!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Mishin_2004_NiAl__MO_101214310689_005 Supported species : Al Ni 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 = 4.050000190734863 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.044837400265652e-01 3.044837399026660e-01 1.23899e-10 8.44589e-11 2 -3.307993242516895e-02 -3.307993248073497e-02 5.55660e-11 2.65439e-10 3 1.215434983570940e-01 1.215434983572393e-01 1.45300e-13 2.28848e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 4.736374089316344e-01 4.736374091129423e-01 1.81308e-10 7.82950e-11 2 9.278066328375603e-01 9.278066329827090e-01 1.45149e-10 2.21882e-09 3 1.059530816086513e+00 1.059530816092018e+00 5.50537e-12 7.39674e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 5.558785986937431e-01 5.558785986710714e-01 2.26718e-11 1.02677e-09 2 8.334618353459419e-01 8.334618352901587e-01 5.57832e-11 2.93011e-11 3 3.026269400178802e-01 3.026269402209655e-01 2.03085e-10 5.35035e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 9.912531948305160e-01 9.912531946877118e-01 1.42804e-10 2.52595e-10 2 6.302196628313844e-01 6.302196630718251e-01 2.40441e-10 1.86089e-10 3 8.662410385016907e-01 8.662410383502841e-01 1.51407e-10 1.28608e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 -1.065098145609276e-01 -1.065098139907453e-01 5.70182e-10 1.05033e-09 2 4.852332551541573e-01 4.852332550613483e-01 9.28090e-11 4.42368e-10 3 4.281664629370396e-01 4.281664629948038e-01 5.77641e-11 4.46964e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -7.140779426234538e-01 -7.140779426358508e-01 1.23970e-11 4.18672e-10 2 6.450791906037533e-01 6.450791907192425e-01 1.15489e-10 2.25479e-10 3 7.287621092135661e-01 7.287621093887324e-01 1.75166e-10 1.05616e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.358644561074861e-01 2.358644561566617e-01 4.91756e-11 4.48009e-11 2 -5.285569762292071e-01 -5.285569762862571e-01 5.70500e-11 4.52926e-10 3 -8.952351143944771e-01 -8.952351143907331e-01 3.74401e-12 6.85827e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.550962794015593e+00 -1.550962794082778e+00 6.71849e-11 1.99524e-09 2 -1.143173910057499e-01 -1.143173910274251e-01 2.16752e-11 7.18824e-10 3 7.256186474370715e-01 7.256186474345578e-01 2.51366e-12 2.16472e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 5.455563192449195e-01 5.455563192927849e-01 4.78654e-11 2.43919e-10 2 -7.150690918484431e-01 -7.150690919175094e-01 6.90663e-11 2.46266e-09 3 1.378663217039423e-01 1.378663217302813e-01 2.63391e-11 8.64450e-11 ----------------------------------------------------------------------------------------------------- 10 Al 1 -6.639096150074061e-01 -6.639096149997677e-01 7.63833e-12 1.75668e-09 2 -3.592977233992004e-01 -3.592977234351892e-01 3.59888e-11 1.00099e-09 3 2.998309139954797e-01 2.998309139879410e-01 7.53875e-12 4.23453e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 4.961085101993674e-01 4.961085101622365e-01 3.71309e-11 4.81422e-10 2 -9.471771173179271e-01 -9.471771172592039e-01 5.87231e-11 1.00736e-09 3 2.348215560689998e-01 2.348215561583890e-01 8.93892e-11 6.01877e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 8.615624539457857e-01 8.615624539887220e-01 4.29363e-11 3.03932e-10 2 -2.391453245568367e-02 -2.391453241763890e-02 3.80448e-11 7.40095e-10 3 6.574357041807087e-01 6.574357040467800e-01 1.33929e-10 8.47560e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -8.520684261918874e-01 -8.520684259803123e-01 2.11575e-10 4.93464e-10 2 -1.495288707923422e+00 -1.495288707982060e+00 5.86384e-11 4.65727e-10 3 -8.804896008568004e-01 -8.804896009560816e-01 9.92812e-11 4.14622e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -2.509966489093259e-01 -2.509966488966353e-01 1.26906e-11 4.74815e-10 2 2.276754103347994e-01 2.276754102572391e-01 7.75602e-11 6.04166e-10 3 1.951328059193156e-01 1.951328059338270e-01 1.45114e-11 4.00330e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 8.417379401911580e-01 8.417379401779644e-01 1.31936e-11 5.60753e-10 2 -1.038419485155987e+00 -1.038419485087889e+00 6.80989e-11 4.91293e-10 3 7.464059715628489e-01 7.464059715975899e-01 3.47410e-11 3.28662e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 2.351641964285288e-01 2.351641965295050e-01 1.00976e-10 5.38193e-10 2 5.095364319327660e-01 5.095364318807960e-01 5.19700e-11 3.15596e-09 * 3 9.303197660853006e-01 9.303197661251967e-01 3.98961e-11 2.91053e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 2.452296579302763e-01 2.452296580992842e-01 1.69008e-10 7.64759e-10 2 4.950330521705022e-01 4.950330522193317e-01 4.88296e-11 5.16114e-10 3 -6.270907644594280e-01 -6.270907642700521e-01 1.89376e-10 1.40385e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 5.617230017630545e-01 5.617230018330512e-01 6.99968e-11 1.48575e-09 2 1.114032126441018e+00 1.114032126376777e+00 6.42415e-11 5.88269e-10 3 -5.755219287575678e-01 -5.755219288492898e-01 9.17220e-11 4.02569e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 6.392088916000460e-01 6.392088916002591e-01 2.13052e-13 3.35263e-09 * 2 2.983771921223159e-01 2.983771920219602e-01 1.00356e-10 6.57720e-10 3 -2.983032245698039e-01 -2.983032244797831e-01 9.00208e-11 2.68069e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 7.508156736425743e-01 7.508156736436583e-01 1.08402e-12 6.05233e-10 2 9.259416011152649e-01 9.259416009897313e-01 1.25534e-10 6.75266e-10 3 -7.017745412973235e-01 -7.017745412004726e-01 9.68510e-11 1.83680e-08 * ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.418827605511112e+00 -1.418827605823378e+00 3.12266e-10 5.93509e-10 2 6.437982321313571e-01 6.437982322226543e-01 9.12972e-11 8.71661e-10 3 2.926289393189540e-01 2.926289392390393e-01 7.99147e-11 1.22993e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 -5.977880980185918e-01 -5.977880978601029e-01 1.58489e-10 4.84836e-10 2 1.620471673534038e+00 1.620471673499568e+00 3.44702e-11 2.76004e-10 3 4.498083532725144e-01 4.498083532257528e-01 4.67617e-11 1.20944e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 -5.895171212669909e-01 -5.895171214093418e-01 1.42351e-10 9.76952e-10 2 4.527057163036964e-01 4.527057163235955e-01 1.98991e-11 5.02879e-10 3 -2.964787888853539e-01 -2.964787888528311e-01 3.25228e-11 1.00561e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.085992704007286e-03 7.085992758382445e-03 5.43752e-11 2.42128e-10 2 5.042789136073031e-01 5.042789135997613e-01 7.54186e-12 6.26302e-10 3 -1.242555379832016e+00 -1.242555379720419e+00 1.11597e-10 5.61561e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -2.057021260703483e-01 -2.057021259081409e-01 1.62207e-10 1.11650e-08 * 2 -1.419891629383218e+00 -1.419891629420799e+00 3.75806e-11 7.40625e-10 3 -5.515867013280550e-01 -5.515867014002538e-01 7.21988e-11 7.41739e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 -1.557404998755912e-01 -1.557404999671373e-01 9.15462e-11 4.32706e-10 2 6.848164788594155e-01 6.848164788475271e-01 1.18885e-11 3.07852e-10 3 -1.117440952930633e+00 -1.117440952885179e+00 4.54539e-11 9.27585e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.117804616409007e+00 1.117804616459194e+00 5.01870e-11 3.77890e-10 2 -2.099907485547665e+00 -2.099907485556688e+00 9.02345e-12 7.42249e-10 3 1.141921242103283e-01 1.141921240832641e-01 1.27064e-10 1.66649e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -2.406229517294041e-01 -2.406229517348395e-01 5.43535e-12 1.64070e-10 2 4.514511779329528e-01 4.514511780147398e-01 8.17870e-11 5.41353e-10 3 -2.757809685209291e-01 -2.757809686195763e-01 9.86472e-11 4.67109e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -5.098614484195723e-01 -5.098614483376286e-01 8.19437e-11 3.16932e-10 2 -1.368900182585181e+00 -1.368900182669695e+00 8.45146e-11 3.05556e-10 3 2.039823359542854e-01 2.039823360904882e-01 1.36203e-10 3.39360e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.730046059184841e-01 -7.730046058894681e-01 2.90160e-11 2.38565e-10 2 1.013142311038503e-01 1.013142310189251e-01 8.49252e-11 8.49522e-10 3 -3.318963743437203e-01 -3.318963745067538e-01 1.63034e-10 2.88226e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -4.219091571780565e-01 -4.219091573370429e-01 1.58986e-10 1.22973e-09 2 -1.001651993066633e+00 -1.001651993078438e+00 1.18052e-11 3.50449e-08 * 3 -1.760018988588024e-01 -1.760018989622375e-01 1.03435e-10 8.53598e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 1.883842026480751e-01 1.883842027812916e-01 1.33216e-10 1.91964e-11 2 -4.057605660185902e-01 -4.057605659935071e-01 2.50831e-11 8.54621e-10 3 -5.247580657886223e-01 -5.247580657913150e-01 2.69273e-12 3.29016e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 24, direction = 1: |F_model - F_numer| error = ----------------------- = 7.67361e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ni | a0 = 3.520000457763672 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -1.270897480373963e+00 -1.270897480379729e+00 5.76628e-12 1.06214e-09 2 -9.023985943704770e-01 -9.023985943181165e-01 5.23604e-11 1.85317e-09 3 2.765547725575535e-02 2.765547726078376e-02 5.02841e-12 5.46324e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 1.792385552969138e+00 1.792385553295770e+00 3.26631e-10 8.25454e-10 2 2.832096976800371e+00 2.832096976717225e+00 8.31459e-11 1.72722e-09 3 -1.282651028985029e+00 -1.282651028860129e+00 1.24900e-10 9.61968e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 9.575113941388175e-02 9.575113952060231e-02 1.06721e-10 1.25738e-09 2 -1.377930681074125e+00 -1.377930681295551e+00 2.21425e-10 1.25222e-09 3 1.291822309321709e+00 1.291822309345486e+00 2.37765e-11 9.31461e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.596112714130577e+00 -1.596112714231391e+00 1.00814e-10 5.47183e-10 2 -1.374522999751298e+00 -1.374522999702192e+00 4.91061e-11 1.40652e-09 3 1.159355377149759e+00 1.159355377271341e+00 1.21581e-10 5.31855e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -1.251201664620753e+00 -1.251201664692293e+00 7.15403e-11 7.43944e-10 2 -7.946475765714935e-01 -7.946475765353597e-01 3.61339e-11 1.56252e-10 3 -1.157825105870524e+00 -1.157825105839344e+00 3.11802e-11 6.30710e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.601736933284233e+00 1.601736933173717e+00 1.10516e-10 5.44099e-10 2 1.093882264495145e+00 1.093882264538470e+00 4.33247e-11 7.10362e-10 3 -4.614331527928623e-01 -4.614331528172348e-01 2.43725e-11 7.01702e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 8.214909203084907e-02 8.214909202083147e-02 1.00176e-11 6.20376e-10 2 1.872325323842110e-01 1.872325322775860e-01 1.06625e-10 2.51440e-10 3 1.663677361883882e+00 1.663677361709613e+00 1.74269e-10 9.74979e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -5.597311809489863e-01 -5.597311809855398e-01 3.65534e-11 7.64967e-10 2 1.132219590993977e+00 1.132219590884505e+00 1.09471e-10 1.00360e-09 3 2.835608578750639e+00 2.835608579057821e+00 3.07183e-10 6.02278e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 6.515083900987235e-01 6.515083901144286e-01 1.57051e-11 9.86825e-10 2 1.303105206008980e+00 1.303105206085181e+00 7.62013e-11 3.54908e-10 3 -1.331100969161103e-01 -1.331100969144787e-01 1.63156e-12 1.21886e-09 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -6.075953540177182e-01 -6.075953539354728e-01 8.22454e-11 1.79588e-09 2 -1.631138877694749e-01 -1.631138879098571e-01 1.40382e-10 2.08695e-10 3 1.241248590653319e+00 1.241248590684778e+00 3.14591e-11 5.95081e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 1.434606018981287e+00 1.434606018477177e+00 5.04110e-10 8.22711e-10 2 2.143856739325171e+00 2.143856739620967e+00 2.95796e-10 1.03014e-09 3 -1.356016974034920e+00 -1.356016973989271e+00 4.56490e-11 2.70997e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 1.505146110903268e+00 1.505146111143759e+00 2.40492e-10 9.98208e-10 2 -1.600129350625042e+00 -1.600129350576617e+00 4.84253e-11 3.62024e-10 3 7.421904974321420e-01 7.421904974161980e-01 1.59440e-11 7.06348e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -5.493927969174744e-01 -5.493927970773798e-01 1.59905e-10 7.50353e-10 2 -5.853083322451960e-01 -5.853083324168258e-01 1.71630e-10 9.55770e-10 3 6.301475264818280e-01 6.301475264402836e-01 4.15444e-11 1.02829e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -6.210942351292816e-01 -6.210942351696115e-01 4.03299e-11 2.95242e-10 2 9.805787793414015e-01 9.805787794267583e-01 8.53568e-11 1.17461e-09 3 -6.184895731382999e-01 -6.184895732078085e-01 6.95086e-11 8.88644e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -7.048398302309824e-01 -7.048398302597244e-01 2.87420e-11 5.61651e-10 2 -1.853224282365050e+00 -1.853224282265311e+00 9.97387e-11 1.34301e-09 3 1.547890348900541e+00 1.547890348847916e+00 5.26255e-11 4.98257e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -7.191611774704039e-01 -7.191611774351606e-01 3.52433e-11 1.81023e-09 2 -8.867558212403275e-01 -8.867558212175116e-01 2.28159e-11 1.37007e-09 3 -3.693222845012418e-01 -3.693222845054981e-01 4.25626e-12 2.53307e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -9.091624906097687e-01 -9.091624904803455e-01 1.29423e-10 6.77775e-08 * 2 -1.430516932541469e+00 -1.430516932593849e+00 5.23801e-11 1.35648e-09 3 -6.882141697632107e-01 -6.882141697334417e-01 2.97690e-11 6.83880e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.873771419568342e+00 1.873771419562849e+00 5.49361e-12 1.06170e-09 2 1.943607627824057e+00 1.943607627787472e+00 3.65847e-11 2.95393e-10 3 1.697890895741656e+00 1.697890895565713e+00 1.75943e-10 3.22435e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -6.733356083886197e-01 -6.733356084565638e-01 6.79441e-11 1.23577e-09 2 9.560662488016324e-01 9.560662488901964e-01 8.85640e-11 6.63417e-10 3 3.667306735659226e-01 3.667306737177071e-01 1.51784e-10 1.15338e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 5.548983700898148e-01 5.548983694796381e-01 6.10177e-10 8.50308e-10 2 2.607239461947201e-01 2.607239455517875e-01 6.42933e-10 6.88225e-10 3 -2.973196467858147e-01 -2.973196467166551e-01 6.91596e-11 4.91649e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.817767674494111e+00 1.817767674610053e+00 1.15942e-10 2.44715e-10 2 7.558677686932505e-02 7.558677662628345e-02 2.43042e-10 9.50277e-10 3 -1.448308023123870e+00 -1.448308022930395e+00 1.93475e-10 6.80446e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -3.276330020336359e-03 -3.276329970556464e-03 4.97799e-11 7.05766e-10 2 -1.061875374107975e+00 -1.061875374363628e+00 2.55654e-10 1.75031e-09 3 -2.652671489782369e+00 -2.652671489788768e+00 6.39888e-12 6.76944e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -5.159785677429017e-01 -5.159785676415889e-01 1.01313e-10 3.31043e-08 * 2 2.104792788458004e-01 2.104792788744878e-01 2.86874e-11 3.85726e-10 3 -2.380940545633596e-01 -2.380940545466321e-01 1.67275e-11 2.80708e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.852059417401774e+00 -1.852059417522162e+00 1.20389e-10 1.42659e-09 2 -9.892380107660026e-01 -9.892380108840689e-01 1.18066e-10 1.21818e-09 3 1.207301741235503e+00 1.207301741273674e+00 3.81706e-11 3.36758e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -4.811818238038972e-01 -4.811818239464073e-01 1.42510e-10 3.09875e-10 2 -1.253933947248012e+00 -1.253933947165732e+00 8.22806e-11 4.67059e-10 3 -1.872646419749679e+00 -1.872646419804994e+00 5.53142e-11 1.67734e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -3.657942087322352e-02 -3.657942079233690e-02 8.08866e-11 1.66600e-10 2 6.865162872986780e-01 6.865162872174403e-01 8.12377e-11 7.70244e-09 * 3 -1.697148588614653e+00 -1.697148588619839e+00 5.18541e-12 9.27516e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.650876524551757e+00 1.650876524547323e+00 4.43401e-12 6.39039e-10 2 -1.735751982947891e-01 -1.735751987201261e-01 4.25337e-10 7.32075e-10 3 7.580466944211862e-01 7.580466942323746e-01 1.88812e-10 1.12909e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 3.179558850706822e-02 3.179558831176919e-02 1.95299e-10 1.04714e-09 2 3.804788972694510e-01 3.804788973599016e-01 9.04506e-11 3.84941e-10 3 3.701196055792480e-01 3.701196053673819e-01 2.11866e-10 1.07197e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -2.534722367255164e+00 -2.534722367306824e+00 5.16600e-11 9.95339e-10 2 -2.374605779686326e+00 -2.374605779404274e+00 2.82052e-10 9.76488e-10 3 -4.310199068909148e+00 -4.310199068869467e+00 3.96803e-11 6.21676e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 1.561939519757099e+00 1.561939519674445e+00 8.26541e-11 1.93376e-10 2 1.320284224443374e+00 1.320284224543315e+00 9.99412e-11 2.26935e-10 3 -1.375678289527011e+00 -1.375678289478091e+00 4.89195e-11 9.86959e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.603732279600055e+00 1.603732279790825e+00 1.90770e-10 1.81370e-09 2 -1.430993070121026e-01 -1.430993071552673e-01 1.43165e-10 2.18572e-10 3 2.119545709888955e+00 2.119545709942189e+00 5.32339e-11 7.82074e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -1.371742154313803e+00 -1.371742154501739e+00 1.87936e-10 5.73992e-10 2 1.458160698772864e+00 1.458160698802183e+00 2.93190e-11 1.85340e-09 3 2.299896578796055e+00 2.299896578617985e+00 1.78071e-10 6.51093e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 1.51938e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Al Ni | a0 = 3.6753764668967053 | (Configuration in file "config-AlNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 1.228108869843041e+00 1.228108869569851e+00 2.73190e-10 7.67255e-10 2 9.006849149430557e-01 9.006849148203985e-01 1.22657e-10 1.01103e-09 3 1.041833336732280e+00 1.041833336736760e+00 4.47931e-12 1.74374e-08 * ----------------------------------------------------------------------------------------------------- 2 Ni 1 -7.621433907889241e-01 -7.621433907355405e-01 5.33836e-11 7.05228e-10 2 -1.148558762917956e-01 -1.148558762392645e-01 5.25311e-11 2.04338e-09 3 7.564591720335984e-01 7.564591720570083e-01 2.34099e-11 2.18823e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -1.802656537989598e+00 -1.802656538014209e+00 2.46112e-11 7.74653e-10 2 5.311083940362423e-01 5.311083941155172e-01 7.92749e-11 6.83958e-10 3 -1.583072006844049e+00 -1.583072006715582e+00 1.28467e-10 2.50870e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.132572208516607e+00 1.132572208492723e+00 2.38833e-11 9.63868e-10 2 -8.852935769695214e-01 -8.852935769420772e-01 2.74442e-11 2.40064e-10 3 6.772709494318363e-01 6.772709497221717e-01 2.90335e-10 1.61499e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -6.650634419435384e-01 -6.650634419305799e-01 1.29585e-11 3.60319e-10 2 6.724080901880566e-01 6.724080902850202e-01 9.69637e-11 7.79511e-10 3 4.943340605053677e-01 4.943340602334299e-01 2.71938e-10 1.61177e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.863206005801892e-01 1.863206005628641e-01 1.73251e-11 9.33795e-10 2 1.796248924905263e+00 1.796248924900576e+00 4.68692e-12 1.10597e-09 3 -1.247032875253739e+00 -1.247032875537843e+00 2.84104e-10 2.23406e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.108964401837222e+00 1.108964401990763e+00 1.53541e-10 2.56400e-09 2 -1.317767087465980e+00 -1.317767087657508e+00 1.91528e-10 1.27606e-09 3 1.164383544745945e+00 1.164383544746459e+00 5.13811e-13 4.12404e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -2.486782212470367e+00 -2.486782212554298e+00 8.39311e-11 6.85812e-10 2 2.884936693975069e+00 2.884936694045333e+00 7.02647e-11 3.99430e-10 3 1.353155419661965e+00 1.353155419833341e+00 1.71376e-10 2.29031e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 1.549991412288525e+00 1.549991412214150e+00 7.43741e-11 7.87598e-10 2 6.049054434039685e-01 6.049054433699226e-01 3.40459e-11 4.11976e-10 3 7.363034657746019e-01 7.363034658251295e-01 5.05276e-11 5.97771e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -8.905267905454584e-01 -8.905267904915783e-01 5.38800e-11 5.78592e-10 2 -1.587403455934844e-01 -1.587403456084173e-01 1.49329e-11 2.09687e-10 3 3.330387038008158e-01 3.330387036937449e-01 1.07071e-10 3.31969e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 6.600551794642955e-01 6.600551794796288e-01 1.53333e-11 1.33973e-09 2 5.285764572151324e-01 5.285764573604321e-01 1.45300e-10 1.32659e-09 3 -7.685345228312092e-01 -7.685345228467612e-01 1.55520e-11 2.74564e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 9.690678079468401e-01 9.690678080045244e-01 5.76843e-11 1.75636e-09 2 -1.596067646396955e+00 -1.596067646318161e+00 7.87934e-11 7.02216e-10 3 9.467747644849718e-01 9.467747648966800e-01 4.11708e-10 1.03457e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -2.469314683137546e-01 -2.469314682106064e-01 1.03148e-10 1.58981e-09 2 -2.197825409179395e+00 -2.197825408885542e+00 2.93853e-10 9.54423e-10 3 1.002449327510736e+00 1.002449327479675e+00 3.10618e-11 4.08804e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 3.781203926576131e-01 3.781203926459887e-01 1.16244e-11 5.57599e-10 2 1.737000434200449e-01 1.737000434103826e-01 9.66227e-12 4.46351e-10 3 9.769601847863896e-01 9.769601847783601e-01 8.02947e-12 1.13069e-09 ----------------------------------------------------------------------------------------------------- 15 Ni 1 7.616184259461196e-01 7.616184254557460e-01 4.90374e-10 1.71883e-09 2 -2.211404715273583e+00 -2.211404715303306e+00 2.97229e-11 2.00397e-09 3 -7.135568163059496e-01 -7.135568160563837e-01 2.49566e-10 1.77610e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 -3.480686805275218e+00 -3.480686805078089e+00 1.97129e-10 1.03575e-09 2 1.103271021020005e+00 1.103271021204238e+00 1.84233e-10 2.20469e-09 3 -3.953130821687716e-01 -3.953130822472283e-01 7.84567e-11 1.74440e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 1.372635192845068e+00 1.372635192746223e+00 9.88449e-11 2.89829e-08 * 2 1.415156518449288e+00 1.415156518258742e+00 1.90546e-10 1.32466e-10 3 -1.395745859916534e+00 -1.395745860050178e+00 1.33643e-10 9.31316e-08 * ----------------------------------------------------------------------------------------------------- 18 Ni 1 -3.253345171333213e-01 -3.253345171556243e-01 2.23030e-11 2.46702e-09 2 -2.438144502188896e+00 -2.438144502130031e+00 5.88649e-11 3.72485e-10 3 9.441739345165783e-01 9.441739345424945e-01 2.59163e-11 4.74381e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 8.082117681478870e-01 8.082117681060386e-01 4.18484e-11 1.04373e-09 2 7.660947861311389e-01 7.660947865908414e-01 4.59702e-10 1.33090e-09 3 -1.036965017911492e+00 -1.036965017874602e+00 3.68900e-11 1.69395e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 3.463685414899239e-01 3.463685415089617e-01 1.90378e-11 1.40229e-09 2 5.983544465190046e-01 5.983544465399112e-01 2.09066e-11 4.09319e-08 * 3 -8.537219017390554e-01 -8.537219017108162e-01 2.82392e-11 7.80082e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.354997530498104e-01 -1.354997530505521e-01 7.41712e-13 1.64050e-09 2 2.106644154552082e-01 2.106644153955097e-01 5.96985e-11 1.34090e-09 3 2.085579746523692e+00 2.085579746181287e+00 3.42405e-10 1.51405e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 7.578371930949359e-01 7.578371930670521e-01 2.78838e-11 1.09268e-09 2 -1.019248342826568e+00 -1.019248342676883e+00 1.49685e-10 9.05386e-10 3 -2.420625943893191e+00 -2.420625943547630e+00 3.45561e-10 5.88507e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 3.217245881451449e-01 3.217245882026861e-01 5.75411e-11 4.34780e-10 2 -6.468734574760641e-01 -6.468734573433461e-01 1.32718e-10 1.93499e-09 3 -1.212682080541038e-01 -1.212682079622502e-01 9.18536e-11 6.22334e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 -2.330729339504156e+00 -2.330729339540779e+00 3.66231e-11 1.47350e-09 2 1.072794226000399e+00 1.072794226201258e+00 2.00859e-10 7.33022e-10 3 -7.561895293012747e-01 -7.561895290804532e-01 2.20821e-10 1.39661e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 7.864080046640507e-01 7.864080043390663e-01 3.24984e-10 3.18537e-10 2 6.837250077779546e-01 6.837250074583117e-01 3.19643e-10 2.14514e-09 3 6.318065272695951e-01 6.318065272582524e-01 1.13427e-11 2.02828e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 2.334199346831533e-01 2.334199343832301e-01 2.99923e-10 2.82343e-10 2 -1.463194948221521e+00 -1.463194948169951e+00 5.15696e-11 1.12566e-09 3 -6.849493071441923e-01 -6.849493074702458e-01 3.26054e-10 3.05182e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -6.941004517495220e-01 -6.941004519482027e-01 1.98681e-10 5.21141e-10 2 8.764302318605400e-01 8.764302316309505e-01 2.29590e-10 2.65848e-10 3 4.999383355670363e-01 4.999383355896563e-01 2.26201e-11 2.17717e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 6.870356563508091e-01 6.870356565179160e-01 1.67107e-10 1.70702e-09 2 -1.229111791205023e+00 -1.229111791172196e+00 3.28271e-11 4.14572e-10 3 -7.865667389599292e-01 -7.865667391549930e-01 1.95064e-10 8.84604e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 7.842375282556978e-01 7.842375283464655e-01 9.07677e-11 8.54530e-10 2 9.224783068181682e-01 9.224783067588308e-01 5.93374e-11 4.35915e-10 3 -9.056421977369240e-01 -9.056421980362697e-01 2.99346e-10 2.02603e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 -1.021998728091122e-01 -1.021998728315872e-01 2.24749e-11 9.17355e-10 2 -4.690782964389088e-01 -4.690782968569492e-01 4.18040e-10 7.28112e-10 3 8.933968486275241e-01 8.933968487511542e-01 1.23630e-10 1.50885e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 -5.736782114661773e-01 -5.736782116383915e-01 1.72214e-10 1.11878e-09 2 1.341526011379254e+00 1.341526011210249e+00 1.69005e-10 3.61737e-10 3 6.422778142428825e-01 6.422778142431462e-01 2.63678e-13 2.45846e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 4.236350862818342e-01 4.236350863365373e-01 5.47031e-11 5.83644e-10 2 -1.335457937970098e+00 -1.335457937885368e+00 8.47296e-11 1.37744e-09 3 -1.510952128155402e+00 -1.510952128143229e+00 1.21736e-11 7.37811e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 26, direction = 1: |F_model - F_numer| error = ----------------------- = 1.28491e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.51938e-08 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: B Comment: The letter grade B was assigned because the normalized error in the computation was 1.51938e-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.