!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ZhouWadleyJohnson_2001_CuTa__MO_547744193826_000 Supported species : Cu Ta 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 = Cu | a0 = 3.614938735961914 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 4.717425700678452e-01 4.717425700502691e-01 1.75761e-11 3.15948e-10 2 1.487494599434913e-01 1.487494598420759e-01 1.01415e-10 7.60035e-09 3 -1.136683416333065e-01 -1.136683415741866e-01 5.91199e-11 3.99132e-09 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.416765901070430e-01 -4.416765903670428e-01 2.60000e-10 2.92039e-10 2 9.250872317492763e-01 9.250872318867369e-01 1.37461e-10 5.57166e-10 3 8.429766338734267e-01 8.429766342794878e-01 4.06061e-10 2.60571e-09 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.175233222216387e-01 2.175233222806938e-01 5.90550e-11 6.63141e-11 2 8.582657062717981e-01 8.582657064771539e-01 2.05356e-10 4.52008e-10 3 1.034896669982368e+00 1.034896669949585e+00 3.27836e-11 1.99695e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 8.806494225542605e-01 8.806494224369660e-01 1.17295e-10 4.41566e-10 2 3.217335070220154e-01 3.217335069189859e-01 1.03029e-10 2.58965e-09 3 8.548157878612617e-01 8.548157883033346e-01 4.42073e-10 2.51591e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 3.030797373113558e-01 3.030797364080893e-01 9.03267e-10 3.49151e-09 2 3.226353697383587e-01 3.226353681705181e-01 1.56784e-09 3.14843e-09 3 1.385704041259536e-01 1.385704065717513e-01 2.44580e-09 7.34731e-09 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -1.055221862607381e+00 -1.055221862753214e+00 1.45833e-10 2.48487e-09 2 4.786640630455307e-01 4.786640625104756e-01 5.35055e-10 1.52380e-09 3 9.567155884935723e-01 9.567155884925606e-01 1.01175e-12 3.42161e-09 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.536838883152896e+00 1.536838883456441e+00 3.03545e-10 2.48069e-09 2 -2.610460122152146e+00 -2.610460122249018e+00 9.68723e-11 7.00200e-10 3 -3.144229657904579e+00 -3.144229657853612e+00 5.09668e-11 1.61715e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.613100282750468e+00 -2.613100282714175e+00 3.62927e-11 1.54684e-09 2 -7.390827038181892e-01 -7.390827037823157e-01 3.58735e-11 5.46483e-10 3 -5.197594540435923e-01 -5.197594541208019e-01 7.72097e-11 3.22508e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 9.511172780979396e-02 9.511172805741232e-02 2.47618e-10 1.29010e-08 * 2 -2.324327926978791e+00 -2.324327926674481e+00 3.04310e-10 4.19138e-10 3 -1.946106148512589e+00 -1.946106148283569e+00 2.29020e-10 1.83105e-09 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.200986027966004e+00 -1.200986027893908e+00 7.20961e-11 1.05993e-09 2 1.332848703214657e+00 1.332848703470615e+00 2.55958e-10 1.55514e-09 3 -1.791346727724674e+00 -1.791346727736265e+00 1.15907e-11 2.15222e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -4.602523461434457e-01 -4.602523463370147e-01 1.93569e-10 1.55910e-09 2 -2.457843757570989e+00 -2.457843757520645e+00 5.03442e-11 1.14960e-09 3 1.451911005538319e+00 1.451911004854629e+00 6.83690e-10 6.61534e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 2.248808056162584e-01 2.248808056503669e-01 3.41085e-11 6.14128e-10 2 2.322494376599567e+00 2.322494376721833e+00 1.22265e-10 1.87049e-09 3 1.591194483828609e+00 1.591194482981852e+00 8.46756e-10 3.16783e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.093052527459309e+00 -1.093052526914206e+00 5.45103e-10 2.40943e-09 2 -2.583429586075889e+00 -2.583429585973672e+00 1.02217e-10 1.05890e-09 3 -3.888559828026604e+00 -3.888559828473003e+00 4.46399e-10 1.57324e-08 * ----------------------------------------------------------------------------------------------------- 14 Cu 1 1.959458018058696e-01 1.959458014371880e-01 3.68682e-10 1.75724e-09 2 8.139747612491377e-01 8.139747612351882e-01 1.39495e-11 5.01730e-10 3 -1.911523954623315e-01 -1.911523959144678e-01 4.52136e-10 3.85076e-09 ----------------------------------------------------------------------------------------------------- 15 Cu 1 3.596422788354345e+00 3.596422788214602e+00 1.39743e-10 4.68344e-09 2 -7.235235811334608e-01 -7.235235812034777e-01 7.00169e-11 8.06288e-10 3 2.100289968711619e+00 2.100289968908680e+00 1.97061e-10 2.57492e-09 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.087508015097501e+00 1.087508015034599e+00 6.29017e-11 2.63986e-08 * 2 2.866980559595013e+00 2.866980559860989e+00 2.65977e-10 1.71209e-08 * 3 1.747776790774865e+00 1.747776790791315e+00 1.64493e-11 7.57494e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 6.011434607505536e-01 6.011434604938098e-01 2.56744e-10 2.08684e-09 2 4.596834966349024e-01 4.596834967670865e-01 1.32184e-10 2.32861e-10 3 -4.325634535641981e-01 -4.325634536722909e-01 1.08093e-10 1.46633e-09 ----------------------------------------------------------------------------------------------------- 18 Cu 1 6.627194038308404e-01 6.627194034738090e-01 3.57031e-10 1.12022e-09 2 5.648424271550281e-01 5.648424268753911e-01 2.79637e-10 3.52012e-09 3 -1.028503090319123e+00 -1.028503089679980e+00 6.39143e-10 7.68688e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 3.415951641335024e-01 3.415951642119001e-01 7.83977e-11 1.19320e-09 2 4.727948336772309e-01 4.727948341736665e-01 4.96436e-10 2.68576e-09 3 -6.076871707632887e-01 -6.076871709024548e-01 1.39166e-10 2.24751e-09 ----------------------------------------------------------------------------------------------------- 20 Cu 1 5.647124570393344e-01 5.647124566815671e-01 3.57767e-10 1.96982e-09 2 5.441380013922272e-01 5.441380010126367e-01 3.79591e-10 4.22833e-09 3 -4.693954268214143e-01 -4.693954270208304e-01 1.99416e-10 3.29995e-09 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.159261818152492e+00 -2.159261818090041e+00 6.24509e-11 1.35149e-09 2 2.190185510352601e-01 2.190185512682799e-01 2.33020e-10 1.66794e-09 3 1.812773239284379e+00 1.812773239213775e+00 7.06040e-11 8.96311e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 7.693003071417741e-01 7.693003071168935e-01 2.48807e-11 1.42885e-09 2 2.394915250717551e+00 2.394915252045067e+00 1.32752e-09 9.70648e-10 3 2.118237540846906e+00 2.118237542122670e+00 1.27576e-09 4.99508e-09 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -8.343893599485179e-01 -8.343893612805858e-01 1.33207e-09 9.67794e-09 2 7.423136611930764e-01 7.423136586924124e-01 2.50066e-09 1.17307e-08 3 -6.173292102637608e-01 -6.173292104653483e-01 2.01588e-10 2.48255e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 1.577159475681496e-01 1.577159475063267e-01 6.18229e-11 3.64397e-09 2 1.197893744880200e-01 1.197893747662285e-01 2.78208e-10 1.84998e-08 * 3 -1.020484440778311e+00 -1.020484440513497e+00 2.64814e-10 1.33744e-09 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -7.764277478972368e-01 -7.764277482160500e-01 3.18813e-10 1.31077e-09 2 -1.357255706949856e+00 -1.357255707095648e+00 1.45792e-10 1.64101e-09 3 6.206105040199965e-01 6.206105041267207e-01 1.06724e-10 1.81896e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -3.583027813557665e-01 -3.583027805296190e-01 8.26148e-10 1.02153e-09 2 1.985531211081875e+00 1.985531212479971e+00 1.39810e-09 8.77002e-09 3 -1.681602286857418e+00 -1.681602286779739e+00 7.76788e-11 5.91842e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.410802873493278e+00 1.410802873392967e+00 1.00311e-10 1.89612e-09 2 -4.232902313570736e+00 -4.232902313672354e+00 1.01618e-10 2.91884e-08 * 3 1.440264435121887e+00 1.440264435134538e+00 1.26514e-11 1.98087e-08 * ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.281757059479952e+00 -1.281757058978520e+00 5.01432e-10 4.00098e-09 2 1.197375642377408e+00 1.197375642542888e+00 1.65479e-10 1.81332e-09 3 -2.507276662475946e-01 -2.507276660372935e-01 2.10301e-10 3.41350e-09 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -8.859664673656668e-01 -8.859664646671640e-01 2.69850e-09 7.17956e-09 2 -1.054708998726794e+00 -1.054708998387875e+00 3.38919e-10 4.91304e-09 3 1.247176323039106e+00 1.247176323749078e+00 7.09972e-10 6.20734e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -6.891885419872421e-01 -6.891885428598462e-01 8.72604e-10 7.68273e-09 2 9.554839538166492e-01 9.554839539295101e-01 1.12861e-10 4.08375e-10 3 -1.349161429057093e+00 -1.349161429256894e+00 1.99801e-10 3.61473e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -3.350737197996958e-02 -3.350737219240071e-02 2.12431e-10 9.65676e-09 2 -2.059795242663074e+00 -2.059795243261303e+00 5.98229e-10 2.19784e-09 3 1.200882217554105e+00 1.200882217562416e+00 8.31069e-12 8.53957e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 7.653980972512968e-01 7.653980977300729e-01 4.78776e-10 2.77531e-09 2 9.600979764185257e-02 9.600979766613410e-02 2.42815e-11 1.80943e-09 3 -1.068148650764994e-01 -1.068148669045619e-01 1.82806e-09 6.78832e-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 = 5, direction = 3: |F_model - F_numer| error = ----------------------- = 1.76502e-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. MONOATOMIC STRUCTURE -- Species = Ta | a0 = 4.1402503013610845 | (Configuration in file "config-Ta.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 4.356711573200854e-01 4.356711571996398e-01 1.20446e-10 4.70640e-10 2 1.457892463264667e+00 1.457892463440352e+00 1.75685e-10 3.07223e-09 3 1.154110362306644e+00 1.154110362211465e+00 9.51785e-11 2.41381e-10 ----------------------------------------------------------------------------------------------------- 2 Ta 1 1.072931188318992e-01 1.072931188284246e-01 3.47461e-12 6.31242e-10 2 -2.188981359012104e-01 -2.188981360541668e-01 1.52956e-10 6.86331e-10 3 8.854235794833595e-01 8.854235794017785e-01 8.15810e-11 2.15397e-09 ----------------------------------------------------------------------------------------------------- 3 Ta 1 1.042550860306209e+00 1.042550860224918e+00 8.12912e-11 2.95695e-09 2 9.184380929278508e-01 9.184380914016976e-01 1.52615e-09 1.02638e-09 3 7.426105604074325e-01 7.426105600573761e-01 3.50056e-10 4.50118e-10 ----------------------------------------------------------------------------------------------------- 4 Ta 1 1.094886431068949e+00 1.094886431003423e+00 6.55269e-11 1.49426e-09 2 1.226937775986023e+00 1.226937775861527e+00 1.24496e-10 2.91815e-09 3 -1.815758374522378e+00 -1.815758374564264e+00 4.18856e-11 3.42514e-10 ----------------------------------------------------------------------------------------------------- 5 Ta 1 -5.309197150767399e-01 -5.309197147918041e-01 2.84936e-10 1.45817e-09 2 2.193374407085898e+00 2.193374406242519e+00 8.43379e-10 3.98714e-09 3 2.052861446139735e+00 2.052861446053070e+00 8.66653e-11 1.81425e-09 ----------------------------------------------------------------------------------------------------- 6 Ta 1 -1.573669870766673e+00 -1.573669870766877e+00 2.04059e-13 7.30177e-10 2 -5.303210017299025e-01 -5.303210015553715e-01 1.74531e-10 1.55571e-09 3 1.659690001222192e+00 1.659690005122979e+00 3.90079e-09 9.69282e-09 ----------------------------------------------------------------------------------------------------- 7 Ta 1 -1.063799426333873e+00 -1.063799427263568e+00 9.29695e-10 2.32433e-09 2 1.893033348155204e+00 1.893033347890891e+00 2.64313e-10 1.89246e-08 * 3 -1.936569162254616e-01 -1.936569169615155e-01 7.36054e-10 4.89009e-09 ----------------------------------------------------------------------------------------------------- 8 Ta 1 7.848921823831598e-01 7.848921838112651e-01 1.42811e-09 1.26425e-09 2 -2.623023464365982e+00 -2.623023465132531e+00 7.66549e-10 5.56342e-09 3 2.826769588916039e-01 2.826769587115220e-01 1.80082e-10 1.26925e-08 * ----------------------------------------------------------------------------------------------------- 9 Ta 1 1.227559416742747e+00 1.227559415329953e+00 1.41279e-09 2.36628e-09 2 -4.923976218096611e-01 -4.923976230591772e-01 1.24952e-09 3.12155e-09 3 1.521228207228160e+00 1.521228207306165e+00 7.80049e-11 1.87061e-09 ----------------------------------------------------------------------------------------------------- 10 Ta 1 8.704384324432288e-02 8.704384289977506e-02 3.44548e-10 1.09962e-10 2 -7.911833544521499e-01 -7.911833556769767e-01 1.22483e-09 3.70578e-09 3 1.550036889199909e+00 1.550036889236229e+00 3.63201e-11 3.70871e-10 ----------------------------------------------------------------------------------------------------- 11 Ta 1 -4.969640318332050e-01 -4.969640293715766e-01 2.46163e-09 9.55331e-10 2 1.124195543563444e+00 1.124195543687237e+00 1.23793e-10 7.10658e-10 3 -9.851062950865390e-01 -9.851062952502669e-01 1.63728e-10 5.85690e-09 ----------------------------------------------------------------------------------------------------- 12 Ta 1 1.343193415417013e+00 1.343193416386663e+00 9.69650e-10 7.76872e-09 2 -7.677804115232031e-01 -7.677804116152265e-01 9.20234e-11 2.91502e-09 3 -2.879518380346467e-01 -2.879518388098813e-01 7.75235e-10 2.73321e-09 ----------------------------------------------------------------------------------------------------- 13 Ta 1 5.713193191017325e-01 5.713193187972977e-01 3.04435e-10 3.92718e-10 2 5.867324927025352e-01 5.867324927846742e-01 8.21390e-11 1.94425e-09 3 3.172990276267111e-01 3.172990277048480e-01 7.81369e-11 5.25223e-10 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -2.185010935639359e+00 -2.185010934846530e+00 7.92829e-10 3.15706e-09 2 -1.847922663448928e+00 -1.847922663138696e+00 3.10231e-10 1.87543e-09 3 2.026439378525603e+00 2.026439378868999e+00 3.43396e-10 1.01567e-09 ----------------------------------------------------------------------------------------------------- 15 Ta 1 -2.203366198831319e-01 -2.203366208843958e-01 1.00126e-09 7.23543e-09 2 1.755756939185037e+00 1.755756939523031e+00 3.37994e-10 4.00791e-09 3 -9.024233452333819e-01 -9.024233454008200e-01 1.67438e-10 3.04818e-09 ----------------------------------------------------------------------------------------------------- 16 Ta 1 -2.543017279625415e-02 -2.543017270552731e-02 9.07268e-11 2.32606e-09 2 -1.352416516802962e+00 -1.352416516860971e+00 5.80092e-11 1.02668e-09 3 -3.891607187662450e-01 -3.891607188248249e-01 5.85799e-11 7.42317e-10 ----------------------------------------------------------------------------------------------------- 17 Ta 1 1.536231270115049e+00 1.536231269917571e+00 1.97478e-10 4.94819e-10 2 9.988485386824831e-01 9.988485385979167e-01 8.45665e-11 1.94867e-09 3 1.122634087526466e+00 1.122634087557903e+00 3.14375e-11 4.95105e-09 ----------------------------------------------------------------------------------------------------- 18 Ta 1 -3.431074604237291e+00 -3.431074604094796e+00 1.42495e-10 6.26195e-09 2 -1.801211162214435e+00 -1.801211162080587e+00 1.33848e-10 5.77458e-09 3 -2.738402761564371e+00 -2.738402761509729e+00 5.46416e-11 1.78497e-09 ----------------------------------------------------------------------------------------------------- 19 Ta 1 -2.544896768184719e+00 -2.544896768730893e+00 5.46173e-10 2.59153e-09 2 -1.814022739603468e+00 -1.814022739200049e+00 4.03418e-10 3.89407e-09 3 -3.616426058484062e-01 -3.616426057657898e-01 8.26164e-11 1.05373e-09 ----------------------------------------------------------------------------------------------------- 20 Ta 1 1.888023826415539e+00 1.888023826312114e+00 1.03425e-10 3.29612e-09 2 1.884072874870464e-01 1.884072874403092e-01 4.67373e-11 2.25223e-09 3 -2.007799145393744e+00 -2.007799145343904e+00 4.98401e-11 1.81614e-09 ----------------------------------------------------------------------------------------------------- 21 Ta 1 1.988464446461514e-02 1.988464461852385e-02 1.53909e-10 3.09043e-09 2 1.145550843790270e+00 1.145550843823459e+00 3.31881e-11 8.13959e-10 3 -5.257876774188135e-01 -5.257876775260507e-01 1.07237e-10 1.33832e-09 ----------------------------------------------------------------------------------------------------- 22 Ta 1 -8.003680903001770e-01 -8.003680903194487e-01 1.92717e-11 1.81678e-09 2 -1.910101736675762e+00 -1.910101737006599e+00 3.30837e-10 4.86586e-09 3 -5.350063815053825e-01 -5.350063751668613e-01 6.33852e-09 6.71357e-09 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -1.157842000359671e+00 -1.157841999997408e+00 3.62263e-10 3.60751e-09 2 1.683322839155057e+00 1.683322840552148e+00 1.39709e-09 1.73502e-09 3 -1.686736432573712e+00 -1.686736432226976e+00 3.46736e-10 1.09072e-08 ----------------------------------------------------------------------------------------------------- 24 Ta 1 4.487811274718572e+00 4.487811274922570e+00 2.03998e-10 3.65218e-09 2 1.749213999874246e+00 1.749214000365358e+00 4.91112e-10 3.48550e-09 3 2.016236005312114e+00 2.016236004495963e+00 8.16150e-10 3.25988e-09 ----------------------------------------------------------------------------------------------------- 25 Ta 1 -5.900888690270079e-03 -5.900888760562817e-03 7.02927e-11 3.70048e-09 2 3.027463416828944e-01 3.027463418425438e-01 1.59649e-10 8.11193e-09 3 4.209717794980078e-01 4.209717790589044e-01 4.39103e-10 2.38175e-09 ----------------------------------------------------------------------------------------------------- 26 Ta 1 -1.143077559682421e-01 -1.143077558002210e-01 1.68021e-10 1.17044e-09 2 -1.361308984402727e+00 -1.361308984440643e+00 3.79168e-11 1.99172e-09 3 3.342304955282541e-01 3.342304953751937e-01 1.53060e-10 1.17767e-09 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -9.235775485160599e-01 -9.235775488744863e-01 3.58426e-10 2.66877e-09 2 -6.803148639320089e-01 -6.803148640647942e-01 1.32785e-10 5.00078e-09 3 4.569680023898139e-01 4.569680026201219e-01 2.30308e-10 2.55966e-09 ----------------------------------------------------------------------------------------------------- 28 Ta 1 2.102896256774172e+00 2.102896256119700e+00 6.54473e-10 1.47699e-09 2 -9.768514187333546e-01 -9.768514187111674e-01 2.21871e-11 6.51790e-10 3 -1.529635133736950e+00 -1.529635133736788e+00 1.61648e-13 3.32331e-09 ----------------------------------------------------------------------------------------------------- 29 Ta 1 1.874461995992508e+00 1.874461996229612e+00 2.37104e-10 1.60725e-08 * 2 2.463117125609021e+00 2.463117125390300e+00 2.18721e-10 2.71105e-09 3 -4.836511975033543e-01 -4.836511969794712e-01 5.23883e-10 5.69369e-09 ----------------------------------------------------------------------------------------------------- 30 Ta 1 -2.037955078989377e+00 -2.037955079352895e+00 3.63518e-10 2.19933e-09 2 -2.440389618000852e+00 -2.440389617863613e+00 1.37239e-10 9.24487e-10 3 4.140652692375365e-01 4.140652693792097e-01 1.41673e-10 1.46822e-09 ----------------------------------------------------------------------------------------------------- 31 Ta 1 -1.328982470787814e+00 -1.328982470133736e+00 6.54077e-10 8.61176e-09 2 6.805574510163717e-01 6.805574506071891e-01 4.09183e-10 2.55095e-09 3 -6.433233663562902e-01 -6.433233659671583e-01 3.89132e-10 2.69896e-09 ----------------------------------------------------------------------------------------------------- 32 Ta 1 -1.626830345337181e-01 -1.626830361925118e-01 1.65879e-09 6.00952e-09 2 -7.599817965714453e-01 -7.599817947739814e-01 1.79746e-09 4.03596e-09 3 -1.871439860753864e+00 -1.871439860465225e+00 2.88640e-10 1.65246e-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 discontinuities. Maximum error obtained for particle = 25, direction = 1: |F_model - F_numer| error = ----------------------- = 1.19122e-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 = Cu Ta | a0 = 3.853226426276997 | (Configuration in file "config-CuTa.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 -2.952251479198833e+00 -2.952251479236471e+00 3.76388e-11 3.77689e-09 2 -1.243689821859478e+00 -1.243689821953212e+00 9.37335e-11 3.59031e-10 3 -4.054775369905575e+00 -4.054775368982109e+00 9.23466e-10 7.62705e-10 ----------------------------------------------------------------------------------------------------- 2 Ta 1 5.278764085965650e+00 5.278764085019820e+00 9.45830e-10 2.50664e-09 2 -7.071067003295415e+00 -7.071067003419570e+00 1.24155e-10 1.99808e-09 3 -5.682573409663887e+00 -5.682573409686590e+00 2.27027e-11 1.26427e-08 ----------------------------------------------------------------------------------------------------- 3 Ta 1 3.537457042201346e+00 3.537457042675472e+00 4.74126e-10 1.56405e-09 2 -2.064516999841081e+00 -2.064517000005350e+00 1.64269e-10 8.23182e-10 3 4.808063335962450e+00 4.808063335252793e+00 7.09656e-10 8.94140e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -1.401093764287792e+00 -1.401093764392759e+00 1.04968e-10 6.15283e-09 2 2.032496581515481e+00 2.032496581535437e+00 1.99556e-11 1.17307e-09 3 1.474804357187500e+00 1.474804357130695e+00 5.68050e-11 1.61674e-09 ----------------------------------------------------------------------------------------------------- 5 Ta 1 1.174861365526294e+00 1.174861365892203e+00 3.65909e-10 3.79676e-09 2 1.869239971307382e+00 1.869239971671099e+00 3.63717e-10 1.42007e-08 3 3.341775376834626e-02 3.341775356244961e-02 2.05897e-10 2.35309e-09 ----------------------------------------------------------------------------------------------------- 6 Ta 1 -2.284818180166741e+00 -2.284818180274377e+00 1.07636e-10 3.15505e-09 2 4.363945103030619e-01 4.363945104488683e-01 1.45806e-10 6.11185e-10 3 1.809518977451096e+00 1.809518977472341e+00 2.12457e-11 6.99747e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -1.138126551963540e+00 -1.138126552195032e+00 2.31492e-10 3.22716e-09 2 8.629749925914912e-01 8.629749927589224e-01 1.67431e-10 1.79850e-09 3 1.413486309181421e-01 1.413486310467539e-01 1.28612e-10 1.40403e-09 ----------------------------------------------------------------------------------------------------- 8 Cu 1 3.189807603607072e+00 3.189807603409066e+00 1.98006e-10 1.10477e-09 2 -1.498152694278665e+00 -1.498152694383358e+00 1.04693e-10 1.07474e-09 3 2.038383771432108e+00 2.038383771286103e+00 1.46005e-10 2.14438e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -6.879405422061945e+00 -6.879405422011463e+00 5.04814e-11 6.73275e-09 2 5.050677091666787e+00 5.050677091504467e+00 1.62321e-10 8.12467e-10 3 -1.258038784187889e+00 -1.258038784166584e+00 2.13052e-11 2.85061e-09 ----------------------------------------------------------------------------------------------------- 10 Cu 1 4.307714436010988e-01 4.307714439475502e-01 3.46451e-10 1.79705e-09 2 -6.806505850063608e-01 -6.806505850982437e-01 9.18829e-11 5.96201e-10 3 3.294723741070693e-01 3.294723740529600e-01 5.41093e-11 1.42801e-09 ----------------------------------------------------------------------------------------------------- 11 Ta 1 -1.482532926924733e+00 -1.482532928479777e+00 1.55504e-09 1.15596e-08 2 3.253992999095122e+00 3.253992999045531e+00 4.95901e-11 6.52935e-10 3 6.350503135149308e+00 6.350503135398738e+00 2.49430e-10 1.30468e-08 ----------------------------------------------------------------------------------------------------- 12 Cu 1 4.853307249134069e-01 4.853307235240085e-01 1.38940e-09 1.71300e-09 2 1.083992453100485e-01 1.083992470420862e-01 1.73204e-09 1.27475e-08 3 -3.210424614473114e-01 -3.210424631099887e-01 1.66268e-09 9.69368e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 2.901920398043382e+00 2.901920398065896e+00 2.25144e-11 3.39428e-10 2 9.551017138044987e-01 9.551017138127376e-01 8.23885e-12 1.16266e-09 3 -1.564117218856401e+00 -1.564117218866236e+00 9.83547e-12 1.12917e-09 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -1.052568496996979e+00 -1.052568497404257e+00 4.07278e-10 1.21776e-09 2 -2.261536542095641e+00 -2.261536541929687e+00 1.65953e-10 2.38621e-09 3 2.600136596314337e+00 2.600136597363309e+00 1.04897e-09 4.26626e-09 ----------------------------------------------------------------------------------------------------- 15 Ta 1 -1.926379832655788e+00 -1.926379832794856e+00 1.39068e-10 1.58288e-09 2 1.765059914833006e+00 1.765059915252425e+00 4.19419e-10 1.04674e-08 3 -2.692661526301960e+00 -2.692661527296232e+00 9.94272e-10 3.99948e-09 ----------------------------------------------------------------------------------------------------- 16 Cu 1 3.278446480953937e+00 3.278446482881508e+00 1.92757e-09 1.72440e-08 2 1.222999388452490e+00 1.222999388404993e+00 4.74973e-11 2.52023e-09 3 -1.583298713634691e+00 -1.583298718397806e+00 4.76312e-09 4.65211e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.259266401538249e+00 -1.259266401166005e+00 3.72244e-10 5.21639e-09 2 -1.982362791212617e+00 -1.982362791227664e+00 1.50466e-11 2.11172e-10 3 5.753173673033622e-01 5.753173666118799e-01 6.91482e-10 4.86829e-09 ----------------------------------------------------------------------------------------------------- 18 Ta 1 1.125572438417179e+00 1.125572438548618e+00 1.31439e-10 1.23725e-09 2 3.822599620122902e+00 3.822599621134425e+00 1.01152e-09 7.04984e-09 3 -2.651397065314159e+00 -2.651397064684019e+00 6.30140e-10 1.55151e-09 ----------------------------------------------------------------------------------------------------- 19 Ta 1 -1.915874640486636e+00 -1.915874640747904e+00 2.61268e-10 3.18366e-09 2 -2.968948395412723e+00 -2.968948394787072e+00 6.25651e-10 5.16299e-09 3 1.694686225130079e+00 1.694686225111308e+00 1.87710e-11 1.42966e-09 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -8.573131726465143e-02 -8.573131743277765e-02 1.68126e-10 1.72871e-09 2 8.655047340784374e-01 8.655047341191047e-01 4.06672e-11 5.76160e-10 3 5.438103125933509e-01 5.438103126502617e-01 5.69108e-11 3.33760e-09 ----------------------------------------------------------------------------------------------------- 21 Ta 1 2.369108185503900e+00 2.369108188284377e+00 2.78048e-09 7.03418e-09 2 -3.143435830487531e+00 -3.143435830162944e+00 3.24587e-10 5.19565e-09 3 -2.929772744475163e+00 -2.929772744125470e+00 3.49693e-10 8.98208e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -2.935303947541816e-01 -2.935303948660931e-01 1.11911e-10 4.38972e-10 2 -9.449977309082306e-01 -9.449977308022272e-01 1.06003e-10 3.78621e-09 3 9.961156562937223e-01 9.961156561549654e-01 1.38757e-10 1.21312e-10 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -3.097560968061119e+00 -3.097560968353404e+00 2.92284e-10 2.55337e-09 2 1.544988442594475e+00 1.544988442550246e+00 4.42293e-11 2.31741e-09 3 -1.845423285306193e+00 -1.845423285216126e+00 9.00664e-11 1.78696e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 3.368569130608611e+00 3.368569131042324e+00 4.33714e-10 3.07117e-09 2 5.517385160341730e+00 5.517385159327980e+00 1.01375e-09 5.63564e-09 3 2.804713959617058e+00 2.804713958667973e+00 9.49086e-10 7.27538e-09 ----------------------------------------------------------------------------------------------------- 25 Ta 1 -7.618574789905379e-02 -7.618574718894078e-02 7.10113e-10 7.99124e-09 2 -1.267877925641130e+00 -1.267877923975589e+00 1.66554e-09 1.11763e-08 3 4.498276329848299e-01 4.498276318289313e-01 1.15590e-09 1.40649e-08 ----------------------------------------------------------------------------------------------------- 26 Ta 1 -1.744400301812044e+00 -1.744400306718497e+00 4.90645e-09 8.03092e-09 2 1.655514534950709e+00 1.655514535016447e+00 6.57376e-11 6.02615e-09 3 1.342034015380027e+00 1.342034016516567e+00 1.13654e-09 1.72746e-08 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -1.328477104607069e+00 -1.328477104642287e+00 3.52181e-11 2.35213e-10 2 -2.271601169717116e+00 -2.271601169646591e+00 7.05249e-11 9.53298e-10 3 9.911544133930716e-01 9.911544135951756e-01 2.02104e-10 4.07335e-10 ----------------------------------------------------------------------------------------------------- 28 Ta 1 1.649658438801401e+00 1.649658438776572e+00 2.48295e-11 1.51262e-09 2 -1.180215311184166e+00 -1.180215311155163e+00 2.90030e-11 8.98560e-10 3 -1.705706640415088e+00 -1.705706640477888e+00 6.28007e-11 1.94393e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 1.755325713680929e+00 1.755325711498824e+00 2.18211e-09 6.24795e-09 2 -1.370555919263759e+00 -1.370555919943857e+00 6.80097e-10 8.62715e-09 3 1.631465438750048e-01 1.631465438709200e-01 4.08479e-12 1.69260e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -1.213998221829970e+00 -1.213998221601021e+00 2.28949e-10 2.43380e-09 2 -1.209745228609055e+00 -1.209745229014966e+00 4.05911e-10 2.65976e-09 3 -8.432285273953227e-01 -8.432285266525361e-01 7.42787e-10 2.41868e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -1.110454630048193e+00 -1.110454630183137e+00 1.34943e-10 2.77679e-09 2 -3.936720595081334e-01 -3.936720596425005e-01 1.34367e-10 2.02643e-09 3 -1.497556996201760e+00 -1.497556996870403e+00 6.68643e-10 2.64773e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 6.970633307333135e-01 6.970633306062727e-01 1.27041e-10 1.06110e-09 2 5.896971073534768e-01 5.896971073723910e-01 1.89142e-11 3.43381e-10 3 -5.168623157554655e-01 -5.168623159947654e-01 2.39300e-10 5.30224e-10 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 12, direction = 2: |F_model - F_numer| error = ----------------------- = 1.59783e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.76502e-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 1.76502e-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.