!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_VailheFarkas_1997_CoAl__MO_284963179498_005 Supported species : Al Co 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 = Al | a0 = 4.0496969223 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 8.407642718784435e-01 8.407642717565915e-01 1.21852e-10 1.59949e-09 2 1.774825140276841e-02 1.774825142264752e-02 1.98791e-11 2.92587e-09 3 2.539562294363828e-02 2.539562291156535e-02 3.20729e-11 1.33384e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 -4.591289074360835e-01 -4.591289075764749e-01 1.40391e-10 2.47153e-09 2 3.882520830848818e-01 3.882520829623238e-01 1.22558e-10 5.27254e-09 3 7.650736572597088e-01 7.650736572330550e-01 2.66538e-11 1.02376e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.314989942968738e-01 1.314989951050577e-01 8.08184e-10 1.61512e-08 2 4.133539096994307e-01 4.133539096446663e-01 5.47644e-11 1.67484e-09 3 -3.259348779515348e-01 -3.259348784428202e-01 4.91285e-10 5.42251e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 7.387724201742228e-01 7.387724234198555e-01 3.24563e-09 1.69310e-08 2 7.684470745365445e-01 7.684470751970975e-01 6.60553e-10 2.21421e-09 3 6.862231834145364e-01 6.862231825802985e-01 8.34238e-10 2.43315e-08 * ----------------------------------------------------------------------------------------------------- 5 Al 1 2.513823497036746e-01 2.513823502423265e-01 5.38652e-10 6.74634e-08 * 2 4.455772919304940e-01 4.455772918286758e-01 1.01818e-10 1.33723e-09 3 7.434122792745360e-01 7.434122794740103e-01 1.99474e-10 1.10279e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -8.650752720357582e-01 -8.650752722503634e-01 2.14605e-10 1.83164e-09 2 2.102655238103027e-01 2.102655243907780e-01 5.80475e-10 1.85550e-09 3 8.008990142132528e-01 8.008990138812194e-01 3.32033e-10 3.72099e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 -4.214867028081724e-02 -4.214867021071857e-02 7.00987e-11 1.11158e-09 2 -1.614781155455550e+00 -1.614781155963279e+00 5.07729e-10 1.72996e-09 3 -2.286386642615790e+00 -2.286386642798207e+00 1.82417e-10 4.61790e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -2.118356574781497e+00 -2.118356574315978e+00 4.65519e-10 7.92140e-09 2 -1.481728943728174e+00 -1.481728944315791e+00 5.87617e-10 2.23465e-09 3 -6.973170086700160e-01 -6.973170088349524e-01 1.64936e-10 1.00719e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 2.186848131405356e-01 2.186848129247645e-01 2.15771e-10 2.16990e-09 2 -2.816601233017110e-01 -2.816601234641468e-01 1.62436e-10 9.22852e-09 3 4.518832041350934e-01 4.518832040354738e-01 9.96195e-11 3.34577e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 -1.784676231189135e-01 -1.784676230154569e-01 1.03457e-10 1.88293e-08 2 -3.654133789051054e-01 -3.654133792804278e-01 3.75322e-10 9.84960e-10 3 4.147300288542169e-01 4.147300271257801e-01 1.72844e-09 2.56757e-09 ----------------------------------------------------------------------------------------------------- 11 Al 1 -2.165868680788337e-01 -2.165868679142145e-01 1.64619e-10 6.37906e-10 2 -6.791436168318886e-01 -6.791436155540831e-01 1.27781e-09 4.89764e-09 3 2.806924900732533e-01 2.806924883585341e-01 1.71472e-09 6.38170e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 5.414252270057408e-01 5.414252267877769e-01 2.17964e-10 1.37763e-08 2 6.143598623696074e-01 6.143598627507253e-01 3.81118e-10 3.64663e-09 3 -1.168253392824548e+00 -1.168253392313638e+00 5.10910e-10 3.35141e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -5.335315499389186e-01 -5.335315494859794e-01 4.52939e-10 1.27508e-08 2 -7.495775340977511e-01 -7.495775339377903e-01 1.59961e-10 4.45709e-09 3 -2.317197745105809e+00 -2.317197745039226e+00 6.65832e-11 5.76771e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 -6.231345325431855e-01 -6.231345329065040e-01 3.63318e-10 4.41301e-09 2 -5.343546189361270e-01 -5.343546188896444e-01 4.64826e-11 7.20585e-09 3 6.591669898802910e-01 6.591669899085399e-01 2.82490e-11 9.44986e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.497430979522986e+00 2.497430979989695e+00 4.66708e-10 2.03144e-08 2 9.296106111272140e-01 9.296106110519546e-01 7.52594e-11 2.63291e-09 3 6.772665710044072e-01 6.772665709706975e-01 3.37097e-11 5.26370e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 4.086169852503695e-01 4.086169840359837e-01 1.21439e-09 1.60735e-08 2 1.275026529052974e+00 1.275026528151990e+00 9.00984e-10 9.38465e-09 3 5.491730187284750e-01 5.491730195058270e-01 7.77352e-10 5.23914e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 4.835659928393014e-01 4.835659924437805e-01 3.95521e-10 3.24653e-09 2 5.770240838280715e-01 5.770240834584277e-01 3.69644e-10 1.92124e-09 3 -1.580663683711756e-01 -1.580663693114517e-01 9.40276e-10 1.03228e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.827687166395807e-01 2.827687144485658e-01 2.19101e-09 1.56981e-09 2 3.996256520322847e-01 3.996256504736291e-01 1.55866e-09 8.62720e-09 3 3.190144212169904e-01 3.190144259272085e-01 4.71022e-09 2.70606e-08 * ----------------------------------------------------------------------------------------------------- 19 Al 1 2.181714477508032e-01 2.181714477568731e-01 6.06989e-12 1.91743e-09 2 7.941544722824490e-01 7.941544722772340e-01 5.21494e-12 1.00588e-09 3 -5.722670556848918e-01 -5.722670554228982e-01 2.61994e-10 1.12638e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 8.864286043243886e-01 8.864286043713808e-01 4.69922e-11 7.88533e-10 2 7.665680284590423e-02 7.665680299275070e-02 1.46846e-10 1.73345e-09 3 -8.285222933089335e-01 -8.285222931574907e-01 1.51443e-10 1.30766e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.078914227548352e+00 -1.078914227638901e+00 9.05489e-11 7.19671e-10 2 7.991008321965182e-02 7.991008020552122e-02 3.01413e-09 5.15905e-09 3 5.669085699751157e-01 5.669085699498809e-01 2.52348e-11 1.01625e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 7.363760399257304e-01 7.363760402662071e-01 3.40477e-10 6.31815e-09 2 2.107907059329969e+00 2.107907059505506e+00 1.75537e-10 2.80380e-09 3 2.502135739211824e+00 2.502135739325356e+00 1.13532e-10 1.14444e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 -8.135092751822445e-01 -8.135092752710873e-01 8.88428e-11 2.45243e-10 2 6.375137909294394e-01 6.375137919297227e-01 1.00028e-09 5.56297e-09 3 -6.482193839529774e-01 -6.482193840098645e-01 5.68871e-11 1.19148e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 1.298165553577250e-02 1.298165545870162e-02 7.70709e-11 2.35399e-09 2 9.469645841476670e-02 9.469646072338199e-02 2.30862e-09 2.46250e-08 * 3 -9.507157867698995e-01 -9.507157863009308e-01 4.68969e-10 3.54675e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.889070188335245e-01 -3.889070186202661e-01 2.13258e-10 1.57593e-09 2 -1.654586327197697e+00 -1.654586326466069e+00 7.31629e-10 7.18637e-09 3 1.483137340580671e+00 1.483137340489834e+00 9.08376e-11 3.32999e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -2.411582693567410e-01 -2.411582699738132e-01 6.17072e-10 4.24731e-09 2 6.905169124764411e-01 6.905169129241675e-01 4.47726e-10 9.66456e-10 3 -5.073050745623240e-01 -5.073050745873684e-01 2.50444e-11 2.23840e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.298580119882691e+00 1.298580119950369e+00 6.76788e-11 2.66135e-10 2 -2.033386256260848e+00 -2.033386255753073e+00 5.07776e-10 1.44498e-08 3 7.826372240069522e-02 7.826372409738068e-02 1.69669e-09 3.15490e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -6.293156371493107e-01 -6.293156371856132e-01 3.63025e-11 7.26160e-09 2 6.477172819279106e-01 6.477172814683330e-01 4.59578e-10 4.77645e-09 3 -5.870986295708689e-01 -5.870986294654340e-01 1.05435e-10 3.58474e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 -3.970635778882779e-01 -3.970635793895785e-01 1.50130e-09 2.31424e-08 * 2 -2.889508696880364e-01 -2.889508699045768e-01 2.16540e-10 7.77175e-09 3 8.903319339740207e-01 8.903319350446546e-01 1.07063e-09 3.64746e-08 * ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.878809902924681e-01 -7.878809923401474e-01 2.04768e-09 7.51578e-09 2 -5.178139894264352e-01 -5.178139913791522e-01 1.95272e-09 2.34097e-09 3 -1.481686804826295e-01 -1.481686802664430e-01 2.16186e-10 1.84410e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 -4.883821891137700e-01 -4.883821889883661e-01 1.25404e-10 2.89783e-10 2 -3.318398494479541e-01 -3.318398491873399e-01 2.60614e-10 3.10687e-09 3 -2.674821995375401e-01 -2.674821997927152e-01 2.55175e-10 1.46845e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 3.141125657075801e-01 3.141125652949913e-01 4.12589e-10 1.18009e-09 2 -6.351270710238275e-01 -6.351270705859705e-01 4.37857e-10 7.93327e-10 3 -4.307726477317879e-01 -4.307726543040347e-01 6.57225e-09 7.77077e-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 dicontinuities. Maximum error obtained for particle = 21, direction = 2: |F_model - F_numer| error = ----------------------- = 3.77190e-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 = Co | a0 = 3.5422668457 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 4.741811485585703e-01 4.741811484779053e-01 8.06650e-11 9.45219e-10 2 5.982953660671020e-01 5.982953656364853e-01 4.30617e-10 4.30426e-09 3 9.087574921185584e-01 9.087574920286035e-01 8.99549e-11 2.09623e-09 ----------------------------------------------------------------------------------------------------- 2 Co 1 1.047815993655940e+00 1.047815993644329e+00 1.16116e-11 3.22893e-11 2 1.542685690806365e+00 1.542685690780093e+00 2.62725e-11 2.19954e-09 3 -9.348687722515213e-01 -9.348687722930310e-01 4.15097e-11 3.90326e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 -1.374823383756613e+00 -1.374823383814933e+00 5.83202e-11 3.83546e-09 2 -1.111986491348445e+00 -1.111986491133395e+00 2.15049e-10 2.85742e-07 * 3 9.994957039908846e-01 9.994957041937729e-01 2.02888e-10 7.08765e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 -1.563284250037314e+00 -1.563284249767176e+00 2.70137e-10 4.26244e-09 2 -1.531374327405980e+00 -1.531374327570898e+00 1.64918e-10 1.85271e-09 3 5.574890182525583e-01 5.574890187082536e-01 4.55695e-10 1.24677e-09 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.519834597218944e-01 -1.519834588544599e-01 8.67434e-10 3.38365e-09 2 -1.070582844805716e-01 -1.070582840800742e-01 4.00497e-10 5.19708e-09 3 -1.161316802127750e+00 -1.161316802520312e+00 3.92562e-10 1.71355e-09 ----------------------------------------------------------------------------------------------------- 6 Co 1 -3.604829496312060e-01 -3.604829497339129e-01 1.02707e-10 6.46510e-09 2 6.128751583701794e-01 6.128751585150615e-01 1.44882e-10 3.77433e-09 3 5.015941658349554e-01 5.015941653367181e-01 4.98237e-10 6.39365e-09 ----------------------------------------------------------------------------------------------------- 7 Co 1 -1.616188725561467e-01 -1.616188723615534e-01 1.94593e-10 3.55527e-09 2 9.080012388917644e-01 9.080012389214044e-01 2.96400e-11 1.17547e-09 3 1.070381371520494e+00 1.070381371630800e+00 1.10306e-10 6.12692e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 1.112367820065220e-01 1.112367821278585e-01 1.21336e-10 2.85637e-09 2 8.851732348623461e-01 8.851732349829712e-01 1.20625e-10 1.73853e-08 3 1.241056457881397e+00 1.241056457960282e+00 7.88847e-11 4.64097e-09 ----------------------------------------------------------------------------------------------------- 9 Co 1 8.915919656473306e-01 8.915919641603287e-01 1.48700e-09 2.96515e-08 * 2 8.580585931711949e-01 8.580585926141255e-01 5.57069e-10 8.55001e-10 3 6.682511662020482e-01 6.682511637469775e-01 2.45507e-09 5.02851e-09 ----------------------------------------------------------------------------------------------------- 10 Co 1 -5.101716685702729e-01 -5.101716687524642e-01 1.82191e-10 6.21916e-09 2 -5.731873958412641e-01 -5.731873968264651e-01 9.85201e-10 2.01935e-09 3 1.529217080454077e+00 1.529217080470315e+00 1.62383e-11 4.48455e-09 ----------------------------------------------------------------------------------------------------- 11 Co 1 8.501607708633170e-01 8.501607717477098e-01 8.84393e-10 3.79565e-09 2 2.290641230356361e+00 2.290641229488108e+00 8.68253e-10 2.10432e-09 3 -7.499305092202139e-01 -7.499305080916372e-01 1.12858e-09 4.78856e-09 ----------------------------------------------------------------------------------------------------- 12 Co 1 1.739348112224657e+00 1.739348114257224e+00 2.03257e-09 8.24480e-09 2 -2.081429937143582e+00 -2.081429937374215e+00 2.30632e-10 5.45407e-10 3 3.595209754867870e-01 3.595209760029855e-01 5.16199e-10 1.22010e-08 ----------------------------------------------------------------------------------------------------- 13 Co 1 5.282514717160040e-01 5.282514738380528e-01 2.12205e-09 1.75644e-09 2 -5.787824911124244e-01 -5.787824912258832e-01 1.13459e-10 1.93297e-08 3 1.627038667933989e+00 1.627038670659642e+00 2.72565e-09 1.40466e-08 ----------------------------------------------------------------------------------------------------- 14 Co 1 -9.225611409638083e-01 -9.225611413597522e-01 3.95944e-10 2.35742e-09 2 -7.562141470866212e-01 -7.562141475330826e-01 4.46461e-10 1.64503e-09 3 4.906910248802597e-01 4.906910251460702e-01 2.65810e-10 3.26129e-09 ----------------------------------------------------------------------------------------------------- 15 Co 1 -1.104781618519789e+00 -1.104781619100418e+00 5.80628e-10 6.62330e-09 2 -1.351254212727049e+00 -1.351254212412006e+00 3.15043e-10 2.24063e-08 3 1.075346771895605e-01 1.075346776777039e-01 4.88143e-10 4.95160e-09 ----------------------------------------------------------------------------------------------------- 16 Co 1 -1.438659060471145e+00 -1.438659061218937e+00 7.47792e-10 1.03846e-08 2 -2.702466129628330e-01 -2.702466131711171e-01 2.08284e-10 5.57908e-09 3 -6.662897136027961e-01 -6.662897132859553e-01 3.16841e-10 1.40695e-09 ----------------------------------------------------------------------------------------------------- 17 Co 1 7.808442779998768e-01 7.808442788484652e-01 8.48588e-10 1.80387e-08 2 7.273024049221891e-01 7.273024045366273e-01 3.85562e-10 1.99741e-09 3 1.168737081617487e-01 1.168737083970849e-01 2.35336e-10 3.68361e-09 ----------------------------------------------------------------------------------------------------- 18 Co 1 1.955891690859360e-01 1.955891703194818e-01 1.23355e-09 1.56140e-08 2 9.113054362050967e-01 9.113054276782122e-01 8.52688e-09 4.96737e-09 3 1.624049361899053e+00 1.624049363768329e+00 1.86928e-09 1.11128e-08 ----------------------------------------------------------------------------------------------------- 19 Co 1 -7.151924902707651e-01 -7.151924888555500e-01 1.41522e-09 3.46637e-08 * 2 1.510075664069965e+00 1.510075664465167e+00 3.95201e-10 6.93580e-09 3 -6.765381410518135e-01 -6.765381409180165e-01 1.33797e-10 7.21328e-09 ----------------------------------------------------------------------------------------------------- 20 Co 1 1.249135001541278e-01 1.249135003602815e-01 2.06154e-10 3.68172e-09 2 -1.227781381408821e+00 -1.227781380830402e+00 5.78419e-10 1.68787e-08 3 -1.038908130399887e+00 -1.038908129246815e+00 1.15307e-09 2.05315e-09 ----------------------------------------------------------------------------------------------------- 21 Co 1 1.964590436714949e+00 1.964590436594678e+00 1.20271e-10 1.77136e-09 2 -4.007456084982445e-02 -4.007456018429027e-02 6.65534e-10 6.35587e-09 3 -7.005918035832448e-01 -7.005918043694764e-01 7.86232e-10 1.25460e-08 ----------------------------------------------------------------------------------------------------- 22 Co 1 -5.265895690699308e-01 -5.265895696437939e-01 5.73863e-10 6.42069e-09 2 2.715593428077372e-01 2.715593428035307e-01 4.20652e-12 3.15592e-09 3 -1.103241449465746e+00 -1.103241450631033e+00 1.16529e-09 1.75187e-08 ----------------------------------------------------------------------------------------------------- 23 Co 1 -1.146771849875545e+00 -1.146771849855403e+00 2.01419e-11 1.68230e-09 2 6.380210415690670e-01 6.380210415621844e-01 6.88261e-12 2.61684e-09 3 -6.718043459411798e-01 -6.718043466510478e-01 7.09868e-10 1.08752e-09 ----------------------------------------------------------------------------------------------------- 24 Co 1 -4.032234403711886e-01 -4.032234413346444e-01 9.63456e-10 1.33172e-07 * 2 -1.528412516328635e+00 -1.528412518649990e+00 2.32136e-09 8.07534e-09 3 1.047104351263078e+00 1.047104351236213e+00 2.68650e-11 1.16608e-09 ----------------------------------------------------------------------------------------------------- 25 Co 1 7.018513528980238e-01 7.018513496441308e-01 3.25389e-09 1.45912e-08 2 6.270006757624677e-01 6.270006881770490e-01 1.24146e-08 1.15310e-08 3 -1.246263048336061e+00 -1.246263048033033e+00 3.03028e-10 4.20485e-09 ----------------------------------------------------------------------------------------------------- 26 Co 1 -9.209467682670373e-01 -9.209467677465726e-01 5.20465e-10 1.90337e-08 2 -3.098268982397794e-01 -3.098268980084841e-01 2.31295e-10 3.27965e-09 3 -7.121459514401687e-01 -7.121459515049753e-01 6.48066e-11 3.97737e-09 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.011255864209867e+00 1.011255863905185e+00 3.04682e-10 2.88855e-08 * 2 1.333224176380878e+00 1.333224177710383e+00 1.32951e-09 2.12265e-08 3 -4.410398043559957e-02 -4.410398173554995e-02 1.29995e-09 1.37320e-08 ----------------------------------------------------------------------------------------------------- 28 Co 1 9.581117618573247e-01 9.581117611730930e-01 6.84232e-10 3.21468e-09 2 -1.193002694854909e+00 -1.193002696277699e+00 1.42279e-09 5.09518e-09 3 -1.178701795684849e+00 -1.178701794875831e+00 8.09018e-10 1.34633e-09 ----------------------------------------------------------------------------------------------------- 29 Co 1 -1.276397041411440e+00 -1.276397042111687e+00 7.00247e-10 8.22038e-09 2 -2.269095096475072e+00 -2.269095090527518e+00 5.94755e-09 8.65423e-10 3 -3.571762069445044e+00 -3.571762071526431e+00 2.08139e-09 4.80534e-09 ----------------------------------------------------------------------------------------------------- 30 Co 1 1.192285232228820e+00 1.192285232669446e+00 4.40627e-10 5.66118e-09 2 1.260890401764144e+00 1.260890401315888e+00 4.48256e-10 3.18121e-09 3 -1.424337514151203e+00 -1.424337515047411e+00 8.96208e-10 5.32483e-09 ----------------------------------------------------------------------------------------------------- 31 Co 1 1.200987290739995e+00 1.200987291472892e+00 7.32897e-10 2.38821e-09 2 -1.892961551175200e+00 -1.892961550896560e+00 2.78640e-10 6.56420e-10 3 1.203210669414571e+00 1.203210669525862e+00 1.11291e-10 5.37177e-09 ----------------------------------------------------------------------------------------------------- 32 Co 1 -1.195527567067164e+00 -1.195527567248932e+00 1.81767e-10 1.32443e-09 2 1.847578943434153e+00 1.847578935449938e+00 7.98421e-09 1.84688e-08 3 1.828538134653058e+00 1.828538135299993e+00 6.46935e-10 1.66161e-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 dicontinuities. Maximum error obtained for particle = 27, direction = 3: |F_model - F_numer| error = ----------------------- = 2.94747e-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. MIXED STRUCTURE -- Species = Al Co | a0 = 3.56926687177 | (Configuration in file "config-AlCo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 7.342011350309294e-01 7.342011351812991e-01 1.50370e-10 1.01891e-09 2 8.980502363191473e-01 8.980502363088584e-01 1.02889e-11 1.26010e-09 3 1.088883552200366e+00 1.088883552120893e+00 7.94738e-11 1.18298e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -1.344466278064411e+00 -1.344466278960239e+00 8.95828e-10 8.71711e-09 2 1.236967986989815e-04 1.236960466978891e-04 7.52001e-10 6.20231e-09 3 -2.150362419216047e+00 -2.150362420206477e+00 9.90430e-10 6.05491e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 -3.386034311718405e+00 -3.386034311194750e+00 5.23654e-10 7.44758e-09 2 -5.158460674913301e+00 -5.158460675524438e+00 6.11137e-10 2.61791e-09 3 -5.735803926417512e+00 -5.735803927973288e+00 1.55578e-09 3.04077e-09 ----------------------------------------------------------------------------------------------------- 4 Co 1 2.813798847177353e-01 2.813798844555379e-01 2.62197e-10 4.83719e-09 2 -8.056255642896532e-01 -8.056255646477963e-01 3.58143e-10 3.12967e-09 3 1.088524977081757e+00 1.088524976940153e+00 1.41604e-10 5.02171e-09 ----------------------------------------------------------------------------------------------------- 5 Co 1 5.172578440386338e-01 5.172578437216957e-01 3.16938e-10 5.70957e-09 2 9.156388774652766e-01 9.156388769982725e-01 4.67004e-10 3.22839e-09 3 1.228728446741688e+00 1.228728446636058e+00 1.05631e-10 3.36088e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -4.289013356008018e-01 -4.289013356161502e-01 1.53484e-11 1.70603e-09 2 -3.067771946314874e-01 -3.067771951051521e-01 4.73665e-10 1.16802e-08 3 -3.885824811173981e-01 -3.885824811290378e-01 1.16397e-11 3.04381e-09 ----------------------------------------------------------------------------------------------------- 7 Co 1 -8.132852904536348e-01 -8.132852896850162e-01 7.68619e-10 1.09855e-09 2 5.543785568933662e-02 5.543785560284252e-02 8.64941e-11 1.49533e-09 3 -3.027672701378303e-01 -3.027672709297395e-01 7.91909e-10 1.98367e-08 ----------------------------------------------------------------------------------------------------- 8 Al 1 -3.600278998347853e+00 -3.600278998312878e+00 3.49742e-11 1.27356e-08 2 -6.758912455649362e+00 -6.758912455385285e+00 2.64078e-10 1.86732e-09 3 -3.004270433415958e+00 -3.004270433188489e+00 2.27469e-10 3.68216e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 7.464781253807216e-01 7.464781242796604e-01 1.10106e-09 1.19066e-08 2 5.381073145429670e-01 5.381073173030425e-01 2.76008e-09 6.05591e-09 3 -4.851187732384612e-02 -4.851187644145248e-02 8.82394e-10 6.34387e-07 * ----------------------------------------------------------------------------------------------------- 10 Co 1 -2.366160416385771e-01 -2.366160415243699e-01 1.14207e-10 6.92299e-11 2 -1.407831933141977e+00 -1.407831937756371e+00 4.61439e-09 3.20478e-08 * 3 7.146620608486555e-01 7.146620603826560e-01 4.65999e-10 6.37326e-09 ----------------------------------------------------------------------------------------------------- 11 Co 1 -3.206186896222798e+00 -3.206186896253781e+00 3.09828e-11 1.14036e-08 2 4.451067157060724e-01 4.451067154894479e-01 2.16624e-10 1.81372e-08 3 -5.140593457239975e-01 -5.140593478558474e-01 2.13185e-09 1.99122e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 7.609607324941471e-01 7.609607339194662e-01 1.42532e-09 3.54576e-10 2 -6.819031137965299e-01 -6.819031128850281e-01 9.11502e-10 1.11679e-08 3 3.566883940285902e-01 3.566883949819968e-01 9.53407e-10 7.93490e-09 ----------------------------------------------------------------------------------------------------- 13 Co 1 9.137769610755004e-01 9.137769613956500e-01 3.20150e-10 2.39134e-09 2 7.793164275091247e-01 7.793164275964839e-01 8.73592e-11 6.21631e-06 * 3 -1.366984559869976e+00 -1.366984559741426e+00 1.28549e-10 7.80359e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 -5.597844656376540e-01 -5.597844656573693e-01 1.97152e-11 6.73888e-09 2 -1.009104182217108e+00 -1.009104182700835e+00 4.83727e-10 6.26732e-10 3 6.905634810417893e-01 6.905634821335441e-01 1.09175e-09 4.74975e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 5.562056656325303e+00 5.562056656890399e+00 5.65096e-10 5.83000e-09 2 5.101167335369467e+00 5.101167337110354e+00 1.74089e-09 1.18685e-08 3 -1.701423287120083e+00 -1.701423288038959e+00 9.18875e-10 1.56709e-08 ----------------------------------------------------------------------------------------------------- 16 Co 1 5.674589485398222e-01 5.674589485087692e-01 3.10529e-11 5.09639e-09 2 9.640983148384811e-01 9.640983132220976e-01 1.61638e-09 4.62435e-09 3 9.450615251356198e-01 9.450615250198137e-01 1.15806e-10 2.89323e-09 ----------------------------------------------------------------------------------------------------- 17 Co 1 1.118805474627104e+00 1.118805475016367e+00 3.89263e-10 3.16389e-09 2 4.189923234399512e-01 4.189923235054204e-01 6.54692e-11 5.36302e-09 3 -6.118456485032646e-01 -6.118456482707078e-01 2.32557e-10 7.11354e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 -3.085279006347540e+00 -3.085279004970297e+00 1.37724e-09 9.75039e-09 2 3.634375243378178e+00 3.634375242029722e+00 1.34846e-09 7.41432e-09 3 4.840404807559747e+00 4.840404808460660e+00 9.00913e-10 4.73951e-08 * ----------------------------------------------------------------------------------------------------- 19 Co 1 2.984593684327566e-01 2.984593687221888e-01 2.89432e-10 4.14711e-09 2 1.159016324811070e+00 1.159016324744165e+00 6.69049e-11 6.85272e-10 3 -1.568592446526076e+00 -1.568592446966971e+00 4.40895e-10 4.71959e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 3.426643314650812e-01 3.426643312482475e-01 2.16834e-10 2.06061e-09 2 7.693204264171848e-01 7.693204265527211e-01 1.35536e-10 1.15706e-09 3 2.851158996850450e-01 2.851158999129064e-01 2.27861e-10 2.03354e-09 ----------------------------------------------------------------------------------------------------- 21 Co 1 3.444655704302068e+00 3.444655704075136e+00 2.26932e-10 4.28530e-09 2 -1.213533889938904e+00 -1.213533889896397e+00 4.25071e-11 2.57876e-09 3 2.544089298606506e+00 2.544089299844021e+00 1.23751e-09 1.84187e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.776180979434034e+00 2.776180979781205e+00 3.47171e-10 4.37877e-09 2 -1.435584829609923e+00 -1.435584830124362e+00 5.14439e-10 4.21192e-09 3 4.622178681391882e-01 4.622178699049510e-01 1.76576e-09 3.66088e-09 ----------------------------------------------------------------------------------------------------- 23 Co 1 3.896024652136669e-01 3.896024652945391e-01 8.08722e-11 3.58561e-09 2 -1.362247466361190e+00 -1.362247466463860e+00 1.02670e-10 8.02657e-10 3 -1.918736844524513e-01 -1.918736845650056e-01 1.12554e-10 2.06748e-09 ----------------------------------------------------------------------------------------------------- 24 Co 1 -2.071694269932762e+00 -2.071694269582509e+00 3.50253e-10 6.05161e-09 2 1.267181538408319e+00 1.267181538140111e+00 2.68208e-10 6.67876e-09 3 8.830703068222938e-01 8.830703066594742e-01 1.62820e-10 5.03619e-10 ----------------------------------------------------------------------------------------------------- 25 Co 1 -1.709338321580806e+00 -1.709338321477432e+00 1.03374e-10 2.59574e-09 2 -1.686044617595305e+00 -1.686044617751888e+00 1.56583e-10 1.03790e-08 3 -1.420973066688388e+00 -1.420973066428378e+00 2.60010e-10 1.54591e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 1.745136471124872e+00 1.745136468504987e+00 2.61988e-09 6.23613e-09 2 2.012527648696588e+00 2.012527648449378e+00 2.47210e-10 9.49897e-09 3 -1.611216330267800e+00 -1.611216330112765e+00 1.55035e-10 4.31467e-09 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.080113643777350e+00 1.080113643850380e+00 7.30300e-11 2.21072e-08 2 -9.868268622380134e-01 -9.868268622373689e-01 6.44484e-13 1.56207e-09 3 8.937810988806795e-01 8.937810997496949e-01 8.69015e-10 2.14583e-08 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.078118559477814e-01 -1.078118559230842e-01 2.46972e-11 5.23305e-09 2 -5.544475611675133e-01 -5.544475611497546e-01 1.77587e-11 1.07987e-09 3 1.601360227048613e-01 1.601360226816942e-01 2.31671e-11 7.41473e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.494054659726194e+00 -1.494054659322324e+00 4.03871e-10 8.38188e-09 2 4.065663973266775e+00 4.065663978192056e+00 4.92528e-09 5.85220e-09 3 2.958963747574618e+00 2.958963748100656e+00 5.26038e-10 6.17826e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 7.809347043970096e-01 7.809347045849501e-01 1.87940e-10 5.25413e-08 * 2 4.199431169116590e+00 4.199431169235134e+00 1.18544e-10 6.56697e-08 * 3 -4.296581242831671e+00 -4.296581242917326e+00 8.56550e-11 5.36752e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 4.035920177216316e+00 4.035920176317719e+00 8.98597e-10 2.27176e-07 * 2 -6.600570321209052e+00 -6.600570320738251e+00 4.70800e-10 2.06290e-09 3 4.159824013351029e+00 4.159824013278949e+00 7.20801e-11 1.01141e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 -4.052311876373832e+00 -4.052311876433307e+00 5.94751e-11 1.89506e-09 2 2.744315244986089e+00 2.744315244924314e+00 6.17741e-11 2.36824e-09 3 1.613132519209869e+00 1.613132519878338e+00 6.68470e-10 1.69886e-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 dicontinuities. Maximum error obtained for particle = 2, direction = 2: |F_model - F_numer| error = ----------------------- = 6.07943e-06 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 6.07943e-06 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: C Comment: The letter grade C was assigned because the normalized error in the computation was 6.07943e-06 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.