Model Extended KIM ID = === Verification check vc-forces-numerical-derivative start (2021-04-11 16:33:19) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 4.79489e-12 1.84725e-10 2 -1.600637297780180e-01 -1.600637297785783e-01 5.60302e-13 1.59786e-10 3 -2.554472444629946e-01 -2.554472444671535e-01 4.15890e-12 9.95172e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -1.616379005167678e+00 -1.616379005174250e+00 6.57208e-12 7.68627e-11 2 1.568673606638573e+00 1.568673606668902e+00 3.03286e-11 2.83784e-11 3 1.361529551215586e-01 1.361529551441714e-01 2.26128e-11 5.46772e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 6.902820835965428e-01 6.902820836023161e-01 5.77338e-12 1.33084e-10 2 1.528253889177934e-01 1.528253888830778e-01 3.47156e-11 2.59221e-09 * 3 -3.328106395439962e-01 -3.328106395613271e-01 1.73309e-11 1.42578e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 4.623858439800427e-01 4.623858439587524e-01 2.12904e-11 1.50741e-09 2 6.644773514516606e-01 6.644773514440163e-01 7.64433e-12 1.35041e-09 3 3.470521278343170e-01 3.470521278233418e-01 1.09753e-11 2.70734e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 1.003365411337067e+00 1.003365411316892e+00 2.01750e-11 3.72512e-10 2 -1.363753720000722e+00 -1.363753719987147e+00 1.35754e-11 1.16119e-10 3 3.961009844735353e-01 3.961009844565351e-01 1.70002e-11 4.93398e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -1.681696390913701e-01 -1.681696390435693e-01 4.78008e-11 1.44461e-10 2 3.367186901545725e-01 3.367186901361776e-01 1.83949e-11 2.86556e-10 3 2.690977593071890e-01 2.690977592624845e-01 4.47046e-11 9.42411e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 9.728135784786053e-01 9.728135785023555e-01 2.37502e-11 7.25560e-10 2 -1.595410996950528e+00 -1.595410996941005e+00 9.52327e-12 3.08806e-10 3 -2.023219940133648e+00 -2.023219940105971e+00 2.76765e-11 8.51109e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.302098940284502e+00 -1.302098940261293e+00 2.32085e-11 1.61203e-10 2 -7.209436397758720e-02 -7.209436396314770e-02 1.44395e-11 2.54517e-10 3 -3.836011400235981e-01 -3.836011399741447e-01 4.94534e-11 1.23521e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -6.264901885584302e-02 -6.264901881419412e-02 4.16489e-11 1.30511e-10 2 -7.847261768050864e-01 -7.847261767873945e-01 1.76918e-11 1.51806e-11 3 -5.023615295401069e-01 -5.023615295027855e-01 3.73215e-11 5.88364e-11 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.142509414127430e-01 -5.142509414113193e-01 1.42364e-12 2.77247e-10 2 6.071980315961936e-01 6.071980315876087e-01 8.58491e-12 5.30855e-10 3 -8.596310300587521e-01 -8.596310300445057e-01 1.42464e-11 1.79499e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -4.294082799446352e-01 -4.294082799800218e-01 3.53866e-11 3.29463e-10 2 -9.591689782674161e-01 -9.591689782520635e-01 1.53526e-11 2.09969e-09 * 3 1.007035038041810e+00 1.007035037922250e+00 1.19560e-10 5.09384e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 9.740511065804081e-02 9.740511064716230e-02 1.08785e-11 1.98913e-10 2 6.977752795671093e-01 6.977752795757390e-01 8.62976e-12 2.11164e-09 * 3 3.208972722001456e-01 3.208972722061990e-01 6.05338e-12 4.76934e-09 * ----------------------------------------------------------------------------------------------------- 13 Al 1 -7.665771849715439e-01 -7.665771849774355e-01 5.89162e-12 7.75645e-11 2 -1.407047867190544e+00 -1.407047867196225e+00 5.68101e-12 1.52076e-10 3 -2.283196935039105e+00 -2.283196935037386e+00 1.71907e-12 2.66141e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 2.444661202969193e-01 2.444661203043681e-01 7.44882e-12 3.59690e-11 2 7.258667827225919e-01 7.258667827414845e-01 1.88927e-11 1.43134e-11 3 -2.696443859571628e-01 -2.696443859785811e-01 2.14184e-11 4.70865e-09 * ----------------------------------------------------------------------------------------------------- 15 Al 1 1.979012751692124e+00 1.979012751652584e+00 3.95404e-11 2.02165e-10 2 -8.424182330058534e-01 -8.424182330131648e-01 7.31137e-12 2.67384e-10 3 8.992594636864648e-01 8.992594636398502e-01 4.66146e-11 4.60610e-11 ----------------------------------------------------------------------------------------------------- 16 Al 1 6.499669288805843e-01 6.499669288468582e-01 3.37260e-11 3.26558e-10 2 1.421803831185325e+00 1.421803831330306e+00 1.44981e-10 4.08009e-10 3 1.023050405116078e+00 1.023050405115045e+00 1.03295e-12 9.93765e-11 ----------------------------------------------------------------------------------------------------- 17 Al 1 -5.302696942230666e-01 -5.302696942393228e-01 1.62562e-11 1.06269e-10 2 -3.956919754310793e-01 -3.956919754107134e-01 2.03659e-11 2.35107e-11 3 -4.462063648084853e-01 -4.462063647706946e-01 3.77907e-11 5.03887e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 4.384886646206929e-01 4.384886646341015e-01 1.34086e-11 7.09268e-10 2 1.063488955353946e+00 1.063488955376027e+00 2.20808e-11 1.85770e-10 3 -1.499498138045910e-01 -1.499498138301537e-01 2.55627e-11 1.08072e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 6.699510345077976e-01 6.699510345085293e-01 7.31748e-13 3.46658e-11 2 -2.562895510071761e-01 -2.562895510297860e-01 2.26099e-11 6.00860e-11 3 4.506715880152257e-01 4.506715879904605e-01 2.47651e-11 1.10173e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 1.085283834755795e-01 1.085283834823488e-01 6.76925e-12 7.13679e-11 2 7.319429441041112e-01 7.319429441194913e-01 1.53801e-11 1.01534e-09 3 1.101685961909387e-01 1.101685961900603e-01 8.78492e-13 1.19288e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.351591106399685e+00 -1.351591106469840e+00 7.01543e-11 1.04299e-09 2 -1.980724837943949e-02 -1.980724836817085e-02 1.12686e-11 4.94053e-11 3 1.075896726695638e+00 1.075896726693184e+00 2.45426e-12 6.30167e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 3.456111845508295e-01 3.456111845595286e-01 8.69910e-12 7.38675e-11 2 1.570418422717205e+00 1.570418422736118e+00 1.89129e-11 1.05711e-11 3 1.648566271051078e+00 1.648566271073647e+00 2.25693e-11 1.10157e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -2.417978986279627e-01 -2.417978985588524e-01 6.91103e-11 1.88022e-10 2 2.513565540368793e-01 2.513565540185332e-01 1.83462e-11 1.15193e-10 3 -3.337793493539802e-01 -3.337793493110133e-01 4.29670e-11 5.95387e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 -3.194060160284960e-01 -3.194060160251290e-01 3.36697e-12 1.63529e-10 2 -1.586622234481497e-01 -1.586622234793044e-01 3.11546e-11 2.96573e-10 3 -4.803783314944554e-01 -4.803783314821188e-01 1.23365e-11 1.01229e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -1.405053060287076e-01 -1.405053059249758e-01 1.03732e-10 2.82671e-10 2 -8.426400377653878e-01 -8.426400377811463e-01 1.57585e-11 2.67364e-09 * 3 3.854282443845949e-01 3.854282443998807e-01 1.52858e-11 1.15906e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -9.883764063647579e-01 -9.883764063477961e-01 1.69618e-11 2.25485e-11 2 4.008208153404946e-01 4.008208153515396e-01 1.10449e-11 1.00418e-10 3 -8.487128514545470e-01 -8.487128513964518e-01 5.80952e-11 1.04832e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 7.918795804376679e-01 7.918795804376363e-01 3.16414e-14 1.77139e-09 * 2 -2.132358413482302e+00 -2.132358413437987e+00 4.43143e-11 1.11932e-10 3 3.184612314357293e-02 3.184612325223730e-02 1.08664e-10 3.81841e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -9.011392152275887e-01 -9.011392152397782e-01 1.21896e-11 1.34905e-10 2 1.011383307075034e+00 1.011383306982486e+00 9.25482e-11 4.15965e-09 * 3 -2.251704036065148e-01 -2.251704035889082e-01 1.76065e-11 7.30333e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -8.816680458973588e-01 -8.816680459228652e-01 2.55064e-11 1.39945e-09 2 -7.786500985234739e-01 -7.786500984878771e-01 3.55967e-11 2.80244e-10 3 -2.363428373660658e-01 -2.363428373505515e-01 1.55143e-11 3.45058e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -1.465905330168778e-01 -1.465905330407072e-01 2.38293e-11 1.29872e-10 2 3.788765837724943e-01 3.788765837628666e-01 9.62774e-12 2.02726e-10 3 1.090518528511254e-01 1.090518529328321e-01 8.17067e-11 1.04122e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 1.295753127474792e+00 1.295753127440411e+00 3.43805e-11 5.00330e-09 * 2 -7.973667698786315e-01 -7.973667699600255e-01 8.13940e-11 8.57132e-11 3 7.092305867574222e-01 7.092305867842802e-01 2.68580e-11 5.16933e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 4.986907348523513e-01 4.986907348617488e-01 9.39754e-12 1.05966e-10 2 9.825238392574100e-01 9.825238392423554e-01 1.50546e-11 3.63138e-10 3 7.109468017773093e-01 7.109468016649284e-01 1.12381e-10 2.29086e-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 -1.643449739180247e-01 2.11081e-13 8.10674e-12 2 2.342659260711592e-02 2.342659260638810e-02 7.27824e-13 3.18595e-11 3 -2.856165179529540e-01 -2.856165179577222e-01 4.76819e-12 1.78498e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 1.953278593868629e-01 1.953278593941312e-01 7.26827e-12 1.97687e-10 2 -5.925253672163431e-02 -5.925253671772882e-02 3.90549e-12 1.17855e-09 * 3 -3.111522545241756e-01 -3.111522545204065e-01 3.76910e-12 3.44431e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 6.330736395147496e-01 6.330736395102050e-01 4.54459e-12 6.78362e-11 2 -4.547430577619351e-01 -4.547430577506742e-01 1.12609e-11 3.96589e-11 3 3.552219964903703e-01 3.552219964781178e-01 1.22525e-11 6.42912e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -3.495574140761176e-01 -3.495574140773451e-01 1.22757e-12 7.61004e-11 2 5.243524342661520e-01 5.243524342659126e-01 2.39364e-13 2.94344e-10 3 3.477287553416490e-01 3.477287553499010e-01 8.25201e-12 1.22244e-10 ----------------------------------------------------------------------------------------------------- 5 Mg 1 8.950708190649454e-03 8.950708190417140e-03 2.32314e-13 2.46104e-12 2 1.027322174668692e-01 1.027322174654458e-01 1.42339e-12 1.72270e-11 3 5.117537959911073e-02 5.117537959764921e-02 1.46153e-12 2.64229e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 -2.620092938103923e-01 -2.620092938065469e-01 3.84537e-12 1.38458e-11 2 2.042237947241120e-01 2.042237947244350e-01 3.23047e-13 1.08986e-09 * 3 5.621437070333618e-02 5.621437070302245e-02 3.13728e-13 1.64324e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 3.430152849887410e-01 3.430152849870136e-01 1.72740e-12 2.64898e-11 2 -1.331080715115794e-01 -1.331080715117750e-01 1.95510e-13 2.52035e-11 3 -3.496986074836314e-01 -3.496986074807174e-01 2.91395e-12 2.73218e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 5.405590546571523e-01 5.405590546224397e-01 3.47126e-11 4.05469e-11 2 2.979641108560904e-01 2.979641108395453e-01 1.65452e-11 6.02312e-11 3 -2.249983629228246e-01 -2.249983629297948e-01 6.97020e-12 2.76327e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -3.225000021867482e-01 -3.225000021907278e-01 3.97954e-12 1.22944e-11 2 -1.247418743318379e+00 -1.247418743320182e+00 1.80278e-12 2.64759e-11 3 -7.819721816223765e-01 -7.819721816183324e-01 4.04410e-12 2.96937e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 5.799421679387989e-01 5.799421679446287e-01 5.82978e-12 3.07477e-11 2 2.373500652707256e-01 2.373500652705351e-01 1.90514e-13 4.31205e-11 3 -2.600350849156102e-02 -2.600350849777442e-02 6.21340e-12 3.17582e-11 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -8.072554391326530e-01 -8.072554391283943e-01 4.25870e-12 1.27400e-09 * 2 4.344303742602418e-01 4.344303742626364e-01 2.39458e-12 3.69565e-11 3 -1.057171471923285e+00 -1.057171471914641e+00 8.64486e-12 1.36320e-10 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -7.276317924413404e-02 -7.276317924442176e-02 2.87714e-13 1.87202e-11 2 8.890187761468238e-01 8.890187761294335e-01 1.73903e-11 2.54438e-10 3 1.081203414700284e+00 1.081203414717495e+00 1.72111e-11 8.87754e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -1.016349919288815e-01 -1.016349919178958e-01 1.09857e-11 3.33980e-11 2 -3.434514729283956e-01 -3.434514729333518e-01 4.95620e-12 3.04080e-11 3 3.629482562047140e-01 3.629482562052771e-01 5.63105e-13 1.32784e-09 * ----------------------------------------------------------------------------------------------------- 14 Mg 1 2.053485694500161e-01 2.053485694467013e-01 3.31479e-12 1.12497e-11 2 4.299146806160455e-02 4.299146806244462e-02 8.40071e-13 9.37467e-12 3 6.503609832138535e-02 6.503609832137641e-02 8.93730e-15 8.64733e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 -3.247459368514754e-01 -3.247459368454497e-01 6.02568e-12 5.73180e-11 2 2.029638818101936e-01 2.029638818108008e-01 6.07181e-13 1.32075e-11 3 -2.400546568054861e-01 -2.400546567993294e-01 6.15663e-12 2.76240e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 -4.978770452122567e-01 -4.978770452070939e-01 5.16281e-12 7.90284e-11 2 -3.666863643829727e-01 -3.666863643811409e-01 1.83176e-12 4.34079e-11 3 -4.450107398070484e-01 -4.450107397864612e-01 2.05872e-11 2.34203e-09 * ----------------------------------------------------------------------------------------------------- 17 Mg 1 -5.727731591345913e-01 -5.727731591394668e-01 4.87554e-12 3.80093e-11 2 6.021824943391277e-02 6.021824943348891e-02 4.23855e-13 2.15276e-11 3 -3.920661356664092e-01 -3.920661356583647e-01 8.04451e-12 7.27194e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -4.403063128066819e-01 -4.403063127690823e-01 3.75996e-11 1.01224e-10 2 -9.334574670136430e-01 -9.334574669868235e-01 2.68194e-11 7.21332e-11 3 -1.738941023205965e-01 -1.738941023015826e-01 1.90140e-11 3.62025e-11 ----------------------------------------------------------------------------------------------------- 19 Mg 1 6.860440381517214e-01 6.860440381500071e-01 1.71430e-12 3.89971e-11 2 1.145450604140664e-01 1.145450604218504e-01 7.78402e-12 4.38099e-11 3 4.433053534853362e-01 4.433053534871817e-01 1.84552e-12 1.03390e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -1.844178169409647e-01 -1.844178169397675e-01 1.19718e-12 6.09025e-10 * 2 -1.602445979396737e-01 -1.602445979360417e-01 3.63198e-12 9.95576e-10 * 3 3.151258983835150e-01 3.151258983763384e-01 7.17659e-12 9.18193e-11 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -1.085849330896696e+00 -1.085849330889622e+00 7.07367e-12 1.53378e-09 * 2 -4.079460986653891e-01 -4.079460986545158e-01 1.08734e-11 5.89005e-11 3 2.974191680541279e-01 2.974191680623522e-01 8.22431e-12 3.64843e-11 ----------------------------------------------------------------------------------------------------- 22 Mg 1 7.464540318877818e-01 7.464540318865716e-01 1.21025e-12 3.15579e-11 2 6.789018864852581e-01 6.789018865008755e-01 1.56174e-11 2.58319e-10 3 -6.463749939902692e-01 -6.463749939801369e-01 1.01323e-11 9.05994e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 7.356628101623967e-01 7.356628101622472e-01 1.49436e-13 1.57590e-10 2 -1.083213641044269e+00 -1.083213641081846e+00 3.75768e-11 9.51257e-11 3 5.029919556761488e-01 5.029919556904699e-01 1.43211e-11 5.70953e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -1.263371816335161e+00 -1.263371816327974e+00 7.18714e-12 5.17948e-11 2 7.740293715678361e-01 7.740293715593458e-01 8.49032e-12 3.36416e-11 3 4.184554057920383e-01 4.184554057817512e-01 1.02871e-11 7.83328e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -2.847411380862053e-01 -2.847411380769571e-01 9.24827e-12 8.95509e-11 2 -1.591298723865120e-01 -1.591298723948480e-01 8.33603e-12 1.01837e-10 3 -5.397858799219615e-01 -5.397858799361933e-01 1.42318e-11 1.07105e-10 ----------------------------------------------------------------------------------------------------- 26 Mg 1 1.601816552555974e-01 1.601816552477821e-01 7.81530e-12 5.13009e-11 2 1.539987841433104e-01 1.539987841443945e-01 1.08416e-12 5.40472e-11 3 4.664677599328310e-02 4.664677599504564e-02 1.76255e-12 3.09769e-11 ----------------------------------------------------------------------------------------------------- 27 Mg 1 5.142113191375282e-01 5.142113191503033e-01 1.27751e-11 1.93368e-10 2 -4.941233879468424e-01 -4.941233879379942e-01 8.84814e-12 2.14875e-11 3 3.858811452841407e-01 3.858811452852469e-01 1.10623e-12 4.41256e-10 * ----------------------------------------------------------------------------------------------------- 28 Mg 1 -2.601777487524499e-01 -2.601777487493578e-01 3.09208e-12 1.95685e-11 2 3.880991388204689e-01 3.880991388224996e-01 2.03065e-12 7.71738e-11 3 8.287511042452668e-02 8.287511042422091e-02 3.05769e-13 1.26608e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 1.511428035205159e+00 1.511428035189019e+00 1.61409e-11 5.16127e-11 2 9.681257561269272e-01 9.681257560758343e-01 5.10929e-11 3.74405e-11 3 6.649440312008650e-01 6.649440312004256e-01 4.39426e-13 3.47806e-11 ----------------------------------------------------------------------------------------------------- 30 Mg 1 4.042554255970477e-01 4.042554256032314e-01 6.18366e-12 1.40012e-11 2 -2.378856941052346e-01 -2.378856941061149e-01 8.80268e-13 2.51962e-11 3 3.144375689380823e-01 3.144375689637777e-01 2.56954e-11 1.04116e-10 ----------------------------------------------------------------------------------------------------- 31 Mg 1 1.856135498608605e-02 1.856135495363045e-02 3.24556e-11 1.26926e-10 2 -9.561437726586131e-02 -9.561437725615922e-02 9.70209e-12 7.20800e-11 3 -2.587424881277621e-01 -2.587424881189291e-01 8.83305e-12 3.49249e-10 * ----------------------------------------------------------------------------------------------------- 32 Mg 1 -2.886903551966437e-01 -2.886903551979285e-01 1.28481e-12 1.41901e-10 2 7.890342053061199e-02 7.890342053311410e-02 2.50211e-12 8.37839e-10 * 3 -5.906878303257198e-02 -5.906878305371072e-02 2.11387e-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 6.77236e-13 1.48784e-11 2 -1.184984378087268e+00 -1.184984378087355e+00 8.65974e-14 1.43114e-11 3 -1.204363050384239e+00 -1.204363050385427e+00 1.18838e-12 4.40652e-09 * ----------------------------------------------------------------------------------------------------- 2 Zn 1 3.699193469088053e+00 3.699193469123735e+00 3.56826e-11 1.31632e-10 2 -1.963099410380857e+00 -1.963099410382047e+00 1.19016e-12 3.22986e-10 3 -3.913330198697103e+00 -3.913330198693434e+00 3.66907e-12 2.23951e-10 ----------------------------------------------------------------------------------------------------- 3 Zn 1 -3.544331073887764e+00 -3.544331073987898e+00 1.00134e-10 1.22543e-10 2 -1.993745177956640e+00 -1.993745177940519e+00 1.61211e-11 5.97125e-11 3 -1.338724552290554e+00 -1.338724552242939e+00 4.76150e-11 2.33647e-10 ----------------------------------------------------------------------------------------------------- 4 Zn 1 -3.878626204649477e+00 -3.878626204662511e+00 1.30336e-11 4.32809e-11 2 5.563810208096311e-01 5.563810208098648e-01 2.33702e-13 2.00342e-11 3 4.246413067082499e+00 4.246413067098621e+00 1.61222e-11 3.28983e-08 * ----------------------------------------------------------------------------------------------------- 5 Zn 1 3.251004358602409e-01 3.251004358601268e-01 1.14131e-13 1.42185e-10 2 1.234295604348641e-01 1.234295604428075e-01 7.94340e-12 1.24226e-11 3 -7.377140912092953e-01 -7.377140911957907e-01 1.35046e-11 3.09840e-10 ----------------------------------------------------------------------------------------------------- 6 Zn 1 2.426202598259964e-01 2.426202598274776e-01 1.48129e-12 5.06939e-12 2 8.889275939140057e-01 8.889275939235649e-01 9.55924e-12 3.47675e-11 3 -7.572149844197055e-01 -7.572149844285087e-01 8.80318e-12 2.34528e-11 ----------------------------------------------------------------------------------------------------- 7 Zn 1 2.911549906348941e+00 2.911549906379935e+00 3.09948e-11 4.18758e-10 2 -3.338477297914576e+00 -3.338477297900661e+00 1.39146e-11 1.26223e-10 3 1.915459326411151e-01 1.915459326196858e-01 2.14293e-11 6.16869e-11 ----------------------------------------------------------------------------------------------------- 8 Zn 1 -7.467349258546191e+00 -7.467349258578246e+00 3.20552e-11 6.15236e-10 2 3.809397381004393e+00 3.809397380989530e+00 1.48628e-11 3.22774e-10 3 -5.569542913563636e+00 -5.569542913515646e+00 4.79892e-11 9.25162e-11 ----------------------------------------------------------------------------------------------------- 9 Zn 1 -8.056856115190811e-01 -8.056856115277574e-01 8.67628e-12 1.80773e-11 2 1.785256312166992e-01 1.785256312250194e-01 8.32015e-12 1.06473e-10 3 -4.775276663350543e-01 -4.775276663270580e-01 7.99633e-12 1.83974e-10 ----------------------------------------------------------------------------------------------------- 10 Zn 1 -6.809115213401184e+00 -6.809115213335016e+00 6.61684e-11 1.11122e-10 2 1.876132911824554e+00 1.876132911813520e+00 1.10343e-11 3.20376e-10 3 -5.476953765243769e+00 -5.476953765294452e+00 5.06830e-11 3.95004e-10 ----------------------------------------------------------------------------------------------------- 11 Zn 1 2.867264964639641e+00 2.867264964584811e+00 5.48299e-11 1.18118e-10 2 2.619819410095122e+00 2.619819409682546e+00 4.12576e-10 4.62747e-10 3 -5.026495148860670e+00 -5.026495149366358e+00 5.05688e-10 9.40007e-10 * ----------------------------------------------------------------------------------------------------- 12 Zn 1 -1.431784613078278e+00 -1.431784613086749e+00 8.47056e-12 3.77813e-11 2 2.021956274714350e+00 2.021956274718339e+00 3.98881e-12 1.27770e-10 3 -1.493216838846040e+00 -1.493216838847053e+00 1.01363e-12 1.39813e-11 ----------------------------------------------------------------------------------------------------- 13 Zn 1 2.196146309954125e+00 2.196146309960318e+00 6.19238e-12 1.18132e-10 2 -2.381683131120224e+00 -2.381683131137164e+00 1.69402e-11 7.39613e-11 3 -1.134379525407216e+00 -1.134379525414325e+00 7.10898e-12 4.87876e-11 ----------------------------------------------------------------------------------------------------- 14 Zn 1 -1.078775791610562e-01 -1.078775791615180e-01 4.61770e-13 2.86891e-11 2 -1.800471980486216e-01 -1.800471980514328e-01 2.81125e-12 1.75765e-12 3 1.043297101405613e-01 1.043297101390941e-01 1.46717e-12 9.21072e-12 ----------------------------------------------------------------------------------------------------- 15 Zn 1 1.193908329786386e-01 1.193908329722818e-01 6.35676e-12 1.07608e-10 2 1.364143221281722e+00 1.364143221081495e+00 2.00227e-10 3.77954e-10 3 -2.369402522077011e+00 -2.369402522124463e+00 4.74518e-11 2.58091e-10 ----------------------------------------------------------------------------------------------------- 16 Zn 1 6.153842505101947e+00 6.153842505069450e+00 3.24967e-11 3.14309e-10 2 1.952787648586667e+00 1.952787648596003e+00 9.33542e-12 3.14484e-11 3 6.344867928373315e+00 6.344867928306718e+00 6.65974e-11 4.67693e-10 ----------------------------------------------------------------------------------------------------- 17 Zn 1 -1.417111247785178e+00 -1.417111247784390e+00 7.88036e-13 7.42517e-12 2 -1.558783225157115e+00 -1.558783225159280e+00 2.16538e-12 3.45137e-10 3 -3.015644148104859e+00 -3.015644148105053e+00 1.93623e-13 1.04010e-08 * ----------------------------------------------------------------------------------------------------- 18 Zn 1 -1.721199995999612e+00 -1.721199995976748e+00 2.28637e-11 2.87868e-10 2 -3.968676150776651e+00 -3.968676151361743e+00 5.85092e-10 4.01506e-10 3 3.265615779903186e+00 3.265615780265018e+00 3.61832e-10 2.04340e-10 ----------------------------------------------------------------------------------------------------- 19 Zn 1 3.067676110530904e+00 3.067676110527589e+00 3.31468e-12 5.32627e-11 2 -8.787310864913467e-01 -8.787310864922032e-01 8.56537e-13 4.17444e-11 3 1.773921822438719e+00 1.773921822449858e+00 1.11395e-11 1.70248e-11 ----------------------------------------------------------------------------------------------------- 20 Zn 1 -1.698957964959358e+00 -1.698957964961429e+00 2.07079e-12 8.31986e-11 2 2.277357722691820e+00 2.277357722698005e+00 6.18483e-12 2.60654e-11 3 1.268736702950275e+00 1.268736702954723e+00 4.44800e-12 1.03197e-10 ----------------------------------------------------------------------------------------------------- 21 Zn 1 1.187931916958001e+00 1.187931916953195e+00 4.80593e-12 3.61278e-11 2 -9.903075629529409e-01 -9.903075629411394e-01 1.18014e-11 1.25044e-10 3 2.045152945989445e+00 2.045152945992070e+00 2.62501e-12 4.25802e-11 ----------------------------------------------------------------------------------------------------- 22 Zn 1 7.328367904496567e+00 7.328367904691969e+00 1.95402e-10 1.69920e-10 2 -1.375837348199505e+00 -1.375837347861517e+00 3.37988e-10 2.04194e-10 3 7.416185813483339e+00 7.416185813528149e+00 4.48104e-11 4.11824e-09 * ----------------------------------------------------------------------------------------------------- 23 Zn 1 4.107828814033965e-01 4.107828813976352e-01 5.76134e-12 5.66541e-12 2 -3.942021776353368e-01 -3.942021776374337e-01 2.09688e-12 1.52494e-11 3 -1.009637810630738e-01 -1.009637810630771e-01 3.21965e-15 1.88143e-10 ----------------------------------------------------------------------------------------------------- 24 Zn 1 -5.090211108051862e-01 -5.090211107658368e-01 3.93494e-11 3.91018e-11 2 6.671755501012001e-01 6.671755500959150e-01 5.28511e-12 1.68793e-11 3 4.733648259077779e-02 4.733648253052491e-02 6.02529e-11 1.64202e-10 ----------------------------------------------------------------------------------------------------- 25 Zn 1 -4.211336539119298e+00 -4.211336539064876e+00 5.44222e-11 1.63649e-10 2 -1.871065855303275e+00 -1.871065855332170e+00 2.88949e-11 2.39994e-10 3 3.049385952769867e+00 3.049385952787314e+00 1.74469e-11 7.46785e-11 ----------------------------------------------------------------------------------------------------- 26 Zn 1 2.976148412177870e+00 2.976148412156958e+00 2.09122e-11 1.59194e-10 2 9.643586159387215e-01 9.643586159589322e-01 2.02107e-11 1.83626e-10 3 -1.813756759390444e-01 -1.813756759397253e-01 6.80955e-13 9.99576e-11 ----------------------------------------------------------------------------------------------------- 27 Zn 1 1.287552890675868e+00 1.287552890675102e+00 7.66276e-13 1.45726e-08 * 2 -1.494100815040571e+00 -1.494100815066626e+00 2.60547e-11 2.35871e-10 3 5.211722145379567e-01 5.211722145612144e-01 2.32577e-11 2.01936e-10 ----------------------------------------------------------------------------------------------------- 28 Zn 1 -1.643530035883074e+00 -1.643530035886140e+00 3.06555e-12 9.64105e-09 * 2 1.181860192589679e+00 1.181860192591646e+00 1.96709e-12 4.64251e-11 3 9.147232663970517e-01 9.147232663969019e-01 1.49769e-13 8.17985e-11 ----------------------------------------------------------------------------------------------------- 29 Zn 1 1.168790933081217e+00 1.168790933081952e+00 7.35856e-13 3.16549e-10 2 2.940722285127324e+00 2.940722285128306e+00 9.82325e-13 9.02514e-11 3 1.712044325790526e+00 1.712044325807914e+00 1.73876e-11 1.27105e-10 ----------------------------------------------------------------------------------------------------- 30 Zn 1 -3.610103498423894e-01 -3.610103498309990e-01 1.13904e-11 5.82911e-12 2 -1.342166011266723e-01 -1.342166011282885e-01 1.61618e-12 6.66261e-12 3 3.925381214209627e-01 3.925381214190627e-01 1.89998e-12 2.95508e-11 ----------------------------------------------------------------------------------------------------- 31 Zn 1 -2.662917075552662e-01 -2.662917075553208e-01 5.45675e-14 2.36173e-11 2 2.451620263182923e-01 2.451620263171309e-01 1.16138e-12 1.36746e-11 3 -4.443184964938031e-01 -4.443184965054308e-01 1.16276e-11 1.40108e-09 * ----------------------------------------------------------------------------------------------------- 32 Zn 1 9.864640664965604e-02 9.864640664738766e-02 2.26838e-12 3.36638e-11 2 3.982036954255566e-02 3.982036953914701e-02 3.40865e-12 3.17300e-11 3 -5.280270757452071e-02 -5.280270756467849e-02 9.84222e-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 5.539584651054631e-01 1.27887e-12 1.11986e-11 2 -3.651640365462630e-01 -3.651640365392997e-01 6.96332e-12 2.73587e-11 3 1.164553218305118e-01 1.164553218284418e-01 2.07004e-12 1.44106e-11 ----------------------------------------------------------------------------------------------------- 2 Zn 1 3.486022317300195e-01 3.486022317293476e-01 6.71907e-13 6.64325e-09 * 2 8.797160779544548e-01 8.797160779595925e-01 5.13767e-12 3.43691e-10 3 -1.989183998348492e+00 -1.989183998317795e+00 3.06974e-11 1.13987e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.226369388941645e+00 1.226369388978153e+00 3.65079e-11 2.76139e-10 2 -2.683684487839058e+00 -2.683684487833817e+00 5.24114e-12 3.08678e-11 3 -3.713651177563169e-01 -3.713651179142790e-01 1.57962e-10 1.09428e-09 ----------------------------------------------------------------------------------------------------- 4 Mg 1 4.923619713745989e-01 4.923619713957018e-01 2.11028e-11 6.80890e-11 2 -2.999231313022779e-01 -2.999231313018900e-01 3.87912e-13 3.21114e-11 3 1.446871455813843e+00 1.446871455816151e+00 2.30815e-12 2.43781e-09 * ----------------------------------------------------------------------------------------------------- 5 Al 1 -1.262109552400973e+00 -1.262109552750671e+00 3.49698e-10 8.86523e-10 2 -5.582707971701930e-01 -5.582707971591744e-01 1.10186e-11 1.00864e-09 3 -5.322131630303578e-01 -5.322131630785576e-01 4.81998e-11 3.78946e-10 ----------------------------------------------------------------------------------------------------- 6 Zn 1 1.515890699089439e-01 1.515890698871613e-01 2.17826e-11 8.11544e-11 2 4.983168257543928e-01 4.983168257532181e-01 1.17467e-12 1.81708e-10 3 1.179051560924147e-01 1.179051561008747e-01 8.45994e-12 2.69284e-11 ----------------------------------------------------------------------------------------------------- 7 Zn 1 5.996114934900646e-01 5.996114934816714e-01 8.39318e-12 5.88508e-11 2 -2.246273914825520e-01 -2.246273914869727e-01 4.42063e-12 2.11636e-10 3 2.877312743415743e-01 2.877312743548989e-01 1.33247e-11 4.01521e-10 ----------------------------------------------------------------------------------------------------- 8 Mg 1 5.810008719443166e-01 5.810008719506204e-01 6.30385e-12 1.85690e-10 2 2.168993692886552e+00 2.168993692870327e+00 1.62252e-11 2.53806e-09 * 3 1.931783908269019e+00 1.931783908271560e+00 2.54108e-12 3.29762e-09 * ----------------------------------------------------------------------------------------------------- 9 Al 1 -4.569865179003125e-01 -4.569865179013413e-01 1.02879e-12 2.14321e-10 2 7.540976928007791e-01 7.540976927955974e-01 5.18174e-12 4.67540e-11 3 4.026652469939564e-01 4.026652470229848e-01 2.90284e-11 4.78209e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -1.281132894581912e+00 -1.281132894586906e+00 4.99378e-12 7.42413e-11 2 1.578364827966557e+00 1.578364827974464e+00 7.90656e-12 3.30185e-11 3 -1.960995212408540e-01 -1.960995212476435e-01 6.78951e-12 1.64256e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 -8.557216146205930e-01 -8.557216146305976e-01 1.00046e-11 5.81483e-11 2 -3.081187652234034e-01 -3.081187652183441e-01 5.05923e-12 6.98454e-11 3 1.025363563504567e+00 1.025363563497200e+00 7.36722e-12 4.18825e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -2.456388246495803e-01 -2.456388246467761e-01 2.80417e-12 3.89827e-11 2 -1.118306473139564e+00 -1.118306473085801e+00 5.37621e-11 3.61966e-10 3 1.110672326268226e-01 1.110672326141011e-01 1.27215e-11 1.50788e-09 * ----------------------------------------------------------------------------------------------------- 13 Mg 1 1.232465791853226e+00 1.232465791854922e+00 1.69620e-12 8.84977e-11 2 -1.736943493926640e+00 -1.736943493920762e+00 5.87863e-12 2.08156e-10 3 -5.980095081126761e-01 -5.980095081178010e-01 5.12490e-12 4.09840e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 3.090194804047824e-01 3.090194804105804e-01 5.79792e-12 1.36118e-11 2 2.147310749214234e-01 2.147310749396417e-01 1.82183e-11 1.89807e-07 * 3 -1.484011881932436e-01 -1.484011881951759e-01 1.93223e-12 1.27670e-07 * ----------------------------------------------------------------------------------------------------- 15 Zn 1 1.473691549827845e+00 1.473691549843108e+00 1.52631e-11 2.16468e-10 2 -3.975277664448217e-01 -3.975277664003356e-01 4.44861e-11 1.13770e-09 3 -1.043107526865451e+00 -1.043107526864231e+00 1.22036e-12 1.07470e-12 ----------------------------------------------------------------------------------------------------- 16 Al 1 -5.222331545124583e-01 -5.222331545302868e-01 1.78285e-11 4.19261e-10 2 2.975378664575826e-01 2.975378664669172e-01 9.33464e-12 9.60143e-11 3 3.309937684908922e-02 3.309937683933679e-02 9.75243e-12 2.07788e-10 ----------------------------------------------------------------------------------------------------- 17 Zn 1 -9.001826634213671e-01 -9.001826634297210e-01 8.35387e-12 5.81608e-11 2 1.142640897756349e+00 1.142640897763857e+00 7.50733e-12 3.82667e-10 3 -5.776782002038378e-03 -5.776781998337630e-03 3.70075e-12 2.27513e-11 ----------------------------------------------------------------------------------------------------- 18 Zn 1 -1.917626694679041e+00 -1.917626694682379e+00 3.33755e-12 8.21108e-11 2 1.487909342057853e+00 1.487909342139190e+00 8.13365e-11 2.20095e-10 3 -5.532432793648115e-02 -5.532432794034956e-02 3.86841e-12 1.81202e-11 ----------------------------------------------------------------------------------------------------- 19 Al 1 3.244577703440420e-01 3.244577703469929e-01 2.95086e-12 5.79727e-11 2 -6.266566463819842e-02 -6.266566465326931e-02 1.50709e-11 7.48194e-11 3 -5.394229622052878e-02 -5.394229622685875e-02 6.32996e-12 6.47875e-11 ----------------------------------------------------------------------------------------------------- 20 Al 1 -3.365831944368727e-01 -3.365831944362234e-01 6.49314e-13 6.86652e-11 2 -1.628321015481489e+00 -1.628321015485275e+00 3.78608e-12 8.31605e-10 3 3.150579715314666e-02 3.150579714397347e-02 9.17319e-12 4.00506e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -5.687915381612212e-01 -5.687915382096964e-01 4.84752e-11 4.07570e-10 2 -6.295953351945397e-01 -6.295953351829081e-01 1.16316e-11 2.97583e-10 3 -5.240757995307325e-02 -5.240757999069925e-02 3.76260e-11 3.32711e-10 ----------------------------------------------------------------------------------------------------- 22 Zn 1 3.225944049111128e-01 3.225944049633886e-01 5.22758e-11 3.50345e-11 2 -4.863535760349913e-01 -4.863535760060159e-01 2.89754e-11 1.28725e-10 3 -6.066143753314506e-01 -6.066143753356803e-01 4.22973e-12 4.65605e-10 ----------------------------------------------------------------------------------------------------- 23 Mg 1 2.193549894053377e-01 2.193549894058205e-01 4.82753e-13 9.13353e-11 2 -4.595572589818987e-01 -4.595572589806982e-01 1.20054e-12 7.62525e-11 3 -1.073036396121100e-01 -1.073036396114045e-01 7.05533e-13 9.21823e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 3.088079047644143e-01 3.088079047593735e-01 5.04075e-12 9.52221e-11 2 -5.633820846890063e-01 -5.633820846794607e-01 9.54559e-12 1.37245e-10 3 2.387662308271529e+00 2.387662308261256e+00 1.02731e-11 6.69043e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -3.979766239092785e-01 -3.979766239093275e-01 4.90163e-14 3.86037e-10 2 3.155987862109293e-01 3.155987862119036e-01 9.74276e-13 1.76520e-09 * 3 -2.544568748685686e+00 -2.544568748703436e+00 1.77498e-11 3.36021e-10 ----------------------------------------------------------------------------------------------------- 26 Zn 1 1.113387560025727e+00 1.113387560027473e+00 1.74594e-12 6.42293e-10 2 4.909931728521393e-01 4.909931728669965e-01 1.48572e-11 3.76590e-11 3 3.629204340250431e-01 3.629204339689154e-01 5.61277e-11 1.15635e-10 ----------------------------------------------------------------------------------------------------- 27 Zn 1 1.326835415404760e+00 1.326835415450036e+00 4.52760e-11 9.57610e-11 2 1.492159446587719e+00 1.492159446584339e+00 3.38019e-12 1.21758e-10 3 5.390209633160966e-01 5.390209633027634e-01 1.33332e-11 1.30281e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -6.588008551987563e-01 -6.588008551879978e-01 1.07585e-11 5.78283e-11 2 5.102826885681768e-01 5.102826885647731e-01 3.40372e-12 6.80812e-11 3 1.159080953593239e+00 1.159080953601672e+00 8.43281e-12 3.68651e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.249278132893251e+00 -2.249278132880240e+00 1.30105e-11 4.95514e-10 2 -2.351143410478529e+00 -2.351143410515806e+00 3.72764e-11 3.54241e-10 3 -4.151674174573659e+00 -4.151674174601487e+00 2.78275e-11 4.86031e-09 * ----------------------------------------------------------------------------------------------------- 30 Mg 1 8.883797032048217e-01 8.883797031905523e-01 1.42695e-11 2.10574e-11 2 9.294420769357190e-01 9.294420769425837e-01 6.86473e-12 8.30974e-11 3 -4.064593767336966e-01 -4.064593767879240e-01 5.42274e-11 4.55547e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 1.410896475696217e+00 1.410896475707257e+00 1.10396e-11 1.58626e-10 2 -1.222656771767027e-02 -1.222656773213101e-02 1.44607e-11 1.08027e-10 3 1.758312969162266e+00 1.758312969157179e+00 5.08726e-12 6.23401e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -1.230322276970442e+00 -1.230322276944687e+00 2.57545e-11 1.82411e-10 2 1.125026786580468e+00 1.125026786596166e+00 1.56986e-11 1.35713e-10 3 1.151005362752997e+00 1.151005362746418e+00 6.57874e-12 4.39437e-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. === Verification check vc-forces-numerical-derivative end (2021-04-11 16:33:50) ===