!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_ChenFangLiu_2019_WTa__MO_645806019892_000 Supported species : Ta W 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 = Ta | a0 = 4.111490249633789 | (Configuration in file "config-Ta.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 5.054540539521426e-01 5.054540539618645e-01 9.72189e-12 6.72591e-11 2 -2.788939662921603e-01 -2.788939663988877e-01 1.06727e-10 2.01859e-10 3 -1.059203587948111e+00 -1.059203587932513e+00 1.55986e-11 2.60955e-10 ----------------------------------------------------------------------------------------------------- 2 Ta 1 -8.403679103297597e-01 -8.403679103571878e-01 2.74282e-11 1.63077e-06 * 2 9.185279816107854e-01 9.185279816110336e-01 2.48135e-13 2.41932e-10 3 9.379107874656910e-01 9.379107874750611e-01 9.37006e-12 1.63236e-09 ----------------------------------------------------------------------------------------------------- 3 Ta 1 2.980194442304577e+00 2.980194442287382e+00 1.71942e-11 2.38514e-09 2 3.162374199463847e-01 3.162374198775809e-01 6.88038e-11 5.30165e-11 3 -1.018610535799941e+00 -1.018610535933967e+00 1.34026e-10 3.26862e-10 ----------------------------------------------------------------------------------------------------- 4 Ta 1 4.489692531590836e-01 4.489692532621105e-01 1.03027e-10 2.45555e-10 2 1.536456944648396e+00 1.536456944632113e+00 1.62832e-11 8.72413e-11 3 1.121548593915591e+00 1.121548593936411e+00 2.08205e-11 1.92555e-10 ----------------------------------------------------------------------------------------------------- 5 Ta 1 5.419996350420102e-01 5.419996350692740e-01 2.72637e-11 1.50082e-09 2 9.001099746036464e-02 9.001099738700018e-02 7.33645e-11 1.31958e-09 3 1.063611193866515e+00 1.063611193902031e+00 3.55160e-11 2.20630e-10 ----------------------------------------------------------------------------------------------------- 6 Ta 1 -1.479005929845941e+00 -1.479005929656889e+00 1.89052e-10 6.14912e-10 2 1.018739658222791e+00 1.018739658164185e+00 5.86067e-11 1.25021e-10 3 9.345828607603258e-01 9.345828605499880e-01 2.10338e-10 6.44668e-11 ----------------------------------------------------------------------------------------------------- 7 Ta 1 1.627498695104294e+00 1.627498695133357e+00 2.90623e-11 5.35114e-10 2 -4.194028029283803e+00 -4.194028029204984e+00 7.88196e-11 4.60019e-10 3 -4.213102440409621e+00 -4.213102440360585e+00 4.90354e-11 7.54635e-10 ----------------------------------------------------------------------------------------------------- 8 Ta 1 -3.505573279743987e+00 -3.505573280068451e+00 3.24464e-10 5.16106e-09 * 2 -2.185407348630155e+00 -2.185407348939175e+00 3.09021e-10 3.38719e-10 3 -1.541502430777329e+00 -1.541502430860155e+00 8.28266e-11 1.90002e-10 ----------------------------------------------------------------------------------------------------- 9 Ta 1 -2.239675931126400e+00 -2.239675931047975e+00 7.84248e-11 1.52688e-10 2 -4.186373138591168e+00 -4.186373138495840e+00 9.53282e-11 2.13356e-10 3 -3.487753527857729e+00 -3.487753527680305e+00 1.77424e-10 4.45596e-10 ----------------------------------------------------------------------------------------------------- 10 Ta 1 -9.814821743303208e-01 -9.814821743017977e-01 2.85231e-11 2.83128e-09 * 2 3.785676457312584e+00 3.785676457197621e+00 1.14963e-10 6.68139e-10 3 -2.918218788187366e+00 -2.918218787898680e+00 2.88685e-10 8.63388e-10 ----------------------------------------------------------------------------------------------------- 11 Ta 1 2.405543062501801e-03 2.405542867080487e-03 1.95421e-10 6.18061e-10 2 -3.354924282792082e+00 -3.354924282802983e+00 1.09006e-11 3.71828e-10 3 3.378307211961737e+00 3.378307211937590e+00 2.41474e-11 5.72807e-10 ----------------------------------------------------------------------------------------------------- 12 Ta 1 3.331467501775192e-01 3.331467501748477e-01 2.67147e-12 4.42239e-10 2 2.630498105471430e+00 2.630498105409058e+00 6.23714e-11 1.13471e-10 3 2.124123895934602e+00 2.124123895960397e+00 2.57949e-11 3.96079e-10 ----------------------------------------------------------------------------------------------------- 13 Ta 1 -1.395067806311074e+00 -1.395067806312236e+00 1.16240e-12 2.77887e-10 2 -4.373554608813055e+00 -4.373554609051365e+00 2.38310e-10 5.11593e-10 3 -4.698580225274975e+00 -4.698580225327840e+00 5.28644e-11 4.18030e-10 ----------------------------------------------------------------------------------------------------- 14 Ta 1 7.125774523681914e-01 7.125774523687023e-01 5.10925e-13 6.21942e-11 2 2.169276591856250e+00 2.169276591891568e+00 3.53175e-11 2.54966e-10 3 -4.366685068015845e-01 -4.366685068588828e-01 5.72983e-11 2.29792e-09 ----------------------------------------------------------------------------------------------------- 15 Ta 1 4.796609353483667e+00 4.796609353523056e+00 3.93889e-11 1.89293e-09 2 -2.385094792238422e+00 -2.385094792374431e+00 1.36009e-10 2.59002e-11 3 1.305895497518001e+00 1.305895497469405e+00 4.85962e-11 1.72480e-10 ----------------------------------------------------------------------------------------------------- 16 Ta 1 1.989902583713179e+00 1.989902583648531e+00 6.46483e-11 4.79039e-10 2 3.962667583293529e+00 3.962667583229910e+00 6.36184e-11 5.21790e-10 3 2.295858362695444e+00 2.295858363051603e+00 3.56158e-10 5.18303e-09 * ----------------------------------------------------------------------------------------------------- 17 Ta 1 -3.892094287794572e+00 -3.892094287608037e+00 1.86535e-10 1.11569e-09 2 -1.003538560771404e+00 -1.003538560701109e+00 7.02947e-11 1.60096e-10 3 -7.336804406068691e-04 -7.336804320692312e-04 8.53764e-12 2.20446e-09 ----------------------------------------------------------------------------------------------------- 18 Ta 1 2.264428208271479e+00 2.264428208464779e+00 1.93300e-10 1.92429e-10 2 2.684128702103802e+00 2.684128702174136e+00 7.03348e-11 1.62990e-10 3 7.767125823170179e-01 7.767125823116927e-01 5.32518e-12 2.62702e-09 * ----------------------------------------------------------------------------------------------------- 19 Ta 1 1.606557875180134e+00 1.606557875290239e+00 1.10105e-10 7.78017e-10 2 6.346950661734413e-01 6.346950662729375e-01 9.94962e-11 6.93142e-10 3 5.276268737712803e-01 5.276268738577525e-01 8.64723e-11 1.03376e-09 ----------------------------------------------------------------------------------------------------- 20 Ta 1 1.171780393335317e+00 1.171780393346304e+00 1.09874e-11 1.66105e-10 2 6.942093865880391e-01 6.942093865475432e-01 4.04959e-11 1.70218e-09 3 -9.454594274278035e-01 -9.454594274388318e-01 1.10283e-11 6.19594e-10 ----------------------------------------------------------------------------------------------------- 21 Ta 1 -3.656145314688379e+00 -3.656145314300105e+00 3.88273e-10 2.85572e-09 * 2 -1.240396646718926e+00 -1.240396646797498e+00 7.85714e-11 7.98897e-11 3 1.503606930458589e+00 1.503606930336043e+00 1.22546e-10 5.02220e-10 ----------------------------------------------------------------------------------------------------- 22 Ta 1 2.117927843128513e+00 2.117927843033095e+00 9.54175e-11 2.42810e-11 2 4.820103907318444e+00 4.820103907324533e+00 6.08935e-12 7.38174e-11 3 3.730587753864670e+00 3.730587753824810e+00 3.98597e-11 8.02094e-10 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -1.054251264903587e+00 -1.054251264858734e+00 4.48537e-11 1.00132e-10 2 1.176258008851144e+00 1.176258008811952e+00 3.91915e-11 1.30409e-10 3 -1.171230797092202e+00 -1.171230797079038e+00 1.31637e-11 3.80711e-11 ----------------------------------------------------------------------------------------------------- 24 Ta 1 -1.066705088189705e-01 -1.066705088136670e-01 5.30358e-12 9.32553e-11 2 7.446120490849060e-01 7.446120490561727e-01 2.87332e-11 4.48422e-10 3 -1.146157287895521e+00 -1.146157287727539e+00 1.67982e-10 4.01763e-09 * ----------------------------------------------------------------------------------------------------- 25 Ta 1 -3.350520159080432e-01 -3.350520158952249e-01 1.28182e-11 5.42292e-10 2 -1.389508863435114e+00 -1.389508863517250e+00 8.21361e-11 5.99960e-10 3 8.825281989453401e-01 8.825281987948381e-01 1.50502e-10 5.98405e-11 ----------------------------------------------------------------------------------------------------- 26 Ta 1 -1.780876171549936e+00 -1.780876171594377e+00 4.44409e-11 9.67173e-11 2 1.908455866166285e+00 1.908455866119166e+00 4.71188e-11 2.46517e-10 3 -2.220022155385398e+00 -2.220022155450646e+00 6.52483e-11 2.00900e-10 ----------------------------------------------------------------------------------------------------- 27 Ta 1 1.364435852338694e+00 1.364435852315604e+00 2.30898e-11 2.89994e-09 * 2 -5.705686583756372e+00 -5.705686583765909e+00 9.53726e-12 1.49693e-10 3 8.245395351856879e-01 8.245395353535826e-01 1.67895e-10 1.69396e-09 ----------------------------------------------------------------------------------------------------- 28 Ta 1 -1.566068254337405e+00 -1.566068254354094e+00 1.66887e-11 1.20222e-10 2 1.862166783537505e+00 1.862166783550831e+00 1.33260e-11 1.03559e-10 3 -7.285924579767348e-01 -7.285924579935469e-01 1.68121e-11 3.37211e-10 ----------------------------------------------------------------------------------------------------- 29 Ta 1 -2.636307140631351e+00 -2.636307140460341e+00 1.71010e-10 1.52443e-10 2 -1.917786679383496e+00 -1.917786679249696e+00 1.33801e-10 1.43166e-10 3 1.663846059977079e+00 1.663846060038650e+00 6.15705e-11 7.15385e-10 ----------------------------------------------------------------------------------------------------- 30 Ta 1 2.886526519280186e-01 2.886526519111549e-01 1.68637e-11 4.76680e-09 * 2 2.729323565200665e+00 2.729323565096728e+00 1.03938e-10 6.34655e-10 3 -2.384427176606058e-01 -2.384427172264494e-01 4.34156e-10 1.76181e-10 ----------------------------------------------------------------------------------------------------- 31 Ta 1 1.361716946869936e+00 1.361716946809521e+00 6.04148e-11 9.15592e-11 2 -2.904550481930352e+00 -2.904550481771405e+00 1.58947e-10 7.14040e-10 3 1.894341334986009e+00 1.894341335070204e+00 8.41953e-11 5.81713e-10 ----------------------------------------------------------------------------------------------------- 32 Ta 1 1.354380456900470e+00 1.354380456877350e+00 2.31206e-11 1.25157e-09 2 1.437698907789767e+00 1.437698907764299e+00 2.54683e-11 8.84846e-11 3 8.586508933119503e-01 8.586508933664313e-01 5.44810e-11 5.30806e-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 = 11, direction = 1: |F_model - F_numer| error = ----------------------- = 8.12379e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = W | a0 = 4.094784736633304 | (Configuration in file "config-W.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 1.447030513512798e+00 1.447030513522565e+00 9.76708e-12 1.75577e-11 2 1.476069648345584e-01 1.476069648349556e-01 3.97127e-13 4.44645e-10 3 3.882046719375568e-01 3.882046719263141e-01 1.12427e-11 7.05773e-11 ----------------------------------------------------------------------------------------------------- 2 W 1 1.274708078305064e+00 1.274708078261805e+00 4.32596e-11 1.11028e-09 2 -9.276701159362573e-01 -9.276701159398493e-01 3.59202e-12 8.08691e-10 3 1.388625182352259e+00 1.388625182320994e+00 3.12648e-11 5.59698e-10 ----------------------------------------------------------------------------------------------------- 3 W 1 1.393473787131242e+00 1.393473786995499e+00 1.35744e-10 2.81470e-09 2 1.445775421696119e+00 1.445775421666970e+00 2.91485e-11 4.85494e-11 3 -2.227464025848762e+00 -2.227464025732375e+00 1.16387e-10 3.73445e-10 ----------------------------------------------------------------------------------------------------- 4 W 1 1.091950248895871e+00 1.091950248864061e+00 3.18101e-11 1.83929e-10 2 -2.473796243806084e-02 -2.473796252483258e-02 8.67717e-11 2.03418e-09 3 9.017787816487842e-01 9.017787814446154e-01 2.04169e-10 3.83726e-10 ----------------------------------------------------------------------------------------------------- 5 W 1 5.207309941178832e-01 5.207309942451738e-01 1.27291e-10 5.48109e-10 2 1.924012703404027e+00 1.924012703466047e+00 6.20199e-11 3.74418e-10 3 1.925976404635478e+00 1.925976404665571e+00 3.00930e-11 4.03406e-10 ----------------------------------------------------------------------------------------------------- 6 W 1 -2.047363969739360e+00 -2.047363969765682e+00 2.63225e-11 3.04330e-10 2 -7.103665500415526e-01 -7.103665500258926e-01 1.56600e-11 1.08257e-10 3 2.363920181114401e+00 2.363920181097709e+00 1.66924e-11 2.12730e-10 ----------------------------------------------------------------------------------------------------- 7 W 1 -2.496484294368114e+00 -2.496484294255221e+00 1.12893e-10 4.34291e-09 2 2.384072244714956e+00 2.384072244742968e+00 2.80118e-11 6.15912e-11 3 -8.493410078210789e-01 -8.493410078391842e-01 1.81053e-11 5.57625e-10 ----------------------------------------------------------------------------------------------------- 8 W 1 2.110318857157606e-01 2.110318856912385e-01 2.45221e-11 2.30922e-10 2 3.870779479057331e-01 3.870779478915665e-01 1.41666e-11 1.55216e-10 3 -6.463499491338096e-01 -6.463499491423839e-01 8.57425e-12 1.19023e-11 ----------------------------------------------------------------------------------------------------- 9 W 1 -1.258459371424379e+00 -1.258459371328714e+00 9.56648e-11 3.28824e-10 2 4.126052085831742e-01 4.126052085934487e-01 1.02745e-11 1.30176e-10 3 -2.477912163814052e-01 -2.477912163822742e-01 8.68999e-13 3.58694e-10 ----------------------------------------------------------------------------------------------------- 10 W 1 3.080221138840127e-01 3.080221138743111e-01 9.70168e-12 6.53028e-11 2 -1.620694429266989e+00 -1.620694429310189e+00 4.31994e-11 1.04714e-10 3 1.701463002541887e+00 1.701463002531090e+00 1.07969e-11 3.10636e-10 ----------------------------------------------------------------------------------------------------- 11 W 1 1.944376469732041e+00 1.944376469550824e+00 1.81217e-10 2.46962e-08 * 2 2.292925653947454e-01 2.292925653925013e-01 2.24415e-12 3.08051e-10 3 2.170617265347996e+00 2.170617265242389e+00 1.05607e-10 1.61907e-10 ----------------------------------------------------------------------------------------------------- 12 W 1 -8.695695410412330e-02 -8.695695410789106e-02 3.76776e-12 1.09482e-09 2 -5.828094881309335e-01 -5.828094881978588e-01 6.69254e-11 1.00893e-08 * 3 -1.672829745606062e+00 -1.672829745691124e+00 8.50620e-11 1.49194e-10 ----------------------------------------------------------------------------------------------------- 13 W 1 -2.618878286054250e+00 -2.618878286070008e+00 1.57576e-11 2.43602e-10 2 -2.467460688681370e+00 -2.467460688458297e+00 2.23073e-10 1.84459e-10 3 3.907368914102939e-01 3.907368914482283e-01 3.79344e-11 6.22043e-09 * ----------------------------------------------------------------------------------------------------- 14 W 1 1.232586321983762e+00 1.232586322056246e+00 7.24838e-11 6.71603e-11 2 1.402922421240685e+00 1.402922421288167e+00 4.74818e-11 3.17496e-10 3 -7.148527866231440e-01 -7.148527866296485e-01 6.50446e-12 5.80879e-11 ----------------------------------------------------------------------------------------------------- 15 W 1 1.872218713787360e+00 1.872218713751614e+00 3.57470e-11 4.65508e-10 2 -4.465746397283097e+00 -4.465746397241854e+00 4.12435e-11 2.93623e-10 3 -1.503695953872648e+00 -1.503695953925072e+00 5.24241e-11 3.75129e-09 ----------------------------------------------------------------------------------------------------- 16 W 1 -1.836760664922680e+00 -1.836760665049550e+00 1.26870e-10 6.44601e-10 2 1.938753476035579e+00 1.938753476454426e+00 4.18847e-10 1.46646e-10 3 2.817315894345854e-01 2.817315894584792e-01 2.38938e-11 3.17185e-09 ----------------------------------------------------------------------------------------------------- 17 W 1 -4.291373828549524e-01 -4.291373828514236e-01 3.52884e-12 5.47867e-10 2 1.461401345066258e+00 1.461401345058936e+00 7.32148e-12 2.36133e-10 3 1.925563675459743e+00 1.925563675702511e+00 2.42768e-10 1.90349e-09 ----------------------------------------------------------------------------------------------------- 18 W 1 5.179019253733526e-01 5.179019251539697e-01 2.19383e-10 9.07820e-10 2 1.306211709886340e+00 1.306211710793594e+00 9.07254e-10 1.40485e-09 3 -1.066429572872400e+00 -1.066429572906811e+00 3.44111e-11 1.83277e-09 ----------------------------------------------------------------------------------------------------- 19 W 1 1.103370100486931e+00 1.103370100426919e+00 6.00122e-11 3.40620e-09 2 -7.482647751213122e-01 -7.482647751511033e-01 2.97912e-11 1.15867e-09 3 -4.926840554840655e-01 -4.926840555445495e-01 6.04840e-11 3.13292e-10 ----------------------------------------------------------------------------------------------------- 20 W 1 -1.100274744201331e-01 -1.100274744492820e-01 2.91490e-11 2.77785e-10 2 9.174915378371303e-01 9.174915381318929e-01 2.94763e-10 2.45851e-10 3 -1.594754293553183e+00 -1.594754293536582e+00 1.66009e-11 1.58608e-10 ----------------------------------------------------------------------------------------------------- 21 W 1 7.455526935212810e-01 7.455526934186689e-01 1.02612e-10 1.46083e-10 2 9.578699653362612e-01 9.578699653780929e-01 4.18316e-11 2.55560e-11 3 -1.359092026442813e+00 -1.359092026377570e+00 6.52427e-11 1.25338e-10 ----------------------------------------------------------------------------------------------------- 22 W 1 -1.853522774284349e+00 -1.853522774304137e+00 1.97879e-11 1.57347e-10 2 -1.557946588943999e+00 -1.557946588752833e+00 1.91165e-10 5.50281e-10 3 1.460427550080992e+00 1.460427550033285e+00 4.77072e-11 1.38408e-10 ----------------------------------------------------------------------------------------------------- 23 W 1 -1.647810177329579e-01 -1.647810177263805e-01 6.57746e-12 1.76277e-10 2 1.360551630102899e+00 1.360551630068581e+00 3.43185e-11 5.02184e-10 3 -1.312117819523613e+00 -1.312117819560432e+00 3.68185e-11 2.27213e-10 ----------------------------------------------------------------------------------------------------- 24 W 1 2.144914574100792e-01 2.144914572318055e-01 1.78274e-10 1.98097e-10 2 1.385431965496053e+00 1.385431965376195e+00 1.19858e-10 4.55473e-10 3 -2.099819360841616e+00 -2.099819360851503e+00 9.88676e-12 1.19249e-09 ----------------------------------------------------------------------------------------------------- 25 W 1 1.570122751461270e+00 1.570122751425975e+00 3.52949e-11 6.38548e-10 2 7.965526095060518e-01 7.965526095218342e-01 1.57824e-11 2.79187e-10 3 1.509704702265316e+00 1.509704702165260e+00 1.00056e-10 8.19713e-11 ----------------------------------------------------------------------------------------------------- 26 W 1 2.145971885006065e+00 2.145971884995380e+00 1.06848e-11 3.61789e-10 2 -1.863204590662241e+00 -1.863204590420563e+00 2.41678e-10 2.12407e-09 3 1.959570623328416e+00 1.959570623721391e+00 3.92975e-10 6.44831e-09 * ----------------------------------------------------------------------------------------------------- 27 W 1 -4.023473796752440e-01 -4.023473796220989e-01 5.31452e-11 5.04340e-10 2 -4.953087485681609e-01 -4.953087486140850e-01 4.59240e-11 4.61850e-09 * 3 -2.936523547580244e+00 -2.936523547648544e+00 6.82996e-11 1.37499e-09 ----------------------------------------------------------------------------------------------------- 28 W 1 5.469822681725989e-01 5.469822681676211e-01 4.97780e-12 2.20222e-10 2 -1.273817606583627e+00 -1.273817606567353e+00 1.62736e-11 4.76414e-11 3 -1.686195256992490e+00 -1.686195256988889e+00 3.60112e-12 1.13349e-10 ----------------------------------------------------------------------------------------------------- 29 W 1 -3.031733950840635e+00 -3.031733951014542e+00 1.73907e-10 2.02108e-09 2 -1.777624590852871e+00 -1.777624590593168e+00 2.59704e-10 7.82486e-09 * 3 2.221766870811352e+00 2.221766871103624e+00 2.92272e-10 2.11889e-08 * ----------------------------------------------------------------------------------------------------- 30 W 1 -1.614242622290205e-01 -1.614242621206355e-01 1.08385e-10 4.73549e-10 2 5.610733508474220e-01 5.610733509062014e-01 5.87793e-11 2.18162e-09 3 1.200738643917794e+00 1.200738644483188e+00 5.65394e-10 4.87045e-09 * ----------------------------------------------------------------------------------------------------- 31 W 1 -1.396420759708630e+00 -1.396420759747115e+00 3.84841e-11 9.72589e-11 2 1.646438364878414e-01 1.646438364600016e-01 2.78398e-11 4.90647e-11 3 -6.777595609753246e-01 -6.777595610885295e-01 1.13205e-10 5.64516e-10 ----------------------------------------------------------------------------------------------------- 32 W 1 -2.462236661385476e-01 -2.462236657566661e-01 3.81881e-10 2.47801e-09 2 -6.676943718653626e-01 -6.676943709050018e-01 9.60361e-10 7.65409e-09 * 3 -7.031258567341968e-01 -7.031258563873936e-01 3.46803e-10 2.33146e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 4, direction = 2: |F_model - F_numer| error = ----------------------- = 3.50763e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Ta W | a0 = 4.047400694060617 | (Configuration in file "config-TaW.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 -1.552549254900024e+00 -1.552549254973333e+00 7.33089e-11 2.06806e-09 2 2.149924245489208e-01 2.149924245257469e-01 2.31739e-11 3.04982e-10 3 -4.032939291895720e-01 -4.032939293779649e-01 1.88393e-10 5.38762e-10 ----------------------------------------------------------------------------------------------------- 2 W 1 1.346702443482630e+00 1.346702443658607e+00 1.75977e-10 1.12961e-10 2 1.718313386849710e+00 1.718313386881121e+00 3.14111e-11 8.70881e-11 3 1.037285991959030e+00 1.037285992020158e+00 6.11284e-11 1.30228e-10 ----------------------------------------------------------------------------------------------------- 3 W 1 1.006904981318398e+00 1.006904981159490e+00 1.58909e-10 3.78203e-10 2 4.946408678932770e-01 4.946408679022123e-01 8.93535e-12 5.56070e-10 3 1.052776425704090e+00 1.052776425891425e+00 1.87335e-10 3.13480e-10 ----------------------------------------------------------------------------------------------------- 4 W 1 -1.297838619193114e+00 -1.297838619262623e+00 6.95093e-11 2.33131e-09 2 -1.921698122767559e+00 -1.921698122697424e+00 7.01350e-11 1.56571e-10 3 9.701070569142735e-02 9.701070568318156e-02 8.24579e-12 1.15729e-10 ----------------------------------------------------------------------------------------------------- 5 Ta 1 -1.592136258749830e+00 -1.592136258806388e+00 5.65572e-11 1.97259e-09 2 -8.983196840245075e-01 -8.983196839543651e-01 7.01423e-11 4.20450e-09 3 -1.707132201921508e+00 -1.707132201980869e+00 5.93616e-11 3.64507e-09 ----------------------------------------------------------------------------------------------------- 6 Ta 1 -6.066978687247016e-01 -6.066978685517967e-01 1.72905e-10 8.70981e-11 2 5.477009913247988e-01 5.477009914858320e-01 1.61033e-10 2.77498e-10 3 1.610317547383555e+00 1.610317547426309e+00 4.27534e-11 3.80148e-10 ----------------------------------------------------------------------------------------------------- 7 Ta 1 6.679405676551815e-01 6.679405679614356e-01 3.06254e-10 3.95419e-08 * 2 1.096486606225020e+00 1.096486606237245e+00 1.22249e-11 2.32796e-10 3 1.853177549921209e+00 1.853177549938699e+00 1.74907e-11 1.20868e-09 ----------------------------------------------------------------------------------------------------- 8 W 1 3.159709551978557e-01 3.159709550408690e-01 1.56987e-10 6.82893e-10 2 2.751214026494084e+00 2.751214026336426e+00 1.57658e-10 4.14825e-09 3 1.398303161989344e+00 1.398303162335170e+00 3.45825e-10 2.33067e-09 ----------------------------------------------------------------------------------------------------- 9 Ta 1 1.511069832428825e+00 1.511069832387461e+00 4.13647e-11 2.57226e-10 2 -3.381132068593237e-01 -3.381132068720692e-01 1.27455e-11 3.69195e-09 3 1.291676260930176e+00 1.291676261009140e+00 7.89635e-11 2.57310e-09 ----------------------------------------------------------------------------------------------------- 10 Ta 1 -1.884194074039867e+00 -1.884194073969105e+00 7.07623e-11 4.74110e-12 2 9.862448973967137e-01 9.862448974627565e-01 6.60427e-11 5.19340e-11 3 -7.824743077101870e-02 -7.824743074924598e-02 2.17727e-11 3.02601e-10 ----------------------------------------------------------------------------------------------------- 11 Ta 1 4.697576042791506e+00 4.697576042773228e+00 1.82778e-11 3.26136e-09 2 -1.745171446339880e+00 -1.745171446304138e+00 3.57421e-11 5.55673e-10 3 -1.621363988690788e+00 -1.621363988667453e+00 2.33342e-11 3.21462e-10 ----------------------------------------------------------------------------------------------------- 12 Ta 1 -1.569193234029553e+00 -1.569193234090940e+00 6.13869e-11 3.76129e-10 2 2.721589118033965e+00 2.721589117818157e+00 2.15808e-10 3.66854e-09 3 -1.940958269545471e+00 -1.940958269735953e+00 1.90483e-10 8.08643e-10 ----------------------------------------------------------------------------------------------------- 13 Ta 1 1.833680665373449e+00 1.833680665372961e+00 4.87166e-13 2.83300e-09 2 -3.550879464538586e+00 -3.550879464624942e+00 8.63563e-11 8.83507e-11 3 -7.327836091006645e-01 -7.327836090751388e-01 2.55257e-11 4.49059e-10 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -1.671145483484096e+00 -1.671145483480388e+00 3.70748e-12 1.29653e-10 2 -1.709491104983440e+00 -1.709491104959344e+00 2.40961e-11 1.81862e-10 3 1.369410811661890e+00 1.369410811662234e+00 3.44169e-13 2.25584e-11 ----------------------------------------------------------------------------------------------------- 15 W 1 -1.432151390734531e+00 -1.432151390775161e+00 4.06302e-11 2.42144e-10 2 -5.743051465849375e-01 -5.743051466108948e-01 2.59573e-11 9.94074e-11 3 -4.007255151539880e-01 -4.007255151604861e-01 6.49808e-12 4.33177e-11 ----------------------------------------------------------------------------------------------------- 16 Ta 1 8.498270394611485e-01 8.498270393222498e-01 1.38899e-10 2.41521e-10 2 3.151805380626625e+00 3.151805380732640e+00 1.06016e-10 3.49700e-09 3 1.096594729327967e-01 1.096594732311211e-01 2.98324e-10 1.08742e-09 ----------------------------------------------------------------------------------------------------- 17 W 1 -3.465005212570649e-01 -3.465005214322436e-01 1.75179e-10 4.96522e-10 2 9.514584098784468e-01 9.514584098353034e-01 4.31434e-11 1.94628e-10 3 -1.398466350021049e+00 -1.398466350250799e+00 2.29750e-10 5.82819e-10 ----------------------------------------------------------------------------------------------------- 18 Ta 1 -1.296413083899669e-01 -1.296413083900410e-01 7.40796e-14 9.23914e-10 2 -1.874874106026196e+00 -1.874874106016630e+00 9.56679e-12 3.47647e-09 3 -2.077683235724765e+00 -2.077683235736529e+00 1.17644e-11 2.22942e-09 ----------------------------------------------------------------------------------------------------- 19 W 1 2.040240350806903e+00 2.040240351117729e+00 3.10826e-10 1.63712e-10 2 1.282462401574515e+00 1.282462401254099e+00 3.20417e-10 1.49279e-10 3 5.008741723316252e-01 5.008741724312724e-01 9.96472e-11 1.78684e-09 ----------------------------------------------------------------------------------------------------- 20 Ta 1 -1.028969293940971e+00 -1.028969293663484e+00 2.77487e-10 4.34877e-10 2 -1.939722460742353e+00 -1.939722460753634e+00 1.12808e-11 1.92788e-09 3 -6.015048663432070e-01 -6.015048663326644e-01 1.05426e-11 1.76523e-10 ----------------------------------------------------------------------------------------------------- 21 W 1 9.254248015526401e-01 9.254248016323325e-01 7.96925e-11 1.78580e-10 2 2.074675987728833e+00 2.074675987285123e+00 4.43710e-10 2.60397e-09 3 5.541864578046929e-01 5.541864577783578e-01 2.63350e-11 3.55110e-09 ----------------------------------------------------------------------------------------------------- 22 Ta 1 -2.675863409971869e+00 -2.675863410074417e+00 1.02548e-10 3.12472e-09 2 -7.680044570265745e-01 -7.680044570368275e-01 1.02530e-11 9.20045e-11 3 2.728007083137263e-01 2.728007082977030e-01 1.60232e-11 8.13724e-11 ----------------------------------------------------------------------------------------------------- 23 W 1 -8.851907091380493e-01 -8.851907091455783e-01 7.52898e-12 2.76329e-10 2 1.561745297514188e+00 1.561745297595069e+00 8.08809e-11 4.31102e-11 3 -1.296588045293964e+00 -1.296588045290300e+00 3.66418e-12 2.39614e-10 ----------------------------------------------------------------------------------------------------- 24 W 1 -8.635659952204205e-01 -8.635659952359241e-01 1.55036e-11 2.94703e-10 2 -2.655506901751314e+00 -2.655506901809196e+00 5.78821e-11 2.68476e-09 3 -1.944594006425901e+00 -1.944594006272553e+00 1.53348e-10 4.35788e-10 ----------------------------------------------------------------------------------------------------- 25 Ta 1 -3.658263463464540e+00 -3.658263463573796e+00 1.09256e-10 9.78623e-10 2 -2.002987316484930e+00 -2.002987316444845e+00 4.00848e-11 1.61571e-09 3 8.557571898336075e-01 8.557571892702971e-01 5.63310e-10 7.24490e-10 ----------------------------------------------------------------------------------------------------- 26 Ta 1 -1.189724600489209e+00 -1.189724600507803e+00 1.85936e-11 4.68692e-10 2 3.141206579402866e+00 3.141206579262720e+00 1.40146e-10 1.75787e-09 3 -1.506863625295953e+00 -1.506863625609786e+00 3.13833e-10 8.47526e-09 * ----------------------------------------------------------------------------------------------------- 27 W 1 3.143617543299787e+00 3.143617543280692e+00 1.90954e-11 5.84166e-10 2 2.757705737773256e+00 2.757705737787318e+00 1.40612e-11 2.34236e-09 3 3.704387616655956e+00 3.704387616542842e+00 1.13114e-10 2.45539e-09 ----------------------------------------------------------------------------------------------------- 28 W 1 1.144475553634154e+00 1.144475553557599e+00 7.65554e-11 4.14501e-10 2 -1.317886062593106e+00 -1.317886062711270e+00 1.18164e-10 2.54628e-10 3 -1.083835920899592e+00 -1.083835920892771e+00 6.82032e-12 1.02061e-09 ----------------------------------------------------------------------------------------------------- 29 Ta 1 2.128100715086470e+00 2.128100715173173e+00 8.67035e-11 3.75757e-10 2 -2.558427504348527e+00 -2.558427504319290e+00 2.92366e-11 8.71149e-10 3 1.811147055278537e+00 1.811147055462612e+00 1.84075e-10 1.69907e-09 ----------------------------------------------------------------------------------------------------- 30 W 1 -9.967258915897061e-01 -9.967258915754561e-01 1.42500e-11 1.12776e-10 2 -1.758152377907832e+00 -1.758152377901773e+00 6.05938e-12 1.36956e-10 3 7.942009084369503e-01 7.942009084467659e-01 9.81559e-12 2.27363e-10 ----------------------------------------------------------------------------------------------------- 31 W 1 1.055027652414736e-01 1.055027652180732e-01 2.34004e-11 3.61223e-10 2 1.670753614867814e+00 1.670753614801673e+00 6.61404e-11 1.89998e-10 3 -2.142155937360209e+00 -2.142155937387534e+00 2.73248e-11 6.66785e-10 ----------------------------------------------------------------------------------------------------- 32 W 1 1.663317119987092e+00 1.663317120017822e+00 3.07303e-11 1.50879e-10 2 -1.509456365153969e+00 -1.509456365140783e+00 1.31859e-11 9.71027e-10 3 6.232248949090340e-01 6.232248950265526e-01 1.17519e-10 5.81081e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 16, direction = 3: |F_model - F_numer| error = ----------------------- = 2.72046e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.12379e-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 8.12379e-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.