 3.84520e-12 1.38460e-11 2 2.042237947241120e-01 2.042237947244349e-01 3.22964e-13 1.08986e-09 * 3 5.621437070333618e-02 5.621437070302249e-02 3.13694e-13 1.64324e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 3.430152849887410e-01 3.430152849870137e-01 1.72723e-12 2.64897e-11 2 -1.331080715115794e-01 -1.331080715117750e-01 1.95594e-13 2.52033e-11 3 -3.496986074836314e-01 -3.496986074807176e-01 2.91372e-12 2.73215e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 5.405590546571523e-01 5.405590546224402e-01 3.47120e-11 4.05469e-11 2 2.979641108560904e-01 2.979641108395457e-01 1.65447e-11 6.02311e-11 3 -2.249983629228245e-01 -2.249983629297949e-01 6.97034e-12 2.76329e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -3.225000021867482e-01 -3.225000021907284e-01 3.98015e-12 1.22948e-11 2 -1.247418743318379e+00 -1.247418743320182e+00 1.80300e-12 2.64750e-11 3 -7.819721816223765e-01 -7.819721816183329e-01 4.04354e-12 2.96939e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 5.799421679387989e-01 5.799421679446292e-01 5.83023e-12 3.07478e-11 2 2.373500652707256e-01 2.373500652705352e-01 1.90375e-13 4.31206e-11 3 -2.600350849156102e-02 -2.600350849777444e-02 6.21342e-12 3.17582e-11 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -8.072554391326530e-01 -8.072554391283938e-01 4.25915e-12 1.27400e-09 * 2 4.344303742602418e-01 4.344303742626367e-01 2.39486e-12 3.69567e-11 3 -1.057171471923285e+00 -1.057171471914641e+00 8.64420e-12 1.36322e-10 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -7.276317924413404e-02 -7.276317924442183e-02 2.87784e-13 1.87202e-11 2 8.890187761468238e-01 8.890187761294341e-01 1.73896e-11 2.54438e-10 3 1.081203414700284e+00 1.081203414717496e+00 1.72113e-11 8.87768e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -1.016349919288815e-01 -1.016349919178959e-01 1.09856e-11 3.33980e-11 2 -3.434514729283956e-01 -3.434514729333520e-01 4.95642e-12 3.04082e-11 3 3.629482562047140e-01 3.629482562052769e-01 5.62939e-13 1.32784e-09 * ----------------------------------------------------------------------------------------------------- 14 Mg 1 2.053485694500161e-01 2.053485694467014e-01 3.31468e-12 1.12496e-11 2 4.299146806160455e-02 4.299146806244465e-02 8.40099e-13 9.37468e-12 3 6.503609832138535e-02 6.503609832137641e-02 8.93730e-15 8.64734e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 -3.247459368514754e-01 -3.247459368454499e-01 6.02551e-12 5.73181e-11 2 2.029638818101936e-01 2.029638818108009e-01 6.07320e-13 1.32075e-11 3 -2.400546568054861e-01 -2.400546567993296e-01 6.15649e-12 2.76242e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 -4.978770452122567e-01 -4.978770452070942e-01 5.16248e-12 7.90284e-11 2 -3.666863643829727e-01 -3.666863643811412e-01 1.83153e-12 4.34077e-11 3 -4.450107398070484e-01 -4.450107397864609e-01 2.05874e-11 2.34203e-09 * ----------------------------------------------------------------------------------------------------- 17 Mg 1 -5.727731591345913e-01 -5.727731591394672e-01 4.87599e-12 3.80097e-11 2 6.021824943391273e-02 6.021824943348896e-02 4.23765e-13 2.15276e-11 3 -3.920661356664092e-01 -3.920661356583650e-01 8.04418e-12 7.27196e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -4.403063128066818e-01 -4.403063127690826e-01 3.75992e-11 1.01223e-10 2 -9.334574670136430e-01 -9.334574669868241e-01 2.68189e-11 7.21335e-11 3 -1.738941023205966e-01 -1.738941023015826e-01 1.90140e-11 3.62026e-11 ----------------------------------------------------------------------------------------------------- 19 Mg 1 6.860440381517214e-01 6.860440381500076e-01 1.71385e-12 3.89971e-11 2 1.145450604140664e-01 1.145450604218504e-01 7.78407e-12 4.38100e-11 3 4.433053534853362e-01 4.433053534871820e-01 1.84580e-12 1.03389e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -1.844178169409647e-01 -1.844178169397674e-01 1.19729e-12 6.09025e-10 * 2 -1.602445979396737e-01 -1.602445979360417e-01 3.63204e-12 9.95576e-10 * 3 3.151258983835150e-01 3.151258983767309e-01 6.78407e-12 8.48105e-11 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -1.085849330896696e+00 -1.085849330889621e+00 7.07456e-12 1.53378e-09 * 2 -4.079460986653891e-01 -4.079460986545160e-01 1.08731e-11 5.89004e-11 3 2.974191680541279e-01 2.974191680623524e-01 8.22448e-12 3.64840e-11 ----------------------------------------------------------------------------------------------------- 22 Mg 1 7.464540318877818e-01 7.464540318865720e-01 1.20981e-12 3.15579e-11 2 6.789018864852581e-01 6.789018865008758e-01 1.56177e-11 2.58318e-10 3 -6.463749939902692e-01 -6.463749939801369e-01 1.01323e-11 9.05992e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 7.356628101623967e-01 7.356628101622469e-01 1.49769e-13 1.57590e-10 2 -1.083213641044269e+00 -1.083213641081845e+00 3.75766e-11 9.51241e-11 3 5.029919556761488e-01 5.029919556904704e-01 1.43215e-11 5.70948e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -1.263371816335161e+00 -1.263371816330218e+00 4.94382e-12 4.18197e-11 2 7.740293715678361e-01 7.740293715593461e-01 8.48999e-12 3.36414e-11 3 4.184554057920383e-01 4.184554057817515e-01 1.02868e-11 7.83329e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -2.847411380862053e-01 -2.847411380769574e-01 9.24794e-12 8.95510e-11 2 -1.591298723865120e-01 -1.591298723948481e-01 8.33611e-12 1.01837e-10 3 -5.397858799219615e-01 -5.397858799361935e-01 1.42321e-11 1.07104e-10 ----------------------------------------------------------------------------------------------------- 26 Mg 1 1.601816552555974e-01 1.601816552477822e-01 7.81522e-12 5.13009e-11 2 1.539987841433104e-01 1.539987841404272e-01 2.88314e-12 4.75012e-10 * 3 4.664677599328310e-02 4.664677598371934e-02 9.56376e-12 8.11292e-11 ----------------------------------------------------------------------------------------------------- 27 Mg 1 5.142113191375282e-01 5.142113191503037e-01 1.27756e-11 1.93368e-10 2 -4.941233879468424e-01 -4.941233879379945e-01 8.84781e-12 2.14875e-11 3 3.858811452841407e-01 3.858811452852472e-01 1.10650e-12 4.41256e-10 * ----------------------------------------------------------------------------------------------------- 28 Mg 1 -2.601777487524499e-01 -2.601777487493578e-01 3.09203e-12 1.95687e-11 2 3.880991388204689e-01 3.880991388224999e-01 2.03099e-12 7.71739e-11 3 8.287511042452668e-02 8.287511042422097e-02 3.05714e-13 1.26608e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 1.511428035205159e+00 1.511428035189020e+00 1.61398e-11 5.16120e-11 2 9.681257561269272e-01 9.681257560758350e-01 5.10922e-11 3.74405e-11 3 6.649440312008652e-01 6.649440312004266e-01 4.38649e-13 3.47801e-11 ----------------------------------------------------------------------------------------------------- 30 Mg 1 4.042554255970477e-01 4.042554256032317e-01 6.18394e-12 1.40014e-11 2 -2.378856941052346e-01 -2.378856941061151e-01 8.80435e-13 2.51962e-11 3 3.144375689380823e-01 3.144375689637779e-01 2.56956e-11 1.04116e-10 ----------------------------------------------------------------------------------------------------- 31 Mg 1 1.856135498608605e-02 1.856135495363046e-02 3.24556e-11 1.26926e-10 2 -9.561437726586131e-02 -9.561437725615916e-02 9.70214e-12 7.20801e-11 3 -2.587424881277621e-01 -2.587424881189288e-01 8.83332e-12 3.49249e-10 * ----------------------------------------------------------------------------------------------------- 32 Mg 1 -2.886903551966437e-01 -2.886903551979287e-01 1.28508e-12 1.41901e-10 2 7.890342053061199e-02 7.890342053311407e-02 2.50208e-12 8.37839e-10 * 3 -5.906878303257198e-02 -5.906878305371076e-02 2.11388e-11 6.78560e-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 = 31, direction = 1: |F_model - F_numer| error = ----------------------- = 1.74856e-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 = Zn | a0 = 3.890186309814453 | (Configuration in file "config-Zn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zn 1 -1.677776335786665e-01 -1.677776335779893e-01 6.77181e-13 1.48783e-11 2 -1.184984378087268e+00 -1.184984378087355e+00 8.72635e-14 1.43110e-11 3 -1.204363050384239e+00 -1.204363050385427e+00 1.18794e-12 4.40652e-09 * ----------------------------------------------------------------------------------------------------- 2 Zn 1 3.699193469088053e+00 3.699193469123737e+00 3.56848e-11 1.31633e-10 2 -1.963099410380857e+00 -1.963099410382048e+00 1.19149e-12 3.22986e-10 3 -3.913330198697103e+00 -3.913330198693437e+00 3.66640e-12 2.23951e-10 ----------------------------------------------------------------------------------------------------- 3 Zn 1 -3.544331073887764e+00 -3.544331073987900e+00 1.00136e-10 1.22544e-10 2 -1.993745177956640e+00 -1.993745177940520e+00 1.61198e-11 5.97125e-11 3 -1.338724552290554e+00 -1.338724552242941e+00 4.76135e-11 2.33647e-10 ----------------------------------------------------------------------------------------------------- 4 Zn 1 -3.878626204649477e+00 -3.878626204662513e+00 1.30362e-11 4.32809e-11 2 5.563810208096311e-01 5.563810208098650e-01 2.33813e-13 2.00351e-11 3 4.246413067082499e+00 4.246413067098620e+00 1.61204e-11 3.28983e-08 * ----------------------------------------------------------------------------------------------------- 5 Zn 1 3.251004358602409e-01 3.251004358601269e-01 1.13964e-13 1.42185e-10 2 1.234295604348641e-01 1.234295604428076e-01 7.94348e-12 1.24226e-11 3 -7.377140912092953e-01 -7.377140911957911e-01 1.35042e-11 3.09840e-10 ----------------------------------------------------------------------------------------------------- 6 Zn 1 2.426202598259964e-01 2.426202598274778e-01 1.48148e-12 5.06914e-12 2 8.889275939140057e-01 8.889275939235655e-01 9.55980e-12 3.47675e-11 3 -7.572149844197055e-01 -7.572149844285091e-01 8.80362e-12 2.34541e-11 ----------------------------------------------------------------------------------------------------- 7 Zn 1 2.911549906348941e+00 2.911549906379936e+00 3.09957e-11 4.18758e-10 2 -3.338477297914576e+00 -3.338477297900663e+00 1.39124e-11 1.26222e-10 3 1.915459326411151e-01 1.915459326196860e-01 2.14292e-11 6.16869e-11 ----------------------------------------------------------------------------------------------------- 8 Zn 1 -7.467349258546191e+00 -7.467349258578252e+00 3.20606e-11 6.15240e-10 2 3.809397381004393e+00 3.809397380989533e+00 1.48601e-11 3.22774e-10 3 -5.569542913563636e+00 -5.569542913515650e+00 4.79856e-11 9.25162e-11 ----------------------------------------------------------------------------------------------------- 9 Zn 1 -8.056856115190811e-01 -8.056856115277579e-01 8.67673e-12 1.80772e-11 2 1.785256312166992e-01 1.785256312250195e-01 8.32032e-12 1.06473e-10 3 -4.775276663350543e-01 -4.775276663270583e-01 7.99599e-12 1.83973e-10 ----------------------------------------------------------------------------------------------------- 10 Zn 1 -6.809115213401184e+00 -6.809115213335016e+00 6.61684e-11 1.11126e-10 2 1.876132911824554e+00 1.876132911813521e+00 1.10330e-11 3.20376e-10 3 -5.476953765243769e+00 -5.476953765294455e+00 5.06866e-11 3.95004e-10 ----------------------------------------------------------------------------------------------------- 11 Zn 1 2.867264964639641e+00 2.867264964584814e+00 5.48273e-11 1.18118e-10 2 2.619819410095122e+00 2.619819409682548e+00 4.12574e-10 4.62749e-10 3 -5.026495148860670e+00 -5.026495149366378e+00 5.05707e-10 9.39991e-10 * ----------------------------------------------------------------------------------------------------- 12 Zn 1 -1.431784613078278e+00 -1.431784613086750e+00 8.47167e-12 3.77811e-11 2 2.021956274714350e+00 2.021956274718340e+00 3.99014e-12 1.27770e-10 3 -1.493216838846040e+00 -1.493216838847054e+00 1.01452e-12 1.39808e-11 ----------------------------------------------------------------------------------------------------- 13 Zn 1 2.196146309954125e+00 2.196146309960319e+00 6.19371e-12 1.18137e-10 2 -2.381683131120224e+00 -2.381683131137166e+00 1.69416e-11 7.39586e-11 3 -1.134379525407216e+00 -1.134379525414326e+00 7.10965e-12 4.87876e-11 ----------------------------------------------------------------------------------------------------- 14 Zn 1 -1.078775791610562e-01 -1.078775791615181e-01 4.61853e-13 2.86891e-11 2 -1.800471980486216e-01 -1.800471980514330e-01 2.81139e-12 1.75779e-12 3 1.043297101405613e-01 1.043297101390942e-01 1.46710e-12 9.21072e-12 ----------------------------------------------------------------------------------------------------- 15 Zn 1 1.193908329786386e-01 1.193908329722819e-01 6.35669e-12 1.07608e-10 2 1.364143221281722e+00 1.364143221081496e+00 2.00226e-10 3.77954e-10 3 -2.369402522077011e+00 -2.369402522124467e+00 4.74563e-11 2.58094e-10 ----------------------------------------------------------------------------------------------------- 16 Zn 1 6.153842505101947e+00 6.153842505069454e+00 3.24931e-11 3.14316e-10 2 1.952787648586667e+00 1.952787648596004e+00 9.33675e-12 3.14484e-11 3 6.344867928373315e+00 6.344867928306722e+00 6.65930e-11 4.67693e-10 ----------------------------------------------------------------------------------------------------- 17 Zn 1 -1.417111247785178e+00 -1.417111247784391e+00 7.87148e-13 7.42562e-12 2 -1.558783225157115e+00 -1.558783225159279e+00 2.16449e-12 3.45137e-10 3 -3.015644148104859e+00 -3.015644148105052e+00 1.92291e-13 1.04010e-08 * ----------------------------------------------------------------------------------------------------- 18 Zn 1 -1.721199995999612e+00 -1.721199995976749e+00 2.28626e-11 2.87868e-10 2 -3.968676150776651e+00 -3.968676151361746e+00 5.85094e-10 4.01506e-10 3 3.265615779903186e+00 3.265615780265020e+00 3.61835e-10 2.04340e-10 ----------------------------------------------------------------------------------------------------- 19 Zn 1 3.067676110530904e+00 3.067676110527592e+00 3.31246e-12 5.32583e-11 2 -8.787310864913467e-01 -8.787310864922038e-01 8.57092e-13 4.17446e-11 3 1.773921822438719e+00 1.773921822449860e+00 1.11409e-11 1.70246e-11 ----------------------------------------------------------------------------------------------------- 20 Zn 1 -1.698957964959358e+00 -1.698957964961430e+00 2.07168e-12 8.31988e-11 2 2.277357722691820e+00 2.277357722698007e+00 6.18661e-12 2.60658e-11 3 1.268736702950275e+00 1.268736702954724e+00 4.44889e-12 1.03196e-10 ----------------------------------------------------------------------------------------------------- 21 Zn 1 1.187931916958001e+00 1.187931916953197e+00 4.80460e-12 3.61284e-11 2 -9.903075629529409e-01 -9.903075629411401e-01 1.18008e-11 1.25044e-10 3 2.045152945989445e+00 2.045152945992072e+00 2.62634e-12 4.25802e-11 ----------------------------------------------------------------------------------------------------- 22 Zn 1 7.328367904496567e+00 7.328367904691974e+00 1.95407e-10 1.69919e-10 2 -1.375837348199505e+00 -1.375837347861518e+00 3.37987e-10 2.04194e-10 3 7.416185813483339e+00 7.416185813528164e+00 4.48246e-11 4.11823e-09 * ----------------------------------------------------------------------------------------------------- 23 Zn 1 4.107828814033965e-01 4.107828813976354e-01 5.76117e-12 5.66541e-12 2 -3.942021776353368e-01 -3.942021776374340e-01 2.09716e-12 1.52495e-11 3 -1.009637810630738e-01 -1.009637810630770e-01 3.17801e-15 1.88143e-10 ----------------------------------------------------------------------------------------------------- 24 Zn 1 -5.090211108051862e-01 -5.090211107658371e-01 3.93491e-11 3.91018e-11 2 6.671755501012001e-01 6.671755500959154e-01 5.28466e-12 1.68788e-11 3 4.733648259077779e-02 4.733648253052494e-02 6.02528e-11 1.64202e-10 ----------------------------------------------------------------------------------------------------- 25 Zn 1 -4.211336539119298e+00 -4.211336539064880e+00 5.44178e-11 1.63652e-10 2 -1.871065855303275e+00 -1.871065855332171e+00 2.88962e-11 2.39995e-10 3 3.049385952769867e+00 3.049385952787316e+00 1.74496e-11 7.46772e-11 ----------------------------------------------------------------------------------------------------- 26 Zn 1 2.976148412177870e+00 2.976148412156959e+00 2.09104e-11 1.59196e-10 2 9.643586159387215e-01 9.643586159597932e-01 2.10717e-11 1.63860e-10 3 -1.813756759390444e-01 -1.813756759397255e-01 6.81066e-13 9.99577e-11 ----------------------------------------------------------------------------------------------------- 27 Zn 1 1.287552890675868e+00 1.287552890675101e+00 7.67164e-13 1.45726e-08 * 2 -1.494100815040571e+00 -1.494100815066626e+00 2.60556e-11 2.35871e-10 3 5.211722145379567e-01 5.211722145612147e-01 2.32580e-11 2.01936e-10 ----------------------------------------------------------------------------------------------------- 28 Zn 1 -1.643530035883074e+00 -1.643530035886139e+00 3.06466e-12 9.64105e-09 * 2 1.181860192589679e+00 1.181860192591647e+00 1.96776e-12 4.64233e-11 3 9.147232663970517e-01 9.147232663969026e-01 1.49103e-13 8.17983e-11 ----------------------------------------------------------------------------------------------------- 29 Zn 1 1.168790933081217e+00 1.168790933081953e+00 7.36522e-13 3.16548e-10 2 2.940722285127324e+00 2.940722285128308e+00 9.84546e-13 9.02496e-11 3 1.712044325790526e+00 1.712044325807915e+00 1.73888e-11 1.27105e-10 ----------------------------------------------------------------------------------------------------- 30 Zn 1 -3.610103498423894e-01 -3.610103498309992e-01 1.13903e-11 5.82928e-12 2 -1.342166011266723e-01 -1.342166011282886e-01 1.61632e-12 6.66261e-12 3 3.925381214209627e-01 3.925381214190630e-01 1.89965e-12 2.95505e-11 ----------------------------------------------------------------------------------------------------- 31 Zn 1 -2.662917075552662e-01 -2.662917075553209e-01 5.47340e-14 2.36177e-11 2 2.451620263182923e-01 2.451620263171310e-01 1.16121e-12 1.36746e-11 3 -4.443184964938031e-01 -4.443184965054305e-01 1.16274e-11 1.40108e-09 * ----------------------------------------------------------------------------------------------------- 32 Zn 1 9.864640664965604e-02 9.864640664738773e-02 2.26831e-12 3.36638e-11 2 3.982036954255566e-02 3.982036953914705e-02 3.40861e-12 3.17300e-11 3 -5.280270757452071e-02 -5.280270756467852e-02 9.84218e-12 3.55050e-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 = 24, direction = 3: |F_model - F_numer| error = ----------------------- = 1.27286e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Al Mg Zn | a0 = 4.140808496628231 | (Configuration in file "config-AlMgZn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zn 1 5.539584651041842e-01 5.539584651054634e-01 1.27920e-12 1.11986e-11 2 -3.651640365462630e-01 -3.651640365393000e-01 6.96304e-12 2.73587e-11 3 1.164553218305118e-01 1.164553218284419e-01 2.06996e-12 1.44105e-11 ----------------------------------------------------------------------------------------------------- 2 Zn 1 3.486022317300195e-01 3.486022317293475e-01 6.72074e-13 6.64325e-09 * 2 8.797160779544548e-01 8.797160779595931e-01 5.13822e-12 3.43691e-10 3 -1.989183998348492e+00 -1.989183998317796e+00 3.06961e-11 1.13987e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.226369388941645e+00 1.226369388978154e+00 3.65092e-11 2.76140e-10 2 -2.683684487839058e+00 -2.683684487833819e+00 5.23936e-12 3.08660e-11 3 -3.713651177563169e-01 -3.713651179142793e-01 1.57962e-10 1.09428e-09 ----------------------------------------------------------------------------------------------------- 4 Mg 1 4.923619713745989e-01 4.923619713957021e-01 2.11032e-11 6.80890e-11 2 -2.999231313022779e-01 -2.999231313018902e-01 3.87690e-13 3.21111e-11 3 1.446871455813843e+00 1.446871455816151e+00 2.30749e-12 2.43781e-09 * ----------------------------------------------------------------------------------------------------- 5 Al 1 -1.262109552400973e+00 -1.262109552750672e+00 3.49699e-10 8.86523e-10 2 -5.582707971701930e-01 -5.582707971591742e-01 1.10189e-11 1.00864e-09 3 -5.322131630303578e-01 -5.322131630785579e-01 4.82001e-11 3.78944e-10 ----------------------------------------------------------------------------------------------------- 6 Zn 1 1.515890699089439e-01 1.515890698871614e-01 2.17826e-11 8.11544e-11 2 4.983168257543928e-01 4.983168257532185e-01 1.17434e-12 1.81708e-10 3 1.179051560924147e-01 1.179051561008748e-01 8.46004e-12 2.69285e-11 ----------------------------------------------------------------------------------------------------- 7 Zn 1 5.996114934900646e-01 5.996114934816718e-01 8.39284e-12 5.88503e-11 2 -2.246273914825520e-01 -2.246273914869728e-01 4.42077e-12 2.11635e-10 3 2.877312743415743e-01 2.877312743548991e-01 1.33249e-11 4.01521e-10 ----------------------------------------------------------------------------------------------------- 8 Mg 1 5.810008719443166e-01 5.810008719506210e-01 6.30440e-12 1.85690e-10 2 2.168993692886552e+00 2.168993692870326e+00 1.62261e-11 2.53806e-09 * 3 1.931783908269019e+00 1.931783908271560e+00 2.54019e-12 3.29762e-09 * ----------------------------------------------------------------------------------------------------- 9 Al 1 -4.569865179003125e-01 -4.569865179013411e-01 1.02868e-12 2.14321e-10 2 7.540976928007791e-01 7.540976927955978e-01 5.18130e-12 4.67540e-11 3 4.026652469939564e-01 4.026652470229853e-01 2.90289e-11 4.78211e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -1.281132894581912e+00 -1.281132894586907e+00 4.99445e-12 7.42417e-11 2 1.578364827966557e+00 1.578364827974465e+00 7.90767e-12 3.30185e-11 3 -1.960995212408540e-01 -1.960995212476437e-01 6.78965e-12 1.64255e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 -8.557216146205930e-01 -8.557216146305981e-01 1.00051e-11 5.81483e-11 2 -3.081187652234034e-01 -3.081187652183444e-01 5.05901e-12 6.98458e-11 3 1.025363563504567e+00 1.025363563497200e+00 7.36655e-12 4.18825e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -2.456388246495803e-01 -2.456388246467762e-01 2.80401e-12 3.89827e-11 2 -1.118306473139564e+00 -1.118306473085803e+00 5.37608e-11 3.61964e-10 3 1.110672326268226e-01 1.110672326141010e-01 1.27216e-11 1.50788e-09 * ----------------------------------------------------------------------------------------------------- 13 Mg 1 1.232465791853226e+00 1.232465791854923e+00 1.69686e-12 8.84952e-11 2 -1.736943493926640e+00 -1.736943493920763e+00 5.87752e-12 2.08156e-10 3 -5.980095081126761e-01 -5.980095081178014e-01 5.12534e-12 4.09839e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 3.090194804047824e-01 3.090194804105805e-01 5.79808e-12 1.36119e-11 2 2.147310749214234e-01 2.147310749396419e-01 1.82185e-11 1.89807e-07 * 3 -1.484011881932436e-01 -1.484011881951760e-01 1.93234e-12 1.27670e-07 * ----------------------------------------------------------------------------------------------------- 15 Zn 1 1.473691549827845e+00 1.473691549843109e+00 1.52642e-11 2.16468e-10 2 -3.975277664448217e-01 -3.975277664003359e-01 4.44858e-11 1.13770e-09 3 -1.043107526865451e+00 -1.043107526864232e+00 1.21947e-12 1.07492e-12 ----------------------------------------------------------------------------------------------------- 16 Al 1 -5.222331545124583e-01 -5.222331545302872e-01 1.78288e-11 4.19261e-10 2 2.975378664575826e-01 2.975378664669173e-01 9.33476e-12 9.60145e-11 3 3.309937684908922e-02 3.309937683933680e-02 9.75242e-12 2.07788e-10 ----------------------------------------------------------------------------------------------------- 17 Zn 1 -9.001826634213671e-01 -9.001826634297215e-01 8.35443e-12 5.81604e-11 2 1.142640897756349e+00 1.142640897763856e+00 7.50688e-12 3.82668e-10 3 -5.776782002038378e-03 -5.776781998337632e-03 3.70075e-12 2.27513e-11 ----------------------------------------------------------------------------------------------------- 18 Zn 1 -1.917626694679041e+00 -1.917626694682380e+00 3.33866e-12 8.21105e-11 2 1.487909342057853e+00 1.487909342139190e+00 8.13369e-11 2.20095e-10 3 -5.532432793648115e-02 -5.532432794034957e-02 3.86842e-12 1.81202e-11 ----------------------------------------------------------------------------------------------------- 19 Al 1 3.244577703440420e-01 3.244577703469931e-01 2.95108e-12 5.79726e-11 2 -6.266566463819842e-02 -6.266566465326935e-02 1.50709e-11 7.48194e-11 3 -5.394229622052878e-02 -5.394229622685878e-02 6.33000e-12 6.47875e-11 ----------------------------------------------------------------------------------------------------- 20 Al 1 -3.365831944368727e-01 -3.365831944362236e-01 6.49036e-13 6.86650e-11 2 -1.628321015481489e+00 -1.628321015485275e+00 3.78519e-12 8.31605e-10 3 3.150579715314666e-02 3.150579714397349e-02 9.17317e-12 4.00506e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -5.687915381612212e-01 -5.687915382096967e-01 4.84756e-11 4.07570e-10 2 -6.295953351945397e-01 -6.295953351829088e-01 1.16309e-11 2.97584e-10 3 -5.240757995307325e-02 -5.240757999069929e-02 3.76260e-11 3.32711e-10 ----------------------------------------------------------------------------------------------------- 22 Zn 1 3.225944049111128e-01 3.225944049633888e-01 5.22760e-11 3.50344e-11 2 -4.863535760349913e-01 -4.863535760060162e-01 2.89751e-11 1.28726e-10 3 -6.066143753314506e-01 -6.066143753356809e-01 4.23028e-12 4.65605e-10 ----------------------------------------------------------------------------------------------------- 23 Mg 1 2.193549894053377e-01 2.193549894058206e-01 4.82919e-13 9.13352e-11 2 -4.595572589818987e-01 -4.595572589806985e-01 1.20021e-12 7.62524e-11 3 -1.073036396121100e-01 -1.073036396114045e-01 7.05463e-13 9.21823e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 3.088079047644143e-01 3.088079047593738e-01 5.04047e-12 9.52219e-11 2 -5.633820846890063e-01 -5.633820846794612e-01 9.54514e-12 1.37245e-10 3 2.387662308271529e+00 2.387662308261258e+00 1.02718e-11 6.69074e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -3.979766239092785e-01 -3.979766239093275e-01 4.89608e-14 3.86037e-10 2 3.155987862109293e-01 3.155987862119035e-01 9.74165e-13 1.76520e-09 * 3 -2.544568748685686e+00 -2.544568748703438e+00 1.77520e-11 3.36019e-10 ----------------------------------------------------------------------------------------------------- 26 Zn 1 1.113387560025727e+00 1.113387560027474e+00 1.74660e-12 6.42293e-10 2 4.909931728521393e-01 4.909931728669968e-01 1.48576e-11 3.76589e-11 3 3.629204340250431e-01 3.629204339689155e-01 5.61275e-11 1.15635e-10 ----------------------------------------------------------------------------------------------------- 27 Zn 1 1.326835415404760e+00 1.326835415450036e+00 4.52758e-11 9.57598e-11 2 1.492159446587719e+00 1.492159446584340e+00 3.37907e-12 1.21757e-10 3 5.390209633160966e-01 5.390209633027637e-01 1.33329e-11 1.30286e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -6.588008551987563e-01 -6.588008551879984e-01 1.07580e-11 5.78280e-11 2 5.102826885681768e-01 5.102826885647733e-01 3.40350e-12 6.80813e-11 3 1.159080953593239e+00 1.159080953601673e+00 8.43348e-12 3.68651e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.249278132893251e+00 -2.249278132880242e+00 1.30083e-11 4.95515e-10 2 -2.351143410478529e+00 -2.351143410515807e+00 3.72777e-11 3.54240e-10 3 -4.151674174573659e+00 -4.151674174601484e+00 2.78249e-11 4.86031e-09 * ----------------------------------------------------------------------------------------------------- 30 Mg 1 8.883797032048217e-01 8.883797031905528e-01 1.42689e-11 2.10573e-11 2 9.294420769357190e-01 9.294420769425843e-01 6.86529e-12 8.30974e-11 3 -4.064593767336966e-01 -4.064593767879243e-01 5.42277e-11 4.55547e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 1.410896475696217e+00 1.410896475707258e+00 1.10407e-11 1.58627e-10 2 -1.222656771767027e-02 -1.222656773213101e-02 1.44607e-11 1.08027e-10 3 1.758312969162266e+00 1.758312969157180e+00 5.08615e-12 6.23401e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -1.230322276970442e+00 -1.230322276944688e+00 2.57534e-11 1.82411e-10 2 1.125026786580468e+00 1.125026786596168e+00 1.57001e-11 1.35713e-10 3 1.151005362752997e+00 1.151005362746420e+00 6.57652e-12 4.39453e-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 = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 1.18273e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.41217e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 3.41217e-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.