!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KimSeolJi_2017_PtCo__MO_545073984441_000 Supported species : Co Pt 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 = Co | a0 = 3.5365657806396484 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 5.493815150155035e-01 5.493815150138028e-01 1.70064e-12 1.60401e-10 2 -7.803858835990996e-02 -7.803858836412753e-02 4.21757e-12 2.44268e-10 3 -2.875747610374824e-01 -2.875747610366720e-01 8.10352e-13 1.84692e-10 ----------------------------------------------------------------------------------------------------- 2 Co 1 -1.145052457379020e+00 -1.145052457425287e+00 4.62677e-11 1.20604e-10 2 2.179242952720710e-01 2.179242953008563e-01 2.87853e-11 1.23122e-10 3 1.320028043418831e+00 1.320028043419329e+00 4.97380e-13 4.20570e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 8.106518755170371e-01 8.106518755760220e-01 5.89849e-11 1.13059e-10 2 1.107375501261715e+00 1.107375501279051e+00 1.73364e-11 1.70217e-10 3 -1.158536700933331e+00 -1.158536700927404e+00 5.92748e-12 8.14393e-11 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.680510899527742e+00 1.680510899524638e+00 3.10396e-12 6.68205e-11 2 4.170846395164907e-01 4.170846394977741e-01 1.87166e-11 4.06069e-10 3 5.037327012146212e-01 5.037327012196838e-01 5.06262e-12 1.57445e-10 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.391093535478568e-01 -1.391093535566093e-01 8.75247e-12 1.57588e-10 2 4.188953065671597e-01 4.188953065900936e-01 2.29339e-11 2.60767e-10 3 9.217775278111081e-01 9.217775278045398e-01 6.56830e-12 2.13098e-11 ----------------------------------------------------------------------------------------------------- 6 Co 1 -5.903014666742687e-01 -5.903014666845221e-01 1.02534e-11 2.25326e-10 2 3.765029278224203e-01 3.765029278673292e-01 4.49089e-11 1.11726e-10 3 5.202706733175146e-01 5.202706733276810e-01 1.01663e-11 4.17258e-11 ----------------------------------------------------------------------------------------------------- 7 Co 1 1.748556243086587e+00 1.748556243084356e+00 2.23110e-12 7.84508e-09 * 2 -2.165022688201590e+00 -2.165022688217335e+00 1.57447e-11 3.72485e-10 3 -2.594644122577835e+00 -2.594644122624095e+00 4.62599e-11 3.67226e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -2.057797179259330e+00 -2.057797179226646e+00 3.26841e-11 2.65941e-10 2 -1.256833704010338e+00 -1.256833703965404e+00 4.49341e-11 7.15430e-11 3 -1.004465575854365e+00 -1.004465575901908e+00 4.75429e-11 6.13745e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 1.329390983528545e-01 1.329390983674328e-01 1.45783e-11 1.47073e-10 2 -6.696898951175420e-01 -6.696898951196790e-01 2.13707e-12 1.50427e-10 3 3.388779632456600e-01 3.388779632572217e-01 1.15618e-11 1.87635e-10 ----------------------------------------------------------------------------------------------------- 10 Co 1 -1.678475537869475e+00 -1.678475537975039e+00 1.05564e-10 3.59491e-10 2 1.042564649890142e+00 1.042564649930436e+00 4.02935e-11 4.86403e-10 3 -2.759809634049963e+00 -2.759809633882326e+00 1.67637e-10 5.35654e-10 ----------------------------------------------------------------------------------------------------- 11 Co 1 -1.393395313040100e+00 -1.393395313115549e+00 7.54494e-11 3.20858e-10 2 -1.639271211185854e+00 -1.639271211122442e+00 6.34119e-11 1.89302e-10 3 1.875569567825139e+00 1.875569567802533e+00 2.26057e-11 6.45511e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 4.563716124807096e-01 4.563716124511838e-01 2.95258e-11 2.99419e-10 2 1.448334945479839e-02 1.448334948916359e-02 3.43652e-11 1.34952e-10 3 4.646451142739630e-01 4.646451143537071e-01 7.97441e-11 2.67459e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 -1.469133225727285e+00 -1.469133225732406e+00 5.12101e-12 3.27218e-10 2 -1.808825555213503e+00 -1.808825555200673e+00 1.28302e-11 5.03680e-10 3 -2.736187960488991e+00 -2.736187960455441e+00 3.35496e-11 3.87806e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 5.997263606284429e-01 5.997263606430709e-01 1.46281e-11 2.53898e-10 2 1.076225817353616e+00 1.076225817351910e+00 1.70575e-12 2.25296e-10 3 -8.976085518037184e-02 -8.976085519964512e-02 1.92733e-11 1.69925e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 2.450676549067278e+00 2.450676549034719e+00 3.25588e-11 7.02860e-11 2 -4.113160272343181e-01 -4.113160272989858e-01 6.46677e-11 4.10937e-10 3 1.389134110353503e+00 1.389134110307874e+00 4.56295e-11 1.67395e-10 ----------------------------------------------------------------------------------------------------- 16 Co 1 2.193949878190729e+00 2.193949878142130e+00 4.85985e-11 5.20582e-10 2 1.948745069397495e+00 1.948745069392789e+00 4.70535e-12 1.10619e-10 3 1.948299794440788e+00 1.948299794411217e+00 2.95715e-11 6.53662e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 6.914525913779217e-01 6.914525913455337e-01 3.23880e-11 8.42603e-10 2 5.037245301572250e-01 5.037245300845201e-01 7.27048e-11 1.71241e-10 3 2.869667604658676e-01 2.869667604353291e-01 3.05385e-11 2.82060e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 -3.548828825026180e-01 -3.548828822190971e-01 2.83521e-10 7.06629e-10 2 4.552820934232572e-01 4.552820934117095e-01 1.15477e-11 5.70185e-10 3 3.047567999206653e-01 3.047567999288524e-01 8.18706e-12 8.55605e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 -3.426745435711092e-01 -3.426745436763598e-01 1.05251e-10 4.44196e-10 2 7.045868536677367e-01 7.045868537162032e-01 4.84666e-11 1.73947e-09 * 3 -5.672312624595925e-01 -5.672312624812677e-01 2.16751e-11 4.46789e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 7.741444233893428e-01 7.741444233673914e-01 2.19513e-11 3.19483e-10 2 3.376998381976568e-01 3.376998381959154e-01 1.74144e-12 2.43656e-10 3 -4.498322533009016e-01 -4.498322533041396e-01 3.23797e-12 2.72523e-09 * ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.640165173263163e+00 -1.640165173247588e+00 1.55753e-11 1.18307e-10 2 7.768123725892701e-01 7.768123725648514e-01 2.44187e-11 5.46771e-10 3 1.564375929571245e+00 1.564375929648748e+00 7.75029e-11 1.98140e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -6.526943857851896e-01 -6.526943857858932e-01 7.03659e-13 7.24876e-11 2 1.715562821632754e+00 1.715562821626071e+00 6.68354e-12 2.64049e-10 3 2.019833331008687e+00 2.019833331102451e+00 9.37641e-11 4.52899e-10 ----------------------------------------------------------------------------------------------------- 23 Co 1 -6.183481462693087e-01 -6.183481462261305e-01 4.31781e-11 2.18492e-11 2 4.288331783990553e-01 4.288331784095509e-01 1.04955e-11 1.53034e-10 3 -4.123479106276136e-01 -4.123479106226833e-01 4.93022e-12 3.93846e-10 ----------------------------------------------------------------------------------------------------- 24 Co 1 6.940948952318340e-01 6.940948950951104e-01 1.36724e-10 1.42802e-10 2 -1.064614923853192e-01 -1.064614924510956e-01 6.57764e-11 2.72368e-10 3 -1.451182156268072e+00 -1.451182156276523e+00 8.45146e-12 7.72369e-11 ----------------------------------------------------------------------------------------------------- 25 Co 1 -6.871034442889562e-02 -6.871034440604966e-02 2.28460e-11 5.22741e-11 2 -1.139319019645480e+00 -1.139319019603638e+00 4.18419e-11 8.03354e-10 3 6.153866401870665e-02 6.153866400174846e-02 1.69582e-11 3.35826e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 -8.445003646550788e-01 -8.445003646222957e-01 3.27831e-11 7.81360e-10 2 6.008530774391113e-01 6.008530774477960e-01 8.68472e-12 1.18192e-09 3 -4.126546378875998e-01 -4.126546377937255e-01 9.38743e-11 6.12613e-10 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.636882537420622e+00 1.636882537441797e+00 2.11753e-11 6.09126e-09 * 2 -2.159886517284501e+00 -2.159886517263701e+00 2.08007e-11 1.88036e-09 * 3 -6.166410655203346e-01 -6.166410655450251e-01 2.46905e-11 3.00515e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 -1.043422970725287e+00 -1.043422970698114e+00 2.71736e-11 3.46435e-10 2 1.324379356802082e+00 1.324379356801410e+00 6.71685e-13 1.31123e-10 3 -4.625642903676216e-01 -4.625642904140237e-01 4.64022e-11 1.99673e-10 ----------------------------------------------------------------------------------------------------- 29 Co 1 -8.318448029115673e-01 -8.318448029797710e-01 6.82038e-11 2.71220e-10 2 -7.822480803362313e-01 -7.822480804187473e-01 8.25160e-11 4.97371e-10 3 9.244737223099847e-01 9.244737223232387e-01 1.32540e-11 2.07277e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 -7.656556647931729e-01 -7.656556647848666e-01 8.30636e-12 1.80243e-10 2 -2.111713015749349e-01 -2.111713015770489e-01 2.11400e-12 2.69441e-10 3 5.051288329416176e-01 5.051288329307954e-01 1.08222e-11 4.55549e-11 ----------------------------------------------------------------------------------------------------- 31 Co 1 7.434768690614491e-01 7.434768689996827e-01 6.17664e-11 3.12724e-10 2 -4.507756268028527e-01 -4.507756268527203e-01 4.98677e-11 5.04422e-09 * 3 5.654043610336899e-01 5.654043610514033e-01 1.77135e-11 1.44774e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 4.733484640546724e-01 4.733484639023818e-01 1.52291e-10 4.97939e-10 2 -5.886759714916827e-01 -5.886759714546250e-01 3.70577e-11 8.28624e-11 3 -5.113807106175176e-01 -5.113807106868486e-01 6.93311e-11 3.45236e-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 = 12, direction = 2: |F_model - F_numer| error = ----------------------- = 2.37274e-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 = Pt | a0 = 3.9173717498779297 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 8.094844323875117e-01 8.094844323753877e-01 1.21240e-11 9.31749e-10 2 1.790496264302401e+00 1.790496264438160e+00 1.35759e-10 4.25167e-10 3 3.052012887371005e-01 3.052012887387999e-01 1.69947e-12 9.88351e-11 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -1.467808122205144e+00 -1.467808122136908e+00 6.82365e-11 3.54957e-10 2 -3.127378090223715e+00 -3.127378090245509e+00 2.17937e-11 8.92154e-10 3 -4.098164154639906e+00 -4.098164154653300e+00 1.33937e-11 8.00632e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 5.933240640800804e-01 5.933240640901974e-01 1.01170e-11 1.55097e-10 2 -3.060081014715670e-01 -3.060081014213217e-01 5.02454e-11 4.50697e-10 3 1.275651871755411e+00 1.275651871872274e+00 1.16863e-10 1.19652e-08 * ----------------------------------------------------------------------------------------------------- 4 Pt 1 -5.430542247513164e-02 -5.430542246689003e-02 8.24161e-12 1.36430e-10 2 -2.483222038545341e+00 -2.483222038569089e+00 2.37486e-11 1.94149e-10 3 -5.998254584803558e-01 -5.998254584554887e-01 2.48671e-11 2.34954e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 -9.847224721262373e-01 -9.847224721538549e-01 2.76176e-11 2.66409e-10 2 -1.293461541896216e-01 -1.293461542064643e-01 1.68427e-11 4.77617e-10 3 1.616818287437978e-01 1.616818287478060e-01 4.00821e-12 9.39240e-11 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -1.004309366995824e-02 -1.004309367544978e-02 5.49154e-12 1.86885e-10 2 4.488185556496066e-01 4.488185556301040e-01 1.95026e-11 8.33320e-11 3 7.798053903352793e-01 7.798053902121466e-01 1.23133e-10 1.45421e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -6.704963335320925e-01 -6.704963334748987e-01 5.71938e-11 1.41737e-10 2 -1.150468166652961e+00 -1.150468166647248e+00 5.71254e-12 2.21245e-10 3 -1.304811518202947e+00 -1.304811518194600e+00 8.34732e-12 2.06006e-09 * ----------------------------------------------------------------------------------------------------- 8 Pt 1 1.848384513585712e+00 1.848384513761738e+00 1.76026e-10 7.12865e-10 2 -5.064475181274360e-01 -5.064475180958902e-01 3.15459e-11 3.02337e-10 3 1.343241606793980e+00 1.343241606689995e+00 1.03984e-10 3.66007e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 1.175648033831008e+00 1.175648033823396e+00 7.61191e-12 6.22156e-11 2 1.887680101937424e-01 1.887680102319859e-01 3.82435e-11 1.82754e-10 3 6.908076713828500e-01 6.908076713781451e-01 4.70490e-12 1.20052e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -4.541652460941348e-02 -4.541652465333674e-02 4.39233e-11 3.06246e-10 2 -1.079285744681105e+00 -1.079285744707240e+00 2.61355e-11 1.22675e-10 3 1.203124658944948e+00 1.203124658873526e+00 7.14222e-11 4.96365e-11 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -2.779321175741366e-01 -2.779321174897135e-01 8.44231e-11 7.86071e-10 2 4.970401212088891e+00 4.970401212160601e+00 7.17097e-11 5.64010e-10 3 1.277170584222354e+00 1.277170584168353e+00 5.40004e-11 5.83451e-10 ----------------------------------------------------------------------------------------------------- 12 Pt 1 1.360571955874810e+00 1.360571955986115e+00 1.11305e-10 3.53037e-10 2 -1.106244306955537e+00 -1.106244306973309e+00 1.77718e-11 9.59237e-11 3 -2.286896626278595e-01 -2.286896626860044e-01 5.81449e-11 1.55505e-10 ----------------------------------------------------------------------------------------------------- 13 Pt 1 -3.128511508924310e-01 -3.128511508034252e-01 8.90058e-11 3.02125e-10 2 1.977659607009956e+00 1.977659607011100e+00 1.14397e-12 1.70713e-10 3 1.008061066148987e-01 1.008061066084170e-01 6.48168e-12 3.89646e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -8.926417578743258e-01 -8.926417578977739e-01 2.34481e-11 7.46809e-11 2 -2.001995434031643e+00 -2.001995434014229e+00 1.74141e-11 9.39453e-11 3 1.862219348871931e+00 1.862219348896452e+00 2.45204e-11 1.05428e-09 ----------------------------------------------------------------------------------------------------- 15 Pt 1 -4.215914117527655e-01 -4.215914117099925e-01 4.27730e-11 2.13534e-10 2 8.457127666530518e-01 8.457127667450500e-01 9.19982e-11 4.26763e-10 3 -6.290716837907119e-01 -6.290716837763696e-01 1.43423e-11 7.12794e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 1.482838890519414e+00 1.482838890582006e+00 6.25915e-11 8.44760e-10 2 -3.997524383445322e-01 -3.997524383630027e-01 1.84706e-11 3.17848e-10 3 -2.091016811451360e+00 -2.091016811555880e+00 1.04520e-10 1.38093e-09 ----------------------------------------------------------------------------------------------------- 17 Pt 1 9.904359254252522e-01 9.904359253653220e-01 5.99302e-11 1.29272e-10 2 1.249787746524582e+00 1.249787746536692e+00 1.21103e-11 5.06439e-11 3 -1.534024329755716e-02 -1.534024331798535e-02 2.04282e-11 5.05194e-11 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -1.705535039331066e-01 -1.705535038953395e-01 3.77672e-11 4.74110e-10 2 -2.854967768217072e+00 -2.854967768191484e+00 2.55884e-11 7.17283e-10 3 2.182599193987862e+00 2.182599193895486e+00 9.23759e-11 1.15232e-11 ----------------------------------------------------------------------------------------------------- 19 Pt 1 2.252674116761724e-01 2.252674117526548e-01 7.64824e-11 1.87248e-10 2 1.541989417805967e+00 1.541989417797080e+00 8.88689e-12 1.74517e-10 3 -1.350770286975574e+00 -1.350770286905164e+00 7.04106e-11 2.54630e-10 ----------------------------------------------------------------------------------------------------- 20 Pt 1 1.350144233729347e+00 1.350144233726880e+00 2.46714e-12 1.20372e-10 2 -8.031564338979966e-02 -8.031564342679998e-02 3.70003e-11 4.20453e-11 3 -1.175012314754329e+00 -1.175012314763761e+00 9.43201e-12 1.73036e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -2.771903183113040e-01 -2.771903182324296e-01 7.88745e-11 1.41001e-09 2 -5.449633888089728e-02 -5.449633889783963e-02 1.69424e-11 1.15138e-09 3 -1.345016877139831e+00 -1.345016876935776e+00 2.04055e-10 1.20199e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 -2.792969365008257e-01 -2.792969364573773e-01 4.34484e-11 1.65896e-10 2 1.725503980557303e+00 1.725503980571656e+00 1.43536e-11 2.42365e-10 3 1.893767763281835e+00 1.893767763257638e+00 2.41973e-11 1.17761e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -8.819369572288109e-01 -8.819369574513473e-01 2.22536e-10 2.96359e-10 2 1.246336790115595e+00 1.246336790169338e+00 5.37432e-11 2.86621e-10 3 -6.339057077161994e-01 -6.339057077600533e-01 4.38539e-11 2.80552e-10 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -4.991453346203466e-01 -4.991453345896550e-01 3.06916e-11 6.31452e-10 2 -3.469124664858041e+00 -3.469124664865511e+00 7.46914e-12 3.35612e-10 3 3.236021259759187e+00 3.236021259766059e+00 6.87228e-12 9.83329e-11 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -1.316462645018355e+00 -1.316462645019657e+00 1.30274e-12 5.56044e-10 2 2.577897633146499e+00 2.577897633164646e+00 1.81473e-11 2.68559e-10 3 2.247515083800587e+00 2.247515083812828e+00 1.22409e-11 3.17178e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -4.025013503751140e+00 -4.025013503761432e+00 1.02922e-11 3.81934e-10 2 8.004879257414808e-01 8.004879257960514e-01 5.45707e-11 1.14956e-09 3 -1.243309276695219e+00 -1.243309276751839e+00 5.66200e-11 3.29346e-09 * ----------------------------------------------------------------------------------------------------- 27 Pt 1 -4.503059756632270e+00 -4.503059756650246e+00 1.79758e-11 4.86109e-10 2 -2.624705341718405e+00 -2.624705341693625e+00 2.47793e-11 8.17080e-11 3 1.844962347759254e+00 1.844962347612661e+00 1.46593e-10 4.74529e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 1.591989206043946e+00 1.591989206024359e+00 1.95868e-11 2.97445e-10 2 -1.541694896969092e+00 -1.541694896972996e+00 3.90399e-12 9.74856e-11 3 -1.724625460037777e+00 -1.724625460005785e+00 3.19920e-11 5.89910e-11 ----------------------------------------------------------------------------------------------------- 29 Pt 1 8.490737003005139e-01 8.490737002973411e-01 3.17280e-12 1.04320e-09 2 -1.700585032625983e-02 -1.700585031210376e-02 1.41561e-11 2.65013e-08 * 3 -5.430299330552405e+00 -5.430299330366600e+00 1.85805e-10 7.12937e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 2.485254653041990e+00 2.485254652911879e+00 1.30111e-10 4.77934e-10 2 2.284104433863070e-01 2.284104433828134e-01 3.49362e-12 1.11807e-10 3 -2.436957923552343e+00 -2.436957923526050e+00 2.62923e-11 7.49728e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 5.665155682791952e-01 5.665155682851226e-01 5.92737e-12 2.54349e-10 2 -2.671360246619251e-01 -2.671360246177036e-01 4.42215e-11 1.20896e-10 3 -1.795493686774375e-01 -1.795493687387141e-01 6.12766e-11 1.19028e-10 ----------------------------------------------------------------------------------------------------- 32 Pt 1 1.761534773932843e+00 1.761534773945507e+00 1.26634e-11 2.25954e-10 2 3.607324169069567e+00 3.607324169019646e+00 4.99214e-11 1.35450e-10 3 4.081790073600536e+00 4.081790073605696e+00 5.15943e-12 5.00759e-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 = 17, direction = 3: |F_model - F_numer| error = ----------------------- = 1.33167e-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. MIXED STRUCTURE -- Species = Co Pt | a0 = 3.7866940425337816 | (Configuration in file "config-CoPt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 6.370684704512162e-01 6.370684704325137e-01 1.87025e-11 2.63686e-10 2 1.670123000329235e+00 1.670123000335981e+00 6.74638e-12 1.09284e-11 3 1.623568027842427e+00 1.623568027841541e+00 8.86402e-13 5.92249e-08 * ----------------------------------------------------------------------------------------------------- 2 Co 1 3.849376424447290e+00 3.849376424415889e+00 3.14015e-11 1.87134e-10 2 -6.416673837697822e+00 -6.416673837692291e+00 5.53069e-12 3.23147e-10 3 2.730893594922658e+00 2.730893594924041e+00 1.38289e-12 5.63967e-11 ----------------------------------------------------------------------------------------------------- 3 Pt 1 5.711744919645730e+00 5.711744919632849e+00 1.28804e-11 1.05862e-09 2 1.591156404277578e+00 1.591156404234254e+00 4.33238e-11 1.16627e-10 3 -7.541266155030058e+00 -7.541266155022051e+00 8.00782e-12 1.60138e-09 ----------------------------------------------------------------------------------------------------- 4 Co 1 -4.158150601276928e+00 -4.158150601288367e+00 1.14388e-11 2.98223e-10 2 6.040739224589219e+00 6.040739224579488e+00 9.73088e-12 1.06147e-10 3 6.049585906644621e+00 6.049585906623204e+00 2.14175e-11 1.37274e-09 ----------------------------------------------------------------------------------------------------- 5 Co 1 7.766640604275421e-02 7.766640603759545e-02 5.15876e-12 2.69282e-09 * 2 1.099762789408772e+00 1.099762789445514e+00 3.67422e-11 2.66986e-09 * 3 1.187163065135403e+00 1.187163065146233e+00 1.08298e-11 2.70441e-11 ----------------------------------------------------------------------------------------------------- 6 Co 1 -9.602961197549398e-01 -9.602961197357215e-01 1.92183e-11 1.12803e-10 2 1.150944493870836e-01 1.150944493677195e-01 1.93641e-11 7.38660e-11 3 1.061577988777340e+00 1.061577988771990e+00 5.34950e-12 1.60798e-09 ----------------------------------------------------------------------------------------------------- 7 Co 1 -1.122735722522158e+00 -1.122735722552116e+00 2.99580e-11 7.52363e-11 2 4.018352446645670e-01 4.018352446807170e-01 1.61500e-11 2.73425e-10 3 -3.053897614701868e-01 -3.053897614731604e-01 2.97362e-12 2.93157e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -5.289527762233056e+00 -5.289527762230202e+00 2.85372e-12 4.30390e-10 2 1.940419445521365e+00 1.940419445543181e+00 2.18157e-11 3.32956e-11 3 -2.565571128030585e+00 -2.565571128024394e+00 6.19060e-12 5.57428e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 -1.584816471977939e+00 -1.584816471984139e+00 6.20060e-12 9.82023e-11 2 -7.403457404104193e-01 -7.403457404070999e-01 3.31946e-12 1.36261e-10 3 -7.431065935121588e-01 -7.431065935136186e-01 1.45983e-12 7.31951e-11 ----------------------------------------------------------------------------------------------------- 10 Co 1 -1.600558387141769e+00 -1.600558387118014e+00 2.37550e-11 2.01226e-11 2 -4.841947212551776e-01 -4.841947212572598e-01 2.08217e-12 1.08904e-10 3 5.226192793609317e+00 5.226192793612103e+00 2.78622e-12 7.72920e-11 ----------------------------------------------------------------------------------------------------- 11 Pt 1 1.083473510456892e+01 1.083473510438191e+01 1.87011e-10 1.46478e-10 2 -6.785717947773220e+00 -6.785717947700292e+00 7.29274e-11 1.82211e-10 3 -1.848711478537106e+00 -1.848711478599036e+00 6.19296e-11 5.64124e-10 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -3.512617078201253e+00 -3.512617078218161e+00 1.69083e-11 7.19342e-09 * 2 1.727783115495150e+00 1.727783115500435e+00 5.28511e-12 1.37104e-10 3 -4.155195118010186e+00 -4.155195118012081e+00 1.89448e-12 6.92069e-11 ----------------------------------------------------------------------------------------------------- 13 Co 1 8.579900813885407e+00 8.579900813874760e+00 1.06475e-11 1.63904e-10 2 2.080773749692948e+00 2.080773749679905e+00 1.30438e-11 3.75849e-10 3 -5.312511654024001e+00 -5.312511654060876e+00 3.68754e-11 2.65264e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -5.238802236571033e+00 -5.238802236588829e+00 1.77964e-11 2.13809e-10 2 -6.396718170605456e+00 -6.396718170598055e+00 7.40119e-12 1.44684e-10 3 -2.032144151571370e+00 -2.032144151579363e+00 7.99227e-12 4.36176e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 -2.383461394071307e+00 -2.383461394060548e+00 1.07589e-11 4.26834e-10 2 2.638304005014828e+00 2.638304005049518e+00 3.46900e-11 4.89282e-10 3 -3.360028794775670e+00 -3.360028794770711e+00 4.95959e-12 1.93293e-09 * ----------------------------------------------------------------------------------------------------- 16 Pt 1 -3.670428296199189e+00 -3.670428296187401e+00 1.17879e-11 4.52423e-10 2 9.990961856983394e-02 9.990961852115866e-02 4.86753e-11 5.94123e-11 3 7.370972599406657e-01 7.370972599541437e-01 1.34780e-11 1.91631e-10 ----------------------------------------------------------------------------------------------------- 17 Pt 1 -3.113555918172011e+00 -3.113555918175358e+00 3.34754e-12 5.45212e-09 * 2 -3.802291390609684e+00 -3.802291390594189e+00 1.54943e-11 2.87701e-10 3 3.444654689953725e+00 3.444654689975891e+00 2.21667e-11 2.06337e-08 * ----------------------------------------------------------------------------------------------------- 18 Pt 1 -3.579044417566599e+00 -3.579044417531745e+00 3.48535e-11 2.81198e-10 2 -6.588499436745890e+00 -6.588499436822786e+00 7.68958e-11 7.79138e-10 3 -9.948218249828086e+00 -9.948218249800023e+00 2.80629e-11 6.74262e-10 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -1.756713232016412e+00 -1.756713232008823e+00 7.58926e-12 1.09806e-10 2 -1.229013358797289e+00 -1.229013358785570e+00 1.17193e-11 1.12387e-09 3 6.506246783668770e-01 6.506246784024340e-01 3.55570e-11 1.66099e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 1.642933651053997e+00 1.642933651053664e+00 3.32845e-13 3.22449e-11 2 4.562093955888932e-01 4.562093955817528e-01 7.14034e-12 2.14861e-10 3 -5.261141288290810e-01 -5.261141288672552e-01 3.81741e-11 3.77939e-09 * ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.853750114420241e-01 -1.853750114363935e-01 5.63058e-12 1.14144e-09 2 1.780512579783095e+00 1.780512579758843e+00 2.42526e-11 1.72582e-10 3 -3.998046187446473e-01 -3.998046187340938e-01 1.05535e-11 6.97946e-11 ----------------------------------------------------------------------------------------------------- 22 Pt 1 9.096554984891556e-02 9.096554981320547e-02 3.57101e-11 2.00944e-10 2 -2.256791471162765e+00 -2.256791471154827e+00 7.93721e-12 6.23017e-11 3 3.511045465579596e+00 3.511045465532570e+00 4.70264e-11 2.13400e-10 ----------------------------------------------------------------------------------------------------- 23 Co 1 -6.214550767159750e-01 -6.214550767018230e-01 1.41520e-11 5.39595e-11 2 1.346230680924108e+00 1.346230680915564e+00 8.54494e-12 6.25751e-11 3 -1.386187243010021e+00 -1.386187242987824e+00 2.21978e-11 2.28952e-10 ----------------------------------------------------------------------------------------------------- 24 Pt 1 3.126029494891014e+00 3.126029494849431e+00 4.15832e-11 6.21262e-10 2 -2.122157864057475e+00 -2.122157864237704e+00 1.80229e-10 4.27990e-10 3 1.888943035882823e+00 1.888943035910935e+00 2.81124e-11 4.42393e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -3.706602400467876e+00 -3.706602400412171e+00 5.57048e-11 3.89053e-10 2 -2.632753818231323e+00 -2.632753818227511e+00 3.81162e-12 6.65215e-11 3 -6.539909993006955e+00 -6.539909993089410e+00 8.24549e-11 5.49078e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 9.209804019399017e-01 9.209804019003115e-01 3.95902e-11 5.28038e-10 2 5.359174151744213e+00 5.359174151732697e+00 1.15161e-11 3.59801e-10 3 4.354718278917662e+00 4.354718278886472e+00 3.11902e-11 2.78831e-09 * ----------------------------------------------------------------------------------------------------- 27 Pt 1 -5.572594809750630e+00 -5.572594809766271e+00 1.56408e-11 1.28406e-10 2 1.228181845949747e+01 1.228181845946239e+01 3.50795e-11 7.65510e-10 3 9.220943067878329e+00 9.220943067875528e+00 2.80131e-12 5.75255e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 6.974375443211955e+00 6.974375443228626e+00 1.66702e-11 1.31683e-10 2 -2.837967481499513e+00 -2.837967481492915e+00 6.59739e-12 5.97606e-11 3 2.163706180360708e+00 2.163706180348742e+00 1.19660e-11 2.87059e-12 ----------------------------------------------------------------------------------------------------- 29 Co 1 2.532016080144733e+00 2.532016080113253e+00 3.14793e-11 7.32028e-11 2 1.196772609117385e+00 1.196772609075287e+00 4.20977e-11 1.72497e-10 3 -3.733906300869541e+00 -3.733906300945777e+00 7.62359e-11 1.55229e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 3.360139500445102e+00 3.360139500444514e+00 5.88862e-13 8.05045e-11 2 2.217181263525966e-01 2.217181263139711e-01 3.86254e-11 3.42515e-10 3 6.741734481603738e+00 6.741734481621453e+00 1.77147e-11 1.06299e-09 ----------------------------------------------------------------------------------------------------- 31 Pt 1 1.600024367514099e+00 1.600024367507787e+00 6.31228e-12 8.43003e-09 * 2 1.420547605418034e+00 1.420547605423429e+00 5.39502e-12 3.84714e-12 3 -7.731010681155153e-01 -7.731010681314914e-01 1.59761e-11 6.00281e-11 ----------------------------------------------------------------------------------------------------- 32 Co 1 -1.881221692009941e+00 -1.881221692016974e+00 7.03237e-12 2.02351e-10 2 -1.175759416530349e+00 -1.175759416530885e+00 5.36238e-13 2.14821e-10 3 5.787179219492796e-01 5.787179219558192e-01 6.53955e-12 8.29779e-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 = 16, direction = 2: |F_model - F_numer| error = ----------------------- = 4.87193e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.37274e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 2.37274e-09 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.