!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 Supported species : Fe H O 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 = Fe | a0 = 3.627988815307617 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 2.166802468550687e-01 2.166802463895364e-01 4.65532e-10 6.63564e-09 2 -1.032030252679608e-01 -1.032030251674101e-01 1.00551e-10 2.28267e-09 3 -4.595200448136890e-01 -4.595200440458208e-01 7.67868e-10 9.18974e-09 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -7.260731086503424e-01 -7.260731088278798e-01 1.77537e-10 2.77579e-09 2 1.432201037225948e+00 1.432201036535775e+00 6.90173e-10 1.79968e-09 3 8.875960259771009e-01 8.875960258325002e-01 1.44601e-10 1.86950e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 7.759443284699515e-01 7.759443268742163e-01 1.59574e-09 1.03283e-08 2 3.001157168519699e-01 3.001157175168758e-01 6.64906e-10 1.29339e-09 3 1.203548634425937e+00 1.203548634586443e+00 1.60506e-10 4.13494e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 4.039885484560748e-01 4.039885479642114e-01 4.91863e-10 3.47861e-09 2 2.258939874295808e-01 2.258939906061617e-01 3.17658e-09 1.73469e-08 3 6.755618497056490e-01 6.755618504504863e-01 7.44837e-10 1.43321e-08 ----------------------------------------------------------------------------------------------------- 5 Fe 1 8.311010489552335e-01 8.311010490602831e-01 1.05050e-10 7.88652e-09 2 -3.606993619584967e-01 -3.606993621168285e-01 1.58332e-10 2.23766e-09 3 -1.362827350098763e-01 -1.362827350946698e-01 8.47935e-11 1.51255e-09 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -1.514723847816372e+00 -1.514723848043571e+00 2.27198e-10 4.24294e-09 2 1.372107224120107e+00 1.372107223978154e+00 1.41953e-10 2.74826e-09 3 1.479604776521162e+00 1.479604776435586e+00 8.55764e-11 9.77720e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 7.563834965201074e-01 7.563834970368279e-01 5.16721e-10 3.49561e-09 2 -1.845587336348964e+00 -1.845587336914118e+00 5.65153e-10 1.11765e-07 * 3 -1.571531284052091e+00 -1.571531283638770e+00 4.13321e-10 1.20066e-08 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -2.242551416914335e+00 -2.242551417327462e+00 4.13127e-10 3.42603e-09 2 -1.143320234800032e+00 -1.143320235389583e+00 5.89550e-10 5.08231e-09 3 -1.592551490427836e+00 -1.592551492488443e+00 2.06061e-09 5.10813e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -6.215702408021603e-01 -6.215702409657968e-01 1.63637e-10 2.26850e-09 2 -1.568368534984316e+00 -1.568368535468228e+00 4.83912e-10 2.79379e-09 3 -9.223475975464850e-01 -9.223475980405761e-01 4.94091e-10 7.01299e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 1.323075807037567e+00 1.323075806228568e+00 8.08999e-10 3.60731e-09 2 9.206859948746274e-01 9.206859950191095e-01 1.44482e-10 1.40483e-09 3 -1.510743892229030e+00 -1.510743892421312e+00 1.92282e-10 4.55423e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 2.639714396171111e+00 2.639714394983093e+00 1.18802e-09 4.22916e-09 2 -1.562152627041292e+00 -1.562152627261734e+00 2.20442e-10 6.17653e-09 3 1.128202048627455e-01 1.128202045157677e-01 3.46978e-10 8.48603e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -1.028905946761735e+00 -1.028905946943134e+00 1.81399e-10 3.59443e-10 2 1.467531595739513e+00 1.467531595629984e+00 1.09529e-10 1.36086e-09 3 1.492147089196885e+00 1.492147090141390e+00 9.44505e-10 1.07690e-08 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.828588457578801e+00 -1.828588457462213e+00 1.16587e-10 9.09999e-08 * 2 -2.048769482390882e+00 -2.048769482819106e+00 4.28224e-10 1.64534e-09 3 -2.219138159282859e+00 -2.219138159477392e+00 1.94533e-10 1.27645e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 1.512593564436921e-01 1.512593562468448e-01 1.96847e-10 3.78078e-10 2 1.042869740452350e+00 1.042869740295111e+00 1.57239e-10 7.70490e-08 * 3 -3.781115388359583e-02 -3.781115401252193e-02 1.28926e-10 2.58674e-09 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.691768678148140e+00 2.691768677956036e+00 1.92104e-10 1.94551e-09 2 -1.742620369648925e+00 -1.742620370085363e+00 4.36438e-10 3.84497e-09 3 1.546519746799866e+00 1.546519748429108e+00 1.62924e-09 6.13553e-09 ----------------------------------------------------------------------------------------------------- 16 Fe 1 2.631233762970100e-01 2.631233824444787e-01 6.14747e-09 6.97349e-08 * 2 1.345528939738734e+00 1.345528939556347e+00 1.82387e-10 7.79633e-10 3 4.216374877979064e-01 4.216374850658256e-01 2.73208e-09 2.38703e-08 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.402117389839626e-01 -1.402117409632168e-01 1.97925e-09 8.69943e-09 2 6.314972663276099e-01 6.314972677080495e-01 1.38044e-09 4.72859e-08 * 3 -1.020825797265799e+00 -1.020825798476651e+00 1.21085e-09 1.03926e-08 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -2.734496737316122e-01 -2.734496741637076e-01 4.32095e-10 6.78567e-09 2 9.700525320679458e-01 9.700525319895330e-01 7.84128e-11 2.20508e-09 3 1.561405073859441e+00 1.561405073383366e+00 4.76075e-10 3.80192e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 3.405348485408590e-01 3.405348521530679e-01 3.61221e-09 6.63544e-08 * 2 -1.169854702333128e-01 -1.169854707864882e-01 5.53175e-10 3.12358e-09 3 2.726637837361403e-01 2.726637839525854e-01 2.16445e-10 1.62191e-09 ----------------------------------------------------------------------------------------------------- 20 Fe 1 1.428481708190648e+00 1.428481708024037e+00 1.66611e-10 2.10253e-09 2 1.515502121310311e+00 1.515502120131969e+00 1.17834e-09 1.97017e-08 3 -1.476770435221352e+00 -1.476770435521491e+00 3.00139e-10 5.56023e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.863961581317220e+00 -1.863961580452677e+00 8.64544e-10 1.29257e-08 2 -1.270622555331680e-01 -1.270622562958400e-01 7.62672e-10 3.40803e-09 3 -8.557769118937827e-01 -8.557769109560418e-01 9.37741e-10 6.08841e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 6.834089745898830e-01 6.834089742912758e-01 2.98607e-10 7.17195e-10 2 2.850467892855765e+00 2.850467893338728e+00 4.82963e-10 4.05250e-09 3 2.273718296707127e+00 2.273718296823887e+00 1.16761e-10 7.25092e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -2.779094778623492e-02 -2.779094984815601e-02 2.06192e-09 2.14245e-08 2 5.617233617002231e-01 5.617233610401327e-01 6.60090e-10 5.30142e-09 3 1.206949646824400e-01 1.206949645156738e-01 1.66766e-10 5.48575e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 1.610579104461475e-01 1.610579099982037e-01 4.47944e-10 7.03484e-09 2 6.992900562041677e-01 6.992900562885417e-01 8.43740e-11 1.94774e-09 3 -1.184251630772058e+00 -1.184251631041042e+00 2.68984e-10 5.19590e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.050026881424322e+00 -1.050026881926755e+00 5.02434e-10 2.14084e-09 2 -1.538436361843681e+00 -1.538436362123978e+00 2.80297e-10 2.45551e-08 3 1.451281506608554e+00 1.451281506820904e+00 2.12350e-10 3.29555e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -9.995362136608701e-01 -9.995362139804781e-01 3.19608e-10 6.97300e-09 2 1.145837537918982e+00 1.145837537680250e+00 2.38731e-10 1.32337e-09 3 -1.085905027547504e+00 -1.085905027085986e+00 4.61519e-10 4.39021e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 8.724980141954538e-01 8.724980139640838e-01 2.31370e-10 8.57865e-09 2 -3.765021082611397e+00 -3.765021082184479e+00 4.26918e-10 4.16268e-09 3 4.462882686988306e-02 4.462882730308794e-02 4.33205e-10 4.43555e-09 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -5.033598850046613e-01 -5.033598854894941e-01 4.84833e-10 4.53366e-09 2 9.945961699694268e-01 9.945961704130151e-01 4.43588e-10 8.11597e-09 3 -3.008668141092873e-01 -3.008668145571084e-01 4.47821e-10 8.05210e-09 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.528957299613199e+00 -1.528957299843311e+00 2.30112e-10 3.33371e-09 2 -1.434866889387930e+00 -1.434866889635221e+00 2.47290e-10 2.51893e-09 3 2.944418450204739e-01 2.944418444723059e-01 5.48168e-10 2.29788e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -3.802293767872490e-01 -3.802293757790604e-01 1.00819e-09 5.49294e-08 * 2 8.020012042821806e-01 8.020012015662409e-01 2.71594e-09 4.21002e-08 * 3 -7.530009298682183e-01 -7.530009303660472e-01 4.97829e-10 9.93945e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 8.524789516091841e-01 8.524789506602595e-01 9.48925e-10 9.80529e-10 2 -1.772408650783998e+00 -1.772408650810297e+00 2.62992e-11 9.85676e-10 3 6.837266044185689e-01 6.837266046172018e-01 1.98633e-10 1.00311e-08 ----------------------------------------------------------------------------------------------------- 32 Fe 1 3.384369259069462e-01 3.384369238982660e-01 2.00868e-09 9.19970e-09 2 8.515993037649138e-01 8.515993035174952e-01 2.47419e-10 4.36933e-09 3 6.053271867335847e-01 6.053271865220513e-01 2.11533e-10 3.56805e-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 = 23, direction = 1: |F_model - F_numer| error = ----------------------- = 7.41940e-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 = H | a0 = 2.428365707397461 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -1.114747796020361e-01 -1.114747781644686e-01 1.43757e-09 4.84401e-08 2 -1.246000396704704e-01 -1.246000387614086e-01 9.09062e-10 3.96112e-08 3 -1.134817002054141e-01 -1.134817061934484e-01 5.98803e-09 1.66774e-08 ----------------------------------------------------------------------------------------------------- 2 H 1 3.660030193211240e+00 3.660030191975478e+00 1.23576e-09 1.24191e-07 2 5.074544867986040e+00 5.074544839776561e+00 2.82095e-08 6.53207e-07 3 -9.731267618695648e-01 -9.731266880960959e-01 7.37735e-08 1.15012e-06 ----------------------------------------------------------------------------------------------------- 3 H 1 1.346273312463665e+00 1.346273213527132e+00 9.89365e-08 2.41042e-07 2 2.219592881900972e+00 2.219592876892411e+00 5.00856e-09 1.99102e-08 3 4.525494016851527e-01 4.525494161046213e-01 1.44195e-08 6.82608e-07 ----------------------------------------------------------------------------------------------------- 4 H 1 -6.618843065918969e-01 -6.618843101445494e-01 3.55265e-09 4.11946e-08 2 -1.202916762274682e+00 -1.202916770570386e+00 8.29570e-09 4.22258e-08 3 -1.168899895334107e+00 -1.168899897764236e+00 2.43013e-09 6.33607e-08 ----------------------------------------------------------------------------------------------------- 5 H 1 1.587705423706656e+00 1.587705463309329e+00 3.96027e-08 4.17104e-07 2 -7.620794555314351e-01 -7.620794761477759e-01 2.06163e-08 4.96030e-08 3 -5.001230783909060e-01 -5.001230959934577e-01 1.76026e-08 8.50964e-08 ----------------------------------------------------------------------------------------------------- 6 H 1 3.910985796711758e-01 3.910984955946391e-01 8.40765e-08 6.57399e-07 2 -6.521165861714751e-01 -6.521165417493580e-01 4.44221e-08 4.81413e-07 3 3.963533469393007e-01 3.963532775660951e-01 6.93732e-08 7.78101e-07 ----------------------------------------------------------------------------------------------------- 7 H 1 -6.355570764192180e-01 -6.355571906219259e-01 1.14203e-07 1.90348e-07 2 1.154903303976302e-01 1.154901707961095e-01 1.59602e-07 1.01286e-04 * 3 -1.319137281134020e+00 -1.319137285517161e+00 4.38314e-09 6.71990e-08 ----------------------------------------------------------------------------------------------------- 8 H 1 -1.515696593559754e-01 -1.515692850099513e-01 3.74346e-07 1.48263e-06 2 -1.868900136746746e+00 -1.868900168731168e+00 3.19844e-08 7.62906e-07 3 3.284335575198231e-01 3.284334852089787e-01 7.23108e-08 1.19500e-06 ----------------------------------------------------------------------------------------------------- 9 H 1 -1.855024740474163e+00 -1.855024742220259e+00 1.74610e-09 1.00699e-07 2 -4.371166254344108e-01 -4.371166226290847e-01 2.80533e-09 1.26184e-07 3 -3.527864485771625e-01 -3.527864439661306e-01 4.61103e-09 6.90259e-08 ----------------------------------------------------------------------------------------------------- 10 H 1 -1.890269982546386e+00 -1.890269986729356e+00 4.18297e-09 2.16942e-07 2 -3.287958336975185e+00 -3.287958347314228e+00 1.03390e-08 1.01306e-07 3 4.310744251366521e+00 4.310744232315162e+00 1.90514e-08 4.09398e-08 ----------------------------------------------------------------------------------------------------- 11 H 1 2.084681412315121e+00 2.084681572763095e+00 1.60448e-07 5.29398e-07 2 4.188468315780999e+00 4.188468458196992e+00 1.42416e-07 8.15831e-05 * 3 -4.482035082101206e+00 -4.482035125984071e+00 4.38829e-08 5.96571e-08 ----------------------------------------------------------------------------------------------------- 12 H 1 -1.798837450046632e+00 -1.798837461276959e+00 1.12303e-08 1.51213e-07 2 7.158447987458278e-01 7.158447769727501e-01 2.17731e-08 5.51952e-08 3 -2.310561134181247e-01 -2.310561142652395e-01 8.47115e-10 7.19765e-08 ----------------------------------------------------------------------------------------------------- 13 H 1 -2.253394862180031e+00 -2.253394869569028e+00 7.38900e-09 1.12425e-07 2 -6.013677644225089e+00 -6.013677645720462e+00 1.49537e-09 9.16550e-09 3 -2.046187196886723e+00 -2.046187199402726e+00 2.51600e-09 1.27316e-06 ----------------------------------------------------------------------------------------------------- 14 H 1 1.070358479783881e-01 1.070358513379818e-01 3.35959e-09 2.82916e-08 2 5.586257834003277e-02 5.586257549826138e-02 2.84177e-09 2.26901e-08 3 -8.170804608813223e-02 -8.170804964560369e-02 3.55747e-09 2.58107e-08 ----------------------------------------------------------------------------------------------------- 15 H 1 8.718662554228045e-01 8.718662498923073e-01 5.53050e-09 2.21426e-08 2 -8.507545416984958e-01 -8.507545374840293e-01 4.21447e-09 2.05205e-07 3 3.396988931802373e-01 3.396988974580617e-01 4.27782e-09 3.73948e-07 ----------------------------------------------------------------------------------------------------- 16 H 1 3.346947524524119e-01 3.346947571911181e-01 4.73871e-09 6.72880e-05 * 2 5.366854694164674e-01 5.366854671335873e-01 2.28288e-09 2.23265e-07 3 1.692932572564973e+00 1.692932565166842e+00 7.39813e-09 6.66818e-08 ----------------------------------------------------------------------------------------------------- 17 H 1 -4.244475602005145e-01 -4.244478506926663e-01 2.90492e-07 1.18058e-06 2 2.263433789249480e-01 2.263433030338926e-01 7.58911e-08 8.59700e-07 3 2.162249455858966e-01 2.162249403976914e-01 5.18821e-09 9.81283e-08 ----------------------------------------------------------------------------------------------------- 18 H 1 -1.407668399118142e+00 -1.407668569222827e+00 1.70105e-07 1.89622e-06 2 -4.833490092090952e-01 -4.833489729280179e-01 3.62811e-08 6.42252e-05 * 3 9.587709065199591e-01 9.587708474737198e-01 5.90462e-08 6.11804e-07 ----------------------------------------------------------------------------------------------------- 19 H 1 -1.690611749873858e-01 -1.690612032976520e-01 2.83103e-08 2.81418e-07 2 -2.578327626235026e-01 -2.578327735349479e-01 1.09114e-08 1.95909e-07 3 1.297084804965175e-01 1.297084604754228e-01 2.00211e-08 1.92504e-08 ----------------------------------------------------------------------------------------------------- 20 H 1 -2.233759095316573e-01 -2.233758892399841e-01 2.02917e-08 2.02222e-07 2 3.395600772978101e+00 3.395600713500677e+00 5.94774e-08 1.50781e-07 3 -4.781580038220554e+00 -4.781580052642989e+00 1.44224e-08 6.83130e-08 ----------------------------------------------------------------------------------------------------- 21 H 1 1.884967935374202e+00 1.884967982445382e+00 4.70712e-08 7.27263e-05 * 2 -2.565574073341507e+00 -2.565574077113926e+00 3.77242e-09 7.47554e-08 3 1.746979978028829e+00 1.746980000039964e+00 2.20111e-08 5.93217e-07 ----------------------------------------------------------------------------------------------------- 22 H 1 4.142935301363477e+00 4.142935298606345e+00 2.75713e-09 2.17043e-08 2 6.373616363574115e+00 6.373616388031099e+00 2.44570e-08 6.49084e-08 3 2.985212225867642e+00 2.985212230859780e+00 4.99214e-09 6.39513e-08 ----------------------------------------------------------------------------------------------------- 23 H 1 -2.287552664962198e+00 -2.287552664493926e+00 4.68272e-10 3.73023e-08 2 -7.545697245285857e-01 -7.545697243125407e-01 2.16045e-10 1.41163e-08 3 -1.164457664770351e+00 -1.164457671023621e+00 6.25327e-09 2.23915e-08 ----------------------------------------------------------------------------------------------------- 24 H 1 -2.710706352656839e-01 -2.710706230430728e-01 1.22226e-08 1.93704e-07 2 4.201911658253357e-01 4.201911696160581e-01 3.79072e-09 1.81411e-07 3 1.209040261480061e+00 1.209040260001881e+00 1.47818e-09 1.32796e-07 ----------------------------------------------------------------------------------------------------- 25 H 1 2.185574426175211e+00 2.185574402821466e+00 2.33537e-08 4.25002e-07 2 -2.968084843126813e+00 -2.968084840955970e+00 2.17084e-09 2.80931e-08 3 9.342530978666964e+00 9.342530888266088e+00 9.04009e-08 8.59318e-08 ----------------------------------------------------------------------------------------------------- 26 H 1 1.482022924650966e+00 1.482023029512539e+00 1.04862e-07 7.07961e-08 2 2.427921710083808e+00 2.427922365775255e+00 6.55691e-07 7.96978e-07 3 -1.203857157807675e+00 -1.203857175981632e+00 1.81740e-08 5.20641e-08 ----------------------------------------------------------------------------------------------------- 27 H 1 -2.989613368408553e+00 -2.989613358974368e+00 9.43419e-09 1.02170e-07 2 -1.338829288299312e+00 -1.338829339007570e+00 5.07083e-08 2.78220e-07 3 -1.764847475008991e+00 -1.764847510112486e+00 3.51035e-08 8.57006e-08 ----------------------------------------------------------------------------------------------------- 28 H 1 -2.526688559217170e-01 -2.526688410741245e-01 1.48476e-08 2.80544e-08 2 3.318109112263637e-01 3.318109071236851e-01 4.10268e-09 4.48150e-08 3 1.425194887702121e-01 1.425194916052818e-01 2.83507e-09 9.28798e-08 ----------------------------------------------------------------------------------------------------- 29 H 1 -2.150275781156992e+00 -2.150275798180849e+00 1.70239e-08 3.23419e-06 * 2 2.175425868693396e+00 2.175425683098710e+00 1.85595e-07 1.21310e-06 3 5.484840483944616e-01 5.484840810229293e-01 3.26285e-08 6.42072e-05 * ----------------------------------------------------------------------------------------------------- 30 H 1 -5.637651293099294e-01 -5.637651304642760e-01 1.15435e-09 2.74490e-08 2 1.306095852794914e-01 1.306095907071839e-01 5.42769e-09 1.51749e-07 3 7.669901240412111e-01 7.669901253593732e-01 1.31816e-09 1.10153e-07 ----------------------------------------------------------------------------------------------------- 31 H 1 -6.887378456969460e-01 -6.887378336414969e-01 1.20554e-08 1.69708e-07 2 -4.939579677941190e+00 -4.939579685418422e+00 7.47723e-09 3.61375e-09 3 -4.691727831180108e+00 -4.691727828960036e+00 2.22007e-09 2.24893e-07 ----------------------------------------------------------------------------------------------------- 32 H 1 7.073638169907412e-01 7.073638135740230e-01 3.41672e-09 7.29134e-08 2 1.199305086444704e-01 1.199305037209501e-01 4.92352e-09 6.22581e-06 * 3 -6.921616901147268e-01 -6.921616819027363e-01 8.21199e-09 5.34262e-08 ----------------------------------------------------------------------------------------------------- * 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 = 8, direction = 1: |F_model - F_numer| error = ----------------------- = 2.46980e-06 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 = O | a0 = 2.8697853088378906 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -1.674255186121957e-01 -1.674256511902589e-01 1.32578e-07 4.28753e-06 2 7.541333487811397e-01 7.541342717305651e-01 9.22949e-07 4.09525e-06 3 -8.520768740901433e-01 -8.520759571681845e-01 9.16922e-07 3.88185e-06 ----------------------------------------------------------------------------------------------------- 2 O 1 -9.248138455130559e-01 -9.248116140528407e-01 2.23146e-06 5.17430e-05 2 -1.646315550852591e+00 -1.646315356037638e+00 1.94815e-07 2.74986e-05 3 -7.994843983905294e-01 -7.994893870714194e-01 4.98868e-06 1.15633e-04 ----------------------------------------------------------------------------------------------------- 3 O 1 -3.503366587863112e+00 -3.503367950865136e+00 1.36300e-06 1.61121e-06 2 -5.612174679415626e+00 -5.612172477491558e+00 2.20192e-06 6.34587e-06 3 -9.075846433439112e-01 -9.075871495987142e-01 2.50625e-06 4.28007e-05 ----------------------------------------------------------------------------------------------------- 4 O 1 -2.533467430378129e+00 -2.533466728734369e+00 7.01644e-07 1.07099e-05 2 -4.821732005891739e+00 -4.821732244181313e+00 2.38290e-07 1.50197e-06 3 -4.310948135970683e-01 -4.310937261400292e-01 1.08746e-06 1.47603e-05 ----------------------------------------------------------------------------------------------------- 5 O 1 6.275732483643549e+00 6.275732771307342e+00 2.87664e-07 9.07241e-06 2 -3.402867869968713e+00 -3.402867174327406e+00 6.95641e-07 3.41844e-06 3 -1.365585488120396e+00 -1.365585775428280e+00 2.87308e-07 3.34004e-05 ----------------------------------------------------------------------------------------------------- 6 O 1 3.317721069460907e+00 3.317721092096188e+00 2.26353e-08 3.63354e-06 2 1.818023103197439e+00 1.818023667716475e+00 5.64519e-07 4.26429e-06 3 -4.348093683220715e-01 -4.348101496947655e-01 7.81373e-07 4.55069e-05 ----------------------------------------------------------------------------------------------------- 7 O 1 -3.135175746104327e+00 -3.135176107082308e+00 3.60978e-07 1.43011e-06 2 -1.495362417270221e+00 -1.495362626211654e+00 2.08941e-07 1.91272e-05 3 -3.276204645126602e+00 -3.276205121306321e+00 4.76180e-07 1.64006e-05 ----------------------------------------------------------------------------------------------------- 8 O 1 -3.010764970528650e+00 -3.010760471332956e+00 4.49920e-06 1.73310e-05 2 -1.964806312802225e+00 -1.964795258849423e+00 1.10540e-05 4.12327e-01 * 3 -1.862692114773872e+00 -1.862669416899642e+00 2.26979e-05 3.99246e-05 ----------------------------------------------------------------------------------------------------- 9 O 1 -2.515383665842625e-01 -2.515380673784707e-01 2.99206e-07 3.43821e-06 2 3.029605127114559e+00 3.029604906193934e+00 2.20921e-07 4.87855e-05 3 -7.465357932521660e-01 -7.465358313250123e-01 3.80728e-08 2.89559e-06 ----------------------------------------------------------------------------------------------------- 10 O 1 -2.233062310502056e+00 -2.233065166585524e+00 2.85608e-06 1.72651e-05 2 1.826815047677758e+00 1.826814585553682e+00 4.62124e-07 2.76857e-05 3 -2.223618850763998e+00 -2.223618666678813e+00 1.84085e-07 6.56142e-06 ----------------------------------------------------------------------------------------------------- 11 O 1 6.436756671425682e-01 6.436484216466987e-01 2.72455e-05 1.80737e-04 * 2 -3.174755844256782e+00 -3.174755029061998e+00 8.15195e-07 6.64493e-06 3 -4.360218691712582e+00 -4.360323681989414e+00 1.04990e-04 3.77327e-04 * ----------------------------------------------------------------------------------------------------- 12 O 1 -4.728638456392341e+00 -4.728638615910703e+00 1.59518e-07 2.28581e-06 2 -4.217621674692019e+00 -4.217621488659672e+00 1.86032e-07 2.52543e-02 * 3 5.718208136730331e+00 5.718209999658612e+00 1.86293e-06 3.80317e-06 ----------------------------------------------------------------------------------------------------- 13 O 1 5.444073417492622e-01 5.444074922439414e-01 1.50495e-07 4.09309e-06 2 1.668627322247429e+00 1.668628806661030e+00 1.48441e-06 1.19799e-05 3 -4.231723504722685e+00 -4.231723106057503e+00 3.98665e-07 4.76673e-03 * ----------------------------------------------------------------------------------------------------- 14 O 1 7.841820789653604e-01 7.841820440632420e-01 3.49021e-08 6.77043e-03 * 2 2.407456660961425e+00 2.407460594871714e+00 3.93391e-06 1.09803e-05 3 -7.136598247132330e-01 -7.136608130993251e-01 9.88386e-07 1.22506e-05 ----------------------------------------------------------------------------------------------------- 15 O 1 6.945013464678349e+00 6.945013833839491e+00 3.69161e-07 4.80318e-05 2 -3.199538337182463e+00 -3.199538245848302e+00 9.13342e-08 1.35811e-05 3 -3.804378782770091e+00 -3.804379819641187e+00 1.03687e-06 2.87918e-05 ----------------------------------------------------------------------------------------------------- 16 O 1 1.913211252750702e+00 1.913211313345755e+00 6.05951e-08 5.14967e-06 2 2.916207356560556e+00 2.916208839963546e+00 1.48340e-06 1.01493e-05 3 -2.987027692755207e+00 -2.987026705278079e+00 9.87477e-07 1.92541e-05 ----------------------------------------------------------------------------------------------------- 17 O 1 -2.423109952398061e-01 -2.423107896747406e-01 2.05565e-07 1.73339e-06 2 -3.960537598347566e-01 -3.960539598876786e-01 2.00053e-07 1.15353e-05 3 -1.541111961226778e+00 -1.541112507095439e+00 5.45869e-07 3.22230e-06 ----------------------------------------------------------------------------------------------------- 18 O 1 -5.567932363508259e+00 -5.567935656698736e+00 3.29319e-06 1.55879e-04 * 2 -1.340168921777368e+00 -1.340169045320397e+00 1.23543e-07 1.70667e-06 3 3.375424122265137e+00 3.375435722984874e+00 1.16007e-05 1.88007e-05 ----------------------------------------------------------------------------------------------------- 19 O 1 1.693796918694508e+00 1.693797811835479e+00 8.93141e-07 1.77879e-06 2 3.035081283988554e-01 3.035079224602928e-01 2.05939e-07 9.00405e-07 3 1.700704345636380e+00 1.700704243041528e+00 1.02595e-07 2.56650e-06 ----------------------------------------------------------------------------------------------------- 20 O 1 2.779683122788997e+00 2.779682839340030e+00 2.83449e-07 1.74054e-06 2 -4.386605554601081e-01 -4.386593782200789e-01 1.17724e-06 2.17111e-06 3 2.237094791425286e+00 2.237094974306711e+00 1.82881e-07 6.94854e-03 * ----------------------------------------------------------------------------------------------------- 21 O 1 1.011805663963920e+00 1.011805822645703e+00 1.58682e-07 6.17169e-06 2 -1.472002858884280e+00 -1.472003668553211e+00 8.09669e-07 1.02340e-05 3 1.778956142075299e+00 1.778957988035752e+00 1.84596e-06 1.09599e-05 ----------------------------------------------------------------------------------------------------- 22 O 1 5.386781908193564e+00 5.386779656041966e+00 2.25215e-06 4.43674e-06 2 2.156924340191904e+00 2.156924012436797e+00 3.27755e-07 5.03206e-05 3 3.081908090399480e+00 3.081909169368863e+00 1.07897e-06 2.08803e-05 ----------------------------------------------------------------------------------------------------- 23 O 1 -2.038487292794537e-01 -2.038512885236113e-01 2.55924e-06 1.84104e-06 2 -5.638835144204334e-02 -5.638764747990034e-02 7.03962e-07 1.26106e-05 3 1.016941252822721e+00 1.016941244806164e+00 8.01656e-09 1.19119e-06 ----------------------------------------------------------------------------------------------------- 24 O 1 1.663028090594778e+00 1.663027538725364e+00 5.51869e-07 3.61641e-06 2 -3.942238260642682e+00 -3.942236490360227e+00 1.77028e-06 2.20769e-05 3 2.790691236858928e+00 2.790691240663841e+00 3.80491e-09 4.60586e-05 ----------------------------------------------------------------------------------------------------- 25 O 1 -8.947145720915143e+00 -8.947144907539048e+00 8.13376e-07 1.78747e-05 2 1.116911793492562e+01 1.116911604962505e+01 1.88530e-06 2.01526e-05 3 -8.310677316537257e+00 -8.310676259602097e+00 1.05694e-06 6.29692e-06 ----------------------------------------------------------------------------------------------------- 26 O 1 3.204512798541599e+00 3.204513021510732e+00 2.22969e-07 2.69891e-05 2 4.744822455317935e+00 4.744822302654856e+00 1.52663e-07 8.10502e-05 3 2.054312071203999e+00 2.054312300141206e+00 2.28937e-07 1.01168e-05 ----------------------------------------------------------------------------------------------------- 27 O 1 -4.394056135102113e+00 -4.394058871670191e+00 2.73657e-06 1.12163e-05 2 1.041526455172184e+00 1.041526454716799e+00 4.55385e-10 4.39463e-06 3 5.372204360433532e+00 5.372206554002377e+00 2.19357e-06 4.71926e-06 ----------------------------------------------------------------------------------------------------- 28 O 1 7.799456806626857e-01 7.799455468696279e-01 1.33793e-07 1.71412e-06 2 -5.835681719963721e-01 -5.835677076318756e-01 4.64364e-07 1.66401e-06 3 1.960695180347892e+00 1.960694519558963e+00 6.60789e-07 9.12127e-07 ----------------------------------------------------------------------------------------------------- 29 O 1 -2.503908787256619e+00 -2.503917144686295e+00 8.35743e-06 3.10064e-04 * 2 -3.158525577287439e+00 -3.158529187587910e+00 3.61030e-06 7.10263e-05 3 3.982183592432329e+00 3.982187849197897e+00 4.25677e-06 1.51344e-04 * ----------------------------------------------------------------------------------------------------- 30 O 1 1.154633226425655e+00 1.154632603682213e+00 6.22743e-07 4.82764e-06 2 1.584866953771650e+00 1.584867747724177e+00 7.93953e-07 3.96023e-05 3 3.178082578629783e+00 3.178085531661947e+00 2.95303e-06 1.34424e-05 ----------------------------------------------------------------------------------------------------- 31 O 1 2.279525309895853e+00 2.279521694827623e+00 3.61507e-06 6.86479e-05 2 5.667807917146748e-01 5.667833176429341e-01 2.52593e-06 4.48986e-03 * 3 -1.659729197145058e+00 -1.659734216294983e+00 5.01915e-06 5.77900e-05 ----------------------------------------------------------------------------------------------------- 32 O 1 1.969799885627261e+00 1.969798515529370e+00 1.37010e-06 5.85041e-06 2 4.934366123624321e+00 4.934386254693472e+00 2.01311e-05 1.03004e-04 3 2.260808060102555e+00 2.260809324627424e+00 1.26452e-06 2.50705e-05 ----------------------------------------------------------------------------------------------------- * 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 = 23, direction = 1: |F_model - F_numer| error = ----------------------- = 1.25545e-05 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 = Fe H O | a0 = 3.4178653319278984 | (Configuration in file "config-FeHO.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 2.158751875385530e+00 2.159057722161573e+00 3.05847e-04 7.10091e-04 2 1.247094729674669e+00 1.246916500829896e+00 1.78229e-04 1.65322e-03 3 1.170749673230471e+00 1.170919756035895e+00 1.70083e-04 7.33510e-05 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -1.420637252477178e+00 -1.420263664031903e+00 3.73588e-04 1.46204e-04 2 -2.115840786089830e-01 -2.116184918936059e-01 3.44133e-05 1.30447e-03 3 -3.970995196668132e-01 -3.973076235879993e-01 2.08104e-04 5.85993e-06 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -3.984727109927966e+00 -3.984388337870890e+00 3.38772e-04 6.44353e-03 * 2 1.177784789844313e+00 1.178028664921990e+00 2.43875e-04 5.45580e-05 3 8.013519698988392e-01 8.013510965244746e-01 8.73374e-07 3.42867e-05 ----------------------------------------------------------------------------------------------------- 4 H 1 7.901518091870727e-01 7.901815629942365e-01 2.97538e-05 1.36817e-03 2 1.581988142562103e+00 1.581995319862178e+00 7.17730e-06 9.07048e-04 3 -1.441154415407252e+00 -1.441168547039827e+00 1.41316e-05 1.66860e-04 ----------------------------------------------------------------------------------------------------- 5 Fe 1 3.712532995641935e+00 3.712516138121992e+00 1.68575e-05 4.28272e-04 2 3.016955127315029e+00 3.017242095955186e+00 2.86969e-04 9.36965e-05 3 2.347430542721157e+00 2.347419079256438e+00 1.14635e-05 2.83393e-05 ----------------------------------------------------------------------------------------------------- 6 H 1 -1.581358490175203e+00 -1.581525730623051e+00 1.67240e-04 1.61167e-05 2 -1.294581021162447e+00 -1.294616932156258e+00 3.59110e-05 1.61307e-03 3 2.034557778603751e-01 2.034119274274368e-01 4.38504e-05 2.97456e-03 ----------------------------------------------------------------------------------------------------- 7 H 1 -1.935244360380763e+00 -1.935319837293909e+00 7.54769e-05 6.51980e-05 2 4.690365128476014e-02 4.689021076905825e-02 1.34405e-05 1.00885e-03 3 -5.393837438052491e-01 -5.393798978665070e-01 3.84594e-06 2.38475e-05 ----------------------------------------------------------------------------------------------------- 8 O 1 -1.515518657493881e+00 -1.515476303755654e+00 4.23537e-05 7.79138e-04 2 -4.921656831012593e+00 -4.923864255172239e+00 2.20742e-03 1.99329e-04 3 -6.160602983693789e-02 -6.139260650466684e-02 2.13423e-04 4.68303e-04 ----------------------------------------------------------------------------------------------------- 9 Fe 1 2.047933553520997e+00 2.047940214846157e+00 6.66133e-06 2.62501e-05 2 -5.919258784472217e-01 -5.918906159602311e-01 3.52625e-05 5.78502e-05 3 2.687261896947323e+00 2.687290881207067e+00 2.89843e-05 1.29119e-05 ----------------------------------------------------------------------------------------------------- 10 Fe 1 5.529325689786729e-02 5.526824082952402e-02 2.50161e-05 2.75537e-04 2 -2.894709665269068e+00 -2.894775590011013e+00 6.59247e-05 4.38485e-06 3 1.616921337620313e+00 1.616877022521746e+00 4.43151e-05 1.36482e-04 ----------------------------------------------------------------------------------------------------- 11 Fe 1 1.868018920841154e+00 1.869619749783661e+00 1.60083e-03 3.15284e-04 2 -1.727090730942475e+00 -1.727818531076802e+00 7.27800e-04 7.13937e-06 3 -4.703745804010931e-01 -4.703736943215772e-01 8.86080e-07 8.09038e-05 ----------------------------------------------------------------------------------------------------- 12 Fe 1 9.983475021735735e-02 9.983699071622365e-02 2.24050e-06 3.82211e-04 2 1.588793039907715e+00 1.588941986327092e+00 1.48946e-04 2.56956e-03 3 -3.183653205133679e+00 -3.183687304454510e+00 3.40993e-05 6.99942e-05 ----------------------------------------------------------------------------------------------------- 13 O 1 -2.507409180886102e+00 -2.508922402109119e+00 1.51322e-03 6.05803e-04 2 1.769110522042037e+00 1.769127693331265e+00 1.71713e-05 4.73932e-05 3 -1.131565154646659e+00 -1.132062393006741e+00 4.97238e-04 5.54878e-04 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -2.140391852969616e+00 -2.140507381941382e+00 1.15529e-04 2.61995e-03 2 -2.536586532072110e+00 -2.536990192324567e+00 4.03660e-04 1.37203e-03 3 2.730954273485898e+00 2.730999070786830e+00 4.47973e-05 2.51154e-03 ----------------------------------------------------------------------------------------------------- 15 O 1 1.380186860956184e+00 1.381006878028694e+00 8.20017e-04 4.23298e-05 2 3.245603825930363e+00 3.246242437369014e+00 6.38611e-04 3.83604e-04 3 -1.569396703126727e+00 -1.569317360936837e+00 7.93422e-05 9.34896e-05 ----------------------------------------------------------------------------------------------------- 16 H 1 5.910343718736724e-01 5.910341049939621e-01 2.66880e-07 1.41605e-04 2 -4.486199026675645e-02 -4.481896659306435e-02 4.30237e-05 3.45144e-05 3 -1.086522338727669e+00 -1.086505112086566e+00 1.72266e-05 6.72540e-05 ----------------------------------------------------------------------------------------------------- 17 O 1 1.509456933567970e+00 1.509818463472782e+00 3.61530e-04 5.64976e-05 2 1.835309946237711e-01 1.836583007608766e-01 1.27306e-04 2.30334e-03 3 -1.927954033613265e+00 -1.927964051601494e+00 1.00180e-05 1.05102e-04 ----------------------------------------------------------------------------------------------------- 18 H 1 -2.461032953948949e-01 -2.460909847121489e-01 1.23107e-05 1.19044e-03 2 -1.358605990345990e-01 -1.359873871266173e-01 1.26788e-04 3.10724e-06 3 -3.587501605724081e-01 -3.586973208559514e-01 5.28397e-05 1.55195e-05 ----------------------------------------------------------------------------------------------------- 19 O 1 1.658401578659368e+00 1.658654328263250e+00 2.52750e-04 7.23138e-05 2 -6.232736659331984e-01 -6.232609979796675e-01 1.26680e-05 6.86811e-05 3 -1.148074837521318e+00 -1.148260387008231e+00 1.85549e-04 9.01304e-04 ----------------------------------------------------------------------------------------------------- 20 H 1 -4.407164268368021e-02 -4.411028908493769e-02 3.86464e-05 7.85243e-06 2 7.403685875506202e-01 7.404467368653690e-01 7.81493e-05 6.09748e-04 3 -1.055307029307296e+00 -1.055239053365330e+00 6.79759e-05 3.67055e-06 ----------------------------------------------------------------------------------------------------- 21 Fe 1 1.249977522456944e+00 1.250043524250044e+00 6.60018e-05 4.10092e-04 2 5.050705288102951e+00 5.051405657689501e+00 7.00370e-04 3.57113e-05 3 2.830522216509090e+00 2.830924176611176e+00 4.01960e-04 1.96485e-04 ----------------------------------------------------------------------------------------------------- 22 H 1 -1.153378190246811e+00 -1.154252759058969e+00 8.74569e-04 1.71387e-04 2 -3.758047599326151e-01 -3.761186768722893e-01 3.13917e-04 1.75559e-03 3 -3.751427907265945e-01 -3.752946475034516e-01 1.51857e-04 4.71756e-04 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.049881570685329e+00 -1.049877595879475e+00 3.97481e-06 1.08355e-03 2 -1.284086214596113e-01 -1.284790335331341e-01 7.04121e-05 2.73225e-04 3 -7.848025154005248e-01 -7.848357430560777e-01 3.32277e-05 5.26986e-05 ----------------------------------------------------------------------------------------------------- 24 O 1 5.183564078410690e-01 5.182903835642024e-01 6.60243e-05 5.19178e-04 2 -1.985744972936385e+00 -1.985727657910663e+00 1.73150e-05 6.36312e-05 3 -1.170213517388251e+00 -1.170207702545709e+00 5.81484e-06 5.93973e-04 ----------------------------------------------------------------------------------------------------- 25 Fe 1 6.553232974671263e-01 6.549759603564511e-01 3.47337e-04 8.80987e-06 2 -3.700926041047758e+00 -3.700874472710938e+00 5.15683e-05 1.17300e-04 3 4.673852443583657e+00 4.673806710774952e+00 4.57328e-05 7.53098e-04 ----------------------------------------------------------------------------------------------------- 26 Fe 1 1.893228852376599e+00 1.892768273310352e+00 4.60579e-04 1.82285e-03 2 4.512205419701117e-01 4.512748475444525e-01 5.43056e-05 4.13109e-05 3 3.655729743995186e+00 3.655638013813467e+00 9.17302e-05 1.17545e-03 ----------------------------------------------------------------------------------------------------- 27 H 1 -4.043204942537372e-01 -4.044326406675552e-01 1.12146e-04 3.61239e-04 2 4.877488149531634e-01 4.877339495496275e-01 1.48654e-05 1.46681e-03 3 -9.562172137829507e-01 -9.561901432331619e-01 2.70705e-05 2.74194e-03 ----------------------------------------------------------------------------------------------------- 28 O 1 1.058210729011553e+00 1.058254930893064e+00 4.42019e-05 4.06142e-04 2 -1.305853386283194e+00 -1.306286188149778e+00 4.32802e-04 2.04013e-03 3 -3.264082768725487e+00 -3.264330812869388e+00 2.48044e-04 3.18685e-04 ----------------------------------------------------------------------------------------------------- 29 O 1 -1.870924247601556e+00 -1.871617627132153e+00 6.93380e-04 9.97734e-04 2 1.504446129357653e+00 1.504783299319706e+00 3.37170e-04 1.16625e-03 3 -9.586915313793015e-01 -9.589256270912111e-01 2.34096e-04 3.80245e-04 ----------------------------------------------------------------------------------------------------- 30 H 1 -2.275301905611854e-01 -2.277641544246206e-01 2.33964e-04 1.19779e-05 2 -3.438497870656236e-01 -3.439966458945689e-01 1.46859e-04 1.23403e-04 3 -6.288005555651824e-02 -6.290520639695167e-02 2.51508e-05 2.96487e-05 ----------------------------------------------------------------------------------------------------- 31 H 1 -4.478952732217505e-01 -4.479218133674887e-01 2.65401e-05 3.74421e-04 2 -6.793557762932416e-02 -6.794230396570589e-02 6.72634e-06 7.33224e-04 3 -2.638820161782858e-02 -2.639628551619488e-02 8.08390e-06 9.48896e-05 ----------------------------------------------------------------------------------------------------- 32 O 1 -7.173019069427483e-01 -7.172700374312125e-01 3.18695e-05 1.18178e-03 2 7.983999539847026e-01 7.984848154271332e-01 8.48614e-05 7.77183e-06 3 -7.489695295084905e-01 -7.487666471443786e-01 2.02882e-04 1.87010e-03 ----------------------------------------------------------------------------------------------------- * 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 = 8, direction = 3: |F_model - F_numer| error = ----------------------- = 3.47637e-03 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.47637e-03 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: D Comment: The letter grade D was assigned because the normalized error in the computation was 3.47637e-03 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.