!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Vailhe_Farkas_CoAl__MO_284963179498_004 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 8.407642718784437e-01 8.407642717011754e-01 1.77268e-10 8.18028e-09 2 1.774825140276836e-02 1.774825157250383e-02 1.69735e-10 1.27443e-09 3 2.539562294363830e-02 2.539562364641676e-02 7.02778e-10 7.53002e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 -4.591289074360836e-01 -4.591289067769768e-01 6.59107e-10 6.16613e-09 2 3.882520830848818e-01 3.882520827547126e-01 3.30169e-10 9.35585e-09 3 7.650736572597088e-01 7.650736568526767e-01 4.07032e-10 2.49556e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.314989942968738e-01 1.314989964042579e-01 2.10738e-09 6.53958e-09 2 4.133539096994309e-01 4.133539099550694e-01 2.55639e-10 2.49992e-09 3 -3.259348779515348e-01 -3.259348780671797e-01 1.15645e-10 2.77281e-08 ----------------------------------------------------------------------------------------------------- 4 Al 1 7.387724201742230e-01 7.387724239316193e-01 3.75740e-09 7.20332e-09 2 7.684470745365442e-01 7.684470745959084e-01 5.93643e-11 3.60234e-09 3 6.862231834145365e-01 6.862231858508814e-01 2.43634e-09 1.21781e-07 * ----------------------------------------------------------------------------------------------------- 5 Al 1 2.513823497036746e-01 2.513823495639332e-01 1.39741e-10 4.89968e-10 2 4.455772919304940e-01 4.455772917593093e-01 1.71185e-10 3.71922e-09 3 7.434122792745360e-01 7.434122794818954e-01 2.07359e-10 1.80233e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -8.650752720357581e-01 -8.650752724362222e-01 4.00464e-10 6.16484e-08 * 2 2.102655238103027e-01 2.102655237253201e-01 8.49826e-11 8.38665e-09 3 8.008990142132527e-01 8.008990144381462e-01 2.24893e-10 4.50359e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 -4.214867028081730e-02 -4.214867000436585e-02 2.76451e-10 1.55867e-09 2 -1.614781155455551e+00 -1.614781156308346e+00 8.52795e-10 5.04323e-09 3 -2.286386642615790e+00 -2.286386643057501e+00 4.41711e-10 8.12022e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -2.118356574781496e+00 -2.118356574466800e+00 3.14696e-10 2.33478e-08 2 -1.481728943728173e+00 -1.481728943763604e+00 3.54305e-11 7.56773e-09 3 -6.973170086700161e-01 -6.973170086224618e-01 4.75543e-11 2.28082e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 2.186848131405356e-01 2.186848123427841e-01 7.97752e-10 8.77834e-09 2 -2.816601233017109e-01 -2.816601235028976e-01 2.01187e-10 1.19320e-09 3 4.518832041350933e-01 4.518832035571457e-01 5.77948e-10 1.06974e-08 ----------------------------------------------------------------------------------------------------- 10 Al 1 -1.784676231189134e-01 -1.784676230753796e-01 4.35338e-11 9.24513e-09 2 -3.654133789051054e-01 -3.654133773411807e-01 1.56392e-09 2.31242e-09 3 4.147300288542169e-01 4.147300289731179e-01 1.18901e-10 1.18269e-08 ----------------------------------------------------------------------------------------------------- 11 Al 1 -2.165868680788338e-01 -2.165868690501035e-01 9.71270e-10 1.16118e-08 2 -6.791436168318887e-01 -6.791436167667632e-01 6.51256e-11 7.68061e-09 3 2.806924900732533e-01 2.806924899339173e-01 1.39336e-10 9.96781e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 5.414252270057409e-01 5.414252224914825e-01 4.51426e-09 3.16138e-08 * 2 6.143598623696074e-01 6.143598603776507e-01 1.99196e-09 4.32928e-09 3 -1.168253392824548e+00 -1.168253392803899e+00 2.06488e-11 5.31577e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -5.335315499389185e-01 -5.335315520644215e-01 2.12550e-09 6.69460e-08 * 2 -7.495775340977513e-01 -7.495775341146504e-01 1.68991e-11 5.77144e-09 3 -2.317197745105810e+00 -2.317197744624196e+00 4.81614e-10 2.40857e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 -6.231345325431854e-01 -6.231345326189592e-01 7.57738e-11 1.39341e-09 2 -5.343546189361270e-01 -5.343546186690987e-01 2.67028e-10 2.23436e-09 3 6.591669898802909e-01 6.591669896954009e-01 1.84890e-10 4.55295e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.497430979522986e+00 2.497430979940592e+00 4.17606e-10 2.41570e-08 2 9.296106111272143e-01 9.296106111913658e-01 6.41515e-11 5.19557e-09 3 6.772665710044070e-01 6.772665695124610e-01 1.49195e-09 9.69040e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 4.086169852503695e-01 4.086169846051920e-01 6.45178e-10 1.15806e-08 2 1.275026529052973e+00 1.275026528917393e+00 1.35581e-10 3.78790e-09 3 5.491730187284752e-01 5.491730197046769e-01 9.76202e-10 6.51011e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 4.835659928393016e-01 4.835659937983370e-01 9.59035e-10 5.01406e-09 2 5.770240838280715e-01 5.770240836244667e-01 2.03605e-10 1.67239e-09 3 -1.580663683711756e-01 -1.580663689185262e-01 5.47351e-10 1.88533e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.827687166395806e-01 2.827687156059271e-01 1.03365e-09 5.86106e-08 * 2 3.996256520322848e-01 3.996256530341026e-01 1.00182e-09 1.69207e-08 3 3.190144212169904e-01 3.190144283955795e-01 7.17859e-09 6.95279e-08 * ----------------------------------------------------------------------------------------------------- 19 Al 1 2.181714477508034e-01 2.181714477079975e-01 4.28059e-11 3.39327e-09 2 7.941544722824488e-01 7.941544721737145e-01 1.08734e-10 7.99436e-11 3 -5.722670556848918e-01 -5.722670555090985e-01 1.75793e-10 1.49644e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 8.864286043243887e-01 8.864286043247139e-01 3.25184e-13 1.58959e-06 * 2 7.665680284590411e-02 7.665680284868419e-02 2.78008e-12 1.12093e-09 3 -8.285222933089335e-01 -8.285222933702977e-01 6.13642e-11 5.86844e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.078914227548352e+00 -1.078914227331357e+00 2.16995e-10 1.00666e-09 2 7.991008321965190e-02 7.991008227071458e-02 9.48937e-10 2.29681e-09 3 5.669085699751159e-01 5.669085689693130e-01 1.00580e-09 2.69889e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 7.363760399257302e-01 7.363760390644819e-01 8.61248e-10 3.54327e-09 2 2.107907059329970e+00 2.107907059191199e+00 1.38771e-10 2.71094e-09 3 2.502135739211826e+00 2.502135739670705e+00 4.58879e-10 9.03917e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -8.135092751822444e-01 -8.135092751387911e-01 4.34532e-11 1.67693e-09 2 6.375137909294394e-01 6.375137908694157e-01 6.00237e-11 1.25004e-08 3 -6.482193839529772e-01 -6.482193839604101e-01 7.43294e-12 1.59781e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 1.298165553577239e-02 1.298165590628461e-02 3.70512e-10 7.08240e-10 2 9.469645841476654e-02 9.469645805029837e-02 3.64468e-10 8.85237e-09 3 -9.507157867698993e-01 -9.507157878566400e-01 1.08674e-09 3.82381e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.889070188335244e-01 -3.889070185956818e-01 2.37843e-10 5.66949e-09 2 -1.654586327197697e+00 -1.654586328305751e+00 1.10805e-09 2.11146e-08 3 1.483137340580672e+00 1.483137340616408e+00 3.57361e-11 1.86212e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -2.411582693567412e-01 -2.411582700478897e-01 6.91149e-10 8.17554e-09 2 6.905169124764406e-01 6.905169123672968e-01 1.09144e-10 5.73410e-10 3 -5.073050745623240e-01 -5.073050747089998e-01 1.46676e-10 8.09585e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.298580119882691e+00 1.298580119694892e+00 1.87799e-10 8.88749e-09 2 -2.033386256260848e+00 -2.033386255746481e+00 5.14367e-10 1.54288e-08 3 7.826372240069512e-02 7.826372528391688e-02 2.88322e-09 2.09682e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -6.293156371493107e-01 -6.293156373056837e-01 1.56373e-10 1.17436e-08 2 6.477172819279106e-01 6.477172814814568e-01 4.46454e-10 5.03918e-09 3 -5.870986295708689e-01 -5.870986294526530e-01 1.18216e-10 3.04947e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 -3.970635778882778e-01 -3.970635767537736e-01 1.13450e-09 1.03058e-08 2 -2.889508696880365e-01 -2.889508704085068e-01 7.20470e-10 8.75560e-09 3 8.903319339740210e-01 8.903319335196634e-01 4.54358e-10 1.48957e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.878809902924679e-01 -7.878809907818982e-01 4.89430e-10 4.30485e-09 2 -5.178139894264351e-01 -5.178139894755273e-01 4.90922e-11 9.63589e-09 3 -1.481686804826294e-01 -1.481686805525426e-01 6.99132e-11 2.13033e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 -4.883821891137699e-01 -4.883821887310402e-01 3.82730e-10 5.60096e-09 2 -3.318398494479540e-01 -3.318398495843979e-01 1.36444e-10 5.82098e-09 3 -2.674821995375401e-01 -2.674821999697159e-01 4.32176e-10 3.04482e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 3.141125657075802e-01 3.141125657726911e-01 6.51109e-11 2.82758e-09 2 -6.351270710238276e-01 -6.351270701427598e-01 8.81068e-10 4.91760e-09 3 -4.307726477317879e-01 -4.307726502783984e-01 2.54661e-09 6.42491e-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 = --------------------------------- = 3.68398e-08 max{(|F_model|+|F_numer|)/2, 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 4.741811485585704e-01 4.741811481300037e-01 4.28567e-10 1.09234e-06 * 2 5.982953660671023e-01 5.982953661596330e-01 9.25306e-11 6.24135e-09 3 9.087574921185586e-01 9.087574920980810e-01 2.04776e-11 5.69241e-09 ----------------------------------------------------------------------------------------------------- 2 Co 1 1.047815993655940e+00 1.047815994417695e+00 7.61755e-10 4.34256e-09 2 1.542685690806366e+00 1.542685690845840e+00 3.94740e-11 1.78054e-09 3 -9.348687722515211e-01 -9.348687719817350e-01 2.69786e-10 8.76698e-09 ----------------------------------------------------------------------------------------------------- 3 Co 1 -1.374823383756612e+00 -1.374823383474860e+00 2.81752e-10 8.07052e-09 2 -1.111986491348445e+00 -1.111986490712270e+00 6.36175e-10 1.06486e-08 3 9.994957039908845e-01 9.994957040175856e-01 2.67011e-11 2.51256e-09 ----------------------------------------------------------------------------------------------------- 4 Co 1 -1.563284250037314e+00 -1.563284249762866e+00 2.74448e-10 9.46119e-10 2 -1.531374327405979e+00 -1.531374327448966e+00 4.29863e-11 8.59863e-09 3 5.574890182525583e-01 5.574890178078270e-01 4.44731e-10 1.03255e-08 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.519834597218944e-01 -1.519834608091377e-01 1.08724e-09 4.23349e-09 2 -1.070582844805716e-01 -1.070582856520337e-01 1.17146e-09 8.58938e-09 3 -1.161316802127750e+00 -1.161316803257946e+00 1.13020e-09 1.14391e-08 ----------------------------------------------------------------------------------------------------- 6 Co 1 -3.604829496312060e-01 -3.604829497423413e-01 1.11135e-10 7.95726e-09 2 6.128751583701796e-01 6.128751583943779e-01 2.41983e-11 9.48672e-09 3 5.015941658349554e-01 5.015941647212450e-01 1.11371e-09 1.19110e-08 ----------------------------------------------------------------------------------------------------- 7 Co 1 -1.616188725561466e-01 -1.616188725825848e-01 2.64382e-11 5.94393e-09 2 9.080012388917644e-01 9.080012390212183e-01 1.29454e-10 2.47231e-09 3 1.070381371520494e+00 1.070381371987286e+00 4.66792e-10 7.29305e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 1.112367820065219e-01 1.112367824235424e-01 4.17020e-10 9.21821e-10 2 8.851732348623466e-01 8.851732345424693e-01 3.19877e-10 1.86216e-08 3 1.241056457881397e+00 1.241056458173747e+00 2.92350e-10 1.46290e-09 ----------------------------------------------------------------------------------------------------- 9 Co 1 8.915919656473306e-01 8.915919642357122e-01 1.41162e-09 1.33506e-09 2 8.580585931711953e-01 8.580585908273058e-01 2.34389e-09 6.54156e-09 3 6.682511662020483e-01 6.682511656744912e-01 5.27557e-10 1.34996e-08 ----------------------------------------------------------------------------------------------------- 10 Co 1 -5.101716685702729e-01 -5.101716699383413e-01 1.36807e-09 1.02352e-08 2 -5.731873958412642e-01 -5.731873965280744e-01 6.86810e-10 9.87622e-09 3 1.529217080454077e+00 1.529217080945186e+00 4.91109e-10 7.93440e-09 ----------------------------------------------------------------------------------------------------- 11 Co 1 8.501607708633169e-01 8.501607726386249e-01 1.77531e-09 3.76850e-09 2 2.290641230356361e+00 2.290641229357566e+00 9.98796e-10 2.44011e-09 3 -7.499305092202143e-01 -7.499305116954245e-01 2.47521e-09 1.63222e-08 ----------------------------------------------------------------------------------------------------- 12 Co 1 1.739348112224657e+00 1.739348114430485e+00 2.20583e-09 6.16345e-09 2 -2.081429937143582e+00 -2.081429936502090e+00 6.41492e-10 6.64854e-09 3 3.595209754867867e-01 3.595209755782244e-01 9.14377e-11 7.25327e-09 ----------------------------------------------------------------------------------------------------- 13 Co 1 5.282514717160040e-01 5.282514736070040e-01 1.89100e-09 1.42641e-08 2 -5.787824911124245e-01 -5.787824906462853e-01 4.66139e-10 3.96545e-09 3 1.627038667933989e+00 1.627038668101890e+00 1.67901e-10 1.09767e-08 ----------------------------------------------------------------------------------------------------- 14 Co 1 -9.225611409638083e-01 -9.225611409184742e-01 4.53341e-11 7.33713e-09 2 -7.562141470866213e-01 -7.562141466795264e-01 4.07095e-10 8.33333e-09 3 4.906910248802597e-01 4.906910249087493e-01 2.84897e-11 2.27950e-09 ----------------------------------------------------------------------------------------------------- 15 Co 1 -1.104781618519789e+00 -1.104781615693775e+00 2.82601e-09 1.68435e-09 2 -1.351254212727049e+00 -1.351254213192407e+00 4.65358e-10 6.44532e-09 3 1.075346771895607e-01 1.075346771046860e-01 8.48747e-11 2.05271e-09 ----------------------------------------------------------------------------------------------------- 16 Co 1 -1.438659060471145e+00 -1.438659058853469e+00 1.61768e-09 1.33751e-08 2 -2.702466129628331e-01 -2.702466102762542e-01 2.68658e-09 1.06746e-08 3 -6.662897136027963e-01 -6.662897134289029e-01 1.73893e-10 5.50688e-09 ----------------------------------------------------------------------------------------------------- 17 Co 1 7.808442779998768e-01 7.808442776848529e-01 3.15024e-10 8.85420e-09 2 7.273024049221890e-01 7.273024023681451e-01 2.55404e-09 6.26492e-09 3 1.168737081617486e-01 1.168737095332218e-01 1.37147e-09 1.05519e-09 ----------------------------------------------------------------------------------------------------- 18 Co 1 1.955891690859357e-01 1.955891688271282e-01 2.58808e-10 2.12490e-08 2 9.113054362050969e-01 9.113054349520862e-01 1.25301e-09 1.19678e-08 3 1.624049361899053e+00 1.624049361753725e+00 1.45328e-10 1.35367e-08 ----------------------------------------------------------------------------------------------------- 19 Co 1 -7.151924902707656e-01 -7.151924897568666e-01 5.13899e-10 3.35947e-08 2 1.510075664069965e+00 1.510075660489023e+00 3.58094e-09 5.15192e-09 3 -6.765381410518132e-01 -6.765381392959946e-01 1.75582e-09 9.22552e-09 ----------------------------------------------------------------------------------------------------- 20 Co 1 1.249135001541279e-01 1.249134999236979e-01 2.30430e-10 1.27533e-08 2 -1.227781381408822e+00 -1.227781382462438e+00 1.05362e-09 1.83659e-08 3 -1.038908130399887e+00 -1.038908130673835e+00 2.73948e-10 2.61610e-09 ----------------------------------------------------------------------------------------------------- 21 Co 1 1.964590436714949e+00 1.964590435684871e+00 1.03008e-09 3.12140e-09 2 -4.007456084982430e-02 -4.007457301338146e-02 1.21636e-08 9.57552e-09 3 -7.005918035832447e-01 -7.005918027407253e-01 8.42519e-10 2.09118e-09 ----------------------------------------------------------------------------------------------------- 22 Co 1 -5.265895690699313e-01 -5.265895694993173e-01 4.29386e-10 3.26041e-09 2 2.715593428077373e-01 2.715593430210370e-01 2.13300e-10 1.45144e-08 3 -1.103241449465746e+00 -1.103241449634613e+00 1.68867e-10 5.29151e-10 ----------------------------------------------------------------------------------------------------- 23 Co 1 -1.146771849875545e+00 -1.146771849875331e+00 2.14717e-13 2.73667e-09 2 6.380210415690670e-01 6.380210401628985e-01 1.40617e-09 1.19661e-08 3 -6.718043459411800e-01 -6.718043457833952e-01 1.57785e-10 1.72730e-09 ----------------------------------------------------------------------------------------------------- 24 Co 1 -4.032234403711885e-01 -4.032234419120050e-01 1.54082e-09 1.33583e-07 * 2 -1.528412516328635e+00 -1.528412519803859e+00 3.47522e-09 1.89651e-08 3 1.047104351263078e+00 1.047104351407280e+00 1.44202e-10 2.73366e-09 ----------------------------------------------------------------------------------------------------- 25 Co 1 7.018513528980235e-01 7.018513452186288e-01 7.67939e-09 2.01188e-08 2 6.270006757624677e-01 6.270006765738193e-01 8.11352e-10 2.74480e-08 3 -1.246263048336061e+00 -1.246263046572474e+00 1.76359e-09 1.47533e-08 ----------------------------------------------------------------------------------------------------- 26 Co 1 -9.209467682670375e-01 -9.209467680115431e-01 2.55494e-10 9.69291e-09 2 -3.098268982397795e-01 -3.098268979950563e-01 2.44723e-10 9.50990e-10 3 -7.121459514401678e-01 -7.121459525001859e-01 1.06002e-09 3.82104e-09 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.011255864209867e+00 1.011255862698762e+00 1.51111e-09 9.16844e-09 2 1.333224176380878e+00 1.333224184832839e+00 8.45196e-09 1.93285e-08 3 -4.410398043559963e-02 -4.410398174618067e-02 1.31058e-09 1.80253e-08 ----------------------------------------------------------------------------------------------------- 28 Co 1 9.581117618573249e-01 9.581117599790684e-01 1.87826e-09 1.40447e-08 2 -1.193002694854909e+00 -1.193002691928571e+00 2.92634e-09 2.12694e-08 3 -1.178701795684849e+00 -1.178701795902208e+00 2.17359e-10 4.00951e-09 ----------------------------------------------------------------------------------------------------- 29 Co 1 -1.276397041411441e+00 -1.276397035285266e+00 6.12617e-09 2.02804e-08 2 -2.269095096475073e+00 -2.269095086731104e+00 9.74397e-09 4.58207e-08 * 3 -3.571762069445044e+00 -3.571762070411748e+00 9.66704e-10 1.60525e-08 ----------------------------------------------------------------------------------------------------- 30 Co 1 1.192285232228820e+00 1.192285232237393e+00 8.57359e-12 7.15005e-09 2 1.260890401764144e+00 1.260890401737203e+00 2.69409e-11 5.94931e-09 3 -1.424337514151203e+00 -1.424337512488926e+00 1.66228e-09 1.10165e-08 ----------------------------------------------------------------------------------------------------- 31 Co 1 1.200987290739995e+00 1.200987290754435e+00 1.44402e-11 1.06733e-08 2 -1.892961551175200e+00 -1.892961549495845e+00 1.67936e-09 3.11566e-09 3 1.203210669414571e+00 1.203210670309862e+00 8.95291e-10 2.98334e-09 ----------------------------------------------------------------------------------------------------- 32 Co 1 -1.195527567067164e+00 -1.195527566412186e+00 6.54978e-10 1.84640e-09 2 1.847578943434153e+00 1.847578937933253e+00 5.50090e-09 1.38678e-08 3 1.828538134653058e+00 1.828538134022728e+00 6.30330e-10 3.53022e-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 = --------------------------------- = 3.03523e-07 max{(|F_model|+|F_numer|)/2, 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 -3.984189620936034e-01 -3.499862865743718e-01 4.84327e-02 2.75713e-08 2 -4.380187428465042e-01 -4.311390312043715e-01 6.87971e-03 8.53612e-09 3 -8.497704629060748e-02 -5.150759083669683e-02 3.34695e-02 3.02539e-07 ----------------------------------------------------------------------------------------------------- 2 Al 1 -1.359245398828987e+00 -1.360077729144841e+00 8.32330e-04 1.30398e-08 2 5.087118125711932e+00 5.067659267602410e+00 1.94589e-02 6.10927e-07 3 -7.307039789270540e+00 -7.302108155152335e+00 4.93163e-03 4.42423e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 -1.508028057781687e+00 -1.518806678619853e+00 1.07786e-02 1.51612e-07 2 -6.622837667446666e+00 -6.646534773391481e+00 2.36971e-02 8.38252e-09 3 3.107769098005737e+00 3.152883267431665e+00 4.51142e-02 4.99995e-06 ----------------------------------------------------------------------------------------------------- 4 Co 1 -9.517377480786687e-01 -9.237790056728904e-01 2.79587e-02 9.85256e-09 2 9.643303668966619e-01 8.702992118687233e-01 9.40312e-02 1.05906e-06 3 1.167905868502655e+00 1.143410467308200e+00 2.44954e-02 6.99599e-09 ----------------------------------------------------------------------------------------------------- 5 Co 1 8.287862465079502e-01 7.739124947720185e-01 5.48738e-02 2.77610e-06 2 4.194615118718331e-01 4.369976170881634e-01 1.75361e-02 4.83654e-06 3 7.070579971433884e-01 7.710498248168411e-01 6.39918e-02 2.32857e-06 ----------------------------------------------------------------------------------------------------- 6 Al 1 -8.568335451696797e-01 -7.076445193947197e-01 1.49189e-01 5.93882e-09 2 -5.531959880343938e-01 -5.740121380497095e-01 2.08162e-02 1.63269e-07 3 4.134064808017307e-02 -2.975130376140773e-02 7.10920e-02 1.17411e-08 ----------------------------------------------------------------------------------------------------- 7 Co 1 -9.008380691027722e-01 -9.741891743404156e-01 7.33511e-02 3.39069e-09 2 3.861043041037350e-01 4.281541423351132e-01 4.20498e-02 9.10538e-10 3 -5.552448529686622e-01 -5.056359513209887e-01 4.96089e-02 9.58023e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 3.153051492251949e-01 3.128663342337291e-01 2.43881e-03 1.28670e-05 2 -4.416002200214596e+00 -4.454492349056495e+00 3.84901e-02 3.09634e-09 3 -2.697372192243153e+00 -2.719515666687922e+00 2.21435e-02 1.82473e-04 * ----------------------------------------------------------------------------------------------------- 9 Al 1 1.158152552148225e+00 9.860561191314672e-01 1.72096e-01 3.54412e-07 2 -1.552774713760716e+00 -1.494377180408502e+00 5.83975e-02 1.71273e-05 3 -2.971982590608500e-01 -4.552715385867730e-01 1.58073e-01 5.98125e-06 ----------------------------------------------------------------------------------------------------- 10 Co 1 5.842117052312628e-01 6.112444523172372e-01 2.70327e-02 3.43435e-09 2 -8.854201479434470e-01 -9.079674238923749e-01 2.25473e-02 1.14444e-09 3 7.206702095089257e-01 7.709711766538656e-01 5.03010e-02 7.63603e-07 ----------------------------------------------------------------------------------------------------- 11 Co 1 -2.642612723586832e+00 -2.594196957492676e+00 4.84158e-02 2.52626e-06 2 5.584382264023593e-01 5.409723740881548e-01 1.74659e-02 3.81810e-08 3 -1.258031274772063e+00 -1.243016278240644e+00 1.50150e-02 3.88948e-05 * ----------------------------------------------------------------------------------------------------- 12 Al 1 -2.632564067335125e+00 -2.728927951696043e+00 9.63639e-02 1.72503e-09 2 4.548174128841311e-01 5.714535455160428e-01 1.16636e-01 1.83922e-05 3 -1.488395345239745e+00 -1.532905476399261e+00 4.45101e-02 2.63877e-09 ----------------------------------------------------------------------------------------------------- 13 Co 1 6.871897572800360e-01 7.153392437789390e-01 2.81495e-02 2.31750e-09 2 -9.152997847201375e-02 -4.616997758298668e-02 4.53600e-02 2.96461e-09 3 -4.659365984920064e-01 -4.650749758147003e-01 8.61623e-04 1.47174e-05 ----------------------------------------------------------------------------------------------------- 14 Co 1 -6.337212255479001e-01 -6.608134873336098e-01 2.70923e-02 6.25735e-09 2 -1.044486032150624e+00 -1.147437361144664e+00 1.02951e-01 7.70404e-09 3 4.436219620147058e-01 5.615715082705056e-01 1.17950e-01 2.73678e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 4.697922502153282e+00 4.711175464570586e+00 1.32530e-02 7.09454e-05 * 2 2.606784197377369e+00 2.636852986753736e+00 3.00688e-02 4.48454e-09 3 -1.680474230246546e+00 -1.735337279291201e+00 5.48630e-02 1.62402e-05 ----------------------------------------------------------------------------------------------------- 16 Co 1 -1.230469864216341e+00 -1.211815495690131e+00 1.86544e-02 1.58875e-03 * 2 1.409461946167345e+00 1.430436547881996e+00 2.09746e-02 1.32492e-05 3 2.105559762289583e-01 1.599973695865647e-01 5.05586e-02 1.45392e-04 * ----------------------------------------------------------------------------------------------------- 17 Co 1 1.321301153798227e+00 1.420313784697839e+00 9.90126e-02 1.06968e-06 2 8.030652303799294e-01 8.402657670523909e-01 3.72005e-02 1.10260e-09 3 -8.115213453857507e-02 -1.309761102034775e-01 4.98240e-02 4.52664e-06 ----------------------------------------------------------------------------------------------------- 18 Al 1 -3.791783903827344e+00 -3.808684237354442e+00 1.69003e-02 1.83778e-07 2 1.682185231694890e-01 6.505542076058139e-02 1.03163e-01 9.09882e-04 * 3 1.718882750553394e+00 1.705144434652874e+00 1.37383e-02 1.53918e-03 * ----------------------------------------------------------------------------------------------------- 19 Co 1 1.292095298901308e-01 2.019687479311190e-01 7.27592e-02 2.45271e-09 2 1.085475784289714e+00 1.170958612669502e+00 8.54828e-02 4.10672e-09 3 -1.417935921396165e+00 -1.520501711945742e+00 1.02566e-01 5.54549e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 9.782838550588163e-01 8.142838543332691e-01 1.64000e-01 3.41555e-06 2 3.498229819915650e-01 2.427515074854908e-01 1.07071e-01 2.29130e-07 3 -5.748863153157211e-01 -4.351408137291669e-01 1.39746e-01 7.63189e-09 ----------------------------------------------------------------------------------------------------- 21 Co 1 2.158825151627185e+00 2.168512962337404e+00 9.68781e-03 3.58725e-09 2 -9.770107536023005e-01 -9.847469493028567e-01 7.73620e-03 4.70978e-04 * 3 1.705264945153736e+00 1.702426754040733e+00 2.83819e-03 3.99570e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.621097327803663e+00 2.613037467095813e+00 8.05986e-03 5.59786e-08 2 -1.769099475133799e+00 -1.815015552044656e+00 4.59161e-02 1.24500e-05 3 5.787182730174704e-02 7.848173511659462e-02 2.06099e-02 2.37242e-05 ----------------------------------------------------------------------------------------------------- 23 Co 1 -6.224908069033391e-01 -6.751408094552442e-01 5.26500e-02 3.66229e-08 2 8.282534225842725e-02 1.968699392723817e-01 1.14045e-01 2.09561e-07 3 -7.098226577533264e-01 -7.929160172611912e-01 8.30934e-02 7.36871e-09 ----------------------------------------------------------------------------------------------------- 24 Co 1 -1.267603498373973e+00 -1.237983852387042e+00 2.96196e-02 1.17067e-08 2 5.171883952419823e-02 -1.485581900704642e-02 6.65747e-02 1.66250e-06 3 1.538182592969629e+00 1.533124667749112e+00 5.05793e-03 2.32543e-06 ----------------------------------------------------------------------------------------------------- 25 Co 1 -2.038521650254845e+00 -2.037635481176822e+00 8.86169e-04 2.19060e-06 2 -1.797831331856027e+00 -1.818422166634250e+00 2.05908e-02 4.50203e-09 3 -1.759250548735406e+00 -1.751723512784912e+00 7.52704e-03 3.43151e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 3.993106141515786e+00 3.995606114935527e+00 2.49997e-03 5.26666e-09 2 2.182656050656870e+00 2.193774099521125e+00 1.11180e-02 7.79734e-05 * 3 2.676125170433769e+00 2.639143237674387e+00 3.69819e-02 2.72151e-09 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.350873412127297e+00 1.419412382722592e+00 6.85390e-02 2.08431e-09 2 -7.043153172873091e-01 -7.120081787654801e-01 7.69286e-03 4.11170e-08 3 1.279735861109226e+00 1.293545226869764e+00 1.38094e-02 9.89207e-06 ----------------------------------------------------------------------------------------------------- 28 Al 1 3.077427444397405e-01 2.429972641185138e-01 6.47455e-02 2.84767e-04 * 2 -3.571171594541993e-01 -2.636525116948247e-01 9.34646e-02 3.44132e-09 3 2.116018997276508e-01 2.621924342994660e-01 5.05905e-02 1.40975e-03 * ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.173838741226575e+00 -1.169829885945289e+00 4.00886e-03 2.03306e-07 2 3.862431166693178e+00 3.833069924200611e+00 2.93612e-02 2.10927e-08 3 3.467001234187208e+00 3.449164135101940e+00 1.78371e-02 1.37092e-08 ----------------------------------------------------------------------------------------------------- 30 Al 1 9.315417455791433e-01 9.837022074591411e-01 5.21605e-02 4.86257e-08 2 4.394935779973854e+00 4.425224501122254e+00 3.02887e-02 1.91231e-05 3 -4.195194340748567e+00 -4.193545062187519e+00 1.64928e-03 9.98850e-06 ----------------------------------------------------------------------------------------------------- 31 Al 1 4.153859169928922e+00 4.155029181356173e+00 1.17001e-03 9.79273e-04 * 2 -6.407497720653864e+00 -6.467870771256164e+00 6.03731e-02 1.39503e-09 3 4.201434099784075e+00 4.217229738532970e+00 1.57956e-02 1.86773e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 -4.208699881987188e+00 -4.165950411146604e+00 4.27495e-02 1.06974e-08 2 2.749471438503873e+00 2.828009216275281e+00 7.85378e-02 2.63962e-05 3 1.317889366366954e+00 1.379717840608438e+00 6.18285e-02 9.87301e-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 = 6, direction = 3: |F_model - F_numer| error = --------------------------------- = 2.00000e+00 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.00000e+00 Machine precision = 2.22045e-16 Grade: F Comment: The letter grade F was assigned because the normalized error in the computation was 2.00000e+00 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. 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.