!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002 Supported species : Au Cd random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Au | a0 = 4.05052185059 | (Configuration in file "config-Au.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 -5.640243314563147e-01 -5.640243314562116e-01 1.03140e-13 3.32279e-12 2 -7.769501608832901e-01 -7.769501608829082e-01 3.81806e-13 6.49591e-13 3 -1.174072736679745e+00 -1.174072736680230e+00 4.85612e-13 2.11320e-12 ----------------------------------------------------------------------------------------------------- 2 Au 1 -1.136961991770689e+00 -1.136961991770682e+00 7.77156e-15 1.48614e-12 2 2.830476221162955e+00 2.830476221162900e+00 5.50671e-14 2.31681e-12 3 -5.309876798261630e-01 -5.309876798263382e-01 1.75193e-13 1.62081e-12 ----------------------------------------------------------------------------------------------------- 3 Au 1 5.002529229973440e-01 5.002529229973826e-01 3.85247e-14 7.83706e-13 2 -8.694816179644176e-01 -8.694816179643711e-01 4.65183e-14 2.34701e-12 3 1.728166185107217e+00 1.728166185107052e+00 1.64535e-13 1.93667e-12 ----------------------------------------------------------------------------------------------------- 4 Au 1 -5.611694392791379e-01 -5.611694392792276e-01 8.97060e-14 2.32903e-12 2 9.743998592912920e-01 9.743998592921561e-01 8.64087e-13 6.74349e-13 3 9.182338019071927e-01 9.182338019059383e-01 1.25444e-12 1.57552e-12 ----------------------------------------------------------------------------------------------------- 5 Au 1 2.250286621605105e+00 2.250286621605097e+00 8.43769e-15 1.23324e-12 2 -1.947991494979643e+00 -1.947991494979602e+00 4.13003e-14 2.03881e-12 3 -4.343619493622172e-01 -4.343619493623869e-01 1.69642e-13 7.29028e-13 ----------------------------------------------------------------------------------------------------- 6 Au 1 1.530798034043408e-01 1.530798034044675e-01 1.26676e-13 3.07707e-12 2 8.079511948343265e-01 8.079511948345064e-01 1.79856e-13 2.79243e-12 3 -8.413891174345965e-01 -8.413891174343348e-01 2.61791e-13 4.92084e-12 ----------------------------------------------------------------------------------------------------- 7 Au 1 9.211390848839502e-01 9.211390848836335e-01 3.16747e-13 1.34448e-12 2 -3.706217544438024e+00 -3.706217544438131e+00 1.07025e-13 1.23368e-12 3 -2.863060305099725e+00 -2.863060305100214e+00 4.88942e-13 2.92921e-12 ----------------------------------------------------------------------------------------------------- 8 Au 1 -2.748589090528697e+00 -2.748589090528466e+00 2.31370e-13 3.23697e-12 2 -9.283250434190540e-01 -9.283250434181209e-01 9.33031e-13 6.56109e-12 3 -2.704786727175809e-01 -2.704786727168010e-01 7.79876e-13 5.13090e-13 ----------------------------------------------------------------------------------------------------- 9 Au 1 -8.860788232038572e-01 -8.860788232038345e-01 2.27596e-14 1.10900e-12 2 -1.185640215200594e+00 -1.185640215200518e+00 7.59393e-14 1.03206e-12 3 -1.631866838783701e+00 -1.631866838783666e+00 3.48610e-14 5.44986e-12 ----------------------------------------------------------------------------------------------------- 10 Au 1 -6.280904653531936e-01 -6.280904653533949e-01 2.01283e-13 8.71647e-12 2 1.204615483625439e+00 1.204615483625457e+00 1.82077e-14 2.47551e-11 * 3 -1.507747946919940e+00 -1.507747946921450e+00 1.50990e-12 5.58309e-12 ----------------------------------------------------------------------------------------------------- 11 Au 1 2.195134098831625e+00 2.195134098832496e+00 8.71303e-13 2.06279e-12 2 -1.176725247794032e+00 -1.176725247793433e+00 5.98854e-13 2.27929e-12 3 6.246249945141560e-01 6.246249945146314e-01 4.75397e-13 2.08500e-12 ----------------------------------------------------------------------------------------------------- 12 Au 1 -4.701291148878953e-01 -4.701291148875953e-01 3.00038e-13 2.31543e-12 2 1.147596702204150e+00 1.147596702203945e+00 2.04503e-13 1.85518e-12 3 8.147128461569231e-01 8.147128461570911e-01 1.67977e-13 2.24187e-12 ----------------------------------------------------------------------------------------------------- 13 Au 1 -1.939991463722226e+00 -1.939991463722362e+00 1.35891e-13 1.04561e-12 2 -2.139785672639814e+00 -2.139785672640162e+00 3.47722e-13 6.21503e-12 3 -3.730268372644431e+00 -3.730268372644141e+00 2.89990e-13 4.17577e-12 ----------------------------------------------------------------------------------------------------- 14 Au 1 7.594853078156538e-01 7.594853078156980e-01 4.41869e-14 2.50444e-12 2 1.557205965674413e+00 1.557205965674410e+00 3.77476e-15 6.67577e-12 3 -9.426252575209018e-01 -9.426252575204319e-01 4.69846e-13 3.80040e-12 ----------------------------------------------------------------------------------------------------- 15 Au 1 3.714032911366731e+00 3.714032911366922e+00 1.90958e-13 1.98774e-12 2 -1.695132252733281e+00 -1.695132252734290e+00 1.00897e-12 1.02560e-11 3 1.807343402601313e+00 1.807343402600885e+00 4.28102e-13 3.31069e-12 ----------------------------------------------------------------------------------------------------- 16 Au 1 3.260878251628363e-01 3.260878251647139e-01 1.87761e-12 1.80089e-12 2 2.478307778884965e+00 2.478307778885164e+00 1.98508e-13 3.34088e-12 3 1.904336974404013e+00 1.904336974403176e+00 8.37108e-13 2.62723e-12 ----------------------------------------------------------------------------------------------------- 17 Au 1 -8.649446267736608e-01 -8.649446267745114e-01 8.50653e-13 8.84604e-12 2 -3.775872855514935e-01 -3.775872855508740e-01 6.19504e-13 2.49767e-12 3 -8.851413052737499e-01 -8.851413052738931e-01 1.43219e-13 3.69282e-12 ----------------------------------------------------------------------------------------------------- 18 Au 1 4.074072813916937e-01 4.074072813912433e-01 4.50362e-13 3.62887e-12 2 1.647925932347535e+00 1.647925932348190e+00 6.55254e-13 1.92739e-11 * 3 -3.805713466028829e-01 -3.805713466025512e-01 3.31735e-13 2.73048e-12 ----------------------------------------------------------------------------------------------------- 19 Au 1 8.551295552398872e-01 8.551295552380956e-01 1.79157e-12 8.13627e-12 2 -9.153786678915704e-01 -9.153786678918154e-01 2.45026e-13 5.09370e-12 3 8.078931909436083e-01 8.078931909453033e-01 1.69498e-12 7.44105e-12 ----------------------------------------------------------------------------------------------------- 20 Au 1 -1.006040831914893e-01 -1.006040831921590e-01 6.69700e-13 2.84142e-12 2 1.006282024074946e+00 1.006282024073552e+00 1.39422e-12 2.53642e-12 3 1.331455876203928e-01 1.331455876206549e-01 2.62040e-13 2.95297e-12 ----------------------------------------------------------------------------------------------------- 21 Au 1 -2.141842799156341e+00 -2.141842799156918e+00 5.77760e-13 4.67182e-12 2 -5.747625764416827e-01 -5.747625764438897e-01 2.20701e-12 2.96219e-12 3 1.774365672084984e-01 1.774365672084942e-01 4.21885e-15 3.86940e-12 ----------------------------------------------------------------------------------------------------- 22 Au 1 1.188332284822723e+00 1.188332284822579e+00 1.44329e-13 4.59628e-11 * 2 3.310103763380754e+00 3.310103763380396e+00 3.58380e-13 1.42686e-12 3 2.916194928650247e+00 2.916194928649837e+00 4.09894e-13 4.10694e-12 ----------------------------------------------------------------------------------------------------- 23 Au 1 3.614519695984310e-01 3.614519695987026e-01 2.71672e-13 9.17183e-12 2 8.793850245081697e-02 8.793850245066705e-02 1.49922e-13 1.24796e-12 3 4.801217206395690e-01 4.801217206395454e-01 2.36478e-14 8.21354e-12 ----------------------------------------------------------------------------------------------------- 24 Au 1 1.894274371105786e-01 1.894274371107977e-01 2.19019e-13 2.92361e-12 2 5.572985816663217e-01 5.572985816655572e-01 7.64500e-13 1.33279e-11 3 7.910355473873100e-02 7.910355473878183e-02 5.08343e-14 7.74089e-11 * ----------------------------------------------------------------------------------------------------- 25 Au 1 -1.594889436812595e+00 -1.594889436812025e+00 5.69766e-13 1.62803e-12 2 -1.642700860178213e+00 -1.642700860177438e+00 7.74714e-13 1.49170e-12 3 -2.354435242614802e-01 -2.354435242610987e-01 3.81556e-13 4.91066e-12 ----------------------------------------------------------------------------------------------------- 26 Au 1 -6.381586873442729e-01 -6.381586873446643e-01 3.91354e-13 1.29485e-11 2 1.753392041655451e+00 1.753392041655881e+00 4.30100e-13 1.06382e-12 3 -1.697102569285522e+00 -1.697102569285218e+00 3.03535e-13 4.80993e-12 ----------------------------------------------------------------------------------------------------- 27 Au 1 1.952781671582951e+00 1.952781671582129e+00 8.22009e-13 7.05969e-12 2 -4.312593372045471e+00 -4.312593372043621e+00 1.85008e-12 9.56568e-13 3 1.292487882004423e+00 1.292487882004632e+00 2.09610e-13 6.19726e-13 ----------------------------------------------------------------------------------------------------- 28 Au 1 -2.659144217913030e+00 -2.659144217911500e+00 1.52944e-12 3.54783e-12 2 2.841467284499917e+00 2.841467284499692e+00 2.25153e-13 3.92308e-12 3 7.740900955939208e-01 7.740900955940390e-01 1.18128e-13 1.16375e-11 ----------------------------------------------------------------------------------------------------- 29 Au 1 -1.308123631657848e+00 -1.308123631657715e+00 1.33005e-13 5.77005e-12 2 -1.349802729272896e+00 -1.349802729271899e+00 9.96536e-13 1.85563e-12 3 5.886449998204737e-01 5.886449998216300e-01 1.15630e-12 3.53972e-12 ----------------------------------------------------------------------------------------------------- 30 Au 1 1.302748967759796e-01 1.302748967753482e-01 6.31412e-13 2.27265e-12 2 1.131163827218096e+00 1.131163827219252e+00 1.15663e-12 8.38156e-11 * 3 1.420592579266622e-01 1.420592579266416e-01 2.06224e-14 7.21528e-12 ----------------------------------------------------------------------------------------------------- 31 Au 1 1.405552855591942e+00 1.405552855591217e+00 7.24532e-13 9.22129e-12 2 -1.305779918815958e+00 -1.305779918815317e+00 6.41043e-13 4.05520e-12 3 8.671489283066391e-01 8.671489283064407e-01 1.98397e-13 5.86897e-12 ----------------------------------------------------------------------------------------------------- 32 Au 1 9.328856748694750e-01 9.328856748701200e-01 6.44929e-13 6.32927e-12 2 1.568729497278055e+00 1.568729497278201e+00 1.46549e-13 5.06573e-12 3 1.069372704268655e+00 1.069372704268667e+00 1.22125e-14 5.75784e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 20, direction = 1: |F_model - F_numer| error = ----------------------- = 6.65679e-12 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 = Cd | a0 = 4.17978191376 | (Configuration in file "config-Cd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 -5.288288283831653e-01 -5.288288283831696e-01 4.32987e-15 1.16274e-12 2 -4.894529859044976e-01 -4.894529859046294e-01 1.31783e-13 1.46422e-12 3 -1.213688027368880e-01 -1.213688027366361e-01 2.51854e-13 1.78893e-12 ----------------------------------------------------------------------------------------------------- 2 Cd 1 7.170742449079002e-01 7.170742449081384e-01 2.38254e-13 7.48512e-13 2 5.795797448520299e-01 5.795797448521020e-01 7.20535e-14 1.05538e-12 3 -3.577958985233485e-01 -3.577958985228192e-01 5.29299e-13 1.05471e-12 ----------------------------------------------------------------------------------------------------- 3 Cd 1 2.127695918595762e-01 2.127695918597184e-01 1.42192e-13 2.66470e-12 2 -5.190424398924657e-01 -5.190424398932646e-01 7.98916e-13 1.12443e-12 3 1.253975616413617e-02 1.253975616399142e-02 1.44749e-13 1.80128e-12 ----------------------------------------------------------------------------------------------------- 4 Cd 1 -4.029241124272999e-01 -4.029241124273127e-01 1.28231e-14 4.59965e-13 2 -2.800465703844285e-01 -2.800465703838822e-01 5.46285e-13 2.36156e-12 3 6.031413834526377e-01 6.031413834525474e-01 9.02611e-14 7.06768e-13 ----------------------------------------------------------------------------------------------------- 5 Cd 1 -1.615108705500943e-01 -1.615108705499583e-01 1.36002e-13 8.95395e-14 2 -2.012677503001233e-01 -2.012677503001165e-01 6.80012e-15 2.52121e-12 3 7.624870163833020e-02 7.624870163836076e-02 3.05589e-14 7.50844e-13 ----------------------------------------------------------------------------------------------------- 6 Cd 1 3.018993742595408e-01 3.018993742594667e-01 7.40519e-14 1.64124e-12 2 3.063784008632851e-03 3.063784008663650e-03 3.07991e-14 2.96955e-12 3 7.392504774045922e-02 7.392504773997242e-02 4.86791e-13 8.70082e-13 ----------------------------------------------------------------------------------------------------- 7 Cd 1 2.243949387491374e-01 2.243949387487202e-01 4.17222e-13 6.37906e-13 2 -1.542160138639694e-01 -1.542160138638141e-01 1.55292e-13 1.48098e-12 3 -4.495527295717722e-01 -4.495527295719189e-01 1.46771e-13 2.60914e-12 ----------------------------------------------------------------------------------------------------- 8 Cd 1 2.735289313564711e-01 2.735289313570399e-01 5.68767e-13 8.44880e-13 2 3.286750389716387e-01 3.286750389718531e-01 2.14384e-13 2.01522e-12 3 -3.889483801052301e-01 -3.889483801055416e-01 3.11473e-13 3.67500e-12 ----------------------------------------------------------------------------------------------------- 9 Cd 1 -4.125071617417484e-01 -4.125071617417274e-01 2.09832e-14 1.08014e-12 2 3.126988354078194e-01 3.126988354081839e-01 3.64486e-13 1.68970e-12 3 -6.196454152784205e-01 -6.196454152783289e-01 9.15934e-14 9.08051e-13 ----------------------------------------------------------------------------------------------------- 10 Cd 1 2.434976889104918e-01 2.434976889104263e-01 6.54754e-14 7.10504e-12 2 5.101272142866852e-01 5.101272142863919e-01 2.93321e-13 4.17111e-13 3 -5.420276889619128e-01 -5.420276889617675e-01 1.45328e-13 2.10498e-12 ----------------------------------------------------------------------------------------------------- 11 Cd 1 9.673606032202542e-01 9.673606032202412e-01 1.29896e-14 1.04639e-12 2 -5.939697574203593e-01 -5.939697574203849e-01 2.56462e-14 8.16125e-13 3 8.032274329600372e-01 8.032274329598434e-01 1.93734e-13 1.62115e-12 ----------------------------------------------------------------------------------------------------- 12 Cd 1 -5.292192643690136e-01 -5.292192643678270e-01 1.18661e-12 3.81672e-12 2 5.863465472324357e-01 5.863465472323767e-01 5.90639e-14 3.05644e-13 3 -2.111343606542428e-01 -2.111343606544396e-01 1.96759e-13 1.37163e-12 ----------------------------------------------------------------------------------------------------- 13 Cd 1 -2.519677700604974e-01 -2.519677700606046e-01 1.07192e-13 1.24056e-12 2 1.320611589198679e-01 1.320611589198966e-01 2.87548e-14 6.44290e-13 3 1.449404112986031e-04 1.449404111809538e-04 1.17649e-13 6.97507e-12 ----------------------------------------------------------------------------------------------------- 14 Cd 1 1.376442230384897e-02 1.376442230378913e-02 5.98376e-14 1.87487e-12 2 -3.156937034723062e-02 -3.156937034736682e-02 1.36204e-13 5.62300e-13 3 -1.371057178839589e-02 -1.371057178906471e-02 6.68819e-13 2.71922e-12 ----------------------------------------------------------------------------------------------------- 15 Cd 1 1.696162187260334e-01 1.696162187259491e-01 8.42382e-14 8.55788e-13 2 -2.350000193106913e-01 -2.350000193107681e-01 7.68274e-14 1.57332e-12 3 -1.748415660266129e-01 -1.748415660265410e-01 7.18869e-14 2.03371e-12 ----------------------------------------------------------------------------------------------------- 16 Cd 1 -7.796745928947817e-01 -7.796745928952146e-01 4.32876e-13 1.40432e-11 * 2 3.218563591627487e-01 3.218563591624674e-01 2.81331e-13 1.14875e-12 3 -7.354478889060984e-01 -7.354478889061989e-01 1.00586e-13 3.58291e-12 ----------------------------------------------------------------------------------------------------- 17 Cd 1 -1.669749065170545e-01 -1.669749065169695e-01 8.50153e-14 9.30922e-14 2 -4.653332849229277e-01 -4.653332849219335e-01 9.94205e-13 1.86617e-12 3 -4.678643636612161e-01 -4.678643636608779e-01 3.38229e-13 3.66385e-12 ----------------------------------------------------------------------------------------------------- 18 Cd 1 -4.781100654388281e-01 -4.781100654387261e-01 1.01918e-13 1.49170e-12 2 3.354371702430453e-01 3.354371702433532e-01 3.07920e-13 2.68591e-12 3 1.102417719252267e-01 1.102417719254036e-01 1.76872e-13 9.36556e-13 ----------------------------------------------------------------------------------------------------- 19 Cd 1 -4.623191158821423e-02 -4.623191158801519e-02 1.99049e-13 6.90469e-13 2 -4.534328797269445e-01 -4.534328797260163e-01 9.28202e-13 2.85336e-11 * 3 5.328370784077399e-02 5.328370784083795e-02 6.39558e-14 1.08237e-12 ----------------------------------------------------------------------------------------------------- 20 Cd 1 -9.814410725419331e-02 -9.814410725374231e-02 4.51000e-13 5.58498e-13 2 6.473315657700844e-01 6.473315657699078e-01 1.76636e-13 3.98770e-12 3 4.318705370861102e-01 4.318705370857081e-01 4.02178e-13 6.46705e-13 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -5.672170338565076e-01 -5.672170338566056e-01 9.80327e-14 3.16125e-12 2 -3.637923890956595e-01 -3.637923890957722e-01 1.12743e-13 2.56528e-12 3 2.327952638554961e-01 2.327952638557198e-01 2.23654e-13 9.59399e-13 ----------------------------------------------------------------------------------------------------- 22 Cd 1 1.643874323784730e-01 1.643874323781647e-01 3.08253e-13 3.02502e-12 2 4.633067671649359e-01 4.633067671647239e-01 2.11997e-13 3.29570e-13 3 2.740923997192486e-01 2.740923997194353e-01 1.86740e-13 1.87811e-12 ----------------------------------------------------------------------------------------------------- 23 Cd 1 4.378746938232495e-02 4.378746938204398e-02 2.80963e-13 5.44932e-13 2 2.661730871354660e-02 2.661730871337585e-02 1.70752e-13 4.08727e-12 3 1.066013452870866e-01 1.066013452870301e-01 5.65242e-14 1.04358e-12 ----------------------------------------------------------------------------------------------------- 24 Cd 1 5.371373281367777e-01 5.371373281358183e-01 9.59455e-13 3.45767e-11 * 2 2.639572563627882e-01 2.639572563629390e-01 1.50824e-13 1.58157e-12 3 2.100273720267288e-01 2.100273720263536e-01 3.75172e-13 1.72637e-12 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -4.826553772384959e-01 -4.826553772384946e-01 1.27676e-15 1.83509e-12 2 -6.505888634912321e-01 -6.505888634913480e-01 1.15907e-13 1.71452e-12 3 -5.826593132375036e-02 -5.826593132361794e-02 1.32422e-13 2.07386e-12 ----------------------------------------------------------------------------------------------------- 26 Cd 1 1.823915873638063e-01 1.823915873643006e-01 4.94327e-13 7.99971e-13 2 4.005779150232895e-01 4.005779150234590e-01 1.69476e-13 1.69653e-12 3 -2.126008212080249e-01 -2.126008212074572e-01 5.67713e-13 2.44674e-12 ----------------------------------------------------------------------------------------------------- 27 Cd 1 2.689919971953325e-01 2.689919971969046e-01 1.57213e-12 1.96348e-12 2 -1.920432968693261e-01 -1.920432968691518e-01 1.74250e-13 1.72365e-12 3 7.282613504830586e-01 7.282613504828713e-01 1.87295e-13 1.62725e-12 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -8.508202214141822e-02 -8.508202214131580e-02 1.02418e-13 9.52086e-13 2 8.029925399686454e-02 8.029925399711914e-02 2.54602e-13 1.29552e-11 * 3 5.283980107719161e-02 5.283980107713899e-02 5.26246e-14 1.70565e-13 ----------------------------------------------------------------------------------------------------- 29 Cd 1 -3.324321864863181e-01 -3.324321864860543e-01 2.63789e-13 5.15160e-12 2 -7.429476847285765e-01 -7.429476847290819e-01 5.05374e-13 9.36806e-13 3 -2.192714233218037e-01 -2.192714233218543e-01 5.05707e-14 1.13931e-12 ----------------------------------------------------------------------------------------------------- 30 Cd 1 1.066047685952746e+00 1.066047685952668e+00 7.72715e-14 3.07088e-12 2 6.958382544318727e-01 6.958382544318662e-01 6.55032e-15 1.59939e-12 3 1.052526481873271e-01 1.052526481872912e-01 3.59018e-14 1.99447e-12 ----------------------------------------------------------------------------------------------------- 31 Cd 1 2.938443520088360e-01 2.938443520085062e-01 3.29847e-13 5.79148e-13 2 -5.965971041810506e-01 -5.965971041809979e-01 5.27356e-14 2.43772e-12 3 3.853911142083091e-01 3.853911142083215e-01 1.23790e-14 9.02278e-13 ----------------------------------------------------------------------------------------------------- 32 Cd 1 -3.570136557639194e-01 -3.570136557638187e-01 1.00697e-13 2.56584e-12 2 2.815262358911968e-01 2.815262358908227e-01 3.74145e-13 2.02932e-12 3 3.125912680042605e-01 3.125912680043259e-01 6.54476e-14 2.65860e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 13, direction = 3: |F_model - F_numer| error = ----------------------- = 8.11708e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Au Cd | a0 = 4.24567025106 | (Configuration in file "config-AuCd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 1.360099367868583e-01 1.360099367866480e-01 2.10276e-13 5.47368e-13 2 -1.141048237796534e-02 -1.141048237802575e-02 6.04117e-14 1.00066e-12 3 1.317860100450065e-01 1.317860100448675e-01 1.39000e-13 5.40734e-13 ----------------------------------------------------------------------------------------------------- 2 Cd 1 5.647518094879649e-01 5.647518094878757e-01 8.91509e-14 5.62772e-13 2 -2.471669194058547e-01 -2.471669194057081e-01 1.46549e-13 1.22946e-12 3 -4.480147056719800e-01 -4.480147056716778e-01 3.02203e-13 1.78915e-11 * ----------------------------------------------------------------------------------------------------- 3 Cd 1 -9.019603747056445e-01 -9.019603747055834e-01 6.10623e-14 2.73004e-13 2 -1.008699115873394e-01 -1.008699115875903e-01 2.50855e-13 9.76441e-13 3 -3.150748589461427e-01 -3.150748589461037e-01 3.90799e-14 8.72080e-13 ----------------------------------------------------------------------------------------------------- 4 Au 1 -1.028340949153893e+00 -1.028340949153822e+00 7.08322e-14 2.24398e-12 2 -9.106562854367991e-01 -9.106562854366539e-01 1.45217e-13 5.72609e-12 3 4.319906398817492e-01 4.319906398817923e-01 4.30767e-14 6.92613e-13 ----------------------------------------------------------------------------------------------------- 5 Au 1 -4.588713041003008e-02 -4.588713041003385e-02 3.76782e-15 8.10747e-13 2 -3.907992741394174e-01 -3.907992741392696e-01 1.47771e-13 1.64713e-12 3 -8.340017998792726e-01 -8.340017998791389e-01 1.33671e-13 1.80522e-13 ----------------------------------------------------------------------------------------------------- 6 Cd 1 2.406970486131363e-01 2.406970486134540e-01 3.17746e-13 2.06948e-12 2 2.476059650822125e-02 2.476059650839621e-02 1.74957e-13 2.10152e-12 3 -6.587725895440593e-01 -6.587725895442048e-01 1.45550e-13 3.77143e-13 ----------------------------------------------------------------------------------------------------- 7 Au 1 2.402890439903279e-01 2.402890439903559e-01 2.79499e-14 6.65190e-13 2 -4.439240440594258e-01 -4.439240440597934e-01 3.67650e-13 9.08107e-13 3 3.094039597130062e-01 3.094039597130718e-01 6.56142e-14 1.16684e-12 ----------------------------------------------------------------------------------------------------- 8 Au 1 -9.800813091550045e-01 -9.800813091550218e-01 1.73195e-14 6.03073e-13 2 1.319838238113908e+00 1.319838238113921e+00 1.26565e-14 4.23883e-13 3 1.049882627095784e+00 1.049882627096163e+00 3.78808e-13 1.17817e-12 ----------------------------------------------------------------------------------------------------- 9 Cd 1 -9.406385232096351e-02 -9.406385232115418e-02 1.90667e-13 1.62365e-11 * 2 5.224054204671166e-02 5.224054204699190e-02 2.80248e-13 3.05680e-12 3 -1.323564187120107e-01 -1.323564187119846e-01 2.61735e-14 1.54354e-12 ----------------------------------------------------------------------------------------------------- 10 Au 1 -5.963497137930548e-01 -5.963497137936873e-01 6.32494e-13 1.59406e-12 2 6.450254016848351e-01 6.450254016848516e-01 1.64313e-14 1.17362e-12 3 2.033205100037442e-01 2.033205100040572e-01 3.12972e-13 7.04631e-13 ----------------------------------------------------------------------------------------------------- 11 Au 1 1.367876353695036e+00 1.367876353695270e+00 2.34479e-13 3.13749e-13 2 1.697089675654830e-01 1.697089675657007e-01 2.17659e-13 7.79626e-13 3 -1.201074351396184e+00 -1.201074351395725e+00 4.59188e-13 1.69598e-12 ----------------------------------------------------------------------------------------------------- 12 Cd 1 -1.284767736736765e-01 -1.284767736736150e-01 6.14786e-14 1.68263e-12 2 1.309437491558547e-01 1.309437491560483e-01 1.93595e-13 2.82857e-13 3 1.497030359571933e-01 1.497030359573658e-01 1.72501e-13 2.75616e-12 ----------------------------------------------------------------------------------------------------- 13 Au 1 7.419502236352454e-01 7.419502236350198e-01 2.25597e-13 3.40039e-12 2 -8.922748499671839e-01 -8.922748499670360e-01 1.47882e-13 1.67888e-12 3 2.476028570892346e-01 2.476028570887968e-01 4.37789e-13 2.26030e-12 ----------------------------------------------------------------------------------------------------- 14 Au 1 1.511203589724488e-01 1.511203589723708e-01 7.80209e-14 1.66792e-12 2 1.688535016014114e-02 1.688535015963381e-02 5.07330e-13 1.89742e-12 3 -3.013995648714782e-01 -3.013995648713170e-01 1.61204e-13 4.04138e-12 ----------------------------------------------------------------------------------------------------- 15 Cd 1 2.490820613159248e-01 2.490820613156382e-01 2.86604e-13 3.06641e-12 2 2.866490815494449e-01 2.866490815502842e-01 8.39329e-13 1.29868e-12 3 2.274659040466726e-01 2.274659040472213e-01 5.48700e-13 1.43777e-12 ----------------------------------------------------------------------------------------------------- 16 Cd 1 -1.013241002088554e+00 -1.013241002088803e+00 2.48468e-13 1.66445e-12 2 -3.250569131769329e-02 -3.250569131802346e-02 3.30166e-13 9.16087e-13 3 -3.061596186950806e-01 -3.061596186941733e-01 9.07330e-13 1.28070e-12 ----------------------------------------------------------------------------------------------------- 17 Cd 1 -6.186527888455569e-01 -6.186527888455674e-01 1.05471e-14 1.47160e-12 2 -5.724299887846402e-01 -5.724299887844283e-01 2.11942e-13 8.27449e-13 3 -3.854399214095016e-01 -3.854399214094621e-01 3.94684e-14 2.32864e-12 ----------------------------------------------------------------------------------------------------- 18 Cd 1 9.353063108398474e-01 9.353063108393487e-01 4.98712e-13 5.75784e-12 2 6.887189148959494e-01 6.887189148954639e-01 4.85501e-13 8.27005e-13 3 -6.102121040636724e-01 -6.102121040637525e-01 8.00471e-14 2.35367e-14 ----------------------------------------------------------------------------------------------------- 19 Au 1 1.467608968938565e-01 1.467608968925589e-01 1.29763e-12 1.25205e-12 2 -2.714374417943402e-01 -2.714374417944840e-01 1.43774e-13 2.25758e-12 3 3.831110860160170e-01 3.831110860160327e-01 1.56541e-14 3.87573e-12 ----------------------------------------------------------------------------------------------------- 20 Cd 1 -2.620933375123134e-01 -2.620933375114540e-01 8.59424e-13 4.62269e-12 2 -4.253048308588690e-02 -4.253048308581463e-02 7.22686e-14 6.16808e-12 3 3.021220472215180e-01 3.021220472214683e-01 4.97380e-14 5.18208e-12 ----------------------------------------------------------------------------------------------------- 21 Au 1 2.610355571537473e-01 2.610355571543330e-01 5.85754e-13 5.31963e-12 2 1.427547367941075e-01 1.427547367941287e-01 2.12053e-14 1.60208e-12 3 4.559663602097603e-01 4.559663602099679e-01 2.07556e-13 4.51889e-12 ----------------------------------------------------------------------------------------------------- 22 Cd 1 3.286046457446988e-01 3.286046457446897e-01 9.04832e-15 1.46194e-12 2 2.189449031956322e-01 2.189449031964789e-01 8.46739e-13 1.38728e-12 3 -6.299914606374868e-01 -6.299914606372559e-01 2.30926e-13 3.38041e-12 ----------------------------------------------------------------------------------------------------- 23 Cd 1 5.597237888391253e-01 5.597237888392012e-01 7.58282e-14 1.65845e-11 * 2 -7.361384802530543e-01 -7.361384802530029e-01 5.14033e-14 5.11335e-12 3 2.753304541147001e-01 2.753304541143110e-01 3.89133e-13 2.44427e-12 ----------------------------------------------------------------------------------------------------- 24 Au 1 -6.670336449403015e-01 -6.670336449407429e-01 4.41425e-13 1.32788e-11 * 2 6.629876568649961e-01 6.629876568651389e-01 1.42886e-13 1.22791e-13 3 1.981845113715136e-02 1.981845113778631e-02 6.34950e-13 1.63125e-12 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -1.302884170656401e+00 -1.302884170655903e+00 4.98268e-13 1.10378e-12 2 -3.984036912056568e-01 -3.984036912052806e-01 3.76199e-13 3.77293e-12 3 1.952440645870835e-01 1.952440645872182e-01 1.34726e-13 2.65227e-12 ----------------------------------------------------------------------------------------------------- 26 Au 1 6.616333499259496e-01 6.616333499258603e-01 8.92619e-14 1.35680e-12 2 9.018360001806082e-01 9.018360001801592e-01 4.48974e-13 1.40554e-12 3 3.674213787790648e-01 3.674213787785728e-01 4.91995e-13 4.66399e-12 ----------------------------------------------------------------------------------------------------- 27 Au 1 6.006174029283950e-01 6.006174029302586e-01 1.86351e-12 2.55451e-12 2 2.117948685879049e-01 2.117948685880003e-01 9.53682e-14 7.17038e-13 3 2.445005285991647e-01 2.445005285993821e-01 2.17382e-13 1.42733e-12 ----------------------------------------------------------------------------------------------------- 28 Cd 1 4.891480445531961e-02 4.891480445652168e-02 1.20207e-12 1.39724e-12 2 8.246523188172988e-03 8.246523188283001e-03 1.10013e-13 1.39781e-12 3 -1.037413736961521e-02 -1.037413737005280e-02 4.37594e-13 2.21941e-12 ----------------------------------------------------------------------------------------------------- 29 Au 1 1.455135532812807e-01 1.455135532808756e-01 4.05093e-13 4.35088e-12 2 -2.280371964442222e-01 -2.280371964440436e-01 1.78635e-13 7.34052e-13 3 3.813695604778009e-01 3.813695604773420e-01 4.58911e-13 3.06181e-11 * ----------------------------------------------------------------------------------------------------- 30 Cd 1 6.714216575928791e-01 6.714216575927603e-01 1.18794e-13 2.73215e-12 2 -7.946131594901920e-02 -7.946131594893910e-02 8.01026e-14 2.25733e-12 3 6.886275579338226e-01 6.886275579347466e-01 9.24039e-13 2.59626e-12 ----------------------------------------------------------------------------------------------------- 31 Au 1 8.284306669034702e-02 8.284306668990353e-02 4.43492e-13 3.99809e-12 2 -3.672072762638022e-01 -3.672072762642273e-01 4.25104e-13 2.88131e-12 3 -1.733761721916209e-01 -1.733761721918788e-01 2.57905e-13 2.90573e-13 ----------------------------------------------------------------------------------------------------- 32 Cd 1 -4.950868235869950e-01 -4.950868235866218e-01 3.73201e-13 3.60095e-12 2 2.439178015803297e-01 2.439178015803484e-01 1.86795e-14 5.42627e-12 3 -5.841932952036948e-02 -5.841932952067475e-02 3.05277e-13 3.05028e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 4.21813e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.11708e-10 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 8.11708e-10 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.