!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003 Supported species : 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 = Mg | a0 = 4.40720748901 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 -4.151825039193056e-01 -2.570613572623854e-01 1.58121e-01 2.42134e-07 2 -3.754570888234575e-01 -3.959227353190564e-01 2.04656e-02 3.61778e-10 3 -9.708883605215721e-01 -6.081655756552374e-01 3.62723e-01 5.91005e-08 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -1.490861466443401e+00 -3.700411561868209e-01 1.12082e+00 8.07409e-10 2 8.842832819418273e-01 1.054619071048218e+00 1.70336e-01 7.15305e-08 3 1.269867762932858e+00 6.598056098396565e-02 1.20389e+00 2.97543e-08 ----------------------------------------------------------------------------------------------------- 3 Mg 1 1.765200037781330e+00 8.625603134224193e-01 9.02640e-01 1.42260e-09 2 7.102228766241191e-01 -2.010328466239677e-01 9.11256e-01 1.76940e-08 3 -3.506810047952066e-01 4.905950662768230e-03 3.55587e-01 1.81183e-08 ----------------------------------------------------------------------------------------------------- 4 Mg 1 1.122238066327861e+00 -2.560302508281044e-02 1.14784e+00 1.08236e-09 2 4.708053480079343e-01 7.063542177281720e-01 2.35549e-01 5.79283e-08 3 4.032128313127353e-01 4.062732711232190e-01 3.06044e-03 2.18005e-10 ----------------------------------------------------------------------------------------------------- 5 Mg 1 5.693192894431083e-01 3.601324774278148e-01 2.09187e-01 2.09509e-09 2 -9.916226556453309e-01 -1.196927891905168e+00 2.05305e-01 8.37903e-08 3 8.305987281467447e-01 4.708942920076561e-02 7.83509e-01 8.58085e-09 ----------------------------------------------------------------------------------------------------- 6 Mg 1 -2.995440560165050e-02 -7.868656829743328e-03 2.20857e-02 1.80176e-07 2 9.727338070226713e-01 6.102858621590548e-01 3.62448e-01 2.97410e-09 3 2.248581544338811e-01 -1.660308924373778e-02 2.41461e-01 1.79956e-09 ----------------------------------------------------------------------------------------------------- 7 Mg 1 1.139509235566056e-01 4.529769384886725e-01 3.39026e-01 1.36155e-09 2 -1.182222843077963e+00 -1.150596830283986e+00 3.16260e-02 1.72201e-08 3 -1.728915825248273e+00 -1.055404972196753e+00 6.73511e-01 3.03234e-07 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -9.074181172062283e-01 -8.489229272820830e-01 5.84952e-02 8.94644e-08 2 -7.768601284625047e-01 -1.245346347491232e-01 6.52325e-01 3.09817e-09 3 -7.971410002030770e-01 -3.088035456748683e-01 4.88337e-01 7.28721e-08 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -3.844796228315587e-01 -5.848177984395120e-01 2.00338e-01 6.97449e-10 2 -7.448152892313156e-01 -4.766448213689655e-01 2.68170e-01 1.77316e-08 3 -5.605128055805567e-01 -4.682296647463663e-01 9.22831e-02 2.87579e-07 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -9.039983637797214e-01 -3.530773540355988e-02 8.68691e-01 6.01410e-08 2 3.704346943124063e-01 5.256286724765831e-01 1.55194e-01 6.11009e-11 3 -9.044962603879233e-01 -9.074719778683562e-01 2.97572e-03 6.58745e-08 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -4.949604035490303e-01 2.576668989283712e-02 5.20727e-01 6.50284e-08 2 -5.372537993163867e-01 -4.516507483494806e-01 8.56031e-02 1.79650e-08 3 4.901037465451711e-01 6.842350424009874e-01 1.94131e-01 2.26733e-09 ----------------------------------------------------------------------------------------------------- 12 Mg 1 2.365418913496419e-01 -1.266664969651863e-01 3.63208e-01 2.38255e-07 2 6.851056829200775e-01 4.260457236042989e-01 2.59060e-01 2.11965e-08 3 4.654434854448052e-01 4.638707078890760e-01 1.57278e-03 2.19138e-07 ----------------------------------------------------------------------------------------------------- 13 Mg 1 2.203012441655365e-01 -1.811539871921433e-01 4.01455e-01 1.87673e-07 2 -9.001658839984097e-01 -8.595156177853307e-01 4.06503e-02 6.32848e-08 3 -7.189407952538878e-01 -7.769916799921526e-01 5.80509e-02 2.50743e-07 ----------------------------------------------------------------------------------------------------- 14 Mg 1 4.270382296196357e-01 5.425073458516375e-02 3.72787e-01 9.12301e-07 * 2 3.627403582884932e-01 4.352882975110366e-01 7.25479e-02 2.61891e-10 3 1.106212602714554e+00 -4.510089169338160e-02 1.15131e+00 2.07491e-09 ----------------------------------------------------------------------------------------------------- 15 Mg 1 8.962770373063039e-01 9.803390707001071e-01 8.40620e-02 1.32198e-07 2 -6.871763479900377e-01 -7.061065478006039e-01 1.89302e-02 1.64858e-08 3 -1.963270917125554e-02 1.782593792808815e-01 1.97892e-01 2.68143e-08 ----------------------------------------------------------------------------------------------------- 16 Mg 1 1.292012078398216e+00 6.589073989691294e-01 6.33105e-01 2.78500e-09 2 6.220627619451453e-01 6.510114507617739e-01 2.89487e-02 8.30855e-09 3 4.146998841214888e-02 3.323443258462347e-01 2.90874e-01 9.79485e-08 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -8.015041165685839e-02 -4.812303009118983e-01 4.01080e-01 9.07260e-08 2 4.430960337676800e-01 -1.051389845868307e-01 5.48235e-01 1.06593e-07 3 5.756169378007098e-01 4.771009791290499e-02 5.27907e-01 2.26697e-09 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -8.023490150836610e-01 -1.418604669924790e-01 6.60489e-01 8.43922e-08 2 4.928659660771276e-01 6.923477576335019e-01 1.99482e-01 1.00433e-08 3 -1.709989542860151e-05 -9.777996823236919e-02 9.77629e-02 3.37144e-07 ----------------------------------------------------------------------------------------------------- 19 Mg 1 8.041648480963306e-01 4.196928229214117e-01 3.84472e-01 8.89913e-10 2 -8.570941470376858e-02 -5.854967501456371e-01 4.99787e-01 1.00800e-07 3 -3.380641113858086e-01 1.509689724028547e-01 4.89033e-01 5.03974e-08 ----------------------------------------------------------------------------------------------------- 20 Mg 1 7.755584593522898e-01 -9.557850740000171e-02 8.71137e-01 2.24757e-08 2 8.323582224417982e-01 7.316878364107021e-01 1.00670e-01 8.05490e-08 3 -5.898705351708216e-01 1.502980844385445e-01 7.40169e-01 3.34637e-08 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -1.230316480933083e+00 -6.570385710135992e-01 5.73278e-01 1.03459e-07 2 4.570675666938608e-01 -2.664327372714528e-01 7.23500e-01 3.91414e-09 3 4.168172008079163e-01 1.935249479219240e-01 2.23292e-01 1.93020e-08 ----------------------------------------------------------------------------------------------------- 22 Mg 1 -5.706531212685414e-01 4.305728676667863e-01 1.00123e+00 8.57116e-10 2 1.537866097999130e+00 1.187022550945431e+00 3.50844e-01 6.98932e-08 3 1.775615208013419e+00 8.342131616846332e-01 9.41402e-01 2.92315e-08 ----------------------------------------------------------------------------------------------------- 23 Mg 1 -2.994912920340962e-01 1.198687768491643e-01 4.19360e-01 1.57178e-08 2 -2.253737062051326e-01 -4.432568738369626e-02 1.81048e-01 8.45178e-08 3 4.940361736277440e-01 1.962838257928537e-01 2.97752e-01 1.59961e-07 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -6.997750270144366e-02 -2.243448875161096e-01 1.54367e-01 4.62942e-08 2 -9.619049094555301e-02 4.551104864182798e-01 5.51301e-01 7.53252e-08 3 -1.158384257291172e+00 -6.471171104804988e-03 1.15191e+00 7.13093e-08 ----------------------------------------------------------------------------------------------------- 25 Mg 1 1.923849441936687e-01 -1.615022299255310e-01 3.53887e-01 2.58738e-08 2 -1.184937686802610e+00 -5.251398531279539e-01 6.59798e-01 2.49526e-08 3 8.512504890202605e-01 5.286775903656576e-02 7.98383e-01 3.37139e-08 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -1.526609146574485e+00 -8.460775698063693e-01 6.80532e-01 1.75561e-07 2 3.857794339363700e-01 4.467157748128674e-01 6.09363e-02 2.08126e-09 3 -3.645593022501844e-01 -6.064633268760837e-01 2.41904e-01 8.17008e-08 ----------------------------------------------------------------------------------------------------- 27 Mg 1 2.990919569603602e-01 6.850458633340503e-01 3.85954e-01 4.40238e-07 * 2 -2.047694836298556e+00 -1.933983940216460e+00 1.13711e-01 3.33371e-08 3 -1.969445188394666e-01 -1.360878389068905e-01 6.08567e-02 1.66454e-09 ----------------------------------------------------------------------------------------------------- 28 Mg 1 1.381619829811832e-01 -7.067775079812394e-01 8.44939e-01 4.53162e-07 * 2 7.395317054294898e-01 8.794150174155009e-01 1.39883e-01 2.80231e-07 3 -1.767172784510997e-01 1.075092207805827e-01 2.84226e-01 1.09985e-08 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -4.769092184265975e-02 -4.817669775521602e-01 4.34076e-01 7.21810e-08 2 -5.779263444195798e-01 -4.731262955463467e-01 1.04800e-01 1.18085e-07 3 4.853139900048770e-01 1.985032690064338e-01 2.86811e-01 5.71427e-08 ----------------------------------------------------------------------------------------------------- 30 Mg 1 -1.611804175565911e-01 3.208774521663511e-01 4.82058e-01 3.14831e-08 2 1.650979200118368e-01 6.409100579509612e-01 4.75812e-01 1.16254e-09 3 -4.806794969971379e-02 3.151943731230144e-01 3.63262e-01 5.77716e-08 ----------------------------------------------------------------------------------------------------- 31 Mg 1 4.557903923802560e-01 6.980769161954360e-01 2.42287e-01 1.18208e-07 2 -3.052073076795292e-01 -4.419658358466005e-01 1.36759e-01 3.93427e-08 3 -5.099687256692116e-01 1.089257511325313e-01 6.18894e-01 1.33593e-08 ----------------------------------------------------------------------------------------------------- 32 Mg 1 1.072418110699885e-01 1.645512199466285e-01 5.73094e-02 7.78918e-08 2 5.865620661801665e-01 4.960979714413575e-01 9.04641e-02 7.88747e-10 3 3.385240596834082e-03 4.946145427776838e-01 4.91229e-01 6.73106e-07 * ----------------------------------------------------------------------------------------------------- * 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 = 24, direction = 3: |F_model - F_numer| error = ----------------------- = 1.78007e+02 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 = 4.01923656464 | (Configuration in file "config-Zn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zn 1 1.836404343773099e+00 3.726168383625913e-01 1.46379e+00 9.83203e-08 2 9.326187831552782e-01 -3.482605315000037e-03 9.36101e-01 8.61088e-08 3 8.443791218875842e-01 -1.187753277603266e-01 9.63154e-01 1.76044e-07 ----------------------------------------------------------------------------------------------------- 2 Zn 1 -3.640527089439614e-01 1.328704932192171e-01 4.96923e-01 1.91647e-08 2 -8.533417928814534e-01 -3.122537668210024e-01 5.41088e-01 3.80391e-07 * 3 3.656062306037792e-01 3.340653044116306e-01 3.15409e-02 7.05730e-10 ----------------------------------------------------------------------------------------------------- 3 Zn 1 -5.846089885360718e-01 -4.751460112936374e-03 5.79858e-01 3.45849e-07 * 2 3.667165765173039e-01 2.803137018499480e-01 8.64029e-02 5.11050e-09 3 -7.550326384665706e-01 -1.268124912795504e-01 6.28220e-01 5.49595e-07 * ----------------------------------------------------------------------------------------------------- 4 Zn 1 2.725803810619027e-01 1.671814530030173e-01 1.05399e-01 1.59480e-08 2 -7.393656284102441e-01 -1.498687172610392e-01 5.89497e-01 4.53709e-08 3 -5.853270582276693e-01 1.102427384005830e-01 6.95570e-01 3.21570e-07 ----------------------------------------------------------------------------------------------------- 5 Zn 1 -3.902856813737313e-01 3.234373594798133e-01 7.13723e-01 4.07101e-07 * 2 1.061825973518847e+00 1.027889737684002e+00 3.39362e-02 2.16617e-07 3 1.166023909048061e+00 1.148937666167024e+00 1.70862e-02 4.60033e-07 * ----------------------------------------------------------------------------------------------------- 6 Zn 1 -1.398140418494957e+00 -1.398140411317219e+00 7.17774e-09 1.81037e-08 2 1.106444958836172e-01 1.106444960764718e-01 1.92855e-10 1.89890e-09 3 1.560064107819484e+00 1.560064106423883e+00 1.39560e-09 1.22008e-09 ----------------------------------------------------------------------------------------------------- 7 Zn 1 -1.307886287536814e+00 -1.322319936928711e+00 1.44336e-02 7.17027e-10 2 1.489440559465128e+00 1.497225871145377e+00 7.78531e-03 4.48801e-09 3 -9.236985606714357e-01 -7.339485542803057e-01 1.89750e-01 5.80489e-08 ----------------------------------------------------------------------------------------------------- 8 Zn 1 8.255559576415277e-01 6.907174263637301e-01 1.34839e-01 5.97508e-09 2 -5.857109099233447e-01 -6.491350953482141e-01 6.34242e-02 3.94164e-08 3 -4.865852134406501e-01 -5.576727431907758e-01 7.10875e-02 5.24368e-09 ----------------------------------------------------------------------------------------------------- 9 Zn 1 4.765552446377328e-02 3.791713620722752e-02 9.73839e-03 1.24294e-06 * 2 3.468221981386013e-01 5.081410560892794e-01 1.61319e-01 5.44687e-07 * 3 -5.174551305598407e-03 7.225034351347247e-03 1.23996e-02 1.80577e-09 ----------------------------------------------------------------------------------------------------- 10 Zn 1 -4.488309901664225e-01 -4.488309650304924e-01 2.51359e-08 3.89323e-09 2 -1.278834659239471e+00 -1.278834659166576e+00 7.28957e-11 7.97787e-10 3 1.361606281011106e+00 1.361606280210153e+00 8.00953e-10 2.54850e-09 ----------------------------------------------------------------------------------------------------- 11 Zn 1 4.318403895288839e-01 3.583146686261403e-01 7.35257e-02 3.45082e-09 2 6.825708356464310e-01 5.036500811936384e-01 1.78921e-01 5.59855e-09 3 2.996842589339792e-01 2.113857133314060e-01 8.82985e-02 4.47779e-09 ----------------------------------------------------------------------------------------------------- 12 Zn 1 8.892938153555096e-01 9.009025341695456e-01 1.16087e-02 1.59989e-07 2 -5.416893433742975e-01 -5.406095679102577e-01 1.07978e-03 1.61586e-09 3 -5.354673879598439e-01 -3.953226710773808e-01 1.40145e-01 9.41758e-09 ----------------------------------------------------------------------------------------------------- 13 Zn 1 -1.348613204118384e+00 -1.348613204183477e+00 6.50930e-11 5.74988e-09 2 -1.681105961924431e+00 -1.681105961239340e+00 6.85091e-10 8.73182e-09 3 -6.644788206643479e-01 -6.644788198753674e-01 7.88981e-10 1.39456e-08 ----------------------------------------------------------------------------------------------------- 14 Zn 1 1.363719423418409e+00 1.363719398262670e+00 2.51557e-08 6.40904e-09 2 6.092352717037304e-01 6.092352716543044e-01 4.94260e-11 2.04128e-09 3 5.948160755283556e-01 5.948160753458529e-01 1.82503e-10 3.29850e-09 ----------------------------------------------------------------------------------------------------- 15 Zn 1 7.362341212078889e-01 7.362341248597669e-01 3.65188e-09 2.53528e-09 2 -8.160365573485217e-01 -8.160366719067376e-01 1.14558e-07 2.74425e-08 3 -5.430802295486682e-01 -5.430803804097508e-01 1.50861e-07 3.98421e-08 ----------------------------------------------------------------------------------------------------- 16 Zn 1 -5.919678982440230e-01 -5.919678975420778e-01 7.01945e-10 7.95097e-09 2 9.616756984411423e-01 9.616757021346419e-01 3.69350e-09 1.15720e-08 3 -2.520229121933795e-02 -2.520229321035859e-02 1.99102e-09 3.66204e-08 ----------------------------------------------------------------------------------------------------- 17 Zn 1 1.219695638007451e+00 1.220491081818361e+00 7.95444e-04 4.48031e-09 2 1.080130202328806e+00 1.091186872944249e+00 1.10567e-02 7.98373e-09 3 6.883271590172598e-01 5.331892415780236e-01 1.55138e-01 3.43499e-09 ----------------------------------------------------------------------------------------------------- 18 Zn 1 -4.587719982461210e-01 -4.018379992817158e-01 5.69340e-02 1.13853e-07 2 -4.148415883881865e-01 -3.927843945134225e-01 2.20572e-02 1.96883e-07 3 2.748861324813734e-01 3.466959611426621e-01 7.18098e-02 5.81769e-08 ----------------------------------------------------------------------------------------------------- 19 Zn 1 -3.527623177939618e-01 -4.484239764423057e-01 9.56617e-02 1.96772e-09 2 6.750332828106820e-01 6.772503044024586e-01 2.21702e-03 2.93626e-08 3 -7.900413413725963e-01 -7.917930186874785e-01 1.75168e-03 2.42944e-07 ----------------------------------------------------------------------------------------------------- 20 Zn 1 1.086094011212508e+00 1.092807435546609e+00 6.71342e-03 2.30379e-07 2 7.929916121836944e-02 -3.290728649624113e-01 4.08372e-01 8.54836e-08 3 -9.012423872508512e-01 -8.853822778417638e-01 1.58601e-02 2.16397e-09 ----------------------------------------------------------------------------------------------------- 21 Zn 1 4.918835376680430e-01 7.250273541274377e-03 4.84633e-01 1.29371e-09 2 1.887288084331905e-01 1.938706538455325e-01 5.14185e-03 5.49531e-09 3 3.620944285623873e-01 -1.871230839916779e-01 5.49218e-01 5.41132e-09 ----------------------------------------------------------------------------------------------------- 22 Zn 1 -3.137385784046176e-01 -2.536844166829829e-01 6.00542e-02 3.69061e-08 2 -5.204781855351288e-01 -1.457911642180614e-01 3.74687e-01 5.86571e-08 3 6.014784871978744e-01 1.982966248898425e-01 4.03182e-01 7.26528e-08 ----------------------------------------------------------------------------------------------------- 23 Zn 1 -1.134076667745299e+00 1.168434108393418e-02 1.14576e+00 2.14695e-09 2 1.094883096541868e+00 5.372115910760776e-03 1.08951e+00 1.12122e-08 3 -5.998097069853681e-01 8.362511365760068e-02 6.83435e-01 8.33445e-09 ----------------------------------------------------------------------------------------------------- 24 Zn 1 4.683876206106922e-01 -2.402754346395578e-01 7.08663e-01 5.90648e-09 2 -5.385547532042421e-01 2.018163253507720e-01 7.40371e-01 1.07431e-09 3 -4.617319213998323e-01 -4.325003981911504e-01 2.92315e-02 1.84989e-09 ----------------------------------------------------------------------------------------------------- 25 Zn 1 3.421921619540885e-01 2.988111813172006e-01 4.33810e-02 8.55479e-08 2 5.241062546134513e-01 1.543998093699512e-01 3.69706e-01 1.93544e-06 * 3 3.858186468710404e-01 -3.625628463505668e-03 3.89444e-01 1.11434e-07 ----------------------------------------------------------------------------------------------------- 26 Zn 1 -3.895904105074274e-01 5.193468629067306e-02 4.41525e-01 2.29497e-07 2 -3.897080237539239e-01 -3.484810674980893e-01 4.12270e-02 2.04839e-08 3 5.422786785997483e-01 -7.550334515371433e-02 6.17782e-01 1.22257e-07 ----------------------------------------------------------------------------------------------------- 27 Zn 1 -6.988512672958003e-01 3.742709571018880e-02 7.36278e-01 2.41974e-08 2 6.559605582975008e-01 -1.485920396543177e-02 6.70820e-01 1.95429e-08 3 -6.077693954770882e-01 -5.369800129549633e-01 7.07894e-02 1.84794e-08 ----------------------------------------------------------------------------------------------------- 28 Zn 1 1.524186367968229e+00 1.288050145066090e-01 1.39538e+00 3.36556e-09 2 -1.489786891520168e+00 -1.643256695069084e-01 1.32546e+00 2.22482e-08 3 -7.921911750576058e-01 -3.225911789070633e-02 7.59932e-01 5.56545e-08 ----------------------------------------------------------------------------------------------------- 29 Zn 1 -2.001897816853511e-01 -2.149273152407799e-01 1.47375e-02 8.87076e-09 2 -2.304238216739807e-02 -2.332910783095934e-02 2.86726e-04 4.63071e-07 * 3 9.691496257133136e-01 9.838827917486387e-01 1.47332e-02 6.05971e-09 ----------------------------------------------------------------------------------------------------- 30 Zn 1 -3.054277735050657e-01 -3.054277750005263e-01 1.49546e-09 1.24957e-08 2 -3.790212328221715e-01 -3.790211319355597e-01 1.00887e-07 4.93987e-08 3 5.700540745211073e-01 5.700542448329537e-01 1.70312e-07 1.23103e-08 ----------------------------------------------------------------------------------------------------- 31 Zn 1 -9.407293983501260e-01 -9.392730957873631e-01 1.45630e-03 6.67305e-09 2 2.323094984927291e-01 2.458316697357023e-01 1.35222e-02 4.96617e-09 3 -1.238751672328784e+00 -1.239675083406734e+00 9.23411e-04 3.57699e-09 ----------------------------------------------------------------------------------------------------- 32 Zn 1 -3.071989229238713e-01 -1.464801094948261e-02 2.92551e-01 3.82139e-08 2 -8.404833447136932e-01 -8.395115419898422e-01 9.71803e-04 9.95408e-08 3 -6.706828664202069e-01 -6.939516940505356e-01 2.32688e-02 4.95249e-09 ----------------------------------------------------------------------------------------------------- * 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 = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 2.68793e+02 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 = Mg Zn | a0 = 4.03068802055 | (Configuration in file "config-MgZn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 2.304043700752546e-01 -4.139219060575609e-02 2.71797e-01 2.10340e-08 2 9.507690059160723e-01 -6.565682539730427e-02 1.01643e+00 8.53917e-10 3 2.295889668095064e-01 -1.890094806410824e-01 4.18598e-01 6.64432e-09 ----------------------------------------------------------------------------------------------------- 2 Zn 1 -3.952909697656816e-01 -1.251612118069776e-01 2.70130e-01 4.62403e-10 2 7.231377487824121e-02 4.773354425794467e-01 4.05022e-01 1.01621e-08 3 5.453840956025583e-01 5.755621906523446e-01 3.01781e-02 2.35812e-09 ----------------------------------------------------------------------------------------------------- 3 Zn 1 -5.983095964828515e-01 -5.560478053473613e-01 4.22618e-02 3.80665e-07 2 1.672824304703316e-01 1.461399854766237e-01 2.11424e-02 7.61304e-08 3 -6.256797390219451e-01 -1.366670813954269e-01 4.89013e-01 4.28250e-07 ----------------------------------------------------------------------------------------------------- 4 Zn 1 4.870097626489650e-01 4.905306102221386e-01 3.52085e-03 2.99674e-08 2 -2.665477354597449e-01 -3.616443916003377e-01 9.50967e-02 1.81204e-08 3 -3.760867549068667e-02 6.346083848072470e-01 6.72217e-01 6.24471e-09 ----------------------------------------------------------------------------------------------------- 5 Mg 1 -1.416939434708015e-01 -2.545343576941135e-01 1.12840e-01 9.32955e-09 2 6.796065112625173e-01 -6.395971346519656e-02 7.43566e-01 8.28645e-09 3 5.828572371011688e-01 -1.439877082735866e-01 7.26845e-01 6.67270e-09 ----------------------------------------------------------------------------------------------------- 6 Zn 1 -5.522832451218384e-01 -2.831960491350637e-01 2.69087e-01 7.56875e-09 2 -5.213785418433011e-01 1.036719916953905e-01 6.25051e-01 2.01924e-09 3 8.661546931568086e-01 6.554975076586482e-01 2.10657e-01 5.07410e-08 ----------------------------------------------------------------------------------------------------- 7 Mg 1 -3.722688346640081e-01 2.351114544118558e-01 6.07380e-01 8.78681e-09 2 -2.629081083027093e-01 -9.891188741861661e-01 7.26211e-01 4.74896e-09 3 -1.613182466021338e-01 -8.105559183869331e-01 6.49238e-01 8.51935e-10 ----------------------------------------------------------------------------------------------------- 8 Zn 1 7.306616093196402e-01 4.053510263966785e-01 3.25311e-01 1.25413e-07 2 -5.563460924603276e-01 1.224609605244845e-02 5.68592e-01 8.94895e-10 3 -7.258422302219868e-01 -4.649869562663419e-01 2.60855e-01 4.42293e-09 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -9.713822409498303e-02 -7.691887648651184e-01 6.72051e-01 1.48963e-07 2 -2.013852224349213e+00 -1.440985786990155e+00 5.72866e-01 5.49041e-08 3 4.177024937005846e-01 -6.343014775645470e-01 1.05200e+00 1.17132e-08 ----------------------------------------------------------------------------------------------------- 10 Mg 1 1.144846911442573e+00 1.502646390475155e+00 3.57799e-01 1.66606e-07 2 2.332502524206158e-01 9.125899589231413e-01 6.79340e-01 2.57796e-08 3 4.584260139750304e-01 -7.074154140045766e-01 1.16584e+00 1.76206e-07 ----------------------------------------------------------------------------------------------------- 11 Zn 1 -8.904006371510167e-01 -2.525345651382200e-01 6.37866e-01 2.49908e-07 2 -1.268447443998696e+00 -1.758781006378322e+00 4.90334e-01 3.65020e-07 3 -2.227840177419249e+00 -1.405965942163709e+00 8.21874e-01 9.53959e-07 * ----------------------------------------------------------------------------------------------------- 12 Mg 1 -4.580136920200389e-01 -1.018270157739380e+00 5.60256e-01 2.31207e-07 2 -2.190645703695519e-01 6.582675343608253e-01 8.77332e-01 5.72286e-08 3 6.397033886345411e-01 8.631613522666947e-01 2.23458e-01 7.87346e-09 ----------------------------------------------------------------------------------------------------- 13 Zn 1 3.831776426241463e-01 1.588538557526391e-01 2.24324e-01 1.93836e-08 2 -3.470589529535975e-02 -7.308698797079102e-01 6.96164e-01 2.91709e-09 3 -7.143925077147399e-01 -5.715035977746216e-01 1.42889e-01 2.87602e-09 ----------------------------------------------------------------------------------------------------- 14 Zn 1 -4.538998338267288e-01 -3.486184248816496e-02 4.19038e-01 2.36922e-08 2 -5.529367869324229e-01 -1.627425038352534e-02 5.36663e-01 1.41739e-08 3 2.591236741820100e-01 9.063807713603184e-02 1.68486e-01 1.45552e-07 ----------------------------------------------------------------------------------------------------- 15 Mg 1 5.355616938895691e-01 5.233242581244373e-01 1.22374e-02 4.05528e-07 2 -5.035124212916328e-01 -6.068268382454953e-01 1.03314e-01 2.45422e-07 3 -6.887075920338921e-01 -9.581984139459784e-01 2.69491e-01 5.46130e-09 ----------------------------------------------------------------------------------------------------- 16 Zn 1 6.034797390714121e-01 1.625387296079591e-01 4.40941e-01 6.09068e-09 2 9.762616370244861e-01 8.265279986786394e-01 1.49734e-01 1.00146e-08 3 -7.288584182654725e-02 1.786039168236480e-01 2.51490e-01 1.30349e-09 ----------------------------------------------------------------------------------------------------- 17 Zn 1 8.472694220930609e-01 8.633237738427435e-01 1.60544e-02 1.58509e-09 2 9.729025555120856e-01 6.604942775757058e-01 3.12408e-01 2.23964e-06 * 3 7.724668575632472e-01 3.139050419058240e-01 4.58562e-01 8.98644e-08 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -1.830465158997249e+00 -1.582070298992963e+00 2.48395e-01 1.44895e-07 2 8.999195193840454e-01 9.248321915004595e-01 2.49127e-02 9.06388e-09 3 -1.053593700573340e+00 -1.136355875632445e+00 8.27622e-02 1.13103e-07 ----------------------------------------------------------------------------------------------------- 19 Zn 1 -6.266852346939727e-01 -3.061743842714613e-01 3.20511e-01 1.17669e-06 * 2 -7.660266432681631e-02 -3.345811516324234e-01 2.57978e-01 1.04257e-09 3 -9.290737893806759e-01 -9.459814973110400e-01 1.69077e-02 2.26930e-07 ----------------------------------------------------------------------------------------------------- 20 Mg 1 1.252576096514110e+00 2.401975124499599e-01 1.01238e+00 2.47630e-08 2 -8.115465215385309e-01 -9.150110102379727e-02 7.20045e-01 2.91034e-06 * 3 -8.513666762314045e-01 -2.367042032631829e-01 6.14662e-01 2.28116e-06 * ----------------------------------------------------------------------------------------------------- 21 Zn 1 1.185821874204714e+00 5.715774574431431e-01 6.14244e-01 1.41868e-06 * 2 -9.694249645649349e-01 -8.599221010338618e-01 1.09503e-01 1.77142e-06 * 3 4.539946186564127e-01 5.173281595233994e-01 6.33335e-02 1.89903e-07 ----------------------------------------------------------------------------------------------------- 22 Mg 1 -6.483278865942090e-01 -6.441794376454528e-01 4.14845e-03 8.82185e-08 2 1.180958109761427e+00 1.253914349283049e+00 7.29562e-02 3.39725e-08 3 2.679991736656475e-01 3.488697956302415e-01 8.08706e-02 2.57997e-08 ----------------------------------------------------------------------------------------------------- 23 Mg 1 -4.027035062568823e-01 -1.671665644121051e-01 2.35537e-01 3.14882e-08 2 3.910350077697726e-01 -2.570177107657975e-01 6.48053e-01 1.56417e-07 3 -7.498312466507131e-01 1.436199755192156e-01 8.93451e-01 1.48872e-07 ----------------------------------------------------------------------------------------------------- 24 Mg 1 5.981602316365058e-01 7.908092705023395e-01 1.92649e-01 7.05591e-09 2 5.875624776352677e-01 6.013656057532136e-01 1.38031e-02 2.50362e-09 3 1.112480380600284e+00 1.075204959037673e+00 3.72754e-02 5.50294e-08 ----------------------------------------------------------------------------------------------------- 25 Zn 1 2.459084408020410e-01 2.261341101912653e-01 1.97743e-02 2.78309e-06 * 2 1.037972044452322e-01 -3.804795942121694e-01 4.84277e-01 1.37909e-06 * 3 4.270965960758200e-01 2.308523460461282e-01 1.96244e-01 1.38081e-07 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -2.736963725632895e-02 -2.103391365654715e-01 1.82969e-01 9.69307e-08 2 1.194179893633669e+00 1.114871499275328e+00 7.93084e-02 1.87363e-07 3 1.188495259552390e+00 1.363136040254757e+00 1.74641e-01 1.08920e-07 ----------------------------------------------------------------------------------------------------- 27 Zn 1 -6.311245685574591e-01 -1.742898060988712e-01 4.56835e-01 1.04403e-07 2 4.505211161116725e-01 -1.196447188963315e-01 5.70166e-01 1.28668e-08 3 -3.406893941020646e-01 -2.902187636728719e-01 5.04706e-02 1.83782e-07 ----------------------------------------------------------------------------------------------------- 28 Zn 1 1.593294929386953e+00 1.470959424146653e-01 1.44620e+00 3.56959e-09 2 -4.192867823298154e-01 -1.432884531651119e-01 2.75998e-01 6.03616e-09 3 -5.727917615634518e-01 -1.129995933135664e-01 4.59792e-01 2.78815e-09 ----------------------------------------------------------------------------------------------------- 29 Zn 1 2.019477633771544e-01 -1.813073671838658e-01 3.83255e-01 1.55624e-08 2 7.260765740763182e-01 8.977717046232429e-02 6.36299e-01 5.80829e-09 3 1.517814884714773e+00 8.840456934678441e-01 6.33769e-01 2.82607e-07 ----------------------------------------------------------------------------------------------------- 30 Mg 1 -5.072795186560097e-01 4.272040433464429e-01 9.34484e-01 6.61609e-08 2 -7.121138420071817e-02 6.259861446728567e-01 6.97198e-01 2.17745e-07 3 1.526190057537937e-01 -1.207543644669969e-01 2.73373e-01 1.08854e-09 ----------------------------------------------------------------------------------------------------- 31 Mg 1 -4.337981084233786e-01 2.743663557886019e-02 4.61235e-01 5.80052e-08 2 -6.090771509171147e-01 -3.485961450244295e-01 2.60481e-01 7.28710e-08 3 -6.280464915696163e-01 1.324970505154813e-01 7.60544e-01 4.09575e-08 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -9.730678910526603e-01 -1.714234568385473e-01 8.01644e-01 2.35474e-09 2 -4.295867821208650e-01 1.611262912895664e-01 5.90713e-01 8.95485e-10 3 4.877607306578709e-01 8.580724737995710e-01 3.70312e-01 4.03236e-08 ----------------------------------------------------------------------------------------------------- * 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 = 8, direction = 2: |F_model - F_numer| error = ----------------------- = 4.64305e+01 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.68793e+02 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: F Comment: The letter grade F was assigned because the normalized error in the computation was 2.68793e+02 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.