!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Dynamo_Mendelev_Asta_AlMg__MO_658278549784_004 Supported species : Al Mg 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 = 4.0452709198 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 5.567355686199721e-01 5.567355685369094e-01 8.30627e-11 2.20457e-10 2 2.584932822427853e-01 2.584932822836749e-01 4.08895e-11 2.30320e-10 3 2.666675420130487e-01 2.666675419611222e-01 5.19265e-11 4.82156e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -4.021344430650782e-01 -4.021344429515107e-01 1.13568e-10 3.34187e-10 2 3.938647420800977e-01 3.938647420854668e-01 5.36909e-12 3.10797e-10 3 6.956123114859909e-01 6.956123114941949e-01 8.20399e-12 6.50614e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 2.377814992360331e-01 2.377814991284428e-01 1.07590e-10 1.63237e-09 2 5.040490422138100e-01 5.040490422197178e-01 5.90783e-12 2.06009e-10 3 -2.187285941496145e-01 -2.187285941484603e-01 1.15424e-12 1.94667e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 7.260955080582764e-01 7.260955081603567e-01 1.02080e-10 3.86270e-10 2 1.960401886754273e-01 1.960401887331073e-01 5.76800e-11 9.85540e-10 3 2.288974092710078e-01 2.288974092179849e-01 5.30229e-11 1.86984e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 2.052829519108136e-01 2.052829518734513e-01 3.73623e-11 1.96466e-10 2 2.359983492770179e-01 2.359983492693100e-01 7.70789e-12 3.80785e-10 3 4.818768952987145e-01 4.818768952829178e-01 1.57966e-11 4.69276e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -7.020328991270627e-01 -7.020328991656719e-01 3.86092e-11 7.12951e-11 2 3.682110722162000e-01 3.682110723883913e-01 1.72191e-10 3.78628e-10 3 7.169849999335554e-01 7.169849999242792e-01 9.27614e-12 2.87469e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 5.907224154964904e-02 5.907224154250166e-02 7.14738e-12 1.46434e-10 2 -6.236685337513588e-01 -6.236685338449185e-01 9.35597e-11 3.80537e-10 3 -9.292608296179000e-01 -9.292608295978109e-01 2.00892e-11 1.11737e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -8.017454086295708e-01 -8.017454086126271e-01 1.69437e-11 7.77691e-10 2 -7.922146503793598e-01 -7.922146503752268e-01 4.13303e-12 1.19716e-08 * 3 -4.301431460580369e-01 -4.301431460507305e-01 7.30649e-12 1.80299e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 6.235942832336103e-02 6.235942809701548e-02 2.26346e-10 2.43337e-10 2 -5.105772456973747e-01 -5.105772456123776e-01 8.49971e-11 4.60057e-10 3 4.458822557417699e-02 4.458822565069713e-02 7.65201e-11 4.57958e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -2.601173722695294e-01 -2.601173722806081e-01 1.10787e-11 1.41600e-10 2 1.277455782252968e-01 1.277455783188733e-01 9.35765e-11 3.66295e-10 3 -2.918642502889393e-01 -2.918642501835266e-01 1.05413e-10 4.71075e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -4.426473906715893e-01 -4.426473907784258e-01 1.06836e-10 5.68912e-10 2 -6.012987865881544e-01 -6.012987868284476e-01 2.40293e-10 1.00363e-08 * 3 1.152808764678948e+00 1.152808764608377e+00 7.05707e-11 8.65287e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 5.396147891907469e-01 5.396147892361816e-01 4.54347e-11 1.51204e-10 2 -1.687017775005173e-01 -1.687017776622769e-01 1.61760e-10 1.49502e-09 3 2.665628736266918e-01 2.665628736041087e-01 2.25832e-11 6.82435e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.255977854463531e-01 -1.255977856626556e-01 2.16303e-10 1.01228e-09 2 -7.250289509019102e-01 -7.250289508739612e-01 2.79490e-11 1.47363e-10 3 -1.123389197655323e+00 -1.123389197643692e+00 1.16314e-11 1.77331e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -4.559037661283190e-01 -4.559037660727188e-01 5.56002e-11 2.19604e-10 2 -2.390282556901347e-01 -2.390282556477166e-01 4.24182e-11 3.73981e-10 3 4.468922358444823e-01 4.468922359361259e-01 9.16436e-11 1.89731e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.026164828698918e+00 1.026164828904267e+00 2.05349e-10 1.04040e-09 2 -5.746094216496855e-01 -5.746094216373986e-01 1.22869e-11 4.08358e-10 3 -8.798296428658495e-02 -8.798296475044935e-02 4.63864e-10 2.97388e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 5.331311724268766e-01 5.331311725581939e-01 1.31317e-10 3.96013e-10 2 7.581905800689582e-01 7.581905800064032e-01 6.25551e-11 9.46470e-11 3 4.521055876754753e-01 4.521055875083514e-01 1.67124e-10 5.02360e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 1.837899991276103e-01 1.837899990709877e-01 5.66226e-11 9.70955e-11 2 3.952437963862726e-01 3.952437964240683e-01 3.77957e-11 1.45771e-10 3 -2.886779961711262e-01 -2.886779960150299e-01 1.56096e-10 3.00049e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.570495617483137e-03 2.570495683196831e-03 6.57137e-11 2.96970e-09 * 2 7.300723950797995e-01 7.300723951000078e-01 2.02083e-11 6.37727e-10 3 1.382069253057699e-01 1.382069251815763e-01 1.24194e-10 7.52348e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 1.943405364012654e-01 1.943405363669417e-01 3.43237e-11 2.85011e-09 * 2 2.414134075425616e-01 2.414134075949056e-01 5.23440e-11 3.01545e-10 3 -3.058872540622427e-01 -3.058872541588956e-01 9.66529e-11 6.82654e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 6.555112075848560e-01 6.555112075490698e-01 3.57863e-11 1.12697e-10 2 4.287938031309988e-01 4.287938030951831e-01 3.58157e-11 8.94561e-11 3 -5.778438720290409e-01 -5.778438720098672e-01 1.91737e-11 7.79434e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -7.127378344306898e-01 -7.127378345167101e-01 8.60203e-11 7.01185e-10 2 4.079873574506123e-01 4.079873574161190e-01 3.44934e-11 1.15922e-09 3 2.645349246463545e-01 2.645349247715986e-01 1.25244e-10 1.29356e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 -2.075191387005574e-01 -2.075191387011682e-01 6.10872e-13 3.33735e-10 2 1.106610192902270e+00 1.106610193008752e+00 1.06482e-10 6.17724e-10 3 9.363107802251226e-01 9.363107802235530e-01 1.56963e-12 1.30596e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 -5.942888409430997e-01 -5.942888409593596e-01 1.62599e-11 1.03593e-10 2 4.674435592211142e-01 4.674435591565959e-01 6.45183e-11 2.00467e-10 3 -4.813862746445025e-01 -4.813862746205324e-01 2.39701e-11 1.11226e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 3.320789069367807e-01 3.320789068165000e-01 1.20281e-10 3.07216e-10 2 2.032233370136410e-01 2.032233370703580e-01 5.67171e-11 4.12440e-10 3 -7.374222364345699e-01 -7.374222361885298e-01 2.46040e-10 5.49909e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 6.337662369889210e-01 6.337662369548663e-01 3.40546e-11 4.33098e-10 2 -4.640739780551768e-01 -4.640739780581816e-01 3.00476e-12 2.92517e-10 3 1.074992614383432e-01 1.074992613721824e-01 6.61608e-11 6.91772e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -5.135368190603362e-01 -5.135368190490919e-01 1.12443e-11 3.81833e-10 2 8.795859902059246e-04 8.795860377145474e-04 4.75086e-11 6.59884e-10 3 -7.420531299811137e-01 -7.420531295338989e-01 4.47215e-10 2.43449e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.072753365777330e+00 1.072753365803846e+00 2.65155e-11 7.67810e-10 2 -2.736677340626959e+00 -2.736677340674542e+00 4.75828e-11 1.07147e-09 3 -2.827923538547368e-01 -2.827923539698669e-01 1.15130e-10 7.23797e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.319736977660029e+00 -1.319736977692878e+00 3.28493e-11 7.32353e-10 2 1.391019359998043e+00 1.391019360015225e+00 1.71823e-11 5.33471e-10 3 -2.154934627729964e-01 -2.154934628287670e-01 5.57706e-11 1.35430e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -6.756743557788333e-01 -6.756743558078802e-01 2.90469e-11 8.76512e-10 2 -8.065869149338524e-01 -8.065869148623683e-01 7.14840e-11 3.48647e-10 3 2.433525951655711e-01 2.433525953088574e-01 1.43286e-10 4.74558e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -3.338030269213401e-01 -3.338030269027387e-01 1.86013e-11 4.03984e-10 2 3.358983494349719e-01 3.358983493303948e-01 1.04577e-10 3.47572e-09 * 3 1.671877039630859e-01 1.671877040164451e-01 5.33593e-11 3.42673e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 4.626018954518738e-01 4.626018954269066e-01 2.49672e-11 1.19918e-09 2 -9.613544855363924e-01 -9.613544855382239e-01 1.83153e-12 1.34286e-10 3 7.792407371849375e-03 7.792407367653064e-03 4.19631e-12 5.04368e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 6.382542693162047e-02 6.382542694905756e-02 1.74371e-11 3.47297e-10 2 6.526423621607937e-01 6.526423621926954e-01 3.19017e-11 4.10521e-10 3 9.504411848854077e-02 9.504411845004196e-02 3.84988e-11 2.01792e-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 dicontinuities. Maximum error obtained for particle = 26, direction = 2: |F_model - F_numer| error = --------------------------------- = 5.40125e-08 max{(|F_model|+|F_numer|)/2, 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 = 4.49542617798 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 2.191236559152503e-02 2.191236553548257e-02 5.60425e-11 5.73112e-10 2 -6.024249100165737e-01 -6.024249101242284e-01 1.07655e-10 3.92448e-10 3 -4.498408513582910e-01 -4.498408513433351e-01 1.49559e-11 7.20157e-10 ----------------------------------------------------------------------------------------------------- 2 Mg 1 1.192274494031569e+00 1.192274493952740e+00 7.88287e-11 8.89212e-10 2 -4.956991637503613e-01 -4.956991637472712e-01 3.09008e-12 9.88925e-10 3 -9.514373397455454e-02 -9.514373398565251e-02 1.10980e-11 3.60570e-10 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -7.441135480488545e-01 -7.441135480728768e-01 2.40222e-11 8.14293e-10 2 7.966499452650483e-02 7.966499457047430e-02 4.39695e-11 5.14949e-10 3 -3.225007666488437e-02 -3.225007672747054e-02 6.25862e-11 3.26363e-10 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -3.040890805981517e-01 -3.040890805863259e-01 1.18257e-11 1.31155e-09 2 6.009063971912028e-01 6.009063972878372e-01 9.66345e-11 5.62036e-09 * 3 1.229731515047284e+00 1.229731515153125e+00 1.05841e-10 1.02684e-10 ----------------------------------------------------------------------------------------------------- 5 Mg 1 -3.123787614049018e-01 -3.123787615526123e-01 1.47711e-10 7.32750e-10 2 -1.333357272118775e-01 -1.333357271949252e-01 1.69523e-11 6.34918e-10 3 -9.830631452456997e-01 -9.830631451440751e-01 1.01625e-10 7.32729e-10 ----------------------------------------------------------------------------------------------------- 6 Mg 1 6.459077095151720e-01 6.459077094976990e-01 1.74729e-11 2.43603e-10 2 -5.175538750732146e-01 -5.175538750961027e-01 2.28881e-11 5.15024e-10 3 -5.115665574835302e-01 -5.115665574560688e-01 2.74614e-11 2.19007e-10 ----------------------------------------------------------------------------------------------------- 7 Mg 1 6.532958128356240e-01 6.532958128193382e-01 1.62858e-11 1.29709e-09 2 -1.541870726143894e-01 -1.541870726440153e-01 2.96259e-11 7.50198e-10 3 2.939009672901282e-01 2.939009673033403e-01 1.32121e-11 1.46761e-10 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -9.732302456361646e-01 -9.732302456258864e-01 1.02781e-11 8.47547e-10 2 1.354213174210457e+00 1.354213174107985e+00 1.02472e-10 5.28738e-10 3 4.564725750043350e-01 4.564725749751131e-01 2.92220e-11 2.12046e-10 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -5.002128829843174e-01 -5.002128829810087e-01 3.30869e-12 8.86146e-10 2 6.688067862674874e-01 6.688067862761384e-01 8.65108e-12 4.44787e-10 3 -1.632552773412370e-01 -1.632552773013050e-01 3.99319e-11 1.38489e-10 ----------------------------------------------------------------------------------------------------- 10 Mg 1 1.249290899096245e-01 1.249290899346760e-01 2.50515e-11 4.70378e-10 2 -1.832312542740804e-01 -1.832312541664605e-01 1.07620e-10 2.47665e-10 3 -3.072019730154381e-01 -3.072019731457549e-01 1.30317e-10 1.67554e-10 ----------------------------------------------------------------------------------------------------- 11 Mg 1 1.099483487957611e+00 1.099483487976432e+00 1.88203e-11 5.24724e-10 2 -7.739344797705797e-01 -7.739344797986676e-01 2.80879e-11 2.93355e-10 3 3.070146072553225e-01 3.070146073298701e-01 7.45475e-11 4.81449e-10 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -4.154176900669520e-01 -4.154176900712598e-01 4.30789e-12 3.39130e-10 2 2.624935033193780e-01 2.624935032298505e-01 8.95276e-11 4.89075e-10 3 3.478341579656926e-01 3.478341579768093e-01 1.11167e-11 3.12860e-10 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -3.445696306277681e-01 -3.445696306423078e-01 1.45397e-11 2.03469e-09 2 6.583571521230925e-01 6.583571521085674e-01 1.45252e-11 3.99727e-10 3 3.996024261792628e-01 3.996024261710187e-01 8.24413e-12 1.34606e-10 ----------------------------------------------------------------------------------------------------- 14 Mg 1 -4.513693780560889e-01 -4.513693780509226e-01 5.16626e-12 1.11653e-10 2 -3.764555570692241e-01 -3.764555570270876e-01 4.21365e-11 1.94537e-10 3 2.790196639939481e-01 2.790196640196346e-01 2.56865e-11 2.42288e-10 ----------------------------------------------------------------------------------------------------- 15 Mg 1 1.477544729111059e-01 1.477544728780955e-01 3.30104e-11 3.99509e-09 * 2 7.391865137661375e-01 7.391865137532277e-01 1.29098e-11 3.18870e-10 3 -2.985179181713870e-01 -2.985179181651237e-01 6.26321e-12 3.49693e-10 ----------------------------------------------------------------------------------------------------- 16 Mg 1 4.343841025657346e-01 4.343841025708062e-01 5.07161e-12 2.17857e-10 2 -4.448335490201510e-01 -4.448335491155493e-01 9.53984e-11 7.30157e-10 3 1.019522928127828e-01 1.019522928661304e-01 5.33476e-11 2.41721e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -4.351372532981459e-03 -4.351372519244844e-03 1.37366e-11 3.02745e-10 2 -9.941231156035304e-01 -9.941231155895527e-01 1.39777e-11 2.51401e-10 3 -1.150974613074778e+00 -1.150974613180219e+00 1.05440e-10 4.02699e-10 ----------------------------------------------------------------------------------------------------- 18 Mg 1 1.292689693944767e+00 1.292689694069744e+00 1.24976e-10 1.92468e-09 2 -3.628924990037888e-01 -3.628924991470636e-01 1.43275e-10 3.75200e-10 3 -3.278451091260132e-01 -3.278451092053355e-01 7.93223e-11 1.64515e-09 ----------------------------------------------------------------------------------------------------- 19 Mg 1 2.785595910698582e-01 2.785595911002841e-01 3.04259e-11 4.48245e-10 2 4.086981188176956e-01 4.086981189133833e-01 9.56876e-11 3.45578e-10 3 -2.702220084974558e-01 -2.702220085476973e-01 5.02416e-11 4.23754e-10 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -1.439123113805934e-01 -1.439123113480455e-01 3.25479e-11 4.17027e-10 2 7.370615887723481e-01 7.370615887436532e-01 2.86948e-11 4.06412e-09 * 3 9.317926328573702e-01 9.317926327792131e-01 7.81571e-11 4.87296e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 1.332980015514511e-02 1.332980013281308e-02 2.23320e-11 3.50707e-10 2 -1.417568810610769e-01 -1.417568810638392e-01 2.76232e-12 7.91346e-10 3 1.262745858559444e+00 1.262745858548613e+00 1.08313e-11 1.19262e-10 ----------------------------------------------------------------------------------------------------- 22 Mg 1 1.412473229152558e-01 1.412473228370921e-01 7.81637e-11 2.05394e-10 2 -3.496021296999726e-01 -3.496021296630905e-01 3.68821e-11 7.58601e-10 3 4.862803299778752e-01 4.862803300661787e-01 8.83035e-11 2.53401e-10 ----------------------------------------------------------------------------------------------------- 23 Mg 1 -3.807183441866450e-01 -3.807183442056112e-01 1.89663e-11 1.58583e-10 2 4.108381426457932e-01 4.108381426538965e-01 8.10335e-12 7.85294e-10 3 -3.518033388699583e-01 -3.518033388611130e-01 8.84531e-12 3.74661e-10 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -3.226456077219007e-01 -3.226456077980695e-01 7.61688e-11 1.57650e-09 2 -5.708168888319625e-01 -5.708168888946074e-01 6.26449e-11 6.74333e-10 3 -4.106699272327105e-01 -4.106699272291150e-01 3.59546e-12 4.15688e-10 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -8.806514785455691e-01 -8.806514784510340e-01 9.45352e-11 6.13963e-10 2 5.509473180351493e-01 5.509473178447805e-01 1.90369e-10 1.25083e-10 3 -5.398634989582040e-01 -5.398634990372181e-01 7.90141e-11 1.75502e-09 ----------------------------------------------------------------------------------------------------- 26 Mg 1 3.307718173103280e-01 3.307718173473223e-01 3.69943e-11 6.34849e-10 2 -5.240976578799456e-01 -5.240976578537315e-01 2.62140e-11 3.21188e-10 3 -5.277179301897819e-01 -5.277179301598149e-01 2.99669e-11 6.08126e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 8.952487973002388e-01 8.952487971623991e-01 1.37840e-10 8.02648e-10 2 2.513047813448133e-01 2.513047813674928e-01 2.26795e-11 1.50070e-10 3 4.043288111572099e-01 4.043288111686097e-01 1.13998e-11 2.68093e-10 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -2.503455020930289e-01 -2.503455020793849e-01 1.36440e-11 3.76804e-10 2 -2.794950341074745e-02 -2.794950344687734e-02 3.61299e-11 4.03707e-10 3 1.670295668807454e-01 1.670295669021347e-01 2.13893e-11 3.58080e-10 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -1.330113681218620e+00 -1.330113681196298e+00 2.23215e-11 7.63227e-10 2 -1.432435422070751e-01 -1.432435420489551e-01 1.58120e-10 1.71007e-09 3 3.852827205029375e-01 3.852827204117830e-01 9.11546e-11 4.22776e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 6.400370972277114e-01 6.400370972271732e-01 5.38236e-13 3.91802e-10 2 4.049310292552764e-01 4.049310292327100e-01 2.25663e-11 3.13233e-10 3 -7.859090328220002e-01 -7.859090328314020e-01 9.40181e-12 2.22868e-09 * ----------------------------------------------------------------------------------------------------- 31 Mg 1 5.184527783170527e-01 5.184527782938212e-01 2.32315e-11 7.34793e-10 2 -4.876303745737771e-01 -4.876303745806808e-01 6.90364e-12 4.57770e-10 3 -8.557375592498603e-02 -8.557375597086569e-02 4.58797e-11 1.26647e-10 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -1.072158918455786e+00 -1.072158918458855e+00 3.06821e-12 1.67321e-09 2 1.563586807969932e-01 1.563586808187056e-01 2.17124e-11 3.37480e-10 3 2.384306224665700e-01 2.384306226177873e-01 1.51217e-10 2.35424e-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 = 17, direction = 1: |F_model - F_numer| error = --------------------------------- = 3.15685e-09 max{(|F_model|+|F_numer|)/2, 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 | a0 = 4.06831644724 | (Configuration in file "config-AlMg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 8.226692696093930e-01 8.226692696507624e-01 4.13694e-11 2.36129e-10 2 6.746035883287186e-01 6.746035883014826e-01 2.72360e-11 7.54231e-11 3 9.627116098967650e-01 9.627116098590703e-01 3.76946e-11 3.12390e-10 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -9.384603118610573e-01 -9.384603118951497e-01 3.40924e-11 8.19196e-10 2 5.799024147770303e-02 5.799024153747555e-02 5.97725e-11 1.22362e-09 3 -7.213143986033578e-01 -7.213143985782277e-01 2.51301e-11 9.66208e-10 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -9.227666745795383e-01 -9.227666745917460e-01 1.22077e-11 3.29335e-10 2 -6.683081292946643e-01 -6.683081292155691e-01 7.90952e-11 3.44902e-10 3 -2.557958925322457e+00 -2.557958925336078e+00 1.36202e-11 1.53384e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 -2.861670235792426e-01 -2.861670240237212e-01 4.44479e-10 1.70287e-09 2 -4.217577647945838e-01 -4.217577648752815e-01 8.06977e-11 1.49348e-09 3 -7.118410297190587e-01 -7.118410292884623e-01 4.30596e-10 6.53628e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 5.067916363845619e-01 5.067916364285333e-01 4.39714e-11 8.59768e-11 2 -7.458923779605650e-01 -7.458923779878139e-01 2.72490e-11 1.05060e-10 3 -5.367202941121590e-01 -5.367202941972469e-01 8.50878e-11 2.02695e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -7.399523764455107e-01 -7.399523764740088e-01 2.84981e-11 3.47959e-10 2 6.947610746837878e-01 6.947610746574688e-01 2.63189e-11 3.00296e-10 3 3.074013143744779e-01 3.074013143756010e-01 1.12310e-12 4.97725e-10 ----------------------------------------------------------------------------------------------------- 7 Mg 1 1.631690899619626e-01 1.631690899296507e-01 3.23120e-11 8.74398e-11 2 -7.416930964411501e-01 -7.416930964218849e-01 1.92653e-11 3.22261e-10 3 1.163762494965280e-01 1.163762494573909e-01 3.91371e-11 3.12664e-09 * ----------------------------------------------------------------------------------------------------- 8 Mg 1 -8.056875836636237e-01 -8.056875837346940e-01 7.10703e-11 1.48048e-09 2 8.128063127530130e-01 8.128063127672429e-01 1.42300e-11 1.00524e-09 3 -4.525240784547453e-02 -4.525240790440542e-02 5.89309e-11 7.86043e-10 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -7.069460968773639e-01 -7.069460970330954e-01 1.55732e-10 6.97447e-10 2 -3.745715045382165e-01 -3.745715045385093e-01 2.92821e-13 4.83369e-10 3 -3.242585547669390e-02 -3.242585557784286e-02 1.01149e-10 9.33215e-10 ----------------------------------------------------------------------------------------------------- 10 Mg 1 1.618421114045856e-01 1.618421113130850e-01 9.15006e-11 3.75762e-10 2 9.987366866860766e-01 9.987366866614753e-01 2.46013e-11 2.99628e-10 3 -6.376843533595031e-01 -6.376843533959388e-01 3.64356e-11 8.39602e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 4.994524935501257e-01 4.994524934837025e-01 6.64232e-11 4.08890e-10 2 -9.942430073580517e-01 -9.942430073921330e-01 3.40813e-11 6.51573e-10 3 1.114373272858827e-01 1.114373272845274e-01 1.35522e-12 2.42297e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -3.302267195372098e-01 -3.302267195892958e-01 5.20860e-11 2.42775e-10 2 1.129346861018597e+00 1.129346861042669e+00 2.40723e-11 1.33196e-09 3 -1.295439282615159e+00 -1.295439282619750e+00 4.59077e-12 1.89589e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 4.254855356003769e-01 4.254855357570187e-01 1.56642e-10 1.22132e-09 2 -3.111559230487912e-01 -3.111559231118898e-01 6.30986e-11 7.61567e-11 3 5.259608115599846e-01 5.259608113725537e-01 1.87431e-10 5.13016e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -6.546742365209743e-01 -6.546742364747705e-01 4.62038e-11 1.72140e-10 2 -5.009258842305711e-01 -5.009258841636429e-01 6.69281e-11 1.09692e-11 3 6.765409992650252e-01 6.765409992260601e-01 3.89651e-11 9.51351e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 3.195194330256098e-01 3.195194329576539e-01 6.79558e-11 4.54335e-10 2 -5.644194817619708e-01 -5.644194819835635e-01 2.21593e-10 3.84694e-10 3 -2.026488860813037e+00 -2.026488860950411e+00 1.37373e-10 9.31711e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 8.559739343013745e-01 8.559739344286967e-01 1.27322e-10 1.69683e-10 2 4.000181073285031e-01 4.000181071453834e-01 1.83120e-10 1.45086e-10 3 -3.393809492576366e-01 -3.393809492606373e-01 3.00071e-12 8.97275e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -7.820055481906778e-01 -7.820055480028112e-01 1.87867e-10 1.74064e-09 2 -3.260678503395159e-01 -3.260678501763078e-01 1.63208e-10 2.70518e-10 3 7.968729121393213e-01 7.968729121099211e-01 2.94003e-11 4.23070e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 1.199282631409422e+00 1.199282631375528e+00 3.38933e-11 1.21065e-09 2 1.299431360301841e+00 1.299431360209653e+00 9.21871e-11 1.03418e-09 3 1.174497485197862e+00 1.174497485245096e+00 4.72342e-11 1.37520e-09 ----------------------------------------------------------------------------------------------------- 19 Al 1 -2.263322917116591e-01 -2.263322917083081e-01 3.35093e-12 1.95026e-10 2 2.941751004741875e-01 2.941751004772545e-01 3.06699e-12 8.36112e-10 3 -8.905429561089206e-01 -8.905429559586269e-01 1.50294e-10 4.87125e-10 ----------------------------------------------------------------------------------------------------- 20 Mg 1 4.150084741550526e-01 4.150084741143393e-01 4.07133e-11 1.37937e-09 2 -2.644824770808363e-01 -2.644824771458424e-01 6.50061e-11 6.28761e-10 3 -4.923384633636523e-01 -4.923384633892317e-01 2.55794e-11 8.18808e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 1.475247324088909e+00 1.475247323948419e+00 1.40490e-10 4.27889e-10 2 2.708931041701587e-01 2.708931042248489e-01 5.46902e-11 6.18157e-10 3 1.993003059445084e+00 1.993003059505477e+00 6.03935e-11 2.94987e-10 ----------------------------------------------------------------------------------------------------- 22 Mg 1 7.784494744671865e-01 7.784494743957676e-01 7.14189e-11 6.43759e-10 2 -5.493929224697652e-01 -5.493929225766033e-01 1.06838e-10 8.21404e-10 3 1.780745592116414e+00 1.780745592123085e+00 6.67133e-12 9.84679e-11 ----------------------------------------------------------------------------------------------------- 23 Al 1 -9.976489729475315e-01 -9.976489730025617e-01 5.50302e-11 5.15173e-10 2 5.910382201535169e-01 5.910382201836132e-01 3.00963e-11 5.09759e-10 3 -6.249122487643741e-01 -6.249122487729628e-01 8.58869e-12 5.27396e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 1.726985528809445e-01 1.726985529361447e-01 5.52001e-11 3.80401e-10 2 1.881954080201039e-01 1.881954079970576e-01 2.30463e-11 2.55708e-09 3 -6.839482211949200e-01 -6.839482208305238e-01 3.64396e-10 4.82197e-10 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -9.689836544858663e-01 -9.689836543409472e-01 1.44919e-10 2.91065e-10 2 -1.497314943673945e+00 -1.497314943575845e+00 9.81000e-11 5.17143e-10 3 1.239672525364699e+00 1.239672525332528e+00 3.21709e-11 2.55616e-10 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -7.198466438050489e-01 -7.198466436755266e-01 1.29522e-10 2.48171e-10 2 1.045855302567076e+00 1.045855302723250e+00 1.56174e-10 4.77403e-09 * 3 -3.446646915785915e-01 -3.446646916307459e-01 5.21544e-11 2.54582e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.540873000950692e-01 5.540873001189744e-01 2.39052e-11 4.85087e-10 2 3.186991698530173e-01 3.186991697620903e-01 9.09270e-11 2.09562e-10 3 -9.000886881343260e-02 -9.000886871630477e-02 9.71278e-11 4.48706e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 5.399404326035790e-01 5.399404325608604e-01 4.27186e-11 1.09738e-10 2 -4.010358474403065e-01 -4.010358474360912e-01 4.21529e-12 8.99419e-11 3 -1.254216943712614e-01 -1.254216943869030e-01 1.56416e-11 1.10838e-09 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -4.606853927255500e-01 -4.606853927931189e-01 6.75688e-11 2.07129e-09 2 -1.742723912682841e+00 -1.742723912573414e+00 1.09427e-10 1.89079e-09 3 6.503913317517729e-01 6.503913317345281e-01 1.72448e-11 2.10651e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 6.304914496181313e-01 6.304914496506796e-01 3.25483e-11 6.42844e-10 2 1.480476757303379e+00 1.480476757301630e+00 1.74927e-12 8.08218e-11 3 3.924944287755137e-01 3.924944287331908e-01 4.23229e-11 7.26780e-10 ----------------------------------------------------------------------------------------------------- 31 Mg 1 -2.622371891489443e-01 -2.622371891479655e-01 9.78773e-13 4.48568e-10 2 -4.438139689124609e-01 -4.438139689022149e-01 1.02461e-11 2.29600e-10 3 -5.783399120446834e-02 -5.783399115584496e-02 4.86234e-11 5.38490e-10 ----------------------------------------------------------------------------------------------------- 32 Mg 1 2.825115729235130e-01 2.825115728408619e-01 8.26512e-11 9.04780e-10 2 2.907717969085549e-01 2.907717969753310e-01 6.67761e-11 6.84007e-11 3 1.486071845854832e+00 1.486071845906901e+00 5.20692e-11 4.03957e-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 dicontinuities. Maximum error obtained for particle = 9, direction = 3: |F_model - F_numer| error = --------------------------------- = 3.11939e-09 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.40125e-08 Machine precision = 2.22045e-16 Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 5.40125e-08 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure. 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.