!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_000 Supported species : Co Cr Fe Mn 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 = 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 = Cr | a0 = 3.6498308181762695 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 2.253139224937385e-01 2.253139224801926e-01 1.35459e-11 5.56124e-11 2 3.426577826776374e-01 3.426577826713401e-01 6.29730e-12 5.41823e-11 3 6.069004705450367e-01 6.069004705519306e-01 6.89393e-12 1.69549e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -6.258110678858988e-01 -6.258110679027861e-01 1.68873e-11 1.18721e-09 * 2 -5.207641939983407e-01 -5.207641939971687e-01 1.17206e-12 5.54310e-11 3 3.844372262703423e-01 3.844372262848049e-01 1.44626e-11 5.16712e-11 ----------------------------------------------------------------------------------------------------- 3 Cr 1 2.549847860497352e-01 2.549847860455636e-01 4.17155e-12 5.43317e-11 2 1.052076773032372e+00 1.052076773038277e+00 5.90483e-12 1.42090e-10 3 -9.675203219516641e-02 -9.675203222176840e-02 2.66020e-11 2.71600e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 6.799664854532462e-01 6.799664854714395e-01 1.81932e-11 7.17533e-11 2 -1.207397692998355e-01 -1.207397694258148e-01 1.25979e-10 2.15132e-09 * 3 -6.762301183658506e-02 -6.762301186773842e-02 3.11534e-11 2.84693e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 -8.095197294832933e-01 -8.095197294755396e-01 7.75369e-12 5.34935e-11 2 8.310722802657849e-01 8.310722802662700e-01 4.85056e-13 3.41558e-10 3 7.009830200794014e-02 7.009830200550569e-02 2.43444e-12 3.02258e-11 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -1.507466920944046e-01 -1.507466920642306e-01 3.01740e-11 2.69538e-09 * 2 -5.704214907253042e-01 -5.704214907289444e-01 3.64020e-12 1.53977e-10 3 5.082510671790217e-01 5.082510671504139e-01 2.86078e-11 7.50130e-11 ----------------------------------------------------------------------------------------------------- 7 Cr 1 1.857529420083186e-01 1.857529420149197e-01 6.60114e-12 5.11730e-11 2 4.332532735944980e-01 4.332532736046198e-01 1.01218e-11 9.03398e-11 3 4.813425347091919e-01 4.813425347159817e-01 6.78985e-12 7.05423e-11 ----------------------------------------------------------------------------------------------------- 8 Cr 1 9.062161322978470e-01 9.062161322899309e-01 7.91611e-12 9.12833e-11 2 -1.331246712512654e+00 -1.331246712568759e+00 5.61051e-11 1.37716e-10 3 -1.408187942059745e-01 -1.408187942059479e-01 2.65898e-14 3.23888e-11 ----------------------------------------------------------------------------------------------------- 9 Cr 1 8.574704709378894e-01 8.574704709319105e-01 5.97888e-12 3.35233e-11 2 -8.664876246029742e-02 -8.664876247129835e-02 1.10009e-11 3.49637e-11 3 6.486470338498884e-01 6.486470338463280e-01 3.56037e-12 2.22246e-11 ----------------------------------------------------------------------------------------------------- 10 Cr 1 3.834425447516622e-02 3.834425447676725e-02 1.60103e-12 1.97999e-10 2 -4.556031032548229e-01 -4.556031032458637e-01 8.95922e-12 5.37958e-11 3 6.142398431198147e-01 6.142398430921554e-01 2.76593e-11 8.38460e-11 ----------------------------------------------------------------------------------------------------- 11 Cr 1 -2.485039477607676e-01 -2.485039477709312e-01 1.01636e-11 3.12368e-11 2 1.290960784839352e+00 1.290960784837127e+00 2.22489e-12 3.34651e-10 3 7.690855268292215e-01 7.690855268295380e-01 3.16525e-13 1.68198e-10 ----------------------------------------------------------------------------------------------------- 12 Cr 1 4.930047106638328e-01 4.930047106130110e-01 5.08218e-11 6.08036e-10 2 -3.531327651411620e-01 -3.531327651118068e-01 2.93552e-11 5.29485e-11 3 -5.818963572525052e-01 -5.818963572758515e-01 2.33463e-11 2.06644e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -1.353131357098596e-01 -1.353131356614873e-01 4.83723e-11 7.94200e-10 2 7.952131974373005e-01 7.952131974353821e-01 1.91835e-12 2.94725e-10 3 6.363552272844039e-02 6.363552298490711e-02 2.56467e-10 1.69036e-09 * ----------------------------------------------------------------------------------------------------- 14 Cr 1 -8.572264781790143e-01 -8.572264781802416e-01 1.22724e-12 3.15504e-11 2 -8.259244747466423e-01 -8.259244747538066e-01 7.16427e-12 2.80466e-11 3 6.721919094004799e-01 6.721919094003858e-01 9.41469e-14 6.94981e-11 ----------------------------------------------------------------------------------------------------- 15 Cr 1 -8.799204192997602e-01 -8.799204183476644e-01 9.52096e-10 2.27961e-09 * 2 8.235365158271967e-01 8.235365158092356e-01 1.79611e-11 1.34342e-10 3 -9.009274268325079e-02 -9.009274264292420e-02 4.03266e-11 3.63939e-09 * ----------------------------------------------------------------------------------------------------- 16 Cr 1 1.284194976475346e+00 1.284194976510515e+00 3.51690e-11 1.00077e-10 2 -3.735398534596592e-01 -3.735398534562152e-01 3.44408e-12 2.99554e-11 3 -1.031120668884896e+00 -1.031120668867183e+00 1.77134e-11 2.40684e-10 ----------------------------------------------------------------------------------------------------- 17 Cr 1 8.326256369818124e-01 8.326256369637882e-01 1.80241e-11 4.87741e-11 2 7.569753294993249e-01 7.569753295064369e-01 7.11198e-12 1.64458e-10 3 -2.025417048751016e-01 -2.025417048618754e-01 1.32263e-11 1.44567e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 -4.632943545813710e-01 -4.632943545365911e-01 4.47799e-11 9.02518e-11 2 -1.217132562664769e-01 -1.217132562467461e-01 1.97308e-11 2.68135e-10 3 7.523992467293472e-01 7.523992467350816e-01 5.73441e-12 1.17173e-10 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -3.431313316074834e-01 -3.431313316197092e-01 1.22258e-11 2.93370e-10 2 6.888104422291703e-01 6.888104422371800e-01 8.00970e-12 9.77173e-11 3 -9.408735201142513e-01 -9.408735201126526e-01 1.59872e-12 8.78384e-11 ----------------------------------------------------------------------------------------------------- 20 Cr 1 6.711912779350444e-01 6.711912779329692e-01 2.07523e-12 3.55349e-11 2 -1.019573497484011e-01 -1.019573497442045e-01 4.19664e-12 1.42335e-10 3 -6.623859944759568e-01 -6.623859944697548e-01 6.20204e-12 5.34990e-11 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -7.093561236781432e-02 -7.093561236882795e-02 1.01363e-12 1.81294e-10 2 6.943194393566845e-01 6.943194393791203e-01 2.24358e-11 2.21237e-10 3 3.486021363569899e-02 3.486021360847383e-02 2.72252e-11 2.49656e-10 ----------------------------------------------------------------------------------------------------- 22 Cr 1 -7.288195798983470e-01 -7.288195799096091e-01 1.12621e-11 2.98900e-11 2 7.703075432423813e-02 7.703075435859556e-02 3.43574e-11 2.57957e-10 3 4.697426070159368e-01 4.697426069280759e-01 8.78609e-11 1.80609e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -4.141416460720124e-01 -4.141416460506228e-01 2.13896e-11 2.14418e-10 2 4.921997164192541e-01 4.921997164225782e-01 3.32412e-12 1.28193e-10 3 -3.271006944245970e-01 -3.271006944041574e-01 2.04396e-11 1.39764e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 1.674192169309549e-01 1.674192168671876e-01 6.37673e-11 2.05745e-10 2 -1.387032360218777e+00 -1.387032360211876e+00 6.90115e-12 7.94194e-10 3 7.540078215581200e-01 7.540078215362120e-01 2.19079e-11 3.15425e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 8.820832745623107e-01 8.820832745543263e-01 7.98439e-12 1.32613e-09 * 2 -3.655911091961783e-01 -3.655911090690566e-01 1.27122e-10 2.99390e-09 * 3 5.998486608273506e-01 5.998486608625454e-01 3.51948e-11 4.05800e-09 * ----------------------------------------------------------------------------------------------------- 26 Cr 1 -2.296228651221897e+00 -2.296228651301484e+00 7.95870e-11 2.31203e-10 2 3.619023893840745e-02 3.619023894099272e-02 2.58527e-12 1.07890e-10 3 -1.590567829855350e+00 -1.590567829823897e+00 3.14535e-11 9.80815e-10 * ----------------------------------------------------------------------------------------------------- 27 Cr 1 -3.159099771454314e+00 -3.159099771443669e+00 1.06448e-11 1.87850e-10 2 -3.378757885683529e+00 -3.378757885663994e+00 1.95346e-11 1.38126e-10 3 9.327456448180540e-01 9.327456448073713e-01 1.06827e-11 1.31164e-10 ----------------------------------------------------------------------------------------------------- 28 Cr 1 6.912487699057411e-01 6.912487698993818e-01 6.35936e-12 1.55703e-09 * 2 -8.017223859429750e-01 -8.017223859417520e-01 1.22291e-12 1.74365e-10 3 -8.114743885014063e-01 -8.114743885107714e-01 9.36506e-12 6.64100e-10 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -6.578999945205607e-01 -6.578999945160043e-01 4.55636e-12 1.68844e-09 * 2 -6.566586289030294e-01 -6.566586288758742e-01 2.71552e-11 2.46820e-10 3 -2.823298866205866e+00 -2.823298866191049e+00 1.48166e-11 4.86078e-11 ----------------------------------------------------------------------------------------------------- 30 Cr 1 2.361856035403082e+00 2.361856035417632e+00 1.45497e-11 9.67217e-11 2 2.054287848335617e-01 2.054287848299165e-01 3.64522e-12 1.86111e-10 3 -2.709053016722621e+00 -2.709053016734251e+00 1.16294e-11 6.64131e-10 ----------------------------------------------------------------------------------------------------- 31 Cr 1 2.998931633447198e-01 2.998931633298099e-01 1.49099e-11 4.56094e-09 * 2 -9.898466190183184e-01 -9.898466190070047e-01 1.13137e-11 8.93123e-10 3 -6.950081674272295e-02 -6.950081677837390e-02 3.56510e-11 1.31371e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 1.009026356218012e+00 1.009026356246727e+00 2.87148e-11 1.61736e-10 2 3.921575407301620e+00 3.921575407328825e+00 2.72049e-11 1.48935e-10 3 3.782666807752367e+00 3.782666807776147e+00 2.37801e-11 2.65108e-11 ----------------------------------------------------------------------------------------------------- * 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 = 21, direction = 3: |F_model - F_numer| error = ----------------------- = 7.80981e-10 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 = Fe | a0 = 3.611098289489746 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 8.146679927118504e-01 8.146679927029834e-01 8.86702e-12 4.14674e-11 2 3.897074219549544e-01 3.897074219743647e-01 1.94103e-11 6.26203e-11 3 3.960754849376437e-01 3.960754849567672e-01 1.91235e-11 3.56074e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -4.567410923512596e-01 -4.567410923295085e-01 2.17511e-11 1.47068e-10 2 -1.731768346925761e-01 -1.731768347034779e-01 1.09018e-11 5.52824e-11 3 8.941204886516078e-01 8.941204886276126e-01 2.39951e-11 8.52592e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 4.389694739258259e-01 4.389694739206129e-01 5.21294e-12 7.08695e-10 2 -9.093595884412674e-02 -9.093595884391346e-02 2.13274e-13 2.13710e-10 3 -2.921454353624841e-01 -2.921454353404970e-01 2.19871e-11 6.49530e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 3.666499321822511e-01 3.666499321794958e-01 2.75530e-12 6.79342e-11 2 7.523488442107480e-01 7.523488442129831e-01 2.23510e-12 1.78103e-10 3 -5.782053061540716e-02 -5.782053061530960e-02 9.75539e-14 1.01729e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -3.993983809824247e-01 -3.993983809897986e-01 7.37393e-12 7.09766e-12 2 9.224751428272978e-01 9.224751428279430e-01 6.45151e-13 4.49281e-09 * 3 2.798287626167459e-01 2.798287625903666e-01 2.63793e-11 1.05171e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -5.798721017573291e-01 -5.798721017949099e-01 3.75808e-11 2.73606e-10 2 1.944582362302728e-01 1.944582362178855e-01 1.23873e-11 1.73062e-11 3 3.863196254338504e-01 3.863196253515947e-01 8.22557e-11 1.65567e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 6.964336187825851e-01 6.964336187908349e-01 8.24973e-12 1.86880e-10 2 -5.511517435564656e-01 -5.511517435166580e-01 3.98076e-11 1.13931e-10 3 2.610666814652509e-02 2.610666810629766e-02 4.02274e-11 1.96295e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -1.752958746316195e+00 -1.752958746290083e+00 2.61116e-11 2.99647e-10 2 -1.435135039963157e+00 -1.435135039974550e+00 1.13929e-11 5.78687e-10 3 -7.626517228056140e-02 -7.626517225405188e-02 2.65095e-11 1.17029e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 2.576823220911869e-01 2.576823220845624e-01 6.62448e-12 7.72637e-11 2 -7.761614239048595e-02 -7.761614238948036e-02 1.00558e-12 2.15971e-10 3 7.155275279253702e-02 7.155275277556554e-02 1.69715e-11 4.12641e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -7.284280696836963e-01 -7.284280695542561e-01 1.29440e-10 1.30479e-10 2 3.579284729680364e-01 3.579284729962692e-01 2.82329e-11 5.37174e-11 3 4.739703274227660e-01 4.739703274865485e-01 6.37825e-11 2.09543e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.587548048084292e+00 -1.587548048115865e+00 3.15727e-11 1.64216e-10 2 -1.274928996799620e+00 -1.274928996758145e+00 4.14742e-11 9.87002e-10 3 -1.572830595790104e-01 -1.572830596121406e-01 3.31302e-11 1.39836e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 8.813336488616098e-01 8.813336488494241e-01 1.21857e-11 1.33490e-10 2 -6.590602300426810e-01 -6.590602300519304e-01 9.24938e-12 2.59213e-10 3 1.460418808738774e-01 1.460418809491481e-01 7.52707e-11 1.44581e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.958735672933119e+00 1.958735672928008e+00 5.11124e-12 3.06159e-09 * 2 -2.288472372193052e-02 -2.288472365430977e-02 6.76208e-11 1.46969e-10 3 -1.196562194656980e+00 -1.196562194637252e+00 1.97287e-11 1.07554e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -3.745679444717328e-01 -3.745679444765107e-01 4.77790e-12 2.66466e-11 2 -2.033385185771119e-01 -2.033385185763236e-01 7.88314e-13 2.49174e-11 3 1.607985778573473e-01 1.607985778643594e-01 7.01209e-12 8.36099e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 6.426075402312414e-01 6.426075402391452e-01 7.90379e-12 1.34127e-09 2 1.148958457940560e+00 1.148958458002773e+00 6.22133e-11 3.49903e-10 3 -7.236307116609724e-01 -7.236307116267401e-01 3.42323e-11 5.12345e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.424713100492865e+00 1.424713100421351e+00 7.15137e-11 8.40181e-11 2 5.022739814001907e-01 5.022739813715117e-01 2.86791e-11 1.03000e-09 3 -1.575667293950297e+00 -1.575667293934493e+00 1.58045e-11 2.70080e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 4.319392603992677e-01 4.319392603700635e-01 2.92041e-11 1.87583e-10 2 5.653121451105415e-01 5.653121451589563e-01 4.84148e-11 4.21568e-10 3 2.403620471660111e-01 2.403620471571987e-01 8.81240e-12 3.40098e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -1.804621840230734e+00 -1.804621840230836e+00 1.01474e-13 3.94861e-10 2 -4.366750446737458e+00 -4.366750446612430e+00 1.25028e-10 4.85274e-10 3 -2.010642050614474e+00 -2.010642050646956e+00 3.24825e-11 1.07764e-08 * ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.649350484430266e-01 2.649350484400320e-01 2.99460e-12 1.29699e-10 2 9.644542081797072e-01 9.644542081583631e-01 2.13440e-11 8.12803e-11 3 -6.402998756512692e-01 -6.402998756316896e-01 1.95797e-11 1.45846e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -4.734718505141660e-01 -4.734718505523927e-01 3.82267e-11 2.23151e-10 2 -1.164275057471795e+00 -1.164275057501078e+00 2.92828e-11 9.20590e-11 3 -5.007334696487648e-01 -5.007334696935669e-01 4.48022e-11 3.88174e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.576419957458592e+00 -1.576419957539582e+00 8.09899e-11 1.87101e-09 * 2 7.753349047048677e-01 7.753349046539578e-01 5.09098e-11 1.18162e-10 3 -6.973559021158254e-01 -6.973559021595250e-01 4.36996e-11 9.99451e-09 * ----------------------------------------------------------------------------------------------------- 22 Fe 1 9.352517338384669e-03 9.352517342814252e-03 4.42958e-12 5.11419e-11 2 -8.596874105395382e-01 -8.596874105279105e-01 1.16277e-11 2.69642e-10 3 1.455130004298697e+00 1.455130004285342e+00 1.33551e-11 8.49261e-11 ----------------------------------------------------------------------------------------------------- 23 Fe 1 3.605577950052863e-01 3.605577950046047e-01 6.81566e-13 1.76123e-10 2 6.937173554656910e-01 6.937173554527076e-01 1.29834e-11 1.62024e-10 3 2.494307729841665e-01 2.494307730284900e-01 4.43235e-11 2.04425e-09 * ----------------------------------------------------------------------------------------------------- 24 Fe 1 1.871671572342479e+00 1.871671572331425e+00 1.10540e-11 1.40546e-10 2 -1.577648257653477e+00 -1.577648257778342e+00 1.24865e-10 3.71167e-10 3 1.536961250520564e+00 1.536961250445760e+00 7.48042e-11 9.38690e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.944869581127362e+00 -1.944869581069183e+00 5.81797e-11 4.24392e-10 2 -1.118385184444313e-01 -1.118385184353970e-01 9.03427e-12 4.45692e-10 3 -1.819038599508105e+00 -1.819038599551582e+00 4.34770e-11 2.16893e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -2.752883039158314e+00 -2.752883039073336e+00 8.49778e-11 2.42652e-08 * 2 1.714558368953308e+00 1.714558368961234e+00 7.92610e-12 5.69744e-10 3 2.379739962550823e+00 2.379739962535243e+00 1.55795e-11 6.20469e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.385863050961018e+00 1.385863050913384e+00 4.76343e-11 3.08337e-10 2 2.643720002000841e+00 2.643720002122871e+00 1.22030e-10 1.93938e-11 3 2.046558167884077e+00 2.046558167875802e+00 8.27516e-12 8.85931e-11 ----------------------------------------------------------------------------------------------------- 28 Fe 1 2.135295366972952e-01 2.135295366808129e-01 1.64823e-11 7.07213e-11 2 2.948131326115097e-01 2.948131325982553e-01 1.32544e-11 6.04283e-11 3 -6.431580768629348e-02 -6.431580767929058e-02 7.00290e-12 1.07967e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 3.128429236643806e+00 3.128429236622722e+00 2.10840e-11 1.79981e-10 2 1.888295414627523e+00 1.888295414571173e+00 5.63496e-11 2.43717e-08 * 3 1.979925536583652e-01 1.979925536514242e-01 6.94103e-12 2.29016e-09 * ----------------------------------------------------------------------------------------------------- 30 Fe 1 5.971502572447493e-01 5.971502572234870e-01 2.12623e-11 1.37124e-10 2 -7.111902999829247e-01 -7.111902999609457e-01 2.19790e-11 2.83896e-11 3 -7.132757300336900e-01 -7.132757300319341e-01 1.75593e-12 2.29158e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 6.557207109453735e-01 6.557207109386670e-01 6.70652e-12 1.43352e-09 2 -1.111741358575468e+00 -1.111741358555172e+00 2.02958e-11 1.04373e-10 3 -7.039130243084499e-01 -7.039130243000871e-01 8.36287e-12 1.25924e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -1.969161636097124e+00 -1.969161636073903e+00 2.32214e-11 9.98441e-11 2 5.830034488071967e-01 5.830034488209906e-01 1.37940e-11 4.26690e-11 3 2.879595298769797e-01 2.879595299164338e-01 3.94541e-11 2.47404e-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 = 13, direction = 2: |F_model - F_numer| error = ----------------------- = 2.95484e-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 = Mn | a0 = 3.685784339904785 | (Configuration in file "config-Mn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 -8.155576469906121e-02 -8.155576471941987e-02 2.03587e-11 4.62001e-11 2 -3.500522833260391e-01 -3.500522833401949e-01 1.41558e-11 3.03570e-11 3 2.439326165538171e-02 2.439326164361828e-02 1.17634e-11 2.23801e-11 ----------------------------------------------------------------------------------------------------- 2 Mn 1 1.010776270396343e+00 1.010776270381273e+00 1.50697e-11 9.83142e-11 2 9.027949661135856e-01 9.027949661168572e-01 3.27161e-12 4.31700e-10 3 -6.839254368296789e-01 -6.839254368220113e-01 7.66753e-12 2.55976e-11 ----------------------------------------------------------------------------------------------------- 3 Mn 1 8.439161809079328e-02 8.439161809155979e-02 7.66512e-13 5.26309e-11 2 1.554583384260348e-01 1.554583384251741e-01 8.60700e-13 5.76944e-10 3 3.392710470828459e-02 3.392710466908033e-02 3.92043e-11 1.58416e-10 ----------------------------------------------------------------------------------------------------- 4 Mn 1 -7.202924045576456e-01 -7.202924045506420e-01 7.00362e-12 1.13513e-10 2 -1.555513193725263e-01 -1.555513193872649e-01 1.47387e-11 1.35926e-10 3 6.368505720363381e-01 6.368505720040220e-01 3.23161e-11 2.65164e-10 ----------------------------------------------------------------------------------------------------- 5 Mn 1 3.487168013805506e-01 3.487168013877887e-01 7.23810e-12 1.05291e-10 2 1.813351589364378e-01 1.813351589333679e-01 3.06991e-12 1.06834e-09 3 3.162737387746733e-01 3.162737387721201e-01 2.55324e-12 2.03211e-11 ----------------------------------------------------------------------------------------------------- 6 Mn 1 -2.280761257252578e-01 -2.280761257423377e-01 1.70799e-11 6.16758e-11 2 3.467352279879826e-01 3.467352279857325e-01 2.25003e-12 1.17019e-10 3 -1.431098474865340e-01 -1.431098474860483e-01 4.85667e-13 1.11834e-10 ----------------------------------------------------------------------------------------------------- 7 Mn 1 4.735546430799611e-01 4.735546430922895e-01 1.23284e-11 1.33900e-11 2 -4.595814525084432e-01 -4.595814524770842e-01 3.13591e-11 1.53084e-10 3 -3.436662153399304e-02 -3.436662152473544e-02 9.25760e-12 1.39279e-10 ----------------------------------------------------------------------------------------------------- 8 Mn 1 -4.231248860059856e-01 -4.231248859840142e-01 2.19714e-11 9.80330e-11 2 1.070321798682763e+00 1.070321798673118e+00 9.64451e-12 2.57437e-10 3 -8.709069834075249e-01 -8.709069834128808e-01 5.35583e-12 2.60348e-10 ----------------------------------------------------------------------------------------------------- 9 Mn 1 2.730808936506645e-01 2.730808936280024e-01 2.26621e-11 5.09982e-11 2 -3.134952425565245e-01 -3.134952425697707e-01 1.32462e-11 7.49227e-11 3 -9.682943536368314e-02 -9.682943536985893e-02 6.17578e-12 1.39272e-10 ----------------------------------------------------------------------------------------------------- 10 Mn 1 5.879313279186337e-02 5.879313277323835e-02 1.86250e-11 8.57872e-11 2 -4.639402899515445e-01 -4.639402899529063e-01 1.36180e-12 1.54012e-07 * 3 1.513521450464902e-01 1.513521450779380e-01 3.14477e-11 1.73882e-11 ----------------------------------------------------------------------------------------------------- 11 Mn 1 7.045943662672984e-01 7.045943662264417e-01 4.08568e-11 5.23787e-09 * 2 1.933887460356732e-01 1.933887460305298e-01 5.14344e-12 1.21939e-10 3 -9.783989136522627e-01 -9.783989136662570e-01 1.39943e-11 2.84079e-10 ----------------------------------------------------------------------------------------------------- 12 Mn 1 1.213169204178201e-01 1.213169204249549e-01 7.13481e-12 4.62366e-09 * 2 2.960373361441161e-01 2.960373361497620e-01 5.64582e-12 2.42175e-10 3 4.492750316632402e-01 4.492750316407669e-01 2.24733e-11 1.83386e-10 ----------------------------------------------------------------------------------------------------- 13 Mn 1 1.060735926284589e-01 1.060735926246836e-01 3.77527e-12 2.20317e-11 2 3.720658351902931e-02 3.720658357108182e-02 5.20525e-11 1.76529e-10 3 8.318683469951482e-01 8.318683469944236e-01 7.24643e-13 6.05542e-11 ----------------------------------------------------------------------------------------------------- 14 Mn 1 -3.226609183150057e-01 -3.226609183138773e-01 1.12838e-12 1.71089e-11 2 -2.483165634255514e-01 -2.483165634046681e-01 2.08833e-11 6.00653e-11 3 2.481931204573652e-01 2.481931204637061e-01 6.34090e-12 3.08513e-10 ----------------------------------------------------------------------------------------------------- 15 Mn 1 -5.426055330763374e-01 -5.426055330616636e-01 1.46738e-11 1.84749e-09 * 2 -2.345146044311115e-01 -2.345146044400798e-01 8.96827e-12 5.50053e-09 * 3 -3.998146401674840e-01 -3.998146401621845e-01 5.29943e-12 2.81054e-10 ----------------------------------------------------------------------------------------------------- 16 Mn 1 4.121374310314602e-01 4.121374310344855e-01 3.02525e-12 4.24184e-10 2 -1.460239747697152e-01 -1.460239747159753e-01 5.37399e-11 2.96092e-10 3 -4.808146180223536e-01 -4.808146180817840e-01 5.94303e-11 2.35342e-10 ----------------------------------------------------------------------------------------------------- 17 Mn 1 -5.446600851039451e-01 -5.446600850993434e-01 4.60176e-12 2.25444e-10 2 1.420746045503082e-01 1.420746045527655e-01 2.45728e-12 2.47879e-10 3 -3.363419938358815e-01 -3.363419938571304e-01 2.12488e-11 5.59058e-10 ----------------------------------------------------------------------------------------------------- 18 Mn 1 -5.206319488244612e-01 -5.206319488569373e-01 3.24761e-11 1.06048e-10 2 -1.541619856466084e-01 -1.541619856474692e-01 8.60728e-13 9.72605e-11 3 5.539766647821124e-01 5.539766647981668e-01 1.60544e-11 1.47940e-06 * ----------------------------------------------------------------------------------------------------- 19 Mn 1 5.512792659380775e-01 5.512792659508370e-01 1.27595e-11 1.17201e-10 2 3.236868019735892e-01 3.236868019964967e-01 2.29075e-11 2.25827e-10 3 3.288256750243873e-01 3.288256750617989e-01 3.74116e-11 1.54963e-10 ----------------------------------------------------------------------------------------------------- 20 Mn 1 2.483047609893189e-01 2.483047609775434e-01 1.17754e-11 2.30483e-11 2 -8.213358878581004e-03 -8.213358885257947e-03 6.67694e-12 5.84173e-10 3 -1.489859048651801e-01 -1.489859048777615e-01 1.25814e-11 1.83212e-11 ----------------------------------------------------------------------------------------------------- 21 Mn 1 1.180581529676179e-01 1.180581529658549e-01 1.76303e-12 2.34359e-10 2 -3.176755394602030e-01 -3.176755394632510e-01 3.04801e-12 2.77407e-10 3 1.008194318364387e+00 1.008194318347694e+00 1.66933e-11 4.31026e-10 ----------------------------------------------------------------------------------------------------- 22 Mn 1 -6.120029142990464e-01 -6.120029143193200e-01 2.02736e-11 5.92179e-11 2 5.606949422800461e-01 5.606949422715827e-01 8.46345e-12 5.39763e-11 3 -1.270948423015770e-01 -1.270948423583620e-01 5.67851e-11 1.10679e-10 ----------------------------------------------------------------------------------------------------- 23 Mn 1 -2.586063280969219e-01 -2.586063281944485e-01 9.75267e-11 1.45363e-10 2 -1.068492471903004e-01 -1.068492471889997e-01 1.30072e-12 1.64000e-10 3 1.089889903045612e-01 1.089889902828691e-01 2.16921e-11 6.89066e-11 ----------------------------------------------------------------------------------------------------- 24 Mn 1 4.094513203534785e-01 4.094513203546580e-01 1.17945e-12 1.33290e-10 2 -3.558730778485235e-01 -3.558730778635065e-01 1.49830e-11 1.93335e-09 * 3 -5.507044025507311e-01 -5.507044025490527e-01 1.67832e-12 1.23318e-10 ----------------------------------------------------------------------------------------------------- 25 Mn 1 3.852167582631376e-02 3.852167585402214e-02 2.77084e-11 4.78634e-07 * 2 5.788302160163037e-01 5.788302159904946e-01 2.58091e-11 1.46219e-10 3 7.901503562848919e-01 7.901503563038675e-01 1.89756e-11 2.60795e-11 ----------------------------------------------------------------------------------------------------- 26 Mn 1 -6.641234155653181e-01 -6.641234155674848e-01 2.16671e-12 4.09776e-11 2 -3.080702653664562e-01 -3.080702653605822e-01 5.87397e-12 5.17107e-10 3 3.215179741352477e-01 3.215179741410644e-01 5.81668e-12 1.45930e-09 * ----------------------------------------------------------------------------------------------------- 27 Mn 1 -3.886164364670163e-01 -3.886164364536693e-01 1.33469e-11 1.26876e-09 * 2 3.497356194542875e-01 3.497356194632243e-01 8.93680e-12 1.08018e-10 3 -5.966370637805899e-01 -5.966370637510858e-01 2.95041e-11 1.86351e-10 ----------------------------------------------------------------------------------------------------- 28 Mn 1 5.809216769453840e-01 5.809216769479594e-01 2.57538e-12 4.25027e-10 2 -6.386350645141912e-01 -6.386350644910114e-01 2.31798e-11 5.62613e-11 3 -4.988759513473333e-01 -4.988759513637265e-01 1.63932e-11 1.55417e-09 * ----------------------------------------------------------------------------------------------------- 29 Mn 1 -5.315939590421517e-01 -5.315939590334769e-01 8.67473e-12 3.34922e-10 2 -1.315124168809535e+00 -1.315124168737424e+00 7.21105e-11 2.86642e-10 3 -7.622635584623431e-01 -7.622635585011136e-01 3.87705e-11 3.27533e-10 ----------------------------------------------------------------------------------------------------- 30 Mn 1 1.458238159489374e-01 1.458238159909597e-01 4.20222e-11 3.44607e-10 2 1.689013897240953e-01 1.689013897363283e-01 1.22330e-11 1.87733e-10 3 1.349367059877993e-02 1.349367059169832e-02 7.08161e-12 5.27553e-11 ----------------------------------------------------------------------------------------------------- 31 Mn 1 4.430268580255542e-01 4.430268580122845e-01 1.32697e-11 1.73303e-10 2 -4.435060362484942e-01 -4.435060362653029e-01 1.68088e-11 1.19105e-10 3 2.280888515600235e-01 2.280888515747156e-01 1.46921e-11 8.17902e-06 * ----------------------------------------------------------------------------------------------------- 32 Mn 1 -2.902724769517426e-01 -2.902724769345557e-01 1.71869e-11 7.72599e-11 2 7.123827444600959e-01 7.123827444580403e-01 2.05558e-12 3.12894e-10 3 6.637003912158367e-01 6.637003911462218e-01 6.96149e-11 4.69786e-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 = 13, direction = 2: |F_model - F_numer| error = ----------------------- = 1.39901e-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 = 3.5213918685913086 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -9.709110320397557e-01 -9.709110320235441e-01 1.62116e-11 2.44895e-10 2 1.503456159339818e-01 1.503456159163244e-01 1.76573e-11 9.28347e-11 3 -1.182745415152853e-01 -1.182745415068366e-01 8.44874e-12 7.22839e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 4.366155389863001e-01 4.366155389722191e-01 1.40810e-11 8.87749e-11 2 1.118351375673493e+00 1.118351375666733e+00 6.76037e-12 9.93399e-11 3 1.021169102716420e+00 1.021169102733178e+00 1.67577e-11 9.64979e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.108094081360410e+00 1.108094081339807e+00 2.06026e-11 2.21924e-10 2 1.127517824115367e+00 1.127517824110604e+00 4.76263e-12 1.55811e-10 3 1.177648264598180e+00 1.177648264605343e+00 7.16360e-12 2.03248e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.562734126003287e+00 -1.562734126030335e+00 2.70481e-11 1.16434e-10 2 -1.097205279600774e+00 -1.097205279606878e+00 6.10445e-12 3.68003e-10 3 -2.789341554591574e+00 -2.789341554539075e+00 5.24989e-11 3.77707e-11 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -2.734913137706064e+00 -2.734913137652524e+00 5.35407e-11 2.08129e-10 2 -2.291164867592598e+00 -2.291164867598535e+00 5.93658e-12 1.33744e-10 3 6.528947235563485e-01 6.528947235483016e-01 8.04690e-12 2.46584e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.337306306695601e+00 2.337306306695291e+00 3.09974e-13 5.58111e-10 2 2.620078718024645e+00 2.620078717995072e+00 2.95732e-11 1.43607e-10 3 8.059677445453923e-01 8.059677445342361e-01 1.11562e-11 3.01242e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -4.958062654104536e-01 -4.958062654387880e-01 2.83344e-11 1.11357e-09 2 7.693826059602199e-01 7.693826059956187e-01 3.53988e-11 2.61536e-10 3 -1.705492681055532e-01 -1.705492680582466e-01 4.73067e-11 1.52030e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -1.234661095251229e+00 -1.234661095058782e+00 1.92446e-10 5.64918e-10 2 -1.582642435380413e+00 -1.582642435427111e+00 4.66975e-11 5.21084e-10 3 -4.895228797557098e-01 -4.895228797050479e-01 5.06620e-11 2.60490e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 1.050313033479827e-01 1.050313033495913e-01 1.60862e-12 2.57003e-10 2 -4.163442582037099e+00 -4.163442582060140e+00 2.30411e-11 4.02519e-10 3 -3.031888908015079e+00 -3.031888908016909e+00 1.83054e-12 1.76765e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 1.289954834351643e+00 1.289954834274942e+00 7.67015e-11 1.17478e-10 2 -2.160274197569146e-01 -2.160274197387827e-01 1.81319e-11 9.12809e-10 3 2.256723845325503e-01 2.256723845282976e-01 4.25276e-12 1.46256e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 1.942493947615658e+00 1.942493947551354e+00 6.43043e-11 5.67106e-09 * 2 1.710926796313584e+00 1.710926796361355e+00 4.77713e-11 1.90607e-10 3 -2.997701039530658e+00 -2.997701039472211e+00 5.84470e-11 1.32801e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 3.483587928522978e-02 3.483587921197100e-02 7.32588e-11 5.40041e-09 * 2 3.665477543152574e+00 3.665477543145026e+00 7.54818e-12 1.30320e-10 3 3.494736490463604e+00 3.494736490473608e+00 1.00040e-11 3.43939e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -4.723756189482456e-01 -4.723756189227101e-01 2.55356e-11 2.50062e-10 2 -5.667822939429480e-01 -5.667822939001050e-01 4.28430e-11 1.04712e-11 3 8.348468025918228e-01 8.348468025467065e-01 4.51162e-11 1.48125e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -5.026455193013687e-01 -5.026455192833096e-01 1.80591e-11 6.14291e-10 2 -6.683030905837786e-01 -6.683030905914306e-01 7.65199e-12 1.21125e-09 3 9.525328285783069e-01 9.525328285783211e-01 1.42109e-14 1.32291e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.112371459662047e+00 3.112371459641651e+00 2.03957e-11 3.74096e-11 2 -1.527235422808730e+00 -1.527235422841580e+00 3.28502e-11 1.90824e-10 3 -3.018770956352859e+00 -3.018770956382755e+00 2.98961e-11 2.57367e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -2.209263784900841e+00 -2.209263784913657e+00 1.28160e-11 1.21539e-10 2 3.778294421932916e+00 3.778294421941829e+00 8.91331e-12 1.83404e-10 3 -4.195613802056998e+00 -4.195613801989304e+00 6.76934e-11 5.72768e-11 ----------------------------------------------------------------------------------------------------- 17 Ni 1 3.054868372389140e-01 3.054868372555294e-01 1.66154e-11 1.23421e-10 2 -9.453702041020260e-01 -9.453702040583333e-01 4.36927e-11 1.47171e-10 3 6.331248905591688e-01 6.331248905664456e-01 7.27685e-12 1.05441e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.975549883834761e+00 1.975549883836094e+00 1.33293e-12 8.14557e-10 2 -9.600216120256869e-01 -9.600216121165617e-01 9.08748e-11 2.17642e-10 3 2.637390910759368e+00 2.637390910787014e+00 2.76463e-11 1.78975e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -1.105838452382356e+00 -1.105838452386499e+00 4.14291e-12 1.24235e-10 2 5.870854851480352e-01 5.870854851223229e-01 2.57122e-11 1.44021e-10 3 -2.095200808759272e-01 -2.095200808264222e-01 4.95050e-11 4.83522e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 5.218654515200734e-01 5.218654515112954e-01 8.77798e-12 3.86748e-10 2 -1.212550967323837e+00 -1.212550967302962e+00 2.08753e-11 3.15406e-10 3 1.022360181483004e+00 1.022360181467404e+00 1.56000e-11 2.07022e-09 * ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.615847038048817e+00 1.615847038072203e+00 2.33857e-11 6.76280e-10 2 5.628691327177344e-01 5.628691327995271e-01 8.17927e-11 5.35241e-10 3 -9.061609197071637e-01 -9.061609198853015e-01 1.78138e-10 4.17629e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -1.133581634548490e+00 -1.133581634563504e+00 1.50140e-11 2.61002e-10 2 -1.841064858723886e+00 -1.841064858782180e+00 5.82940e-11 1.48806e-10 3 -1.550438649978708e+00 -1.550438649990557e+00 1.18492e-11 8.10022e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -8.965803587169926e-01 -8.965803587248079e-01 7.81530e-12 8.19218e-11 2 6.583859954401018e-01 6.583859954308312e-01 9.27058e-12 8.50832e-11 3 -5.892086453514650e-01 -5.892086453563893e-01 4.92428e-12 8.40519e-11 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.654160913204753e+00 1.654160913164884e+00 3.98681e-11 3.85039e-10 2 -1.255699725778215e+00 -1.255699725808996e+00 3.07818e-11 1.21956e-09 3 -1.076406297639602e+00 -1.076406297621938e+00 1.76643e-11 4.22800e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -4.581539512586199e-01 -4.581539512656420e-01 7.02216e-12 1.88414e-10 2 1.183856047689450e+00 1.183856047678631e+00 1.08193e-11 1.75933e-10 3 7.541582293959269e-01 7.541582293825521e-01 1.33749e-11 6.17544e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.634547880279376e+00 -1.634547880307242e+00 2.78657e-11 5.10631e-10 2 -5.689273306462214e-01 -5.689273306892286e-01 4.30073e-11 4.84283e-10 3 -1.425832224872799e+00 -1.425832224868834e+00 3.96505e-12 1.84621e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -3.738472314012549e+00 -3.738472314182422e+00 1.69873e-10 7.19222e-10 2 -1.262436429306313e+00 -1.262436429337102e+00 3.07896e-11 1.58641e-10 3 -1.245927351215230e+00 -1.245927351172439e+00 4.27904e-11 5.98961e-09 * ----------------------------------------------------------------------------------------------------- 28 Ni 1 4.639306438776366e-01 4.639306438915087e-01 1.38721e-11 2.24474e-10 2 4.422711160909998e-01 4.422711161024105e-01 1.14108e-11 7.43221e-11 3 6.835229691596773e-01 6.835229691696679e-01 9.99067e-12 8.79845e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.549757355974194e+00 -1.549757355946821e+00 2.73732e-11 1.01168e-09 2 -3.033776050862333e+00 -3.033776050951023e+00 8.86908e-11 1.33843e-09 3 5.049677960925383e+00 5.049677960982393e+00 5.70104e-11 9.54818e-11 ----------------------------------------------------------------------------------------------------- 30 Ni 1 1.274561519690263e+00 1.274561519685018e+00 5.24469e-12 4.34033e-11 2 1.228115295323425e+00 1.228115295478759e+00 1.55333e-10 2.95010e-10 3 2.376330486379223e+00 2.376330486468283e+00 8.90603e-11 6.11329e-11 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -9.319600551488976e-01 -9.319600551121792e-01 3.67184e-11 1.71350e-10 2 1.999976222696647e+00 1.999976222710286e+00 1.36384e-11 3.32984e-10 3 1.167656501797654e+00 1.167656501777100e+00 2.05542e-11 4.62760e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 3.454096943162633e+00 3.454096943109266e+00 5.33666e-11 2.10064e-10 2 1.589716374258596e+00 1.589716374269915e+00 1.13194e-11 5.15675e-10 3 3.254666475225861e-01 3.254666475249425e-01 2.35639e-12 1.42051e-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 = 7, direction = 3: |F_model - F_numer| error = ----------------------- = 2.77378e-10 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 Cr Fe Mn Ni | a0 = 3.593388087412241 | (Configuration in file "config-CoCrFeMnNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 1.061886416539389e+00 1.061886416522962e+00 1.64275e-11 3.68331e-10 2 9.311914408617654e-01 9.311914408689573e-01 7.19191e-12 8.88575e-11 3 9.871526282567621e-01 9.871526282470752e-01 9.68692e-12 1.18422e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -2.321458428376187e-01 -2.321458427868887e-01 5.07301e-11 2.94846e-10 2 -5.403354423828991e-01 -5.403354423624920e-01 2.04071e-11 8.14842e-10 3 4.895902982235574e-01 4.895902982272021e-01 3.64475e-12 5.25383e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -8.666085293354793e-02 -8.666085294440375e-02 1.08558e-11 5.14057e-11 2 8.905258076009802e-01 8.905258075272583e-01 7.37219e-11 7.62067e-11 3 -1.421763924330168e+00 -1.421763924328429e+00 1.73950e-12 1.67857e-10 ----------------------------------------------------------------------------------------------------- 4 Mn 1 5.770275927722447e-01 5.770275928050254e-01 3.27807e-11 9.19027e-11 2 -4.881042414437419e-01 -4.881042414308090e-01 1.29329e-11 3.80836e-11 3 -6.512835841761345e-01 -6.512835841612744e-01 1.48601e-11 3.95423e-10 ----------------------------------------------------------------------------------------------------- 5 Co 1 -6.629184687241952e-01 -6.629184686869278e-01 3.72674e-11 1.18435e-10 2 5.331859779552246e-01 5.331859779733822e-01 1.81576e-11 1.04939e-09 3 8.497631727370525e-01 8.497631726307715e-01 1.06281e-10 1.16342e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -4.200353834211918e-01 -4.200353834223107e-01 1.11888e-12 3.84835e-10 2 3.646122760176767e-01 3.646122759959006e-01 2.17760e-11 2.42524e-10 3 7.970029060591154e-01 7.970029060692155e-01 1.01001e-11 9.82558e-12 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -5.929965699825190e-01 -5.929965699857652e-01 3.24618e-12 2.06287e-10 2 2.600045138023996e-01 2.600045137809687e-01 2.14309e-11 1.84151e-10 3 -4.421606528084648e-01 -4.421606528646335e-01 5.61687e-11 1.32292e-10 ----------------------------------------------------------------------------------------------------- 8 Mn 1 7.666954031074534e-01 7.666954031981532e-01 9.06998e-11 2.45174e-10 2 -1.397692028689915e+00 -1.397692028733448e+00 4.35330e-11 3.38771e-10 3 -3.262660025516599e+00 -3.262660025701436e+00 1.84837e-10 4.89861e-10 ----------------------------------------------------------------------------------------------------- 9 Mn 1 2.536309100462106e-01 2.536309100593467e-01 1.31360e-11 6.55020e-09 * 2 -6.334157033744245e-01 -6.334157033769423e-01 2.51776e-12 8.11763e-10 3 2.286095341806418e-01 2.286095341682453e-01 1.23965e-11 1.03703e-09 ----------------------------------------------------------------------------------------------------- 10 Ni 1 5.671113150575543e-01 5.671113150344920e-01 2.30623e-11 5.86878e-09 * 2 -3.318802672540503e-01 -3.318802672468182e-01 7.23210e-12 2.07720e-10 3 9.705859577056205e-01 9.705859577064242e-01 8.03690e-13 1.22270e-09 ----------------------------------------------------------------------------------------------------- 11 Co 1 -1.323551913472263e+00 -1.323551913466105e+00 6.15841e-12 1.29498e-10 2 -2.100770903683530e+00 -2.100770903688477e+00 4.94671e-12 7.87237e-12 3 -2.953341037906661e+00 -2.953341037913766e+00 7.10454e-12 8.21290e-11 ----------------------------------------------------------------------------------------------------- 12 Ni 1 6.068475725023897e-01 6.068475725107416e-01 8.35187e-12 2.82556e-10 2 8.887705327693501e-01 8.887705327398200e-01 2.95302e-11 1.17678e-09 3 -9.147226292882492e-01 -9.147226292538941e-01 3.43551e-11 2.84087e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.129917364391813e+00 -1.129917364410945e+00 1.91323e-11 1.88592e-10 2 -1.550194579402605e+00 -1.550194579417570e+00 1.49647e-11 9.52760e-11 3 1.597901224349399e-02 1.597901223658393e-02 6.91007e-12 2.96538e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 5.548780152487542e-02 5.548780151947495e-02 5.40047e-12 1.23041e-10 2 4.965273569578971e-02 4.965273569231776e-02 3.47194e-12 5.75899e-10 3 5.430258423729034e-01 5.430258423688658e-01 4.03766e-12 6.47478e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -7.243380180527552e-01 -7.243380180917059e-01 3.89507e-11 1.23116e-10 2 -3.351686039654599e-03 -3.351686030110015e-03 9.54458e-12 3.79286e-09 * 3 -2.833713022572567e-03 -2.833712988868142e-03 3.37044e-11 1.39682e-09 ----------------------------------------------------------------------------------------------------- 16 Co 1 8.196517299296506e-01 8.196517299456196e-01 1.59690e-11 5.60832e-11 2 8.578272566363420e-01 8.578272566189774e-01 1.73646e-11 1.77619e-10 3 -2.132272282008617e-01 -2.132272281567298e-01 4.41319e-11 2.35440e-09 * ----------------------------------------------------------------------------------------------------- 17 Fe 1 -3.149693567193430e-01 -3.149693567356792e-01 1.63362e-11 1.31095e-10 2 1.462633469442551e-01 1.462633469252430e-01 1.90120e-11 2.82186e-10 3 5.587995171535671e-01 5.587995171737529e-01 2.01857e-11 1.66389e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -1.252755807561766e+00 -1.252755807656600e+00 9.48344e-11 2.95590e-10 2 1.389351965159408e+00 1.389351965171225e+00 1.18172e-11 3.37134e-10 3 2.589840569821565e-02 2.589840591043802e-02 2.12222e-10 7.47832e-11 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -1.489009500140548e+00 -1.489009500132545e+00 8.00271e-12 2.95347e-10 2 -1.249202490890157e+00 -1.249202490957583e+00 6.74261e-11 1.75655e-10 3 3.761924514223915e-01 3.761924514480861e-01 2.56946e-11 1.40277e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 1.009243522304025e+00 1.009243522219937e+00 8.40887e-11 2.91753e-10 2 1.974819372609510e-02 1.974819373143124e-02 5.33614e-12 6.06589e-10 3 -1.167677306155830e+00 -1.167677306148342e+00 7.48779e-12 1.64358e-09 * ----------------------------------------------------------------------------------------------------- 21 Mn 1 2.736640599249527e-01 2.736640599754879e-01 5.05351e-11 3.42159e-10 2 -4.272459017521202e-01 -4.272459017558495e-01 3.72935e-12 4.86555e-10 3 2.528699142214575e-01 2.528699142386706e-01 1.72131e-11 5.53647e-10 ----------------------------------------------------------------------------------------------------- 22 Mn 1 9.324305930807562e-01 9.324305930812800e-01 5.23803e-13 6.43867e-10 2 6.485314014246391e-01 6.485314013848446e-01 3.97945e-11 3.67777e-10 3 7.616287939101110e-02 7.616287938145155e-02 9.55955e-12 3.42187e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -1.643313876842870e-01 -1.643313876487544e-01 3.55325e-11 3.88585e-10 2 8.621373496284278e-02 8.621373498066552e-02 1.78227e-11 1.62442e-10 3 7.870279531356188e-02 7.870279536672145e-02 5.31596e-11 3.39574e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 1.345466068949635e+00 1.345466068955711e+00 6.07581e-12 3.96139e-10 2 8.885469238524272e-01 8.885469238168134e-01 3.56137e-11 4.22037e-10 3 9.242297604419379e-01 9.242297605839133e-01 1.41975e-10 1.76115e-10 ----------------------------------------------------------------------------------------------------- 25 Co 1 1.296640961790988e+00 1.296640961794703e+00 3.71525e-12 3.27878e-09 * 2 -8.372087999838803e-01 -8.372087999283703e-01 5.55100e-11 2.37113e-10 3 1.534280257072831e+00 1.534280257065148e+00 7.68297e-12 4.08127e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 -8.608376760933669e-01 -8.608376759759576e-01 1.17409e-10 4.18310e-11 2 9.062682600787063e-01 9.062682600588579e-01 1.98485e-11 1.20674e-09 3 2.628935527233954e+00 2.628935527161952e+00 7.20020e-11 1.75869e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 -9.320993505132993e-01 -9.320993506450530e-01 1.31754e-10 3.09684e-10 2 4.965702632225571e-01 4.965702632415346e-01 1.89775e-11 2.74327e-10 3 -4.500647211103645e-01 -4.500647211267837e-01 1.64192e-11 1.34168e-09 ----------------------------------------------------------------------------------------------------- 28 Cr 1 8.551887856313440e-01 8.551887856304453e-01 8.98726e-13 2.83611e-11 2 -6.027229131401692e-01 -6.027229131774994e-01 3.73301e-11 2.46005e-10 3 -5.184368344672239e-01 -5.184368344133533e-01 5.38706e-11 9.41954e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 7.709819618796989e-01 7.709819618894714e-01 9.77252e-12 4.03842e-10 2 2.212582035288520e+00 2.212582035278549e+00 9.97114e-12 3.90913e-09 * 3 2.035958860830919e+00 2.035958860887055e+00 5.61364e-11 9.25394e-09 * ----------------------------------------------------------------------------------------------------- 30 Cr 1 -8.659835665488208e-01 -8.659835665628999e-01 1.40791e-11 1.73965e-10 2 -9.888766285953008e-01 -9.888766286081121e-01 1.28113e-11 6.20641e-10 3 -1.134272344708560e-01 -1.134272344632153e-01 7.64068e-12 2.99134e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -2.912455861965694e-01 -2.912455861458340e-01 5.07355e-11 2.07165e-10 2 6.317720527079507e-02 6.317720526540993e-02 5.38514e-12 7.61948e-11 3 -6.227082387256164e-01 -6.227082387468479e-01 2.12315e-11 2.56922e-09 * ----------------------------------------------------------------------------------------------------- 32 Mn 1 1.518419502327361e-01 1.518419502161381e-01 1.65980e-11 3.96157e-10 2 -4.820222846373255e-01 -4.820222845967423e-01 4.05832e-11 3.93567e-10 3 -6.394325903793910e-01 -6.394325903658457e-01 1.35454e-11 2.96525e-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 = 15, direction = 3: |F_model - F_numer| error = ----------------------- = 1.18941e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.18941e-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 1.18941e-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.