!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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 5.493815150138034e-01 1.70008e-12 1.60400e-10 2 -7.803858835990996e-02 -7.803858836412758e-02 4.21763e-12 2.44268e-10 3 -2.875747610374824e-01 -2.875747610366724e-01 8.09963e-13 1.84691e-10 ----------------------------------------------------------------------------------------------------- 2 Co 1 -1.145052457379020e+00 -1.145052457425289e+00 4.62692e-11 1.20605e-10 2 2.179242952720710e-01 2.179242953008565e-01 2.87855e-11 1.23122e-10 3 1.320028043418831e+00 1.320028043419330e+00 4.98490e-13 4.20570e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 8.106518755170371e-01 8.106518755760228e-01 5.89857e-11 1.13059e-10 2 1.107375501261715e+00 1.107375501279052e+00 1.73370e-11 1.70217e-10 3 -1.158536700933331e+00 -1.158536700927405e+00 5.92659e-12 8.14384e-11 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.680510899527742e+00 1.680510899524639e+00 3.10263e-12 6.68194e-11 2 4.170846395164907e-01 4.170846394977744e-01 1.87163e-11 4.06069e-10 3 5.037327012146212e-01 5.037327012196842e-01 5.06295e-12 1.57445e-10 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.391093535478568e-01 -1.391093535566094e-01 8.75255e-12 1.57588e-10 2 4.188953065671597e-01 4.188953065900939e-01 2.29343e-11 2.60766e-10 3 9.217775278111081e-01 9.217775278045405e-01 6.56764e-12 2.13095e-11 ----------------------------------------------------------------------------------------------------- 6 Co 1 -5.903014666742687e-01 -5.903014666845225e-01 1.02538e-11 2.25326e-10 2 3.765029278224203e-01 3.765029278673295e-01 4.49092e-11 1.11726e-10 3 5.202706733175146e-01 5.202706733276807e-01 1.01661e-11 4.17253e-11 ----------------------------------------------------------------------------------------------------- 7 Co 1 1.748556243086587e+00 1.748556243084355e+00 2.23199e-12 7.84508e-09 * 2 -2.165022688201590e+00 -2.165022688217336e+00 1.57465e-11 3.72484e-10 3 -2.594644122577835e+00 -2.594644122624097e+00 4.62617e-11 3.67229e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -2.057797179259330e+00 -2.057797179226648e+00 3.26823e-11 2.65941e-10 2 -1.256833704010338e+00 -1.256833703965405e+00 4.49332e-11 7.15425e-11 3 -1.004465575854365e+00 -1.004465575901909e+00 4.75437e-11 6.13746e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 1.329390983528545e-01 1.329390983674328e-01 1.45783e-11 1.47073e-10 2 -6.696898951175420e-01 -6.696898951196797e-01 2.13773e-12 1.50428e-10 3 3.388779632456600e-01 3.388779632572221e-01 1.15621e-11 1.87635e-10 ----------------------------------------------------------------------------------------------------- 10 Co 1 -1.678475537869475e+00 -1.678475537975040e+00 1.05565e-10 3.59491e-10 2 1.042564649890142e+00 1.042564649930437e+00 4.02944e-11 4.86404e-10 3 -2.759809634049963e+00 -2.759809633882329e+00 1.67634e-10 5.35655e-10 ----------------------------------------------------------------------------------------------------- 11 Co 1 -1.393395313040100e+00 -1.393395313115550e+00 7.54505e-11 3.20859e-10 2 -1.639271211185854e+00 -1.639271211122443e+00 6.34104e-11 1.89302e-10 3 1.875569567825139e+00 1.875569567802535e+00 2.26039e-11 6.45512e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 4.563716124807096e-01 4.563716124511843e-01 2.95253e-11 2.99419e-10 2 1.448334945479839e-02 1.448334948916361e-02 3.43652e-11 1.34952e-10 3 4.646451142739630e-01 4.646451143537076e-01 7.97445e-11 2.67459e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 -1.469133225727285e+00 -1.469133225732407e+00 5.12212e-12 3.27219e-10 2 -1.808825555213503e+00 -1.808825555200674e+00 1.28286e-11 5.03681e-10 3 -2.736187960488991e+00 -2.736187960455443e+00 3.35478e-11 3.87804e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 5.997263606284429e-01 5.997263606430714e-01 1.46285e-11 2.53898e-10 2 1.076225817353616e+00 1.076225817351911e+00 1.70464e-12 2.25296e-10 3 -8.976085518037184e-02 -8.976085519964522e-02 1.92734e-11 1.69925e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 2.450676549067278e+00 2.450676549034720e+00 3.25584e-11 7.02856e-11 2 -4.113160272343181e-01 -4.113160272989862e-01 6.46681e-11 4.10937e-10 3 1.389134110353503e+00 1.389134110307874e+00 4.56286e-11 1.67395e-10 ----------------------------------------------------------------------------------------------------- 16 Co 1 2.193949878190729e+00 2.193949878142132e+00 4.85967e-11 5.20580e-10 2 1.948745069397495e+00 1.948745069392791e+00 4.70401e-12 1.10620e-10 3 1.948299794440788e+00 1.948299794411218e+00 2.95701e-11 6.53661e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 6.914525913779217e-01 6.914525913455343e-01 3.23874e-11 8.42604e-10 2 5.037245301572250e-01 5.037245301079872e-01 4.92377e-11 5.81657e-10 3 2.869667604658676e-01 2.869667604353294e-01 3.05382e-11 2.82060e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 -3.548828825026180e-01 -3.548828822190974e-01 2.83521e-10 7.06629e-10 2 4.552820934232572e-01 4.552820934117099e-01 1.15473e-11 5.70184e-10 3 3.047567999206654e-01 3.047567999288527e-01 8.18728e-12 8.55605e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 -3.426745435711093e-01 -3.426745436763600e-01 1.05251e-10 4.44196e-10 2 7.045868536677367e-01 7.045868537162039e-01 4.84672e-11 1.73947e-09 * 3 -5.672312624595925e-01 -5.672312624812681e-01 2.16756e-11 4.46789e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 7.741444233893376e-01 7.741444233673920e-01 2.19457e-11 3.19483e-10 2 3.376998381976563e-01 3.376998381959156e-01 1.74061e-12 2.43656e-10 3 -4.498322533009018e-01 -4.498322533041395e-01 3.23763e-12 2.72523e-09 * ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.640165173263163e+00 -1.640165173247589e+00 1.55738e-11 1.18306e-10 2 7.768123725892701e-01 7.768123725648519e-01 2.44181e-11 5.46771e-10 3 1.564375929571245e+00 1.564375929648749e+00 7.75036e-11 1.98138e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -6.526943857851896e-01 -6.526943857858938e-01 7.04214e-13 7.24872e-11 2 1.715562821632754e+00 1.715562821626072e+00 6.68199e-12 2.64050e-10 3 2.019833331008687e+00 2.019833331102453e+00 9.37659e-11 4.52897e-10 ----------------------------------------------------------------------------------------------------- 23 Co 1 -6.183481462693087e-01 -6.183481462261309e-01 4.31778e-11 2.18493e-11 2 4.288331783990553e-01 4.288331784095512e-01 1.04959e-11 1.53035e-10 3 -4.123479106276136e-01 -4.123479106226837e-01 4.92983e-12 3.93846e-10 ----------------------------------------------------------------------------------------------------- 24 Co 1 6.940948952318391e-01 6.940948950951109e-01 1.36728e-10 1.42801e-10 2 -1.064614923853187e-01 -1.064614924510957e-01 6.57770e-11 2.72368e-10 3 -1.451182156268072e+00 -1.451182156276525e+00 8.45324e-12 7.72362e-11 ----------------------------------------------------------------------------------------------------- 25 Co 1 -6.871034442889562e-02 -6.871034440604973e-02 2.28459e-11 5.22741e-11 2 -1.139319019645480e+00 -1.139319019603639e+00 4.18408e-11 8.03355e-10 3 6.153866401870665e-02 6.153866400174850e-02 1.69581e-11 3.35826e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 -8.445003646550788e-01 -8.445003646222964e-01 3.27824e-11 7.81361e-10 2 6.008530774391113e-01 6.008530774477966e-01 8.68527e-12 1.18192e-09 3 -4.126546378875998e-01 -4.126546377937259e-01 9.38739e-11 6.12613e-10 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.636882537420622e+00 1.636882537441796e+00 2.11746e-11 6.09126e-09 * 2 -2.159886517284501e+00 -2.159886517263702e+00 2.07989e-11 1.88036e-09 * 3 -6.166410655203346e-01 -6.166410655450256e-01 2.46910e-11 3.00515e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 -1.043422970725287e+00 -1.043422970698115e+00 2.71727e-11 3.46434e-10 2 1.324379356802082e+00 1.324379356801411e+00 6.70797e-13 1.31123e-10 3 -4.625642903676216e-01 -4.625642904140242e-01 4.64026e-11 1.99673e-10 ----------------------------------------------------------------------------------------------------- 29 Co 1 -8.318448029115673e-01 -8.318448029797717e-01 6.82044e-11 2.71220e-10 2 -7.822480803362313e-01 -7.822480804187479e-01 8.25167e-11 4.97370e-10 3 9.244737223099847e-01 9.244737223232394e-01 1.32547e-11 2.07277e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 -7.656556647931729e-01 -7.656556647848674e-01 8.30558e-12 1.80243e-10 2 -2.111713015749349e-01 -2.111713015770491e-01 2.11420e-12 2.69441e-10 3 5.051288329416176e-01 5.051288329307960e-01 1.08216e-11 4.55550e-11 ----------------------------------------------------------------------------------------------------- 31 Co 1 7.434768690614491e-01 7.434768689996838e-01 6.17653e-11 3.12724e-10 2 -4.507756268028527e-01 -4.507756268527199e-01 4.98673e-11 5.04422e-09 * 3 5.654043610336899e-01 5.654043610514038e-01 1.77139e-11 1.44773e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 4.733484640546724e-01 4.733484639023822e-01 1.52290e-10 4.97940e-10 2 -5.886759714916827e-01 -5.886759714546255e-01 3.70572e-11 8.28625e-11 3 -5.113807106175176e-01 -5.113807106868490e-01 6.93314e-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 2.253139224801927e-01 1.35457e-11 5.56124e-11 2 3.426577826776374e-01 3.426577826713404e-01 6.29696e-12 5.41823e-11 3 6.069004705450367e-01 6.069004705519311e-01 6.89437e-12 1.69548e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -6.258110678858988e-01 -6.258110679027866e-01 1.68878e-11 1.18721e-09 * 2 -5.207641939983407e-01 -5.207641939971690e-01 1.17173e-12 5.54312e-11 3 3.844372262703423e-01 3.844372262848052e-01 1.44629e-11 5.16711e-11 ----------------------------------------------------------------------------------------------------- 3 Cr 1 2.549847860497352e-01 2.549847860455637e-01 4.17150e-12 5.43314e-11 2 1.052076773032372e+00 1.052076773038279e+00 5.90639e-12 1.42090e-10 3 -9.675203219516641e-02 -9.675203222176848e-02 2.66021e-11 2.71600e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 6.799664854532462e-01 6.799664854714399e-01 1.81937e-11 7.17533e-11 2 -1.207397692998355e-01 -1.207397694258148e-01 1.25979e-10 2.15132e-09 * 3 -6.762301183658506e-02 -6.762301186773849e-02 3.11534e-11 2.84693e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 -8.095197294832933e-01 -8.095197294755404e-01 7.75291e-12 5.34935e-11 2 8.310722802657849e-01 8.310722802662696e-01 4.84612e-13 3.41558e-10 3 7.009830200794014e-02 7.009830200550574e-02 2.43440e-12 3.02258e-11 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -1.507466920944046e-01 -1.507466920642305e-01 3.01741e-11 2.69538e-09 * 2 -5.704214907253042e-01 -5.704214907289448e-01 3.64053e-12 1.53977e-10 3 5.082510671790217e-01 5.082510671504147e-01 2.86070e-11 7.50126e-11 ----------------------------------------------------------------------------------------------------- 7 Cr 1 1.857529420083186e-01 1.857529420149199e-01 6.60130e-12 5.11729e-11 2 4.332532735944980e-01 4.332532736046202e-01 1.01222e-11 9.03398e-11 3 4.813425347091919e-01 4.813425347159820e-01 6.79018e-12 7.05423e-11 ----------------------------------------------------------------------------------------------------- 8 Cr 1 9.062161322978470e-01 9.062161322899317e-01 7.91534e-12 9.12833e-11 2 -1.331246712512654e+00 -1.331246712568761e+00 5.61065e-11 1.37715e-10 3 -1.408187942059745e-01 -1.408187942059481e-01 2.64233e-14 3.23889e-11 ----------------------------------------------------------------------------------------------------- 9 Cr 1 8.574704709378884e-01 8.574704709319110e-01 5.97744e-12 3.35236e-11 2 -8.664876246031340e-02 -8.664876247385198e-02 1.35386e-11 5.05093e-12 3 6.486470338498684e-01 6.486470338463286e-01 3.53984e-12 2.22249e-11 ----------------------------------------------------------------------------------------------------- 10 Cr 1 3.834425447516622e-02 3.834425447676729e-02 1.60107e-12 1.97999e-10 2 -4.556031032548229e-01 -4.556031032458640e-01 8.95889e-12 5.37960e-11 3 6.142398431198147e-01 6.142398430921560e-01 2.76588e-11 8.38466e-11 ----------------------------------------------------------------------------------------------------- 11 Cr 1 -2.485039477607676e-01 -2.485039477709314e-01 1.01638e-11 3.12371e-11 2 1.290960784839352e+00 1.290960784837129e+00 2.22355e-12 3.34651e-10 3 7.690855268292215e-01 7.690855268295392e-01 3.17746e-13 1.68197e-10 ----------------------------------------------------------------------------------------------------- 12 Cr 1 4.930047106638339e-01 4.930047106130111e-01 5.08228e-11 6.08036e-10 2 -3.531327651411461e-01 -3.531327651118072e-01 2.93389e-11 5.29480e-11 3 -5.818963572524852e-01 -5.818963572758521e-01 2.33669e-11 2.06643e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -1.353131357098600e-01 -1.353131356614874e-01 4.83726e-11 7.94199e-10 2 7.952131974373019e-01 7.952131974353828e-01 1.91913e-12 2.94725e-10 3 6.363552272844189e-02 6.363552362353979e-02 8.95098e-10 1.36630e-09 * ----------------------------------------------------------------------------------------------------- 14 Cr 1 -8.572264781790325e-01 -8.572264781802423e-01 1.20981e-12 3.15503e-11 2 -8.259244747466450e-01 -8.259244747538074e-01 7.16238e-12 2.80466e-11 3 6.721919094005001e-01 6.721919094003863e-01 1.13798e-13 6.94975e-11 ----------------------------------------------------------------------------------------------------- 15 Cr 1 -8.799204192997602e-01 -8.799204183476653e-01 9.52095e-10 2.27961e-09 * 2 8.235365158271967e-01 8.235365158092364e-01 1.79603e-11 1.34342e-10 3 -9.009274268325079e-02 -9.009274264292429e-02 4.03265e-11 3.63939e-09 * ----------------------------------------------------------------------------------------------------- 16 Cr 1 1.284194976475364e+00 1.284194976510515e+00 3.51508e-11 1.00076e-10 2 -3.735398534596580e-01 -3.735398534562153e-01 3.44275e-12 2.99555e-11 3 -1.031120668884918e+00 -1.031120668867183e+00 1.77345e-11 2.40684e-10 ----------------------------------------------------------------------------------------------------- 17 Cr 1 8.326256369818124e-01 8.326256369637890e-01 1.80234e-11 4.87739e-11 2 7.569753294993249e-01 7.569753295064365e-01 7.11164e-12 1.64458e-10 3 -2.025417048751016e-01 -2.025417048618755e-01 1.32261e-11 1.44567e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 -4.632943545813710e-01 -4.632943545365913e-01 4.47797e-11 9.02515e-11 2 -1.217132562664769e-01 -1.217132562467462e-01 1.97307e-11 2.68135e-10 3 7.523992467293472e-01 7.523992467350823e-01 5.73508e-12 1.17173e-10 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -3.431313316074834e-01 -3.431313316197090e-01 1.22256e-11 2.93370e-10 2 6.888104422291703e-01 6.888104422371801e-01 8.00982e-12 9.77185e-11 3 -9.408735201142513e-01 -9.408735201126532e-01 1.59806e-12 8.78388e-11 ----------------------------------------------------------------------------------------------------- 20 Cr 1 6.711912779350444e-01 6.711912779329698e-01 2.07456e-12 3.55347e-11 2 -1.019573497484011e-01 -1.019573497442045e-01 4.19655e-12 1.42335e-10 3 -6.623859944759568e-01 -6.623859944697552e-01 6.20159e-12 5.34991e-11 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -7.093561236781432e-02 -7.093561236882800e-02 1.01369e-12 1.81294e-10 2 6.943194393566845e-01 6.943194393791208e-01 2.24363e-11 2.21238e-10 3 3.486021363569899e-02 3.486021360847385e-02 2.72251e-11 2.49656e-10 ----------------------------------------------------------------------------------------------------- 22 Cr 1 -7.288195798983470e-01 -7.288195799096097e-01 1.12627e-11 2.98904e-11 2 7.703075432423813e-02 7.703075435859563e-02 3.43575e-11 2.57957e-10 3 4.697426070159368e-01 4.697426069280763e-01 8.78605e-11 1.80609e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -4.141416460720124e-01 -4.141416460506232e-01 2.13892e-11 2.14418e-10 2 4.921997164192541e-01 4.921997164225779e-01 3.32384e-12 1.28193e-10 3 -3.271006944245970e-01 -3.271006944041577e-01 2.04393e-11 1.39763e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 1.674192169309549e-01 1.674192168671877e-01 6.37672e-11 2.05745e-10 2 -1.387032360218777e+00 -1.387032360211877e+00 6.89981e-12 7.94192e-10 3 7.540078215581200e-01 7.540078215362128e-01 2.19071e-11 3.15425e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 8.820832745623107e-01 8.820832745543271e-01 7.98361e-12 1.32613e-09 * 2 -3.655911091961783e-01 -3.655911090690570e-01 1.27121e-10 2.99390e-09 * 3 5.998486608273506e-01 5.998486608625458e-01 3.51953e-11 4.05801e-09 * ----------------------------------------------------------------------------------------------------- 26 Cr 1 -2.296228651221897e+00 -2.296228651301486e+00 7.95892e-11 2.31206e-10 2 3.619023893840745e-02 3.619023894099276e-02 2.58531e-12 1.07890e-10 3 -1.590567829855350e+00 -1.590567829823898e+00 3.14524e-11 9.80815e-10 * ----------------------------------------------------------------------------------------------------- 27 Cr 1 -3.159099771454314e+00 -3.159099771443671e+00 1.06426e-11 1.87851e-10 2 -3.378757885683529e+00 -3.378757885663997e+00 1.95319e-11 1.38125e-10 3 9.327456448180540e-01 9.327456448073722e-01 1.06818e-11 1.31164e-10 ----------------------------------------------------------------------------------------------------- 28 Cr 1 6.912487699057411e-01 6.912487698993823e-01 6.35880e-12 1.55703e-09 * 2 -8.017223859429750e-01 -8.017223859417527e-01 1.22224e-12 1.74366e-10 3 -8.114743885014063e-01 -8.114743885107709e-01 9.36462e-12 6.64101e-10 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -6.578999945205607e-01 -6.578999945160041e-01 4.55658e-12 1.68844e-09 * 2 -6.566586289030294e-01 -6.566586288758749e-01 2.71545e-11 2.46819e-10 3 -2.823298866205866e+00 -2.823298866191052e+00 1.48139e-11 4.86069e-11 ----------------------------------------------------------------------------------------------------- 30 Cr 1 2.361856035403082e+00 2.361856035417633e+00 1.45510e-11 9.67209e-11 2 2.054287848335617e-01 2.054287848299167e-01 3.64506e-12 1.86111e-10 3 -2.709053016722621e+00 -2.709053016734254e+00 1.16325e-11 6.64129e-10 ----------------------------------------------------------------------------------------------------- 31 Cr 1 2.998931633447198e-01 2.998931633298098e-01 1.49101e-11 4.56094e-09 * 2 -9.898466190183184e-01 -9.898466190070058e-01 1.13126e-11 8.93123e-10 3 -6.950081674272295e-02 -6.950081677837401e-02 3.56511e-11 1.31371e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 1.009026356218012e+00 1.009026356246727e+00 2.87155e-11 1.61736e-10 2 3.921575407301620e+00 3.921575407328829e+00 2.72085e-11 1.48930e-10 3 3.782666807752367e+00 3.782666807776149e+00 2.37823e-11 2.65112e-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 = ----------------------- = 7.80980e-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 8.146679927121364e-01 2.85993e-13 3.71220e-11 2 3.897074219549544e-01 3.897074219743650e-01 1.94106e-11 6.26204e-11 3 3.960754849376437e-01 3.960754849567671e-01 1.91235e-11 3.56069e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -4.567410923512596e-01 -4.567410923295088e-01 2.17508e-11 1.47068e-10 2 -1.731768346925761e-01 -1.731768347034781e-01 1.09021e-11 5.52826e-11 3 8.941204886516078e-01 8.941204886276135e-01 2.39943e-11 8.52591e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 4.389694739258259e-01 4.389694739206133e-01 5.21255e-12 7.08695e-10 2 -9.093595884412674e-02 -9.093595884391355e-02 2.13191e-13 2.13710e-10 3 -2.921454353624841e-01 -2.921454353404973e-01 2.19869e-11 6.49533e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 3.666499321822512e-01 3.666499321794961e-01 2.75507e-12 6.79343e-11 2 7.523488442107478e-01 7.523488442129838e-01 2.23599e-12 1.78103e-10 3 -5.782053061540688e-02 -5.782053061530965e-02 9.72278e-14 1.01729e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -3.993983809824247e-01 -3.993983809897990e-01 7.37432e-12 7.09816e-12 2 9.224751428272978e-01 9.224751428279425e-01 6.44707e-13 4.49281e-09 * 3 2.798287626167459e-01 2.798287625903668e-01 2.63791e-11 1.05171e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -5.798721017573291e-01 -5.798721017949104e-01 3.75814e-11 2.73606e-10 2 1.944582362302728e-01 1.944582362178857e-01 1.23871e-11 1.73062e-11 3 3.863196254338504e-01 3.863196253515951e-01 8.22553e-11 1.65567e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 6.964336187825851e-01 6.964336187908357e-01 8.25051e-12 1.86881e-10 2 -5.511517435564656e-01 -5.511517435166586e-01 3.98069e-11 1.13931e-10 3 2.610666814652509e-02 2.610666810629768e-02 4.02274e-11 1.96295e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -1.752958746316195e+00 -1.752958746290084e+00 2.61102e-11 2.99647e-10 2 -1.435135039963157e+00 -1.435135039974551e+00 1.13940e-11 5.78686e-10 3 -7.626517228056140e-02 -7.626517225405195e-02 2.65094e-11 1.17029e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 2.576823220911870e-01 2.576823220845625e-01 6.62448e-12 7.72637e-11 2 -7.761614239048591e-02 -7.761614238948045e-02 1.00546e-12 2.15971e-10 3 7.155275279253712e-02 7.155275277556564e-02 1.69715e-11 4.12640e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -7.284280696836963e-01 -7.284280695542568e-01 1.29440e-10 1.30479e-10 2 3.579284729680364e-01 3.579284729962696e-01 2.82332e-11 5.37175e-11 3 4.739703274227660e-01 4.739703274865488e-01 6.37828e-11 2.09543e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.587548048084292e+00 -1.587548048115866e+00 3.15741e-11 1.64214e-10 2 -1.274928996799620e+00 -1.274928996758146e+00 4.14733e-11 9.87001e-10 3 -1.572830595790104e-01 -1.572830596121407e-01 3.31303e-11 1.39836e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 8.813336488616098e-01 8.813336488494249e-01 1.21849e-11 1.33490e-10 2 -6.590602300426810e-01 -6.590602300519309e-01 9.24993e-12 2.59213e-10 3 1.460418808738774e-01 1.460418809491482e-01 7.52708e-11 1.44581e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.958735672933119e+00 1.958735672928007e+00 5.11235e-12 3.06159e-09 * 2 -2.288472372193052e-02 -2.288472365430979e-02 6.76207e-11 1.46969e-10 3 -1.196562194656980e+00 -1.196562194637260e+00 1.97204e-11 1.07546e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -3.745679444717328e-01 -3.745679444765111e-01 4.77834e-12 2.66465e-11 2 -2.033385185771119e-01 -2.033385185763237e-01 7.88147e-13 2.49173e-11 3 1.607985778573473e-01 1.607985778643595e-01 7.01222e-12 8.36097e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 6.426075402312414e-01 6.426075402391459e-01 7.90445e-12 1.34127e-09 2 1.148958457940560e+00 1.148958458002774e+00 6.22142e-11 3.49901e-10 3 -7.236307116609724e-01 -7.236307116267405e-01 3.42318e-11 5.12345e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.424713100492865e+00 1.424713100421352e+00 7.15132e-11 8.40168e-11 2 5.022739814001907e-01 5.022739813715121e-01 2.86786e-11 1.03000e-09 3 -1.575667293950297e+00 -1.575667293934494e+00 1.58036e-11 2.70080e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 4.319392603992686e-01 4.319392603700637e-01 2.92049e-11 1.87584e-10 2 5.653121451105415e-01 5.653121451589567e-01 4.84152e-11 4.21568e-10 3 2.403620471660111e-01 2.403620471571989e-01 8.81212e-12 3.40098e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -1.804621840230734e+00 -1.804621840230837e+00 1.03251e-13 3.94861e-10 2 -4.366750446737458e+00 -4.366750446612435e+00 1.25024e-10 4.85273e-10 3 -2.010642050614474e+00 -2.010642050646956e+00 3.24820e-11 1.07764e-08 * ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.649350484430266e-01 2.649350484400323e-01 2.99427e-12 1.29699e-10 2 9.644542081797072e-01 9.644542081583640e-01 2.13431e-11 8.12803e-11 3 -6.402998756512692e-01 -6.402998756316900e-01 1.95792e-11 1.45846e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -4.734718505141660e-01 -4.734718505523931e-01 3.82271e-11 2.23151e-10 2 -1.164275057471795e+00 -1.164275057501079e+00 2.92844e-11 9.20586e-11 3 -5.007334696487650e-01 -5.007334696935672e-01 4.48023e-11 3.88174e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.576419957458593e+00 -1.576419957539581e+00 8.09881e-11 1.87101e-09 * 2 7.753349047048677e-01 7.753349046539586e-01 5.09091e-11 1.18162e-10 3 -6.973559021158254e-01 -6.973559021595247e-01 4.36993e-11 9.99451e-09 * ----------------------------------------------------------------------------------------------------- 22 Fe 1 9.352517338384669e-03 9.352517342814261e-03 4.42959e-12 5.11419e-11 2 -8.596874105395382e-01 -8.596874105279112e-01 1.16270e-11 2.69642e-10 3 1.455130004298697e+00 1.455130004285343e+00 1.33542e-11 8.49265e-11 ----------------------------------------------------------------------------------------------------- 23 Fe 1 3.605577950052863e-01 3.605577950046050e-01 6.81288e-13 1.76123e-10 2 6.937173554656910e-01 6.937173554527082e-01 1.29828e-11 1.62024e-10 3 2.494307729841665e-01 2.494307730284899e-01 4.43234e-11 2.04425e-09 * ----------------------------------------------------------------------------------------------------- 24 Fe 1 1.871671572342479e+00 1.871671572331427e+00 1.10523e-11 1.40546e-10 2 -1.577648257653477e+00 -1.577648257778343e+00 1.24866e-10 3.71167e-10 3 1.536961250520564e+00 1.536961250445762e+00 7.48024e-11 9.38689e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.944869581127362e+00 -1.944869581069185e+00 5.81779e-11 4.24391e-10 2 -1.118385184444313e-01 -1.118385184353971e-01 9.03418e-12 4.45692e-10 3 -1.819038599508105e+00 -1.819038599551583e+00 4.34788e-11 2.16893e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -2.752883039158314e+00 -2.752883039073335e+00 8.49791e-11 2.42652e-08 * 2 1.714558368953308e+00 1.714558368961236e+00 7.92766e-12 5.69744e-10 3 2.379739962550823e+00 2.379739962535246e+00 1.55769e-11 6.20474e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.385863050961018e+00 1.385863050913385e+00 4.76332e-11 3.08337e-10 2 2.643720002000841e+00 2.643720002122874e+00 1.22032e-10 1.93969e-11 3 2.046558167884077e+00 2.046558167875804e+00 8.27383e-12 8.85914e-11 ----------------------------------------------------------------------------------------------------- 28 Fe 1 2.135295366972952e-01 2.135295366808130e-01 1.64822e-11 7.07215e-11 2 2.948131326115097e-01 2.948131325982555e-01 1.32541e-11 6.04281e-11 3 -6.431580768629348e-02 -6.431580767929065e-02 7.00283e-12 1.07967e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 3.128429236643806e+00 3.128429236622724e+00 2.10818e-11 1.79978e-10 2 1.888295414627523e+00 1.888295414571172e+00 5.63505e-11 2.43717e-08 * 3 1.979925536583652e-01 1.979925536514244e-01 6.94084e-12 2.29016e-09 * ----------------------------------------------------------------------------------------------------- 30 Fe 1 5.971502572447493e-01 5.971502572234875e-01 2.12619e-11 1.37124e-10 2 -7.111902999829247e-01 -7.111902999609463e-01 2.19784e-11 2.83900e-11 3 -7.132757300336900e-01 -7.132757300319347e-01 1.75537e-12 2.29158e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 6.557207109453735e-01 6.557207109386675e-01 6.70608e-12 1.43352e-09 2 -1.111741358575468e+00 -1.111741358555173e+00 2.02951e-11 1.04374e-10 3 -7.039130243084499e-01 -7.039130243000880e-01 8.36198e-12 1.25924e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -1.969161636097124e+00 -1.969161636073904e+00 2.32199e-11 9.98430e-11 2 5.830034488071967e-01 5.830034488209912e-01 1.37945e-11 4.26691e-11 3 2.879595298769797e-01 2.879595299164341e-01 3.94544e-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 -8.155576471941992e-02 2.03587e-11 4.62001e-11 2 -3.500522833260391e-01 -3.500522833401953e-01 1.41562e-11 3.03571e-11 3 2.439326165538171e-02 2.439326164361829e-02 1.17634e-11 2.23801e-11 ----------------------------------------------------------------------------------------------------- 2 Mn 1 1.010776270396343e+00 1.010776270381274e+00 1.50688e-11 9.83136e-11 2 9.027949661135856e-01 9.027949661168577e-01 3.27216e-12 4.31700e-10 3 -6.839254368296789e-01 -6.839254368220118e-01 7.66709e-12 2.55976e-11 ----------------------------------------------------------------------------------------------------- 3 Mn 1 8.439161809079328e-02 8.439161809155987e-02 7.66595e-13 5.26309e-11 2 1.554583384260348e-01 1.554583384251743e-01 8.60562e-13 5.76944e-10 3 3.392710470828459e-02 3.392710466908037e-02 3.92042e-11 1.58416e-10 ----------------------------------------------------------------------------------------------------- 4 Mn 1 -7.202924045576456e-01 -7.202924045506426e-01 7.00306e-12 1.13513e-10 2 -1.555513193725263e-01 -1.555513193872650e-01 1.47388e-11 1.35926e-10 3 6.368505720363381e-01 6.368505720040223e-01 3.23158e-11 2.65164e-10 ----------------------------------------------------------------------------------------------------- 5 Mn 1 3.487168013805506e-01 3.487168013877890e-01 7.23843e-12 1.05290e-10 2 1.813351589364378e-01 1.813351589333678e-01 3.06996e-12 1.06834e-09 * 3 3.162737387746733e-01 3.162737387721203e-01 2.55301e-12 2.03211e-11 ----------------------------------------------------------------------------------------------------- 6 Mn 1 -2.280761257252578e-01 -2.280761257423379e-01 1.70801e-11 6.16757e-11 2 3.467352279879826e-01 3.467352279857328e-01 2.24981e-12 1.17019e-10 3 -1.431098474865340e-01 -1.431098474860484e-01 4.85528e-13 1.11834e-10 ----------------------------------------------------------------------------------------------------- 7 Mn 1 4.735546430799611e-01 4.735546430922900e-01 1.23288e-11 1.33900e-11 2 -4.595814525084432e-01 -4.595814524770846e-01 3.13586e-11 1.53084e-10 3 -3.436662153399304e-02 -3.436662152473546e-02 9.25757e-12 1.39279e-10 ----------------------------------------------------------------------------------------------------- 8 Mn 1 -4.231248860059856e-01 -4.231248859840144e-01 2.19711e-11 9.80330e-11 2 1.070321798682763e+00 1.070321798673119e+00 9.64362e-12 2.57436e-10 3 -8.709069834075249e-01 -8.709069834128815e-01 5.35660e-12 2.60348e-10 ----------------------------------------------------------------------------------------------------- 9 Mn 1 2.730808936506645e-01 2.730808936280028e-01 2.26617e-11 5.09984e-11 2 -3.134952425565245e-01 -3.134952425697710e-01 1.32465e-11 7.49227e-11 3 -9.682943536368314e-02 -9.682943536985901e-02 6.17587e-12 1.39272e-10 ----------------------------------------------------------------------------------------------------- 10 Mn 1 5.879313279186337e-02 5.879313277323837e-02 1.86250e-11 8.57872e-11 2 -4.639402899515445e-01 -4.639402899529060e-01 1.36158e-12 1.54012e-07 * 3 1.513521450464902e-01 1.513521450779381e-01 3.14479e-11 1.73883e-11 ----------------------------------------------------------------------------------------------------- 11 Mn 1 7.045943662672984e-01 7.045943662264412e-01 4.08572e-11 5.23787e-09 * 2 1.933887460356732e-01 1.933887460305297e-01 5.14358e-12 1.21939e-10 3 -9.783989136522627e-01 -9.783989136662579e-01 1.39951e-11 2.84079e-10 ----------------------------------------------------------------------------------------------------- 12 Mn 1 1.213169204178201e-01 1.213169204249549e-01 7.13475e-12 4.62366e-09 * 2 2.960373361441161e-01 2.960373361497622e-01 5.64609e-12 2.42175e-10 3 4.492750316632402e-01 4.492750316407673e-01 2.24729e-11 1.83386e-10 ----------------------------------------------------------------------------------------------------- 13 Mn 1 1.060735926284589e-01 1.060735926246837e-01 3.77520e-12 2.20316e-11 2 3.720658351902931e-02 3.720658357108182e-02 5.20525e-11 1.76529e-10 3 8.318683469951482e-01 8.318683469852414e-01 9.90685e-12 2.37116e-11 ----------------------------------------------------------------------------------------------------- 14 Mn 1 -3.226609183150057e-01 -3.226609183138778e-01 1.12793e-12 1.71086e-11 2 -2.483165634255514e-01 -2.483165634046683e-01 2.08831e-11 6.00651e-11 3 2.481931204573652e-01 2.481931204637062e-01 6.34107e-12 3.08513e-10 ----------------------------------------------------------------------------------------------------- 15 Mn 1 -5.426055330763374e-01 -5.426055330616634e-01 1.46740e-11 1.84749e-09 * 2 -2.345146044311115e-01 -2.345146044400797e-01 8.96816e-12 5.50053e-09 * 3 -3.998146401674840e-01 -3.998146401621849e-01 5.29904e-12 2.81054e-10 ----------------------------------------------------------------------------------------------------- 16 Mn 1 4.121374310314602e-01 4.121374310344859e-01 3.02564e-12 4.24184e-10 2 -1.460239747697152e-01 -1.460239747159754e-01 5.37398e-11 2.96092e-10 3 -4.808146180223536e-01 -4.808146180817844e-01 5.94307e-11 2.35342e-10 ----------------------------------------------------------------------------------------------------- 17 Mn 1 -5.446600851039451e-01 -5.446600850993439e-01 4.60121e-12 2.25444e-10 2 1.420746045503082e-01 1.420746045527656e-01 2.45740e-12 2.47879e-10 3 -3.363419938358815e-01 -3.363419938571307e-01 2.12491e-11 5.59058e-10 ----------------------------------------------------------------------------------------------------- 18 Mn 1 -5.206319488244612e-01 -5.206319488569376e-01 3.24765e-11 1.06048e-10 2 -1.541619856466084e-01 -1.541619856474693e-01 8.60839e-13 9.72604e-11 3 5.539766647821124e-01 5.539766647981665e-01 1.60542e-11 1.47940e-06 * ----------------------------------------------------------------------------------------------------- 19 Mn 1 5.512792659380775e-01 5.512792659508374e-01 1.27599e-11 1.17201e-10 2 3.236868019735892e-01 3.236868019964971e-01 2.29079e-11 2.25827e-10 3 3.288256750243873e-01 3.288256750617992e-01 3.74120e-11 1.54962e-10 ----------------------------------------------------------------------------------------------------- 20 Mn 1 2.483047609893189e-01 2.483047609775436e-01 1.17752e-11 2.30482e-11 2 -8.213358878581004e-03 -8.213358885257956e-03 6.67695e-12 5.84173e-10 3 -1.489859048651801e-01 -1.489859048777616e-01 1.25815e-11 1.83210e-11 ----------------------------------------------------------------------------------------------------- 21 Mn 1 1.180581529676179e-01 1.180581529658550e-01 1.76292e-12 2.34359e-10 2 -3.176755394602030e-01 -3.176755394632513e-01 3.04828e-12 2.77407e-10 3 1.008194318364387e+00 1.008194318347695e+00 1.66922e-11 4.31026e-10 ----------------------------------------------------------------------------------------------------- 22 Mn 1 -6.120029142990464e-01 -6.120029143193209e-01 2.02744e-11 5.92183e-11 2 5.606949422800461e-01 5.606949422715830e-01 8.46312e-12 5.39766e-11 3 -1.270948423015770e-01 -1.270948423583622e-01 5.67852e-11 1.10679e-10 ----------------------------------------------------------------------------------------------------- 23 Mn 1 -2.586063280969219e-01 -2.586063281944483e-01 9.75265e-11 1.45363e-10 2 -1.068492471903004e-01 -1.068492471889998e-01 1.30063e-12 1.64000e-10 3 1.089889903045612e-01 1.089889902828692e-01 2.16921e-11 6.89066e-11 ----------------------------------------------------------------------------------------------------- 24 Mn 1 4.094513203534785e-01 4.094513203546585e-01 1.18000e-12 1.33289e-10 2 -3.558730778485235e-01 -3.558730778635063e-01 1.49828e-11 1.93335e-09 * 3 -5.507044025507311e-01 -5.507044025490536e-01 1.67744e-12 1.23319e-10 ----------------------------------------------------------------------------------------------------- 25 Mn 1 3.852167582631376e-02 3.852167585402213e-02 2.77084e-11 4.78634e-07 * 2 5.788302160163037e-01 5.788302159904950e-01 2.58087e-11 1.46218e-10 3 7.901503562848919e-01 7.901503563038682e-01 1.89763e-11 2.60796e-11 ----------------------------------------------------------------------------------------------------- 26 Mn 1 -6.641234155653181e-01 -6.641234155674848e-01 2.16671e-12 4.09767e-11 2 -3.080702653664562e-01 -3.080702653605825e-01 5.87369e-12 5.17107e-10 3 3.215179741352477e-01 3.215179741410643e-01 5.81657e-12 1.45930e-09 * ----------------------------------------------------------------------------------------------------- 27 Mn 1 -3.886164364670163e-01 -3.886164364536696e-01 1.33467e-11 1.26876e-09 * 2 3.497356194542875e-01 3.497356194632246e-01 8.93713e-12 1.08018e-10 3 -5.966370637805899e-01 -5.966370637510864e-01 2.95035e-11 1.86352e-10 ----------------------------------------------------------------------------------------------------- 28 Mn 1 5.809216769453840e-01 5.809216769479592e-01 2.57516e-12 4.25027e-10 2 -6.386350645141912e-01 -6.386350644910121e-01 2.31790e-11 5.62609e-11 3 -4.988759513473333e-01 -4.988759513637262e-01 1.63929e-11 1.55417e-09 * ----------------------------------------------------------------------------------------------------- 29 Mn 1 -5.315939590421539e-01 -5.315939590628097e-01 2.06558e-11 2.49397e-10 2 -1.315124168809537e+00 -1.315124168737425e+00 7.21116e-11 2.86643e-10 3 -7.622635584623433e-01 -7.622635585011139e-01 3.87707e-11 3.27533e-10 ----------------------------------------------------------------------------------------------------- 30 Mn 1 1.458238159489398e-01 1.458238159909598e-01 4.20200e-11 3.44607e-10 2 1.689013897240975e-01 1.689013897366236e-01 1.25261e-11 1.65383e-10 3 1.349367059878010e-02 1.349367059169833e-02 7.08177e-12 5.27553e-11 ----------------------------------------------------------------------------------------------------- 31 Mn 1 4.430268580255542e-01 4.430268580122849e-01 1.32693e-11 1.73303e-10 2 -4.435060362484942e-01 -4.435060362653032e-01 1.68090e-11 1.19105e-10 3 2.280888515600235e-01 2.280888515747155e-01 1.46920e-11 8.17902e-06 * ----------------------------------------------------------------------------------------------------- 32 Mn 1 -2.902724769517426e-01 -2.902724769345559e-01 1.71867e-11 7.72599e-11 2 7.123827444600959e-01 7.123827444580408e-01 2.05502e-12 3.12894e-10 3 6.637003912158367e-01 6.637003911462223e-01 6.96144e-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 -9.709110320235450e-01 1.62107e-11 2.44895e-10 2 1.503456159339818e-01 1.503456159163246e-01 1.76572e-11 9.28348e-11 3 -1.182745415152853e-01 -1.182745415068367e-01 8.44862e-12 7.22839e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 4.366155389863001e-01 4.366155389722195e-01 1.40806e-11 8.87749e-11 2 1.118351375673493e+00 1.118351375666733e+00 6.75970e-12 9.93392e-11 3 1.021169102716420e+00 1.021169102733179e+00 1.67584e-11 9.64979e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.108094081360410e+00 1.108094081339808e+00 2.06017e-11 2.21924e-10 2 1.127517824115367e+00 1.127517824110605e+00 4.76175e-12 1.55810e-10 3 1.177648264598180e+00 1.177648264605344e+00 7.16471e-12 2.03247e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.562734126003287e+00 -1.562734126030336e+00 2.70497e-11 1.16434e-10 2 -1.097205279600774e+00 -1.097205279606879e+00 6.10556e-12 3.68005e-10 3 -2.789341554591574e+00 -2.789341554539079e+00 5.24949e-11 3.77689e-11 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -2.734913137706064e+00 -2.734913137652526e+00 5.35381e-11 2.08132e-10 2 -2.291164867592598e+00 -2.291164867598538e+00 5.93969e-12 1.33741e-10 3 6.528947235563485e-01 6.528947235483020e-01 8.04645e-12 2.46583e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.337306306695601e+00 2.337306306695292e+00 3.08642e-13 5.58110e-10 2 2.620078718024645e+00 2.620078717995075e+00 2.95706e-11 1.43606e-10 3 8.059677445453923e-01 8.059677445342373e-01 1.11551e-11 3.01239e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -4.958062654104536e-01 -4.958062654387883e-01 2.83347e-11 1.11357e-09 2 7.693826059602199e-01 7.693826059956194e-01 3.53995e-11 2.61536e-10 3 -1.705492681055532e-01 -1.705492680582447e-01 4.73086e-11 1.52032e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -1.234661095251229e+00 -1.234661095058783e+00 1.92445e-10 5.64918e-10 2 -1.582642435380413e+00 -1.582642435427112e+00 4.66991e-11 5.21083e-10 3 -4.895228797557098e-01 -4.895228797050482e-01 5.06616e-11 2.60490e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 1.050313033479827e-01 1.050313033495914e-01 1.60871e-12 2.57003e-10 2 -4.163442582037099e+00 -4.163442582060144e+00 2.30447e-11 4.02514e-10 3 -3.031888908015079e+00 -3.031888908016912e+00 1.83320e-12 1.76743e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 1.289954834351643e+00 1.289954834274943e+00 7.67006e-11 1.17477e-10 2 -2.160274197569146e-01 -2.160274197387829e-01 1.81317e-11 9.12809e-10 3 2.256723845325503e-01 2.256723845282978e-01 4.25254e-12 1.46256e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 1.942493947615658e+00 1.942493947551353e+00 6.43052e-11 5.67106e-09 * 2 1.710926796313584e+00 1.710926796361357e+00 4.77729e-11 1.90607e-10 3 -2.997701039530658e+00 -2.997701039472215e+00 5.84439e-11 1.32802e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 3.483587928522978e-02 3.483587921197099e-02 7.32588e-11 5.40041e-09 * 2 3.665477543152574e+00 3.665477543145029e+00 7.54508e-12 1.30320e-10 3 3.494736490463604e+00 3.494736490473611e+00 1.00076e-11 3.43939e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -4.723756189482456e-01 -4.723756189227104e-01 2.55352e-11 2.50063e-10 2 -5.667822939429480e-01 -5.667822939001057e-01 4.28423e-11 1.04715e-11 3 8.348468025918228e-01 8.348468025467073e-01 4.51155e-11 1.48126e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -5.026455193013687e-01 -5.026455192833095e-01 1.80592e-11 6.14290e-10 2 -6.683030905837786e-01 -6.683030905914301e-01 7.65155e-12 1.21125e-09 3 9.525328285783069e-01 9.525328285783219e-01 1.49880e-14 1.32291e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.112371459662047e+00 3.112371459641653e+00 2.03939e-11 3.74087e-11 2 -1.527235422808730e+00 -1.527235422841581e+00 3.28513e-11 1.90825e-10 3 -3.018770956352859e+00 -3.018770956382757e+00 2.98983e-11 2.57366e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -2.209263784900841e+00 -2.209263784913658e+00 1.28173e-11 1.21541e-10 2 3.778294421932916e+00 3.778294421941832e+00 8.91642e-12 1.83407e-10 3 -4.195613802056998e+00 -4.195613801989310e+00 6.76872e-11 5.72760e-11 ----------------------------------------------------------------------------------------------------- 17 Ni 1 3.054868372389140e-01 3.054868372555296e-01 1.66156e-11 1.23421e-10 2 -9.453702041020260e-01 -9.453702040583341e-01 4.36919e-11 1.47172e-10 3 6.331248905591688e-01 6.331248905664462e-01 7.27740e-12 1.05439e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.975549883834761e+00 1.975549883836096e+00 1.33471e-12 8.14556e-10 2 -9.600216120256869e-01 -9.600216121165626e-01 9.08756e-11 2.17642e-10 3 2.637390910759368e+00 2.637390910787018e+00 2.76499e-11 1.78976e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -1.105838452382356e+00 -1.105838452386499e+00 4.14380e-12 1.24235e-10 2 5.870854851480352e-01 5.870854851223235e-01 2.57117e-11 1.44021e-10 3 -2.095200808759272e-01 -2.095200808264223e-01 4.95048e-11 4.83522e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 5.218654515200734e-01 5.218654515112958e-01 8.77753e-12 3.86748e-10 2 -1.212550967323837e+00 -1.212550967302963e+00 2.08742e-11 3.15407e-10 3 1.022360181483004e+00 1.022360181467403e+00 1.56004e-11 2.07022e-09 * ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.615847038048817e+00 1.615847038072204e+00 2.33868e-11 6.76279e-10 2 5.628691327177344e-01 5.628691327995274e-01 8.17930e-11 5.35241e-10 3 -9.061609197071637e-01 -9.061609198853023e-01 1.78139e-10 4.17629e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -1.133581634548490e+00 -1.133581634563505e+00 1.50151e-11 2.61004e-10 2 -1.841064858723886e+00 -1.841064858782182e+00 5.82958e-11 1.48807e-10 3 -1.550438649978708e+00 -1.550438649990556e+00 1.18485e-11 8.10023e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -8.965803587169926e-01 -8.965803587248087e-01 7.81608e-12 8.19225e-11 2 6.583859954401018e-01 6.583859954308315e-01 9.27025e-12 8.50832e-11 3 -5.892086453514650e-01 -5.892086453563898e-01 4.92484e-12 8.40518e-11 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.654160913204753e+00 1.654160913164886e+00 3.98670e-11 3.85039e-10 2 -1.255699725778215e+00 -1.255699725808997e+00 3.07825e-11 1.21957e-09 3 -1.076406297639602e+00 -1.076406297621939e+00 1.76636e-11 4.22800e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -4.581539512586199e-01 -4.581539512656425e-01 7.02260e-12 1.88414e-10 2 1.183856047689450e+00 1.183856047678632e+00 1.08180e-11 1.75933e-10 3 7.541582293959269e-01 7.541582293825526e-01 1.33743e-11 6.17545e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.634547880279376e+00 -1.634547880307243e+00 2.78673e-11 5.10631e-10 2 -5.689273306462214e-01 -5.689273306892290e-01 4.30076e-11 4.84282e-10 3 -1.425832224872799e+00 -1.425832224868836e+00 3.96372e-12 1.84621e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -3.738472314012549e+00 -3.738472314182426e+00 1.69877e-10 7.19222e-10 2 -1.262436429306313e+00 -1.262436429337100e+00 3.07869e-11 1.58637e-10 3 -1.245927351215230e+00 -1.245927351172439e+00 4.27911e-11 5.98961e-09 * ----------------------------------------------------------------------------------------------------- 28 Ni 1 4.639306438776366e-01 4.639306438915091e-01 1.38725e-11 2.24474e-10 2 4.422711160909998e-01 4.422711161024109e-01 1.14111e-11 7.43218e-11 3 6.835229691596773e-01 6.835229691696686e-01 9.99134e-12 8.79838e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.549757355974194e+00 -1.549757355946822e+00 2.73719e-11 1.01168e-09 2 -3.033776050862333e+00 -3.033776050951026e+00 8.86935e-11 1.33843e-09 3 5.049677960925383e+00 5.049677960982397e+00 5.70139e-11 9.54827e-11 ----------------------------------------------------------------------------------------------------- 30 Ni 1 1.274561519690263e+00 1.274561519685020e+00 5.24314e-12 4.34031e-11 2 1.228115295323425e+00 1.228115295478760e+00 1.55335e-10 2.95010e-10 3 2.376330486379223e+00 2.376330486468285e+00 8.90621e-11 6.11302e-11 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -9.319600551488976e-01 -9.319600551121802e-01 3.67174e-11 1.71350e-10 2 1.999976222696647e+00 1.999976222710287e+00 1.36398e-11 3.32985e-10 3 1.167656501797654e+00 1.167656501777101e+00 2.05536e-11 4.62759e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 3.454096943162633e+00 3.454096943109269e+00 5.33640e-11 2.10062e-10 2 1.589716374258596e+00 1.589716374269917e+00 1.13209e-11 5.15675e-10 3 3.254666475225861e-01 3.254666475249428e-01 2.35667e-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 = ----------------------- = 2.77389e-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 1.061886416522961e+00 1.64282e-11 3.68330e-10 2 9.311914408617654e-01 9.311914408689569e-01 7.19147e-12 8.88575e-11 3 9.871526282567621e-01 9.871526282470759e-01 9.68614e-12 1.18421e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -2.321458428376187e-01 -2.321458427868889e-01 5.07299e-11 2.94846e-10 2 -5.403354423828991e-01 -5.403354423624920e-01 2.04071e-11 8.14842e-10 3 4.895902982235574e-01 4.895902982272019e-01 3.64453e-12 5.25383e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -8.666085293354793e-02 -8.666085294440377e-02 1.08558e-11 5.14058e-11 2 8.905258076009802e-01 8.905258075272592e-01 7.37210e-11 7.62069e-11 3 -1.421763924330168e+00 -1.421763924328430e+00 1.73839e-12 1.67857e-10 ----------------------------------------------------------------------------------------------------- 4 Mn 1 5.770275927722447e-01 5.770275928050257e-01 3.27810e-11 9.19027e-11 2 -4.881042414437419e-01 -4.881042414308095e-01 1.29324e-11 3.80837e-11 3 -6.512835841761345e-01 -6.512835841612750e-01 1.48596e-11 3.95422e-10 ----------------------------------------------------------------------------------------------------- 5 Co 1 -6.629184687241952e-01 -6.629184686869285e-01 3.72667e-11 1.18435e-10 2 5.331859779552246e-01 5.331859779733820e-01 1.81574e-11 1.04939e-09 3 8.497631727370525e-01 8.497631726307732e-01 1.06279e-10 1.16341e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -4.200353834211918e-01 -4.200353834223105e-01 1.11872e-12 3.84835e-10 2 3.646122760176767e-01 3.646122759959010e-01 2.17757e-11 2.42524e-10 3 7.970029060591154e-01 7.970029060692162e-01 1.01008e-11 9.82570e-12 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -5.929965699825190e-01 -5.929965699857657e-01 3.24663e-12 2.06288e-10 2 2.600045138023996e-01 2.600045137809689e-01 2.14307e-11 1.84151e-10 3 -4.421606528084648e-01 -4.421606528646339e-01 5.61690e-11 1.32292e-10 ----------------------------------------------------------------------------------------------------- 8 Mn 1 7.666954031074510e-01 7.666954031981530e-01 9.07020e-11 2.45175e-10 2 -1.397692028689915e+00 -1.397692028733450e+00 4.35343e-11 3.38772e-10 3 -3.262660025516601e+00 -3.262660025701439e+00 1.84838e-10 4.89861e-10 ----------------------------------------------------------------------------------------------------- 9 Mn 1 2.536309100462106e-01 2.536309100593466e-01 1.31359e-11 6.55020e-09 * 2 -6.334157033744245e-01 -6.334157033769429e-01 2.51832e-12 8.11763e-10 3 2.286095341806418e-01 2.286095341682455e-01 1.23963e-11 1.03703e-09 ----------------------------------------------------------------------------------------------------- 10 Ni 1 5.671113150575543e-01 5.671113150344916e-01 2.30627e-11 5.86878e-09 * 2 -3.318802672540503e-01 -3.318802672468186e-01 7.23177e-12 2.07720e-10 3 9.705859577056205e-01 9.705859577064236e-01 8.03135e-13 1.22270e-09 ----------------------------------------------------------------------------------------------------- 11 Co 1 -1.323551913472263e+00 -1.323551913466106e+00 6.15707e-12 1.29498e-10 2 -2.100770903683530e+00 -2.100770903688479e+00 4.94849e-12 7.87459e-12 3 -2.953341037906661e+00 -2.953341037913769e+00 7.10720e-12 8.21285e-11 ----------------------------------------------------------------------------------------------------- 12 Ni 1 6.068475725023897e-01 6.068475725107422e-01 8.35243e-12 2.82556e-10 2 8.887705327693501e-01 8.887705327398208e-01 2.95294e-11 1.17678e-09 3 -9.147226292882492e-01 -9.147226292538950e-01 3.43542e-11 2.84088e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.129917364391813e+00 -1.129917364410947e+00 1.91349e-11 1.88594e-10 2 -1.550194579402605e+00 -1.550194579417570e+00 1.49656e-11 9.52751e-11 3 1.597901224349399e-02 1.597901223658394e-02 6.91006e-12 2.96539e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 5.548780152487542e-02 5.548780151947499e-02 5.40043e-12 1.23041e-10 2 4.965273569578971e-02 4.965273569231775e-02 3.47196e-12 5.75899e-10 3 5.430258423729034e-01 5.430258423688662e-01 4.03722e-12 6.47479e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -7.243380180527552e-01 -7.243380180917066e-01 3.89514e-11 1.23115e-10 2 -3.351686039654599e-03 -3.351686030110013e-03 9.54459e-12 3.79286e-09 * 3 -2.833713022572567e-03 -2.833712988868141e-03 3.37044e-11 1.39682e-09 ----------------------------------------------------------------------------------------------------- 16 Co 1 8.196517299296506e-01 8.196517299456204e-01 1.59698e-11 5.60832e-11 2 8.578272566363420e-01 8.578272566189781e-01 1.73639e-11 1.77619e-10 3 -2.132272282008617e-01 -2.132272281567296e-01 4.41320e-11 2.35440e-09 * ----------------------------------------------------------------------------------------------------- 17 Fe 1 -3.149693567193430e-01 -3.149693567356795e-01 1.63365e-11 1.31095e-10 2 1.462633469442551e-01 1.462633469252431e-01 1.90119e-11 2.82185e-10 3 5.587995171535671e-01 5.587995171737533e-01 2.01862e-11 1.66389e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -1.252755807561766e+00 -1.252755807656601e+00 9.48353e-11 2.95590e-10 2 1.389351965159408e+00 1.389351965171226e+00 1.18183e-11 3.37133e-10 3 2.589840569821565e-02 2.589840591043804e-02 2.12222e-10 7.47831e-11 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -1.489009500140548e+00 -1.489009500132547e+00 8.00160e-12 2.95346e-10 2 -1.249202490890157e+00 -1.249202490957585e+00 6.74283e-11 1.75657e-10 3 3.761924514223915e-01 3.761924514480864e-01 2.56949e-11 1.40277e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 1.009243522304025e+00 1.009243522219937e+00 8.40881e-11 2.91753e-10 2 1.974819372609510e-02 1.974819373143126e-02 5.33617e-12 6.06589e-10 3 -1.167677306155830e+00 -1.167677306148343e+00 7.48668e-12 1.64358e-09 * ----------------------------------------------------------------------------------------------------- 21 Mn 1 2.736640599249527e-01 2.736640599754881e-01 5.05354e-11 3.42159e-10 2 -4.272459017521202e-01 -4.272459017558500e-01 3.72979e-12 4.86555e-10 3 2.528699142214575e-01 2.528699142386709e-01 1.72133e-11 5.53647e-10 ----------------------------------------------------------------------------------------------------- 22 Mn 1 9.324305930807585e-01 9.324305930812808e-01 5.22360e-13 6.43867e-10 2 6.485314014246386e-01 6.485314013848450e-01 3.97936e-11 3.67777e-10 3 7.616287939101299e-02 7.616287938145164e-02 9.56135e-12 3.42187e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -1.643313876842870e-01 -1.643313876487545e-01 3.55324e-11 3.88585e-10 2 8.621373496284278e-02 8.621373498066558e-02 1.78228e-11 1.62442e-10 3 7.870279531356188e-02 7.870279536672152e-02 5.31596e-11 3.39574e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 1.345466068949635e+00 1.345466068955713e+00 6.07736e-12 3.96138e-10 2 8.885469238524272e-01 8.885469238168143e-01 3.56128e-11 4.22038e-10 3 9.242297604419379e-01 9.242297605839136e-01 1.41976e-10 1.76114e-10 ----------------------------------------------------------------------------------------------------- 25 Co 1 1.296640961790988e+00 1.296640961794703e+00 3.71503e-12 3.27878e-09 * 2 -8.372087999838803e-01 -8.372087999283711e-01 5.55093e-11 2.37113e-10 3 1.534280257072831e+00 1.534280257065149e+00 7.68186e-12 4.08127e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 -8.608376760933669e-01 -8.608376759759602e-01 1.17407e-10 4.18292e-11 2 9.062682600787063e-01 9.062682600588576e-01 1.98487e-11 1.20674e-09 3 2.628935527233954e+00 2.628935527161954e+00 7.19993e-11 1.75870e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 -9.320993505132964e-01 -9.320993506450539e-01 1.31757e-10 3.09684e-10 2 4.965702632225538e-01 4.965702632415351e-01 1.89813e-11 2.74327e-10 3 -4.500647211103644e-01 -4.500647211267835e-01 1.64191e-11 1.34168e-09 ----------------------------------------------------------------------------------------------------- 28 Cr 1 8.551887856313409e-01 8.551887856304461e-01 8.94840e-13 2.83610e-11 2 -6.027229131401659e-01 -6.027229131774998e-01 3.73339e-11 2.46004e-10 3 -5.184368344672241e-01 -5.184368344133544e-01 5.38697e-11 9.41962e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 7.709819618796989e-01 7.709819618894720e-01 9.77307e-12 4.03842e-10 2 2.212582035288520e+00 2.212582035278548e+00 9.97202e-12 3.90913e-09 * 3 2.035958860830919e+00 2.035958860887054e+00 5.61355e-11 9.25394e-09 * ----------------------------------------------------------------------------------------------------- 30 Cr 1 -8.659835665488208e-01 -8.659835665628994e-01 1.40786e-11 1.73965e-10 2 -9.888766285953008e-01 -9.888766286081117e-01 1.28109e-11 6.20641e-10 3 -1.134272344708560e-01 -1.134272344632152e-01 7.64074e-12 2.99134e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -2.912455861965694e-01 -2.912455861458342e-01 5.07352e-11 2.07166e-10 2 6.317720527079507e-02 6.317720526540997e-02 5.38510e-12 7.61948e-11 3 -6.227082387256164e-01 -6.227082387468483e-01 2.12319e-11 2.56922e-09 * ----------------------------------------------------------------------------------------------------- 32 Mn 1 1.518419502327361e-01 1.518419502161382e-01 1.65979e-11 3.96157e-10 2 -4.820222846373255e-01 -4.820222845967430e-01 4.05826e-11 3.93567e-10 3 -6.394325903793910e-01 -6.394325903658461e-01 1.35449e-11 2.96526e-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.